============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. HIS 7 0.900 -54.137 22.889 30.699 -99.200 -91.000 TYR 32 0.840 -63.071 15.281 13.002 -99.200 -91.000 TYR 42 0.840 -58.321 21.611 18.838 -99.200 -91.000 PHE 46 1.000 -51.643 13.402 20.080 -99.200 -91.000 PHE 48 1.000 -55.607 9.825 23.026 -99.200 -91.000 PHE 67 1.000 -65.071 -3.943 25.055 -99.200 -91.000 HIS 68 0.900 -70.544 -0.448 26.710 -99.200 -91.000 TYR 85 0.840 -51.753 -18.095 34.784 -99.200 -91.000 PHE 92 1.000 -53.964 -9.425 24.926 -99.200 -91.000 PHE 96 1.000 -50.191 -9.914 20.479 -99.200 -91.000 HIS 107 0.900 -41.119 -19.675 22.908 -99.200 -91.000 PHE 109 1.000 -42.550 -11.107 30.021 -99.200 -91.000 PHE 110 1.000 -49.089 -10.718 25.895 -99.200 -91.000 PHE 126 1.000 -28.463 -7.611 27.291 -99.200 -91.000 TRP 128 1.040 -30.317 -17.707 21.878 -99.200 -91.000 TRP6 128 1.020 -28.553 -17.255 20.369 -99.200 -91.000 HIS 132 0.900 -24.785 -20.046 20.266 -99.200 -91.000 HIS 136 0.900 -22.330 -23.434 20.471 -99.200 -91.000 HIS 148 0.900 -26.920 1.399 20.045 -99.200 -91.000 PHE 153 1.000 -37.994 7.345 22.114 -99.200 -91.000 HIS 154 0.900 -34.478 0.986 19.693 -99.200 -91.000 TYR 159 0.840 -30.478 -3.690 30.694 -99.200 -91.000 PHE 174 1.000 -31.339 11.087 32.680 -99.200 -91.000 PHE 177 1.000 -25.194 -1.271 30.992 -99.200 -91.000 TRP 179 1.040 -24.296 -2.134 25.590 -99.200 -91.000 TRP6 179 1.020 -26.520 -2.106 26.394 -99.200 -91.000 TYR 186 0.840 -31.580 8.980 7.053 -99.200 -91.000 PHE 211 1.000 -22.362 -8.569 14.906 -99.200 -91.000 HIS 216 0.900 -16.830 -15.723 20.262 -99.200 -91.000 PHE 221 1.000 -29.245 -4.037 13.673 -99.200 -91.000 HIS 234 0.900 -40.445 5.320 5.584 -99.200 -91.000 PHE 235 1.000 -33.159 2.556 8.496 -99.200 -91.000 PHE 239 1.000 -29.032 -1.386 7.464 -99.200 -91.000 PHE 240 1.000 -33.910 -2.792 8.883 -99.200 -91.000 PHE 250 1.000 -19.198 -11.702 12.904 -99.200 -91.000 PHE 256 1.000 -36.654 -5.901 11.941 -99.200 -91.000 TRP 270 1.040 -46.431 -8.092 13.836 -99.200 -91.000 TRP6 270 1.020 -46.632 -6.819 15.825 -99.200 -91.000 TYR 272 0.840 -42.070 -9.431 11.483 -99.200 -91.000 PHE 284 1.000 -46.414 -7.400 21.810 -99.200 -91.000 PHE 307 1.000 -39.071 -15.397 25.565 -99.200 -91.000 TRP 317 1.040 -50.417 -4.769 38.885 -99.200 -91.000 TRP6 317 1.020 -49.505 -2.614 39.243 -99.200 -91.000 PHE 340 1.000 -53.567 -5.911 10.347 -99.200 -91.000 HIS 346 0.900 -59.023 4.833 3.509 -99.200 -91.000 TYR 349 0.840 -57.198 10.397 -1.046 -99.200 -91.000 PHE 361 1.000 -47.523 25.084 -1.415 -99.200 -91.000 PHE 377 1.000 -45.165 18.052 5.097 -99.200 -91.000 TRP 393 1.040 -53.139 24.433 18.977 -99.200 -91.000 TRP6 393 1.020 -53.789 22.320 19.822 -99.200 -91.000 PHE 409 1.000 -49.405 14.546 7.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jjeA1 THR 15 HA 0.01 -0.10 0.19 -0.75 4.39 3.73 2jjeA1 THR 15 HB 0.00 -0.01 0.00 -0.04 4.32 4.28 2jjeA1 THR 15 HG23 0.01 -0.01 -0.25 -0.04 1.22 0.92 2jjeA1 THR 16 H 0.02 0.06 0.09 -0.55 8.28 7.90 2jjeA1 THR 16 HA 0.02 0.28 0.72 -0.75 4.39 4.65 2jjeA1 THR 16 HB 0.02 0.11 -0.03 -0.04 4.32 4.37 2jjeA1 THR 16 HG23 0.02 -0.04 0.01 -0.04 1.22 1.16 2jjeA1 PRO 17 HA 0.05 0.06 0.38 -0.51 4.44 4.42 2jjeA1 PRO 17 HB2 0.04 0.07 -0.04 -0.04 2.28 2.31 2jjeA1 PRO 17 HB3 0.05 -0.07 -0.06 -0.04 2.02 1.90 2jjeA1 PRO 17 HG2 0.03 0.17 0.05 -0.04 2.03 2.24 2jjeA1 PRO 17 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 2jjeA1 PRO 17 HD2 0.03 0.12 0.20 -0.04 3.68 3.99 2jjeA1 PRO 17 HD3 0.02 0.23 0.22 -0.04 3.65 4.08 2jjeA1 ASP 18 H 0.04 0.15 -0.27 -0.55 8.40 7.78 2jjeA1 ASP 18 HA 0.05 0.10 0.43 -0.75 4.63 4.46 2jjeA1 ASP 18 HB2 0.03 0.05 0.10 -0.04 2.71 2.85 2jjeA1 ASP 18 HB3 0.03 0.03 0.08 -0.04 2.70 2.80 2jjeA1 ARG 19 H 0.04 0.52 -0.33 -0.55 8.46 8.13 2jjeA1 ARG 19 HA 0.04 0.17 0.85 -0.75 4.34 4.66 2jjeA1 ARG 19 HB2 0.02 -0.07 0.12 -0.04 1.90 1.93 2jjeA1 ARG 19 HB3 0.02 -0.00 0.10 -0.04 1.80 1.88 2jjeA1 ARG 19 HG2 0.02 0.04 0.03 -0.04 1.67 1.71 2jjeA1 ARG 19 HG3 0.02 -0.03 -0.12 -0.04 1.67 1.50 2jjeA1 ARG 19 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 2jjeA1 ARG 19 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 2jjeA1 VAL 20 H 0.07 0.40 -0.16 -0.55 8.24 7.99 2jjeA1 VAL 20 HA 0.01 0.05 0.33 -0.75 4.13 3.76 2jjeA1 VAL 20 HB 0.08 0.14 0.16 -0.04 2.12 2.47 2jjeA1 VAL 20 HG13 -0.13 -0.01 -0.14 -0.04 0.97 0.66 2jjeA1 VAL 20 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 2jjeA1 HIS 21 H 0.25 0.19 -0.15 -0.55 8.41 8.15 2jjeA1 HIS 21 HA 0.00 0.06 0.35 -0.75 4.63 4.29 2jjeA1 HIS 21 HB2 0.01 0.02 0.01 -0.04 3.26 3.26 2jjeA1 HIS 21 HB3 0.00 0.06 -0.01 -0.04 3.20 3.20 2jjeA1 HIS 21 HD2 0.02 -0.05 -0.04 -0.04 6.97 6.86 2jjeA1 HIS 21 HE1 -0.02 0.23 -0.09 -0.04 7.75 7.83 2jjeA1 GLU 22 H 0.09 0.10 -0.35 -0.55 8.60 7.89 2jjeA1 GLU 22 HA 0.04 0.09 0.48 -0.75 4.29 4.15 2jjeA1 GLU 22 HB2 0.04 -0.00 0.08 -0.04 2.09 2.17 2jjeA1 GLU 22 HB3 0.04 0.08 0.14 -0.04 1.99 2.20 2jjeA1 GLU 22 HG2 0.02 0.03 -0.36 -0.04 2.34 1.99 2jjeA1 GLU 22 HG3 0.02 -0.00 -0.01 -0.04 2.34 2.31 2jjeA1 VAL 23 H 0.02 0.55 -0.04 -0.55 8.24 8.22 2jjeA1 VAL 23 HA 0.01 0.04 0.42 -0.75 4.13 3.84 2jjeA1 VAL 23 HB 0.00 0.06 0.14 -0.04 2.12 2.28 2jjeA1 VAL 23 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 2jjeA1 VAL 23 HG23 0.01 0.03 0.03 -0.04 0.95 0.97 2jjeA1 LEU 24 H -0.01 0.56 -0.04 -0.55 8.37 8.33 2jjeA1 LEU 24 HA -0.02 0.03 0.43 -0.75 4.35 4.04 2jjeA1 LEU 24 HB2 -0.06 0.06 0.08 -0.04 1.64 1.68 2jjeA1 LEU 24 HB3 -0.05 -0.04 -0.03 -0.04 1.64 1.48 2jjeA1 LEU 24 HG -0.05 0.11 0.06 -0.04 1.64 1.72 2jjeA1 LEU 24 HD13 -0.13 -0.03 -0.07 -0.04 0.93 0.66 2jjeA1 LEU 24 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 2jjeA1 GLY 25 H 0.01 0.39 -0.34 -0.55 8.43 7.95 2jjeA1 GLY 25 HA2 0.01 0.10 0.39 -0.51 4.01 4.00 2jjeA1 GLY 25 HA3 0.02 0.07 0.34 -0.51 4.01 3.93 2jjeA1 ARG 26 H 0.01 0.32 -0.42 -0.55 8.46 7.81 2jjeA1 ARG 26 HA 0.01 0.04 0.56 -0.75 4.34 4.20 2jjeA1 ARG 26 HB2 0.00 0.13 0.07 -0.04 1.90 2.06 2jjeA1 ARG 26 HB3 0.00 -0.07 0.09 -0.04 1.80 1.78 2jjeA1 ARG 26 HG2 0.01 -0.06 0.03 -0.04 1.67 1.61 2jjeA1 ARG 26 HG3 0.01 0.24 0.10 -0.04 1.67 1.98 2jjeA1 ARG 26 HD2 0.00 0.01 0.04 -0.04 3.22 3.23 2jjeA1 ARG 26 HD3 0.01 -0.05 0.02 -0.04 3.22 3.15 2jjeA1 SER 27 H -0.00 0.47 -0.19 -0.55 8.46 8.19 2jjeA1 SER 27 HA 0.00 0.17 0.91 -0.75 4.49 4.81 2jjeA1 SER 27 HB2 -0.00 0.06 0.07 -0.04 3.95 4.03 2jjeA1 SER 27 HB3 -0.00 -0.08 0.04 -0.04 3.93 3.85 2jjeA1 MET 28 H -0.00 0.40 0.13 -0.55 8.47 8.45 2jjeA1 MET 28 HA 0.00 0.10 0.76 -0.75 4.52 4.63 2jjeA1 MET 28 HB2 -0.00 0.01 0.03 -0.04 2.15 2.14 2jjeA1 MET 28 HB3 -0.00 0.04 -0.09 -0.04 2.03 1.94 2jjeA1 MET 28 HG2 -0.01 0.09 -0.04 -0.04 2.63 2.63 2jjeA1 MET 28 HG3 -0.02 -0.02 -0.22 -0.04 2.56 2.26 2jjeA1 MET 28 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.00 2jjeA1 LEU 29 H 0.00 0.11 0.12 -0.55 8.37 8.06 2jjeA1 LEU 29 HA 0.00 0.10 0.60 -0.75 4.35 4.30 2jjeA1 LEU 29 HB2 0.01 0.03 0.14 -0.04 1.64 1.78 2jjeA1 LEU 29 HB3 0.00 -0.04 0.12 -0.04 1.64 1.68 2jjeA1 LEU 29 HG 0.00 -0.03 -0.09 -0.04 1.64 1.48 2jjeA1 LEU 29 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 2jjeA1 LEU 29 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 2jjeA1 VAL 30 H 0.01 0.21 0.08 -0.55 8.24 7.99 2jjeA1 VAL 30 HA -0.01 0.11 0.82 -0.75 4.13 4.30 2jjeA1 VAL 30 HB -0.01 0.05 -0.16 -0.04 2.12 1.96 2jjeA1 VAL 30 HG13 0.04 0.05 0.13 -0.04 0.97 1.14 2jjeA1 VAL 30 HG23 0.03 -0.01 -0.00 -0.04 0.95 0.92 2jjeA1 ASP 31 H -0.01 0.22 -0.11 -0.55 8.40 7.95 2jjeA1 ASP 31 HA -0.02 0.26 0.78 -0.75 4.63 4.90 2jjeA1 ASP 31 HB2 -0.03 0.03 0.13 -0.04 2.71 2.80 2jjeA1 ASP 31 HB3 -0.02 -0.03 -0.08 -0.04 2.70 2.54 2jjeA1 GLY 32 H -0.02 0.03 -0.27 -0.55 8.43 7.63 2jjeA1 GLY 32 HA2 -0.07 0.09 0.39 -0.51 4.01 3.92 2jjeA1 GLY 32 HA3 -0.03 -0.04 0.31 -0.51 4.01 3.74 2jjeA1 LEU 33 H -0.09 0.02 0.11 -0.55 8.37 7.86 2jjeA1 LEU 33 HA -0.38 0.15 0.44 -0.75 4.35 3.80 2jjeA1 LEU 33 HB2 -0.06 -0.04 0.06 -0.04 1.64 1.57 2jjeA1 LEU 33 HB3 -0.18 -0.04 0.05 -0.04 1.64 1.43 2jjeA1 LEU 33 HG -0.26 -0.03 0.05 -0.04 1.64 1.35 2jjeA1 LEU 33 HD13 -0.29 -0.01 -0.04 -0.04 0.93 0.55 2jjeA1 LEU 33 HD23 -0.60 0.04 -0.01 -0.04 0.89 0.28 2jjeA1 ASP 34 H -0.38 0.14 0.12 -0.55 8.40 7.73 2jjeA1 ASP 34 HA -0.00 0.19 0.37 -0.75 4.63 4.44 2jjeA1 ASP 34 HB2 -0.15 0.01 0.13 -0.04 2.71 2.66 2jjeA1 ASP 34 HB3 0.23 -0.02 0.07 -0.04 2.70 2.94 2jjeA1 ILE 35 H 0.13 0.01 -0.66 -0.55 8.25 7.18 2jjeA1 ILE 35 HA 0.13 0.20 0.86 -0.75 4.18 4.61 2jjeA1 ILE 35 HB 0.04 -0.08 -0.03 -0.04 1.89 1.78 2jjeA1 ILE 35 HG12 0.13 -0.03 -0.14 -0.04 1.49 1.41 2jjeA1 ILE 35 HG13 0.09 0.01 -0.31 -0.04 1.21 0.96 2jjeA1 ILE 35 HG23 -0.13 0.01 -0.16 -0.04 0.93 0.61 2jjeA1 ILE 35 HD13 -0.02 0.01 -0.25 -0.04 0.88 0.57 2jjeA1 VAL 36 H 0.11 0.05 0.16 -0.55 8.24 8.01 2jjeA1 VAL 36 HA 0.09 0.22 0.73 -0.75 4.13 4.41 2jjeA1 VAL 36 HB 0.09 -0.18 0.13 -0.04 2.12 2.13 2jjeA1 VAL 36 HG13 0.05 0.02 -0.07 -0.04 0.97 0.93 2jjeA1 VAL 36 HG23 0.17 0.10 -0.05 -0.04 0.95 1.13 2jjeA1 LEU 37 H 0.07 0.19 0.02 -0.55 8.37 8.11 2jjeA1 LEU 37 HA 0.10 0.12 0.41 -0.75 4.35 4.23 2jjeA1 LEU 37 HB2 0.11 -0.00 0.08 -0.04 1.64 1.79 2jjeA1 LEU 37 HB3 0.08 0.00 0.01 -0.04 1.64 1.70 2jjeA1 LEU 37 HG 0.27 -0.03 -0.05 -0.04 1.64 1.78 2jjeA1 LEU 37 HD13 0.20 0.00 -0.10 -0.04 0.93 0.98 2jjeA1 LEU 37 HD23 0.17 0.03 -0.09 -0.04 0.89 0.96 2jjeA1 ASP 38 H 0.09 0.71 0.38 -0.55 8.40 9.03 2jjeA1 ASP 38 HA 0.05 0.11 0.84 -0.75 4.63 4.88 2jjeA1 ASP 38 HB2 0.06 0.07 -0.03 -0.04 2.71 2.77 2jjeA1 ASP 38 HB3 0.07 -0.06 0.15 -0.04 2.70 2.82 2jjeA1 LEU 39 H 0.04 0.24 0.14 -0.55 8.37 8.25 2jjeA1 LEU 39 HA 0.07 0.07 0.24 -0.75 4.35 3.98 2jjeA1 LEU 39 HB2 0.02 0.01 0.08 -0.04 1.64 1.71 2jjeA1 LEU 39 HB3 0.02 0.04 0.05 -0.04 1.64 1.71 2jjeA1 LEU 39 HG 0.03 0.07 0.04 -0.04 1.64 1.74 2jjeA1 LEU 39 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 2jjeA1 LEU 39 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 2jjeA1 THR 40 H 0.04 -0.05 -0.17 -0.55 8.28 7.55 2jjeA1 THR 40 HA 0.04 0.20 0.64 -0.75 4.39 4.52 2jjeA1 THR 40 HB 0.03 -0.07 0.07 -0.04 4.32 4.31 2jjeA1 THR 40 HG23 0.02 0.02 -0.12 -0.04 1.22 1.11 2jjeA1 ARG 41 H 0.05 -0.09 -0.11 -0.55 8.46 7.75 2jjeA1 ARG 41 HA 0.04 0.22 0.54 -0.75 4.34 4.39 2jjeA1 ARG 41 HB2 0.04 -0.09 0.03 -0.04 1.90 1.84 2jjeA1 ARG 41 HB3 0.03 0.05 0.01 -0.04 1.80 1.85 2jjeA1 ARG 41 HG2 0.02 0.07 -0.05 -0.04 1.67 1.67 2jjeA1 ARG 41 HG3 0.03 -0.10 -0.13 -0.04 1.67 1.43 2jjeA1 ARG 41 HD2 0.02 0.03 -0.03 -0.04 3.22 3.21 2jjeA1 ARG 41 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 2jjeA1 SER 42 H 0.07 0.16 -0.14 -0.55 8.46 8.00 2jjeA1 SER 42 HA 0.10 0.04 0.53 -0.75 4.49 4.41 2jjeA1 SER 42 HB2 0.11 0.05 0.02 -0.04 3.95 4.09 2jjeA1 SER 42 HB3 0.11 0.03 0.10 -0.04 3.93 4.13 2jjeA1 GLY 43 H 0.11 0.50 0.20 -0.55 8.43 8.69 2jjeA1 GLY 43 HA2 0.07 0.21 0.46 -0.51 4.01 4.24 2jjeA1 GLY 43 HA3 0.07 0.06 0.19 -0.51 4.01 3.81 2jjeA1 GLY 44 H 0.05 0.69 0.15 -0.55 8.43 8.77 2jjeA1 GLY 44 HA2 0.02 0.16 0.38 -0.51 4.01 4.06 2jjeA1 GLY 44 HA3 0.07 0.00 0.40 -0.51 4.01 3.97 2jjeA1 SER 45 H 0.08 0.16 0.24 -0.55 8.46 8.39 2jjeA1 SER 45 HA -0.11 0.13 0.62 -0.75 4.49 4.38 2jjeA1 SER 45 HB2 -0.27 0.01 0.16 -0.04 3.95 3.80 2jjeA1 SER 45 HB3 -0.24 0.03 0.27 -0.04 3.93 3.95 2jjeA1 TYR 46 H 0.11 0.42 -0.46 -0.55 8.29 7.81 2jjeA1 TYR 46 HA 0.04 0.40 1.12 -0.75 4.56 5.36 2jjeA1 TYR 46 HB2 0.02 0.10 0.11 -0.04 3.06 3.26 2jjeA1 TYR 46 HB3 0.03 -0.00 -0.05 -0.04 2.98 2.92 2jjeA1 TYR 46 HD2 0.00 -0.01 -0.19 -0.04 7.15 6.91 2jjeA1 TYR 46 HE2 -0.01 0.00 -0.06 -0.04 6.85 6.75 2jjeA1 LEU 47 H 0.14 0.60 0.30 -0.55 8.37 8.86 2jjeA1 LEU 47 HA 0.12 0.09 0.85 -0.75 4.35 4.65 2jjeA1 LEU 47 HB2 0.12 0.02 0.04 -0.04 1.64 1.78 2jjeA1 LEU 47 HB3 0.11 -0.02 -0.05 -0.04 1.64 1.65 2jjeA1 LEU 47 HG 0.03 0.03 -0.09 -0.04 1.64 1.57 2jjeA1 LEU 47 HD13 0.13 -0.02 -0.08 -0.04 0.93 0.92 2jjeA1 LEU 47 HD23 -0.05 0.01 -0.11 -0.04 0.89 0.70 2jjeA1 VAL 48 H 0.12 0.15 0.14 -0.55 8.24 8.10 2jjeA1 VAL 48 HA 0.14 0.38 0.88 -0.75 4.13 4.78 2jjeA1 VAL 48 HB 0.08 -0.14 -0.01 -0.04 2.12 2.01 2jjeA1 VAL 48 HG13 0.06 0.02 -0.28 -0.04 0.97 0.73 2jjeA1 VAL 48 HG23 0.08 0.04 -0.34 -0.04 0.95 0.68 2jjeA1 ASP 49 H 0.18 0.73 0.16 -0.55 8.40 8.92 2jjeA1 ASP 49 HA 0.09 0.15 0.75 -0.75 4.63 4.87 2jjeA1 ASP 49 HB2 0.14 0.10 0.07 -0.04 2.71 2.98 2jjeA1 ASP 49 HB3 0.18 0.01 0.22 -0.04 2.70 3.07 2jjeA1 ALA 50 H 0.08 0.92 0.33 -0.55 8.40 9.18 2jjeA1 ALA 50 HA 0.05 0.10 0.34 -0.75 4.34 4.07 2jjeA1 ALA 50 HB3 0.05 -0.01 -0.00 -0.04 1.41 1.41 2jjeA1 ILE 51 H 0.07 -0.04 -0.25 -0.55 8.25 7.48 2jjeA1 ILE 51 HA 0.04 0.11 0.57 -0.75 4.18 4.15 2jjeA1 ILE 51 HB 0.07 -0.06 0.09 -0.04 1.89 1.94 2jjeA1 ILE 51 HG12 0.05 -0.03 -0.21 -0.04 1.49 1.27 2jjeA1 ILE 51 HG13 0.07 -0.13 -0.11 -0.04 1.21 1.01 2jjeA1 ILE 51 HG23 0.04 0.03 -0.12 -0.04 0.93 0.84 2jjeA1 ILE 51 HD13 0.07 0.04 -0.05 -0.04 0.88 0.89 2jjeA1 THR 52 H 0.07 -0.03 -0.03 -0.55 8.28 7.73 2jjeA1 THR 52 HA 0.03 0.27 0.80 -0.75 4.39 4.73 2jjeA1 THR 52 HB 0.02 0.08 0.08 -0.04 4.32 4.46 2jjeA1 THR 52 HG23 0.04 0.01 -0.05 -0.04 1.22 1.18 2jjeA1 GLY 53 H 0.05 0.46 0.04 -0.55 8.43 8.44 2jjeA1 GLY 53 HA2 0.04 0.01 0.28 -0.51 4.01 3.83 2jjeA1 GLY 53 HA3 0.02 0.14 0.68 -0.51 4.01 4.33 2jjeA1 ARG 54 H 0.05 -0.09 -0.22 -0.55 8.46 7.64 2jjeA1 ARG 54 HA -0.05 0.11 0.48 -0.75 4.34 4.13 2jjeA1 ARG 54 HB2 -0.04 0.03 0.05 -0.04 1.90 1.90 2jjeA1 ARG 54 HB3 0.08 -0.15 0.06 -0.04 1.80 1.75 2jjeA1 ARG 54 HG2 -0.47 -0.01 -0.07 -0.04 1.67 1.08 2jjeA1 ARG 54 HG3 -0.46 0.18 -0.20 -0.04 1.67 1.15 2jjeA1 ARG 54 HD2 -0.20 -0.01 0.09 -0.04 3.22 3.06 2jjeA1 ARG 54 HD3 -0.13 -0.04 0.02 -0.04 3.22 3.03 2jjeA1 ARG 55 H -0.10 0.17 0.21 -0.55 8.46 8.18 2jjeA1 ARG 55 HA 0.12 0.20 0.92 -0.75 4.34 4.82 2jjeA1 ARG 55 HB2 -0.07 -0.01 0.13 -0.04 1.90 1.92 2jjeA1 ARG 55 HB3 0.03 0.01 -0.05 -0.04 1.80 1.74 2jjeA1 ARG 55 HG2 -0.03 -0.03 -0.07 -0.04 1.67 1.50 2jjeA1 ARG 55 HG3 0.08 0.00 -0.12 -0.04 1.67 1.59 2jjeA1 ARG 55 HD2 -0.09 -0.02 -0.02 -0.04 3.22 3.05 2jjeA1 ARG 55 HD3 -0.04 0.02 -0.07 -0.04 3.22 3.08 2jjeA1 TYR 56 H 0.28 0.60 0.33 -0.55 8.29 8.95 2jjeA1 TYR 56 HA -0.05 0.37 1.04 -0.75 4.56 5.16 2jjeA1 TYR 56 HB2 -0.02 -0.09 0.08 -0.04 3.06 2.99 2jjeA1 TYR 56 HB3 -0.09 -0.00 -0.15 -0.04 2.98 2.70 2jjeA1 TYR 56 HD2 -0.31 0.04 -0.25 -0.04 7.15 6.58 2jjeA1 TYR 56 HE2 -1.03 0.02 -0.07 -0.04 6.85 5.73 2jjeA1 LEU 57 H 0.02 0.84 0.38 -0.55 8.37 9.06 2jjeA1 LEU 57 HA -0.45 0.14 0.76 -0.75 4.35 4.04 2jjeA1 LEU 57 HB2 -0.02 0.02 0.16 -0.04 1.64 1.76 2jjeA1 LEU 57 HB3 -0.01 0.05 0.29 -0.04 1.64 1.92 2jjeA1 LEU 57 HG -0.06 -0.05 -0.20 -0.04 1.64 1.29 2jjeA1 LEU 57 HD13 -0.35 0.01 0.07 -0.04 0.93 0.61 2jjeA1 LEU 57 HD23 0.03 0.04 -0.05 -0.04 0.89 0.87 2jjeA1 ASP 58 H -0.24 0.78 0.41 -0.55 8.40 8.80 2jjeA1 ASP 58 HA 0.06 0.05 0.67 -0.75 4.63 4.65 2jjeA1 ASP 58 HB2 -0.03 0.01 -0.06 -0.04 2.71 2.59 2jjeA1 ASP 58 HB3 -0.10 0.07 0.12 -0.04 2.70 2.74 2jjeA1 MET 59 H 0.08 0.59 0.30 -0.55 8.47 8.89 2jjeA1 MET 59 HA 0.06 0.15 0.64 -0.75 4.52 4.61 2jjeA1 MET 59 HB2 0.03 0.25 0.17 -0.04 2.15 2.55 2jjeA1 MET 59 HB3 0.12 -0.11 0.22 -0.04 2.03 2.22 2jjeA1 MET 59 HG2 0.07 -0.08 -0.32 -0.04 2.63 2.27 2jjeA1 MET 59 HG3 0.19 0.03 -0.09 -0.04 2.56 2.65 2jjeA1 MET 59 HE3 0.02 0.02 -0.15 -0.04 2.10 1.95 2jjeA1 PHE 60 H 0.09 -0.18 -0.20 -0.55 8.34 7.49 2jjeA1 PHE 60 HA -0.04 0.22 0.81 -0.75 4.62 4.86 2jjeA1 PHE 60 HB2 -0.03 0.10 -0.26 -0.04 3.15 2.92 2jjeA1 PHE 60 HB3 -0.03 0.04 -0.20 -0.04 3.06 2.83 2jjeA1 PHE 60 HD2 -0.05 0.08 -0.05 -0.04 7.28 7.21 2jjeA1 PHE 60 HE2 -0.00 0.08 -0.06 -0.04 7.38 7.36 2jjeA1 PHE 60 HZ 0.19 0.07 -0.04 -0.04 7.32 7.49 2jjeA1 THR 61 H -0.23 -0.01 0.04 -0.55 8.28 7.53 2jjeA1 THR 61 HA -0.54 0.02 0.27 -0.75 4.39 3.38 2jjeA1 THR 61 HB -0.16 -0.12 0.12 -0.04 4.32 4.12 2jjeA1 THR 61 HG23 -0.12 0.02 -0.12 -0.04 1.22 0.95 2jjeA1 PHE 62 H -1.79 0.06 -0.19 -0.55 8.34 5.86 2jjeA1 PHE 62 HA -0.61 0.03 0.23 -0.75 4.62 3.51 2jjeA1 PHE 62 HB2 -0.17 0.09 -0.09 -0.04 3.15 2.94 2jjeA1 PHE 62 HB3 -0.11 0.04 0.09 -0.04 3.06 3.04 2jjeA1 PHE 62 HD2 -0.00 0.03 -0.12 -0.04 7.28 7.14 2jjeA1 PHE 62 HE2 0.07 0.01 -0.10 -0.04 7.38 7.32 2jjeA1 PHE 62 HZ 0.05 0.02 -0.08 -0.04 7.32 7.26 2jjeA1 VAL 63 H -0.91 0.06 -0.17 -0.55 8.24 6.66 2jjeA1 VAL 63 HA -0.03 0.08 0.26 -0.75 4.13 3.70 2jjeA1 VAL 63 HB 0.02 0.16 0.08 -0.04 2.12 2.35 2jjeA1 VAL 63 HG13 0.01 -0.01 0.08 -0.04 0.97 1.02 2jjeA1 VAL 63 HG23 0.15 -0.02 -0.07 -0.04 0.95 0.98 2jjeA1 ALA 64 H -0.19 0.56 -0.13 -0.55 8.40 8.09 2jjeA1 ALA 64 HA -0.06 0.08 0.17 -0.75 4.34 3.77 2jjeA1 ALA 64 HB3 0.00 0.04 -0.01 -0.04 1.41 1.40 2jjeA1 SER 65 H -0.03 0.37 -0.44 -0.55 8.46 7.82 2jjeA1 SER 65 HA 0.06 0.02 0.59 -0.75 4.49 4.40 2jjeA1 SER 65 HB2 0.07 -0.10 -0.01 -0.04 3.95 3.87 2jjeA1 SER 65 HB3 0.05 0.06 0.01 -0.04 3.93 4.01 2jjeA1 SER 66 H -0.01 0.36 -0.16 -0.55 8.46 8.10 2jjeA1 SER 66 HA 0.07 0.18 0.97 -0.75 4.49 4.95 2jjeA1 SER 66 HB2 0.23 0.03 -0.16 -0.04 3.95 4.01 2jjeA1 SER 66 HB3 -0.07 -0.03 0.02 -0.04 3.93 3.81 2jjeA1 ALA 67 H 0.02 0.23 0.14 -0.55 8.40 8.25 2jjeA1 ALA 67 HA -0.01 0.19 0.51 -0.75 4.34 4.29 2jjeA1 ALA 67 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 2jjeA1 LEU 68 H 0.00 0.10 0.01 -0.55 8.37 7.93 2jjeA1 LEU 68 HA -0.03 0.13 0.81 -0.75 4.35 4.51 2jjeA1 LEU 68 HB2 -0.01 0.09 0.01 -0.04 1.64 1.70 2jjeA1 LEU 68 HB3 -0.02 -0.02 0.10 -0.04 1.64 1.65 2jjeA1 LEU 68 HG -0.03 -0.04 -0.03 -0.04 1.64 1.50 2jjeA1 LEU 68 HD13 -0.05 0.01 0.01 -0.04 0.93 0.85 2jjeA1 LEU 68 HD23 -0.05 0.03 -0.20 -0.04 0.89 0.63 2jjeA1 GLY 69 H -0.01 -0.00 -0.31 -0.55 8.43 7.56 2jjeA1 GLY 69 HA2 -0.06 -0.01 0.23 -0.51 4.01 3.66 2jjeA1 GLY 69 HA3 -0.02 0.24 0.59 -0.51 4.01 4.31 2jjeA1 MET 70 H 0.02 0.37 0.08 -0.55 8.47 8.38 2jjeA1 MET 70 HA 0.11 0.03 0.38 -0.75 4.52 4.29 2jjeA1 MET 70 HB2 0.07 -0.00 -0.18 -0.04 2.15 2.00 2jjeA1 MET 70 HB3 0.10 0.19 -0.28 -0.04 2.03 2.00 2jjeA1 MET 70 HG2 0.05 -0.08 -0.11 -0.04 2.63 2.45 2jjeA1 MET 70 HG3 0.13 -0.02 -0.08 -0.04 2.56 2.55 2jjeA1 MET 70 HE3 0.15 0.03 -0.04 -0.04 2.10 2.20 2jjeA1 ASN 71 H 0.08 0.08 0.12 -0.55 8.53 8.27 2jjeA1 ASN 71 HA 0.07 -0.01 0.34 -0.75 4.76 4.41 2jjeA1 ASN 71 HB2 0.06 0.15 -0.17 -0.04 2.88 2.88 2jjeA1 ASN 71 HB3 0.06 -0.04 0.13 -0.04 2.79 2.90 2jjeA1 ASN 71 HD21 0.06 0.47 0.11 -0.04 7.03 7.63 2jjeA1 ASN 71 HD22 0.07 0.61 -0.09 -0.04 7.74 8.29 2jjeA1 PRO 72 HA 0.02 0.20 0.47 -0.51 4.44 4.62 2jjeA1 PRO 72 HB2 -0.02 -0.13 -0.00 -0.04 2.28 2.09 2jjeA1 PRO 72 HB3 -0.00 0.17 0.03 -0.04 2.02 2.17 2jjeA1 PRO 72 HG2 -0.00 -0.07 0.04 -0.04 2.03 1.95 2jjeA1 PRO 72 HG3 0.00 0.04 -0.03 -0.04 2.03 2.00 2jjeA1 PRO 72 HD2 0.05 0.02 0.10 -0.04 3.68 3.81 2jjeA1 PRO 72 HD3 0.04 0.29 -0.26 -0.04 3.65 3.68 2jjeA1 PRO 73 HA 0.03 0.08 0.41 -0.51 4.44 4.45 2jjeA1 PRO 73 HB2 -0.01 0.01 0.07 -0.04 2.28 2.31 2jjeA1 PRO 73 HB3 0.01 0.06 0.10 -0.04 2.02 2.14 2jjeA1 PRO 73 HG2 0.00 0.05 0.11 -0.04 2.03 2.16 2jjeA1 PRO 73 HG3 0.01 0.11 0.14 -0.04 2.03 2.25 2jjeA1 PRO 73 HD2 -0.00 0.07 0.23 -0.04 3.68 3.94 2jjeA1 PRO 73 HD3 0.02 0.24 0.30 -0.04 3.65 4.17 2jjeA1 ALA 74 H -0.02 0.15 -0.22 -0.55 8.40 7.76 2jjeA1 ALA 74 HA -0.03 0.08 0.33 -0.75 4.34 3.96 2jjeA1 ALA 74 HB3 -0.07 0.02 0.03 -0.04 1.41 1.35 2jjeA1 LEU 75 H -0.01 0.38 -0.40 -0.55 8.37 7.79 2jjeA1 LEU 75 HA -0.10 0.12 0.81 -0.75 4.35 4.42 2jjeA1 LEU 75 HB2 0.03 0.11 0.09 -0.04 1.64 1.83 2jjeA1 LEU 75 HB3 0.19 0.00 -0.06 -0.04 1.64 1.74 2jjeA1 LEU 75 HG -0.64 -0.01 -0.03 -0.04 1.64 0.93 2jjeA1 LEU 75 HD13 -0.16 -0.01 -0.24 -0.04 0.93 0.47 2jjeA1 LEU 75 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 2jjeA1 VAL 76 H 0.10 0.48 0.02 -0.55 8.24 8.28 2jjeA1 VAL 76 HA 0.37 0.05 0.32 -0.75 4.13 4.11 2jjeA1 VAL 76 HB 0.08 -0.01 -0.01 -0.04 2.12 2.14 2jjeA1 VAL 76 HG13 0.11 0.00 -0.10 -0.04 0.97 0.94 2jjeA1 VAL 76 HG23 0.09 0.03 -0.09 -0.04 0.95 0.93 2jjeA1 ASP 77 H 0.04 0.66 -0.06 -0.55 8.40 8.49 2jjeA1 ASP 77 HA -0.03 0.11 0.48 -0.75 4.63 4.44 2jjeA1 ASP 77 HB2 -0.01 0.10 0.01 -0.04 2.71 2.77 2jjeA1 ASP 77 HB3 -0.02 -0.07 0.07 -0.04 2.70 2.64 2jjeA1 ASP 78 H -0.02 0.27 -0.62 -0.55 8.40 7.48 2jjeA1 ASP 78 HA -0.05 0.04 0.55 -0.75 4.63 4.42 2jjeA1 ASP 78 HB2 -0.01 0.24 0.10 -0.04 2.71 3.00 2jjeA1 ASP 78 HB3 0.13 0.08 0.21 -0.04 2.70 3.08 2jjeA1 ARG 79 H -0.10 0.27 0.25 -0.55 8.46 8.33 2jjeA1 ARG 79 HA -0.27 0.13 0.31 -0.75 4.34 3.75 2jjeA1 GLU 80 H 0.00 0.11 -0.06 -0.55 8.60 8.10 2jjeA1 GLU 80 HA 0.02 0.11 0.54 -0.75 4.29 4.20 2jjeA1 GLU 80 HB2 0.05 -0.00 0.05 -0.04 2.09 2.15 2jjeA1 GLU 80 HB3 0.04 0.03 0.02 -0.04 1.99 2.04 2jjeA1 GLU 80 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2jjeA1 GLU 80 HG3 0.01 -0.03 0.07 -0.04 2.34 2.35 2jjeA1 PHE 81 H 0.17 0.12 -0.24 -0.55 8.34 7.84 2jjeA1 PHE 81 HA 0.03 0.02 0.51 -0.75 4.62 4.44 2jjeA1 PHE 81 HB2 0.02 -0.02 0.11 -0.04 3.15 3.22 2jjeA1 PHE 81 HB3 0.04 0.23 0.16 -0.04 3.06 3.45 2jjeA1 PHE 81 HD2 0.11 0.13 0.02 -0.04 7.28 7.50 2jjeA1 PHE 81 HE2 0.03 0.07 -0.11 -0.04 7.38 7.34 2jjeA1 PHE 81 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.22 2jjeA1 HIS 82 H 0.15 0.54 -0.10 -0.55 8.41 8.46 2jjeA1 HIS 82 HA -0.26 0.02 0.43 -0.75 4.63 4.07 2jjeA1 HIS 82 HB2 -0.02 0.15 0.16 -0.04 3.26 3.51 2jjeA1 HIS 82 HB3 -0.05 -0.04 -0.02 -0.04 3.20 3.04 2jjeA1 HIS 82 HD2 0.12 -0.13 -0.02 -0.04 6.97 6.89 2jjeA1 HIS 82 HE1 0.04 0.04 0.07 -0.04 7.75 7.86 2jjeA1 ALA 83 H 0.03 0.37 -0.27 -0.55 8.40 7.99 2jjeA1 ALA 83 HA -0.03 0.02 0.40 -0.75 4.34 3.98 2jjeA1 ALA 83 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 2jjeA1 GLU 84 H -0.06 0.43 -0.11 -0.55 8.60 8.30 2jjeA1 GLU 84 HA -0.04 0.00 0.48 -0.75 4.29 3.98 2jjeA1 GLU 84 HB2 -0.04 0.10 0.19 -0.04 2.09 2.30 2jjeA1 GLU 84 HB3 0.01 -0.07 0.04 -0.04 1.99 1.92 2jjeA1 GLU 84 HG2 0.03 -0.07 0.03 -0.04 2.34 2.29 2jjeA1 GLU 84 HG3 0.02 0.10 0.09 -0.04 2.34 2.51 2jjeA1 LEU 85 H -0.44 0.79 -0.05 -0.55 8.37 8.13 2jjeA1 LEU 85 HA -0.22 -0.04 0.43 -0.75 4.35 3.76 2jjeA1 LEU 85 HB2 -1.12 0.02 0.06 -0.04 1.64 0.57 2jjeA1 LEU 85 HB3 -0.50 0.12 0.13 -0.04 1.64 1.35 2jjeA1 LEU 85 HG -0.19 -0.02 -0.16 -0.04 1.64 1.23 2jjeA1 LEU 85 HD13 -0.07 -0.03 0.02 -0.04 0.93 0.81 2jjeA1 LEU 85 HD23 -0.17 0.00 -0.05 -0.04 0.89 0.64 2jjeA1 MET 86 H -0.17 0.67 -0.05 -0.55 8.47 8.37 2jjeA1 MET 86 HA -0.10 0.01 0.47 -0.75 4.52 4.14 2jjeA1 MET 86 HB2 -0.10 0.09 0.13 -0.04 2.15 2.23 2jjeA1 MET 86 HB3 -0.07 0.07 0.13 -0.04 2.03 2.12 2jjeA1 MET 86 HG2 -0.05 -0.01 -0.02 -0.04 2.63 2.51 2jjeA1 MET 86 HG3 -0.05 -0.02 -0.11 -0.04 2.56 2.34 2jjeA1 MET 86 HE3 -0.06 0.00 -0.01 -0.04 2.10 1.99 2jjeA1 GLN 87 H -0.08 0.53 -0.17 -0.55 8.47 8.21 2jjeA1 GLN 87 HA -0.04 -0.00 0.40 -0.75 4.36 3.97 2jjeA1 GLN 87 HB2 -0.05 0.29 0.29 -0.04 2.15 2.64 2jjeA1 GLN 87 HB3 -0.04 -0.00 0.06 -0.04 2.02 2.00 2jjeA1 GLN 87 HG2 -0.02 -0.06 0.02 -0.04 2.40 2.31 2jjeA1 GLN 87 HG3 -0.02 -0.01 0.07 -0.04 2.39 2.39 2jjeA1 GLN 87 HE21 0.00 -0.04 0.00 -0.04 6.97 6.90 2jjeA1 GLN 87 HE22 -0.00 -0.05 0.01 -0.04 7.69 7.60 2jjeA1 ALA 88 H -0.08 0.44 -0.21 -0.55 8.40 8.00 2jjeA1 ALA 88 HA -0.05 0.00 0.51 -0.75 4.34 4.05 2jjeA1 ALA 88 HB3 -0.06 -0.03 0.00 -0.04 1.41 1.28 2jjeA1 ALA 89 H -0.09 0.49 -0.10 -0.55 8.40 8.15 2jjeA1 ALA 89 HA -0.09 -0.03 0.37 -0.75 4.34 3.83 2jjeA1 ALA 89 HB3 -0.09 -0.02 0.10 -0.04 1.41 1.35 2jjeA1 LEU 90 H -0.06 0.38 -0.21 -0.55 8.37 7.93 2jjeA1 LEU 90 HA -0.05 0.00 0.41 -0.75 4.35 3.96 2jjeA1 LEU 90 HB2 -0.04 0.11 0.10 -0.04 1.64 1.77 2jjeA1 LEU 90 HB3 -0.03 -0.07 -0.02 -0.04 1.64 1.49 2jjeA1 LEU 90 HG -0.04 0.10 0.04 -0.04 1.64 1.70 2jjeA1 LEU 90 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 2jjeA1 LEU 90 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 2jjeA1 ASN 91 H -0.05 0.27 -0.24 -0.55 8.53 7.97 2jjeA1 ASN 91 HA -0.03 0.15 0.80 -0.75 4.76 4.93 2jjeA1 ASN 91 HB2 -0.02 0.02 -0.01 -0.04 2.88 2.83 2jjeA1 ASN 91 HB3 -0.00 -0.09 0.07 -0.04 2.79 2.73 2jjeA1 ASN 91 HD21 -0.02 -0.01 -0.07 -0.04 7.03 6.89 2jjeA1 ASN 91 HD22 -0.02 0.14 -0.00 -0.04 7.74 7.81 2jjeA1 LYS 92 H -0.01 0.14 0.02 -0.55 8.42 8.02 2jjeA1 LYS 92 HA -0.11 0.14 0.75 -0.75 4.32 4.35 2jjeA1 LYS 92 HB2 -0.22 0.07 -0.07 -0.04 1.87 1.62 2jjeA1 LYS 92 HB3 -0.13 -0.02 0.19 -0.04 1.79 1.78 2jjeA1 LYS 92 HG2 -0.68 0.09 -0.03 -0.04 1.46 0.79 2jjeA1 LYS 92 HG3 -0.43 -0.10 0.13 -0.04 1.46 1.02 2jjeA1 LYS 92 HD2 -0.66 0.04 0.02 -0.04 1.69 1.04 2jjeA1 LYS 92 HD3 -1.45 0.00 0.02 -0.04 1.68 0.21 2jjeA1 LYS 92 HE2 -1.90 -0.00 -0.02 -0.04 2.99 1.02 2jjeA1 LYS 92 HE3 -0.72 -0.10 0.02 -0.04 2.99 2.15 2jjeA1 PRO 93 HA 0.10 0.06 0.48 -0.51 4.44 4.57 2jjeA1 PRO 93 HB2 0.05 0.05 -0.12 -0.04 2.28 2.22 2jjeA1 PRO 93 HB3 0.04 0.06 0.04 -0.04 2.02 2.11 2jjeA1 PRO 93 HG2 0.01 0.00 0.01 -0.04 2.03 2.01 2jjeA1 PRO 93 HG3 0.01 0.05 0.00 -0.04 2.03 2.05 2jjeA1 PRO 93 HD2 -0.02 -0.01 0.16 -0.04 3.68 3.77 2jjeA1 PRO 93 HD3 -0.03 0.23 -0.16 -0.04 3.65 3.66 2jjeA1 SER 94 H 0.11 0.14 0.17 -0.55 8.46 8.34 2jjeA1 SER 94 HA 0.29 0.15 1.01 -0.75 4.49 5.18 2jjeA1 SER 94 HB2 0.02 0.15 0.27 -0.04 3.95 4.34 2jjeA1 SER 94 HB3 0.02 0.00 0.16 -0.04 3.93 4.07 2jjeA1 ASN 95 H 0.14 0.66 0.18 -0.55 8.53 8.96 2jjeA1 ASN 95 HA 0.09 0.25 0.41 -0.75 4.76 4.76 2jjeA1 ASN 95 HB2 0.10 0.19 0.11 -0.04 2.88 3.24 2jjeA1 ASN 95 HB3 0.13 -0.10 0.11 -0.04 2.79 2.88 2jjeA1 ASN 95 HD21 -0.01 -0.34 -0.08 -0.04 7.03 6.56 2jjeA1 ASN 95 HD22 0.04 0.30 -0.22 -0.04 7.74 7.82 2jjeA1 SER 96 H 0.09 0.10 -0.63 -0.55 8.46 7.46 2jjeA1 SER 96 HA 0.12 0.05 0.42 -0.75 4.49 4.34 2jjeA1 SER 96 HB2 0.03 0.06 -0.02 -0.04 3.95 3.98 2jjeA1 SER 96 HB3 0.05 -0.00 -0.01 -0.04 3.93 3.92 2jjeA1 ASP 97 H -0.04 0.30 -0.16 -0.55 8.40 7.95 2jjeA1 ASP 97 HA -0.19 0.22 0.81 -0.75 4.63 4.71 2jjeA1 ASP 97 HB2 -0.09 -0.03 0.12 -0.04 2.71 2.68 2jjeA1 ASP 97 HB3 -0.04 0.05 -0.07 -0.04 2.70 2.60 2jjeA1 VAL 98 H -0.15 0.37 0.11 -0.55 8.24 8.01 2jjeA1 VAL 98 HA -0.27 0.15 0.98 -0.75 4.13 4.24 2jjeA1 VAL 98 HB -0.03 -0.03 0.09 -0.04 2.12 2.10 2jjeA1 VAL 98 HG13 -0.03 -0.00 -0.08 -0.04 0.97 0.82 2jjeA1 VAL 98 HG23 -0.06 -0.01 -0.09 -0.04 0.95 0.75 2jjeA1 TYR 99 H -0.26 0.16 0.09 -0.55 8.29 7.73 2jjeA1 TYR 99 HA 0.04 0.15 0.72 -0.75 4.56 4.72 2jjeA1 TYR 99 HB2 0.04 -0.01 0.01 -0.04 3.06 3.06 2jjeA1 TYR 99 HB3 0.05 -0.03 0.07 -0.04 2.98 3.03 2jjeA1 TYR 99 HD2 0.05 0.00 -0.09 -0.04 7.15 7.08 2jjeA1 TYR 99 HE2 0.06 0.09 -0.08 -0.04 6.85 6.88 2jjeA1 SER 100 H 0.17 0.23 0.23 -0.55 8.46 8.55 2jjeA1 SER 100 HA 0.08 0.23 0.72 -0.75 4.49 4.76 2jjeA1 SER 100 HB2 0.05 -0.09 0.14 -0.04 3.95 4.01 2jjeA1 SER 100 HB3 0.05 0.21 -0.12 -0.04 3.93 4.03 2jjeA1 VAL 101 H 0.05 0.24 0.16 -0.55 8.24 8.14 2jjeA1 VAL 101 HA 0.05 0.13 0.57 -0.75 4.13 4.13 2jjeA1 VAL 101 HB 0.04 -0.01 0.17 -0.04 2.12 2.27 2jjeA1 VAL 101 HG13 0.04 0.02 -0.10 -0.04 0.97 0.89 2jjeA1 VAL 101 HG23 0.04 0.03 0.05 -0.04 0.95 1.03 2jjeA1 ALA 102 H 0.04 0.13 -0.04 -0.55 8.40 7.98 2jjeA1 ALA 102 HA 0.06 0.09 0.35 -0.75 4.34 4.08 2jjeA1 ALA 102 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2jjeA1 MET 103 H 0.06 0.03 -0.31 -0.55 8.47 7.71 2jjeA1 MET 103 HA 0.08 0.07 0.49 -0.75 4.52 4.40 2jjeA1 MET 103 HB2 0.07 0.00 0.10 -0.04 2.15 2.28 2jjeA1 MET 103 HB3 0.11 -0.01 0.16 -0.04 2.03 2.25 2jjeA1 MET 103 HG2 0.10 0.00 -0.22 -0.04 2.63 2.47 2jjeA1 MET 103 HG3 0.07 -0.00 0.02 -0.04 2.56 2.61 2jjeA1 MET 103 HE3 0.17 0.03 -0.03 -0.04 2.10 2.23 2jjeA1 ALA 104 H 0.07 0.40 -0.09 -0.55 8.40 8.24 2jjeA1 ALA 104 HA 0.04 0.04 0.42 -0.75 4.34 4.09 2jjeA1 ALA 104 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 2jjeA1 ARG 105 H 0.06 0.65 -0.04 -0.55 8.46 8.58 2jjeA1 ARG 105 HA 0.04 0.03 0.52 -0.75 4.34 4.18 2jjeA1 ARG 105 HB2 0.08 0.08 0.10 -0.04 1.90 2.13 2jjeA1 ARG 105 HB3 0.07 -0.02 -0.02 -0.04 1.80 1.79 2jjeA1 ARG 105 HG2 0.04 -0.00 0.02 -0.04 1.67 1.69 2jjeA1 ARG 105 HG3 0.05 0.04 0.03 -0.04 1.67 1.74 2jjeA1 ARG 105 HD2 0.04 -0.03 -0.05 -0.04 3.22 3.15 2jjeA1 ARG 105 HD3 0.06 -0.03 -0.08 -0.04 3.22 3.12 2jjeA1 PHE 106 H 0.19 0.41 -0.23 -0.55 8.34 8.15 2jjeA1 PHE 106 HA 0.02 -0.00 0.46 -0.75 4.62 4.34 2jjeA1 PHE 106 HB2 -0.02 0.05 0.01 -0.04 3.15 3.15 2jjeA1 PHE 106 HB3 -0.07 0.15 0.19 -0.04 3.06 3.29 2jjeA1 PHE 106 HD2 -0.17 0.03 0.00 -0.04 7.28 7.10 2jjeA1 PHE 106 HE2 -0.85 0.02 -0.09 -0.04 7.38 6.42 2jjeA1 PHE 106 HZ -0.19 0.03 -0.10 -0.04 7.32 7.01 2jjeA1 VAL 107 H 0.01 0.51 -0.07 -0.55 8.24 8.13 2jjeA1 VAL 107 HA -0.46 -0.00 0.31 -0.75 4.13 3.22 2jjeA1 VAL 107 HB 0.01 0.05 0.14 -0.04 2.12 2.28 2jjeA1 VAL 107 HG13 0.10 -0.00 -0.08 -0.04 0.97 0.94 2jjeA1 VAL 107 HG23 0.06 0.04 0.00 -0.04 0.95 1.02 2jjeA1 GLU 108 H -0.02 0.58 -0.11 -0.55 8.60 8.50 2jjeA1 GLU 108 HA 0.00 0.05 0.51 -0.75 4.29 4.10 2jjeA1 GLU 108 HB2 0.00 -0.04 0.07 -0.04 2.09 2.09 2jjeA1 GLU 108 HB3 0.01 0.01 0.11 -0.04 1.99 2.08 2jjeA1 GLU 108 HG2 0.01 0.16 0.25 -0.04 2.34 2.71 2jjeA1 GLU 108 HG3 0.00 0.01 -0.06 -0.04 2.34 2.24 2jjeA1 THR 109 H -0.04 0.53 -0.14 -0.55 8.28 8.08 2jjeA1 THR 109 HA -0.03 0.07 0.69 -0.75 4.39 4.37 2jjeA1 THR 109 HB -0.02 -0.04 0.09 -0.04 4.32 4.31 2jjeA1 THR 109 HG23 0.02 0.04 0.09 -0.04 1.22 1.33 2jjeA1 PHE 110 H -0.15 0.68 -0.05 -0.55 8.34 8.26 2jjeA1 PHE 110 HA -0.13 -0.02 0.49 -0.75 4.62 4.21 2jjeA1 PHE 110 HB2 -0.83 0.06 0.06 -0.04 3.15 2.40 2jjeA1 PHE 110 HB3 -0.29 0.12 0.10 -0.04 3.06 2.95 2jjeA1 PHE 110 HD2 0.02 0.04 -0.25 -0.04 7.28 7.05 2jjeA1 PHE 110 HE2 -0.11 0.01 -0.17 -0.04 7.38 7.07 2jjeA1 PHE 110 HZ -1.32 -0.06 -0.18 -0.04 7.32 5.72 2jjeA1 ALA 111 H 0.12 0.59 -0.10 -0.55 8.40 8.47 2jjeA1 ALA 111 HA 0.16 -0.01 0.39 -0.75 4.34 4.12 2jjeA1 ALA 111 HB3 0.07 0.03 0.08 -0.04 1.41 1.55 2jjeA1 ARG 112 H -0.00 0.41 -0.25 -0.55 8.46 8.06 2jjeA1 ARG 112 HA -0.00 0.04 0.43 -0.75 4.34 4.05 2jjeA1 ARG 112 HB2 -0.01 0.05 0.13 -0.04 1.90 2.03 2jjeA1 ARG 112 HB3 -0.03 0.02 0.16 -0.04 1.80 1.91 2jjeA1 ARG 112 HG2 -0.03 0.02 -0.10 -0.04 1.67 1.52 2jjeA1 ARG 112 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.59 2jjeA1 ARG 112 HD2 -0.04 -0.00 -0.07 -0.04 3.22 3.07 2jjeA1 ARG 112 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.09 2jjeA1 VAL 113 H -0.08 0.59 -0.03 -0.55 8.24 8.16 2jjeA1 VAL 113 HA -0.07 0.08 0.49 -0.75 4.13 3.88 2jjeA1 VAL 113 HB -0.16 0.02 0.12 -0.04 2.12 2.05 2jjeA1 VAL 113 HG13 -0.17 -0.03 -0.02 -0.04 0.97 0.71 2jjeA1 VAL 113 HG23 -0.10 0.02 -0.00 -0.04 0.95 0.83 2jjeA1 LEU 114 H -0.21 0.62 0.03 -0.55 8.37 8.26 2jjeA1 LEU 114 HA -0.11 0.10 0.86 -0.75 4.35 4.45 2jjeA1 LEU 114 HB2 -0.98 0.13 0.02 -0.04 1.64 0.76 2jjeA1 LEU 114 HB3 -0.12 -0.11 0.05 -0.04 1.64 1.41 2jjeA1 LEU 114 HG -0.39 -0.01 -0.13 -0.04 1.64 1.07 2jjeA1 LEU 114 HD13 -0.64 -0.02 -0.03 -0.04 0.93 0.20 2jjeA1 LEU 114 HD23 -0.47 0.01 -0.04 -0.04 0.89 0.35 2jjeA1 GLY 115 H -0.01 0.23 -0.20 -0.55 8.43 7.91 2jjeA1 GLY 115 HA2 0.15 -0.07 0.29 -0.51 4.01 3.88 2jjeA1 GLY 115 HA3 0.08 0.23 0.33 -0.51 4.01 4.14 2jjeA1 ASP 116 H 0.09 0.24 0.11 -0.55 8.40 8.29 2jjeA1 ASP 116 HA 0.09 0.21 0.73 -0.75 4.63 4.91 2jjeA1 ASP 116 HB2 0.18 0.07 -0.04 -0.04 2.71 2.88 2jjeA1 ASP 116 HB3 0.05 -0.03 0.07 -0.04 2.70 2.76 2jjeA1 PRO 117 HA -0.00 0.12 0.28 -0.51 4.44 4.32 2jjeA1 PRO 117 HB2 0.00 0.04 -0.05 -0.04 2.28 2.24 2jjeA1 PRO 117 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 2jjeA1 PRO 117 HG2 0.02 -0.02 0.04 -0.04 2.03 2.03 2jjeA1 PRO 117 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 2jjeA1 PRO 117 HD2 0.06 0.08 0.18 -0.04 3.68 3.96 2jjeA1 PRO 117 HD3 0.04 0.23 0.06 -0.04 3.65 3.93 2jjeA1 ALA 118 H 0.01 0.07 -0.35 -0.55 8.40 7.58 2jjeA1 ALA 118 HA -0.03 0.14 0.57 -0.75 4.34 4.27 2jjeA1 ALA 118 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.37 2jjeA1 LEU 119 H -0.03 0.52 -0.48 -0.55 8.37 7.83 2jjeA1 LEU 119 HA -0.10 0.15 0.58 -0.75 4.35 4.22 2jjeA1 LEU 119 HB2 -0.06 -0.02 0.03 -0.04 1.64 1.55 2jjeA1 LEU 119 HB3 -0.12 -0.06 -0.37 -0.04 1.64 1.06 2jjeA1 LEU 119 HG -0.08 -0.12 -0.37 -0.04 1.64 1.03 2jjeA1 LEU 119 HD13 -0.20 -0.00 -0.23 -0.04 0.93 0.45 2jjeA1 LEU 119 HD23 -0.16 0.10 -0.42 -0.04 0.89 0.37 2jjeA1 PRO 120 HA -0.10 0.08 0.36 -0.51 4.44 4.26 2jjeA1 PRO 120 HB2 -0.27 -0.01 0.01 -0.04 2.28 1.96 2jjeA1 PRO 120 HB3 -0.14 0.04 0.06 -0.04 2.02 1.93 2jjeA1 PRO 120 HG2 -0.85 0.01 0.06 -0.04 2.03 1.22 2jjeA1 PRO 120 HG3 -0.24 0.03 0.05 -0.04 2.03 1.82 2jjeA1 PRO 120 HD2 -0.20 0.11 0.27 -0.04 3.68 3.82 2jjeA1 PRO 120 HD3 -0.13 0.16 -0.32 -0.04 3.65 3.31 2jjeA1 HIS 121 H -0.34 0.51 -0.04 -0.55 8.41 7.99 2jjeA1 HIS 121 HA -0.11 0.08 0.57 -0.75 4.63 4.42 2jjeA1 HIS 121 HB2 -0.80 -0.11 0.07 -0.04 3.26 2.38 2jjeA1 HIS 121 HB3 -0.54 0.02 -0.05 -0.04 3.20 2.59 2jjeA1 HIS 121 HD2 -0.23 0.03 -0.24 -0.04 6.97 6.48 2jjeA1 HIS 121 HE1 0.02 0.04 -0.07 -0.04 7.75 7.69 2jjeA1 LEU 122 H 0.02 0.21 0.27 -0.55 8.37 8.32 2jjeA1 LEU 122 HA -0.12 0.31 0.96 -0.75 4.35 4.74 2jjeA1 LEU 122 HB2 0.02 0.03 0.14 -0.04 1.64 1.79 2jjeA1 LEU 122 HB3 -0.22 -0.06 -0.06 -0.04 1.64 1.26 2jjeA1 LEU 122 HG -0.17 -0.05 -0.06 -0.04 1.64 1.31 2jjeA1 LEU 122 HD13 0.11 0.04 -0.17 -0.04 0.93 0.87 2jjeA1 LEU 122 HD23 0.18 -0.01 -0.04 -0.04 0.89 0.98 2jjeA1 PHE 123 H -0.26 0.53 0.29 -0.55 8.34 8.34 2jjeA1 PHE 123 HA -0.09 0.13 0.65 -0.75 4.62 4.56 2jjeA1 PHE 123 HB2 0.19 0.11 -0.17 -0.04 3.15 3.24 2jjeA1 PHE 123 HB3 0.04 -0.09 -0.00 -0.04 3.06 2.97 2jjeA1 PHE 123 HD2 0.03 -0.01 -0.15 -0.04 7.28 7.10 2jjeA1 PHE 123 HE2 0.03 0.01 -0.23 -0.04 7.38 7.15 2jjeA1 PHE 123 HZ 0.03 -0.12 -0.27 -0.04 7.32 6.91 2jjeA1 PHE 124 H -0.54 0.24 0.11 -0.55 8.34 7.59 2jjeA1 PHE 124 HA -0.11 0.33 1.07 -0.75 4.62 5.16 2jjeA1 PHE 124 HB2 -0.08 0.08 -0.07 -0.04 3.15 3.04 2jjeA1 PHE 124 HB3 -0.01 -0.05 -0.05 -0.04 3.06 2.91 2jjeA1 PHE 124 HD2 0.15 0.07 -0.19 -0.04 7.28 7.27 2jjeA1 PHE 124 HE2 -0.29 0.02 -0.17 -0.04 7.38 6.90 2jjeA1 PHE 124 HZ -0.55 0.03 -0.12 -0.04 7.32 6.64 2jjeA1 VAL 125 H 0.09 0.75 0.20 -0.55 8.24 8.73 2jjeA1 VAL 125 HA 0.01 -0.07 0.53 -0.75 4.13 3.85 2jjeA1 VAL 125 HB 0.05 0.12 -0.51 -0.04 2.12 1.74 2jjeA1 VAL 125 HG13 0.07 0.02 -0.52 -0.04 0.97 0.49 2jjeA1 VAL 125 HG23 0.12 0.02 -0.04 -0.04 0.95 1.01 2jjeA1 GLU 126 H 0.10 0.11 0.15 -0.55 8.60 8.41 2jjeA1 GLU 126 HA 0.06 0.08 0.89 -0.75 4.29 4.56 2jjeA1 GLU 126 HB2 0.13 0.01 0.20 -0.04 2.09 2.39 2jjeA1 GLU 126 HB3 0.06 0.08 0.06 -0.04 1.99 2.15 2jjeA1 GLU 126 HG2 0.00 -0.00 0.07 -0.04 2.34 2.37 2jjeA1 GLU 126 HG3 0.10 -0.16 -0.00 -0.04 2.34 2.24 2jjeA1 GLY 127 H 0.07 0.17 0.12 -0.55 8.43 8.24 2jjeA1 GLY 127 HA2 0.07 0.03 0.40 -0.51 4.01 4.00 2jjeA1 GLY 127 HA3 0.06 0.18 0.58 -0.51 4.01 4.33 2jjeA1 GLY 128 H 0.08 0.21 0.18 -0.55 8.43 8.35 2jjeA1 GLY 128 HA2 0.08 0.17 0.42 -0.51 4.01 4.16 2jjeA1 GLY 128 HA3 0.11 0.10 0.32 -0.51 4.01 4.03 2jjeA1 ALA 129 H 0.07 0.10 0.01 -0.55 8.40 8.03 2jjeA1 ALA 129 HA 0.05 0.32 0.56 -0.75 4.34 4.51 2jjeA1 ALA 129 HB3 0.03 -0.02 0.14 -0.04 1.41 1.51 2jjeA1 LEU 130 H 0.05 0.10 -0.34 -0.55 8.37 7.64 2jjeA1 LEU 130 HA 0.06 0.05 0.44 -0.75 4.35 4.14 2jjeA1 LEU 130 HB2 0.06 -0.01 0.08 -0.04 1.64 1.72 2jjeA1 LEU 130 HB3 0.08 0.08 -0.14 -0.04 1.64 1.62 2jjeA1 LEU 130 HG 0.07 0.04 0.03 -0.04 1.64 1.74 2jjeA1 LEU 130 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 2jjeA1 LEU 130 HD23 0.06 0.01 0.05 -0.04 0.89 0.97 2jjeA1 ALA 131 H 0.04 0.34 -0.24 -0.55 8.40 7.99 2jjeA1 ALA 131 HA 0.01 0.05 0.42 -0.75 4.34 4.06 2jjeA1 ALA 131 HB3 -0.08 0.07 0.18 -0.04 1.41 1.54 2jjeA1 VAL 132 H 0.02 0.46 -0.13 -0.55 8.24 8.04 2jjeA1 VAL 132 HA -0.06 0.02 0.36 -0.75 4.13 3.70 2jjeA1 VAL 132 HB 0.02 0.12 0.17 -0.04 2.12 2.39 2jjeA1 VAL 132 HG13 -0.11 -0.01 -0.14 -0.04 0.97 0.67 2jjeA1 VAL 132 HG23 0.06 0.02 0.05 -0.04 0.95 1.04 2jjeA1 GLU 133 H 0.04 0.50 -0.13 -0.55 8.60 8.46 2jjeA1 GLU 133 HA 0.11 0.03 0.40 -0.75 4.29 4.07 2jjeA1 GLU 133 HB2 0.08 0.05 0.15 -0.04 2.09 2.33 2jjeA1 GLU 133 HB3 0.17 0.03 -0.03 -0.04 1.99 2.13 2jjeA1 GLU 133 HG2 0.24 -0.02 -0.02 -0.04 2.34 2.50 2jjeA1 GLU 133 HG3 0.09 0.13 -0.03 -0.04 2.34 2.49 2jjeA1 ASN 134 H 0.02 0.50 -0.33 -0.55 8.53 8.17 2jjeA1 ASN 134 HA -0.08 0.05 0.50 -0.75 4.76 4.48 2jjeA1 ASN 134 HB2 0.04 0.11 0.07 -0.04 2.88 3.05 2jjeA1 ASN 134 HB3 -0.19 -0.02 -0.09 -0.04 2.79 2.45 2jjeA1 ASN 134 HD21 0.18 -0.07 -0.09 -0.04 7.03 7.02 2jjeA1 ASN 134 HD22 0.14 0.38 -0.06 -0.04 7.74 8.15 2jjeA1 ALA 135 H -0.08 0.43 -0.22 -0.55 8.40 7.99 2jjeA1 ALA 135 HA -0.10 0.04 0.44 -0.75 4.34 3.97 2jjeA1 ALA 135 HB3 -0.15 0.04 -0.03 -0.04 1.41 1.22 2jjeA1 LEU 136 H -0.19 0.43 -0.25 -0.55 8.37 7.81 2jjeA1 LEU 136 HA -0.61 0.04 0.31 -0.75 4.35 3.34 2jjeA1 LEU 136 HB2 -0.20 0.08 0.10 -0.04 1.64 1.58 2jjeA1 LEU 136 HB3 -0.87 0.03 -0.08 -0.04 1.64 0.68 2jjeA1 LEU 136 HG -0.22 0.18 -0.07 -0.04 1.64 1.49 2jjeA1 LEU 136 HD13 -0.04 -0.03 -0.18 -0.04 0.93 0.64 2jjeA1 LEU 136 HD23 -0.46 -0.00 -0.17 -0.04 0.89 0.22 2jjeA1 LYS 137 H -0.14 0.57 -0.10 -0.55 8.42 8.19 2jjeA1 LYS 137 HA 0.14 0.04 0.39 -0.75 4.32 4.14 2jjeA1 LYS 137 HB2 -0.08 0.03 0.13 -0.04 1.87 1.92 2jjeA1 LYS 137 HB3 -0.01 0.02 -0.01 -0.04 1.79 1.74 2jjeA1 LYS 137 HG2 0.28 0.00 0.02 -0.04 1.46 1.73 2jjeA1 LYS 137 HG3 0.26 0.07 0.06 -0.04 1.46 1.80 2jjeA1 LYS 137 HD2 0.16 -0.09 -0.05 -0.04 1.69 1.67 2jjeA1 LYS 137 HD3 0.03 -0.05 -0.08 -0.04 1.68 1.54 2jjeA1 LYS 137 HE2 -0.01 0.07 0.01 -0.04 2.99 3.02 2jjeA1 LYS 137 HE3 0.09 0.01 0.01 -0.04 2.99 3.06 2jjeA1 ALA 138 H -0.20 0.53 -0.27 -0.55 8.40 7.91 2jjeA1 ALA 138 HA -0.19 -0.03 0.50 -0.75 4.34 3.86 2jjeA1 ALA 138 HB3 -0.09 0.03 0.05 -0.04 1.41 1.36 2jjeA1 ALA 139 H -0.28 0.43 -0.29 -0.55 8.40 7.70 2jjeA1 ALA 139 HA -0.08 -0.00 0.43 -0.75 4.34 3.93 2jjeA1 ALA 139 HB3 -0.39 0.03 -0.03 -0.04 1.41 0.98 2jjeA1 PHE 140 H -0.39 0.54 -0.03 -0.55 8.34 7.92 2jjeA1 PHE 140 HA -0.07 0.20 0.53 -0.75 4.62 4.52 2jjeA1 PHE 140 HB2 -0.10 -0.01 0.15 -0.04 3.15 3.15 2jjeA1 PHE 140 HB3 -0.09 0.03 0.03 -0.04 3.06 2.99 2jjeA1 PHE 140 HD2 -0.21 0.05 -0.07 -0.04 7.28 7.01 2jjeA1 PHE 140 HE2 -0.82 -0.07 -0.31 -0.04 7.38 6.13 2jjeA1 PHE 140 HZ -0.96 -0.06 -0.14 -0.04 7.32 6.12 2jjeA1 ASP 141 H 0.09 0.49 -0.12 -0.55 8.40 8.31 2jjeA1 ASP 141 HA 0.05 0.05 0.47 -0.75 4.63 4.45 2jjeA1 ASP 141 HB2 0.00 0.01 0.12 -0.04 2.71 2.80 2jjeA1 ASP 141 HB3 0.00 0.06 0.19 -0.04 2.70 2.91 2jjeA1 TRP 142 H 0.22 0.50 -0.11 -0.55 7.97 8.04 2jjeA1 TRP 142 HA -0.00 -0.04 0.43 -0.75 4.62 4.26 2jjeA1 TRP 142 HB2 -0.04 0.00 0.17 -0.04 3.23 3.32 2jjeA1 TRP 142 HB3 -0.06 0.10 0.19 -0.04 3.23 3.42 2jjeA1 TRP 142 HD1 0.00 0.03 0.14 -0.04 7.22 7.35 2jjeA1 TRP 142 HE1 0.01 0.18 0.05 -0.04 10.20 10.39 2jjeA1 TRP 142 HE3 -0.08 0.11 -0.17 -0.04 7.59 7.42 2jjeA1 TRP 142 HZ2 -0.12 -0.01 -0.07 -0.04 7.44 7.19 2jjeA1 TRP 142 HZ3 -0.24 0.45 -0.07 -0.04 7.13 7.23 2jjeA1 TRP 142 HH2 -0.50 -0.01 -0.13 -0.04 7.19 6.52 2jjeA1 LYS 143 H 0.31 0.59 -0.09 -0.55 8.42 8.67 2jjeA1 LYS 143 HA 0.08 0.02 0.40 -0.75 4.32 4.07 2jjeA1 LYS 143 HB2 0.29 0.02 0.23 -0.04 1.87 2.36 2jjeA1 LYS 143 HB3 0.16 0.14 0.23 -0.04 1.79 2.28 2jjeA1 LYS 143 HG2 0.14 -0.14 -0.24 -0.04 1.46 1.18 2jjeA1 LYS 143 HG3 0.11 0.09 -0.17 -0.04 1.46 1.45 2jjeA1 LYS 143 HD2 0.12 -0.15 0.13 -0.04 1.69 1.74 2jjeA1 LYS 143 HD3 0.30 0.12 0.15 -0.04 1.68 2.21 2jjeA1 LYS 143 HE2 0.18 0.00 -0.21 -0.04 2.99 2.92 2jjeA1 LYS 143 HE3 0.18 0.00 -0.05 -0.04 2.99 3.07 2jjeA1 SER 144 H 0.07 0.50 -0.02 -0.55 8.46 8.47 2jjeA1 SER 144 HA 0.01 0.26 0.59 -0.75 4.49 4.59 2jjeA1 SER 144 HB2 0.02 0.08 0.15 -0.04 3.95 4.16 2jjeA1 SER 144 HB3 0.02 -0.04 0.23 -0.04 3.93 4.10 2jjeA1 ARG 145 H -0.06 0.56 -0.11 -0.55 8.46 8.30 2jjeA1 ARG 145 HA -0.08 -0.02 0.48 -0.75 4.34 3.96 2jjeA1 ARG 145 HB2 -0.15 0.07 0.08 -0.04 1.90 1.86 2jjeA1 ARG 145 HB3 -0.10 -0.12 0.04 -0.04 1.80 1.57 2jjeA1 ARG 145 HG2 -0.05 -0.08 0.02 -0.04 1.67 1.52 2jjeA1 ARG 145 HG3 -0.04 0.31 0.16 -0.04 1.67 2.06 2jjeA1 ARG 145 HD2 -0.02 -0.06 -0.05 -0.04 3.22 3.05 2jjeA1 ARG 145 HD3 -0.04 -0.09 -0.17 -0.04 3.22 2.88 2jjeA1 HIS 146 H -0.28 0.67 -0.07 -0.55 8.41 8.18 2jjeA1 HIS 146 HA -0.30 -0.04 0.49 -0.75 4.63 4.02 2jjeA1 HIS 146 HB2 -1.49 0.01 0.10 -0.04 3.26 1.84 2jjeA1 HIS 146 HB3 -0.65 0.12 0.16 -0.04 3.20 2.78 2jjeA1 HIS 146 HD2 -0.42 -0.04 -0.05 -0.04 6.97 6.42 2jjeA1 HIS 146 HE1 -0.46 -0.01 -0.04 -0.04 7.75 7.19 2jjeA1 ASN 147 H -0.05 0.84 -0.01 -0.55 8.53 8.76 2jjeA1 ASN 147 HA -0.07 -0.06 0.45 -0.75 4.76 4.33 2jjeA1 ASN 147 HB2 -0.02 0.21 0.23 -0.04 2.88 3.26 2jjeA1 ASN 147 HB3 -0.03 -0.03 -0.27 -0.04 2.79 2.41 2jjeA1 ASN 147 HD21 0.11 0.31 -0.11 -0.04 7.03 7.30 2jjeA1 ASN 147 HD22 0.04 0.26 -0.06 -0.04 7.74 7.94 2jjeA1 GLN 148 H -0.07 0.64 -0.07 -0.55 8.47 8.42 2jjeA1 GLN 148 HA -0.06 0.13 0.36 -0.75 4.36 4.04 2jjeA1 GLN 148 HB2 -0.05 0.06 0.18 -0.04 2.15 2.30 2jjeA1 GLN 148 HB3 -0.08 0.08 0.17 -0.04 2.02 2.15 2jjeA1 GLN 148 HG2 -0.07 -0.03 -0.11 -0.04 2.40 2.15 2jjeA1 GLN 148 HG3 -0.05 -0.05 0.07 -0.04 2.39 2.32 2jjeA1 GLN 148 HE21 -0.04 -0.04 -0.01 -0.04 6.97 6.84 2jjeA1 GLN 148 HE22 -0.05 -0.02 -0.02 -0.04 7.69 7.56 2jjeA1 ALA 149 H -0.13 0.50 -0.32 -0.55 8.40 7.91 2jjeA1 ALA 149 HA -0.16 -0.02 0.46 -0.75 4.34 3.86 2jjeA1 ALA 149 HB3 -0.23 0.00 0.14 -0.04 1.41 1.28 2jjeA1 HIS 150 H -0.05 0.51 -0.34 -0.55 8.41 7.98 2jjeA1 HIS 150 HA -0.14 0.10 0.85 -0.75 4.63 4.69 2jjeA1 HIS 150 HB2 -0.22 0.10 0.14 -0.04 3.26 3.24 2jjeA1 HIS 150 HB3 -0.15 -0.09 0.20 -0.04 3.20 3.12 2jjeA1 HIS 150 HD2 -0.12 -0.06 0.03 -0.04 6.97 6.77 2jjeA1 HIS 150 HE1 -0.58 -0.04 -0.02 -0.04 7.75 7.07 2jjeA1 GLY 151 H -0.08 0.36 -0.24 -0.55 8.43 7.93 2jjeA1 GLY 151 HA2 -0.06 -0.01 0.28 -0.51 4.01 3.72 2jjeA1 GLY 151 HA3 -0.05 -0.01 0.35 -0.51 4.01 3.79 2jjeA1 ILE 152 H -0.07 0.50 -0.33 -0.55 8.25 7.80 2jjeA1 ILE 152 HA -0.08 0.03 0.73 -0.75 4.18 4.11 2jjeA1 ILE 152 HB -0.13 0.01 0.03 -0.04 1.89 1.76 2jjeA1 ILE 152 HG12 -0.38 -0.07 -0.04 -0.04 1.49 0.96 2jjeA1 ILE 152 HG13 -0.16 0.09 -0.21 -0.04 1.21 0.88 2jjeA1 ILE 152 HG23 -0.14 0.02 -0.04 -0.04 0.93 0.72 2jjeA1 ILE 152 HD13 -0.46 -0.00 0.00 -0.04 0.88 0.38 2jjeA1 ASP 153 H -0.02 0.08 0.11 -0.55 8.40 8.02 2jjeA1 ASP 153 HA -0.01 0.08 0.41 -0.75 4.63 4.35 2jjeA1 ASP 153 HB2 0.00 0.03 0.15 -0.04 2.71 2.85 2jjeA1 ASP 153 HB3 0.02 0.02 0.14 -0.04 2.70 2.84 2jjeA1 PRO 154 HA -0.01 0.31 0.58 -0.51 4.44 4.80 2jjeA1 PRO 154 HB2 -0.02 -0.02 0.04 -0.04 2.28 2.24 2jjeA1 PRO 154 HB3 -0.03 0.07 0.15 -0.04 2.02 2.17 2jjeA1 PRO 154 HG2 -0.01 -0.03 0.02 -0.04 2.03 1.96 2jjeA1 PRO 154 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 2jjeA1 PRO 154 HD2 -0.01 -0.02 0.21 -0.04 3.68 3.82 2jjeA1 PRO 154 HD3 -0.03 0.25 0.18 -0.04 3.65 4.01 2jjeA1 ALA 155 H 0.00 -0.01 -0.41 -0.55 8.40 7.44 2jjeA1 ALA 155 HA 0.00 0.10 0.56 -0.75 4.34 4.26 2jjeA1 ALA 155 HB3 0.01 -0.02 0.02 -0.04 1.41 1.37 2jjeA1 LEU 156 H 0.02 0.40 -0.30 -0.55 8.37 7.94 2jjeA1 LEU 156 HA 0.04 -0.01 0.74 -0.75 4.35 4.37 2jjeA1 LEU 156 HB2 0.06 0.19 0.07 -0.04 1.64 1.92 2jjeA1 LEU 156 HB3 0.09 0.13 -0.13 -0.04 1.64 1.69 2jjeA1 LEU 156 HG 0.04 -0.16 -0.10 -0.04 1.64 1.38 2jjeA1 LEU 156 HD13 0.10 0.02 -0.02 -0.04 0.93 0.99 2jjeA1 LEU 156 HD23 0.06 0.01 -0.06 -0.04 0.89 0.85 2jjeA1 GLY 157 H 0.04 -0.08 0.24 -0.55 8.43 8.09 2jjeA1 GLY 157 HA2 0.08 -0.02 0.11 -0.51 4.01 3.67 2jjeA1 GLY 157 HA3 0.08 0.19 0.75 -0.51 4.01 4.52 2jjeA1 THR 158 H 0.00 0.17 0.32 -0.55 8.28 8.22 2jjeA1 THR 158 HA -0.27 0.20 0.89 -0.75 4.39 4.46 2jjeA1 THR 158 HB -0.22 -0.06 0.13 -0.04 4.32 4.13 2jjeA1 THR 158 HG23 -0.07 0.01 -0.19 -0.04 1.22 0.92 2jjeA1 GLN 159 H -0.08 0.45 0.30 -0.55 8.47 8.60 2jjeA1 GLN 159 HA -0.98 0.19 0.93 -0.75 4.36 3.74 2jjeA1 GLN 159 HB2 -0.09 0.03 -0.01 -0.04 2.15 2.04 2jjeA1 GLN 159 HB3 -0.09 -0.01 0.07 -0.04 2.02 1.95 2jjeA1 GLN 159 HG2 0.27 0.04 -0.18 -0.04 2.40 2.49 2jjeA1 GLN 159 HG3 0.05 -0.05 -0.03 -0.04 2.39 2.33 2jjeA1 GLN 159 HE21 0.08 0.02 -0.01 -0.04 6.97 7.03 2jjeA1 GLN 159 HE22 0.08 -0.04 -0.02 -0.04 7.69 7.67 2jjeA1 VAL 160 H -1.09 0.24 0.14 -0.55 8.24 6.98 2jjeA1 VAL 160 HA -0.38 0.17 0.96 -0.75 4.13 4.12 2jjeA1 VAL 160 HB -0.72 0.01 0.02 -0.04 2.12 1.39 2jjeA1 VAL 160 HG13 -0.31 0.00 -0.25 -0.04 0.97 0.37 2jjeA1 VAL 160 HG23 -1.14 -0.00 -0.25 -0.04 0.95 -0.49 2jjeA1 LEU 161 H -0.11 0.55 0.32 -0.55 8.37 8.58 2jjeA1 LEU 161 HA 0.05 0.34 0.78 -0.75 4.35 4.77 2jjeA1 LEU 161 HB2 -0.26 -0.01 0.07 -0.04 1.64 1.41 2jjeA1 LEU 161 HB3 0.12 -0.07 0.18 -0.04 1.64 1.83 2jjeA1 LEU 161 HG 0.15 -0.01 -0.12 -0.04 1.64 1.62 2jjeA1 LEU 161 HD13 -0.17 0.04 -0.08 -0.04 0.93 0.67 2jjeA1 LEU 161 HD23 -0.42 -0.02 -0.08 -0.04 0.89 0.33 2jjeA1 HIS 162 H 0.02 0.48 0.38 -0.55 8.41 8.74 2jjeA1 HIS 162 HA 0.04 0.20 0.77 -0.75 4.63 4.88 2jjeA1 HIS 162 HB2 0.14 -0.14 0.10 -0.04 3.26 3.32 2jjeA1 HIS 162 HB3 0.00 -0.01 -0.28 -0.04 3.20 2.87 2jjeA1 HIS 162 HD2 0.18 0.10 -0.04 -0.04 6.97 7.16 2jjeA1 HIS 162 HE1 0.25 0.08 -0.27 -0.04 7.75 7.77 2jjeA1 LEU 163 H 0.28 0.08 0.17 -0.55 8.37 8.36 2jjeA1 LEU 163 HA 0.13 0.25 0.88 -0.75 4.35 4.86 2jjeA1 LEU 163 HB2 0.25 -0.13 0.02 -0.04 1.64 1.73 2jjeA1 LEU 163 HB3 0.23 0.11 0.02 -0.04 1.64 1.96 2jjeA1 LEU 163 HG 0.34 -0.00 -0.06 -0.04 1.64 1.87 2jjeA1 LEU 163 HD13 0.19 -0.03 -0.06 -0.04 0.93 0.98 2jjeA1 LEU 163 HD23 0.35 0.02 -0.17 -0.04 0.89 1.05 2jjeA1 ARG 164 H 0.11 0.53 0.26 -0.55 8.46 8.81 2jjeA1 ARG 164 HA 0.12 0.12 0.75 -0.75 4.34 4.57 2jjeA1 ARG 164 HB2 0.11 -0.14 0.18 -0.04 1.90 2.01 2jjeA1 ARG 164 HB3 0.11 0.02 0.05 -0.04 1.80 1.94 2jjeA1 ARG 164 HG2 0.06 0.05 -0.01 -0.04 1.67 1.74 2jjeA1 ARG 164 HG3 0.05 0.12 -0.21 -0.04 1.67 1.58 2jjeA1 ARG 164 HD2 0.05 -0.08 -0.07 -0.04 3.22 3.08 2jjeA1 ARG 164 HD3 0.06 0.00 -0.01 -0.04 3.22 3.24 2jjeA1 GLY 165 H 0.12 0.32 0.26 -0.55 8.43 8.58 2jjeA1 GLY 165 HA2 0.10 0.17 0.42 -0.51 4.01 4.19 2jjeA1 GLY 165 HA3 0.11 0.05 0.51 -0.51 4.01 4.17 2jjeA1 ALA 166 H 0.16 0.31 -0.25 -0.55 8.40 8.08 2jjeA1 ALA 166 HA 0.06 -0.03 0.40 -0.75 4.34 4.01 2jjeA1 ALA 166 HB3 0.11 0.05 -0.04 -0.04 1.41 1.49 2jjeA1 PHE 167 H -0.08 0.16 0.11 -0.55 8.34 7.98 2jjeA1 PHE 167 HA -0.05 0.16 0.65 -0.75 4.62 4.63 2jjeA1 PHE 167 HB2 -0.02 0.10 -0.05 -0.04 3.15 3.14 2jjeA1 PHE 167 HB3 -0.04 -0.12 0.17 -0.04 3.06 3.02 2jjeA1 PHE 167 HD2 0.02 0.02 -0.11 -0.04 7.28 7.16 2jjeA1 PHE 167 HE2 0.04 0.04 -0.10 -0.04 7.38 7.32 2jjeA1 PHE 167 HZ 0.04 0.02 -0.08 -0.04 7.32 7.26 2jjeA1 HIS 168 H -0.40 0.25 0.05 -0.55 8.41 7.76 2jjeA1 HIS 168 HA -0.03 0.17 0.88 -0.75 4.63 4.91 2jjeA1 HIS 168 HB2 -0.08 0.10 -0.04 -0.04 3.26 3.21 2jjeA1 HIS 168 HB3 -0.04 -0.03 0.07 -0.04 3.20 3.15 2jjeA1 HIS 168 HD2 0.02 0.13 -0.30 -0.04 6.97 6.77 2jjeA1 HIS 168 HE1 0.04 -0.11 -0.33 -0.04 7.75 7.30 2jjeA1 GLY 169 H -1.13 0.11 0.05 -0.55 8.43 6.91 2jjeA1 GLY 169 HA2 -0.27 0.05 0.24 -0.51 4.01 3.51 2jjeA1 GLY 169 HA3 -0.10 0.07 0.88 -0.51 4.01 4.35 2jjeA1 ARG 170 H -0.03 0.04 0.11 -0.55 8.46 8.04 2jjeA1 ARG 170 HA -0.06 0.35 0.79 -0.75 4.34 4.67 2jjeA1 ARG 170 HB2 0.02 -0.08 0.07 -0.04 1.90 1.86 2jjeA1 ARG 170 HB3 -0.03 0.15 0.18 -0.04 1.80 2.06 2jjeA1 ARG 170 HG2 0.08 0.16 -0.09 -0.04 1.67 1.78 2jjeA1 ARG 170 HG3 0.13 -0.20 -0.24 -0.04 1.67 1.32 2jjeA1 ARG 170 HD2 0.10 -0.06 -0.01 -0.04 3.22 3.21 2jjeA1 ARG 170 HD3 0.07 0.12 0.02 -0.04 3.22 3.38 2jjeA1 SER 171 H -0.02 -0.06 -0.12 -0.55 8.46 7.71 2jjeA1 SER 171 HA -0.06 0.31 0.71 -0.75 4.49 4.69 2jjeA1 SER 171 HB2 -0.02 0.04 0.11 -0.04 3.95 4.05 2jjeA1 SER 171 HB3 -0.00 -0.05 0.01 -0.04 3.93 3.85 2jjeA1 GLY 172 H -0.07 0.14 0.13 -0.55 8.43 8.09 2jjeA1 GLY 172 HA2 -0.06 0.19 0.26 -0.51 4.01 3.89 2jjeA1 GLY 172 HA3 -0.11 0.07 0.32 -0.51 4.01 3.78 2jjeA1 TYR 173 H 0.06 -0.03 -0.15 -0.55 8.29 7.62 2jjeA1 TYR 173 HA 0.24 0.25 0.71 -0.75 4.56 5.01 2jjeA1 TYR 173 HB2 0.16 -0.12 0.01 -0.04 3.06 3.07 2jjeA1 TYR 173 HB3 0.34 0.06 -0.10 -0.04 2.98 3.24 2jjeA1 TYR 173 HD2 0.26 0.00 -0.02 -0.04 7.15 7.34 2jjeA1 TYR 173 HE2 0.10 0.04 -0.04 -0.04 6.85 6.91 2jjeA1 THR 174 H 0.15 -0.03 -0.25 -0.55 8.28 7.60 2jjeA1 THR 174 HA 0.13 0.15 0.38 -0.75 4.39 4.30 2jjeA1 THR 174 HB -0.00 -0.10 -0.42 -0.04 4.32 3.76 2jjeA1 THR 174 HG23 0.07 0.04 -0.08 -0.04 1.22 1.21 2jjeA1 LEU 175 H 0.05 0.59 -0.31 -0.55 8.37 8.15 2jjeA1 LEU 175 HA 0.02 0.05 0.47 -0.75 4.35 4.13 2jjeA1 LEU 175 HB2 0.00 0.12 -0.09 -0.04 1.64 1.63 2jjeA1 LEU 175 HB3 0.04 0.12 -0.18 -0.04 1.64 1.59 2jjeA1 LEU 175 HG 0.10 0.08 -0.03 -0.04 1.64 1.75 2jjeA1 LEU 175 HD13 -0.00 -0.05 0.00 -0.04 0.93 0.84 2jjeA1 LEU 175 HD23 -0.21 -0.02 -0.25 -0.04 0.89 0.36 2jjeA1 SER 176 H 0.09 0.20 -0.56 -0.55 8.46 7.64 2jjeA1 SER 176 HA 0.00 0.17 0.62 -0.75 4.49 4.53 2jjeA1 SER 176 HB2 -0.05 0.16 0.09 -0.04 3.95 4.12 2jjeA1 SER 176 HB3 -0.27 0.06 0.16 -0.04 3.93 3.84 2jjeA1 LEU 177 H 0.07 0.19 -0.52 -0.55 8.37 7.57 2jjeA1 LEU 177 HA -0.42 0.24 0.71 -0.75 4.35 4.13 2jjeA1 LEU 177 HB2 0.12 -0.08 0.04 -0.04 1.64 1.68 2jjeA1 LEU 177 HB3 0.12 -0.08 -0.11 -0.04 1.64 1.52 2jjeA1 LEU 177 HG 0.21 0.13 -0.15 -0.04 1.64 1.79 2jjeA1 LEU 177 HD13 -0.12 -0.05 -0.17 -0.04 0.93 0.55 2jjeA1 LEU 177 HD23 -0.21 0.04 -0.22 -0.04 0.89 0.47 2jjeA1 THR 178 H 0.04 0.59 0.13 -0.55 8.28 8.48 2jjeA1 THR 178 HA 0.03 0.01 0.27 -0.75 4.39 3.95 2jjeA1 THR 178 HB -0.03 0.16 0.14 -0.04 4.32 4.55 2jjeA1 THR 178 HG23 0.04 -0.03 -0.06 -0.04 1.22 1.12 2jjeA1 ASN 179 H 0.13 0.52 0.13 -0.55 8.53 8.76 2jjeA1 ASN 179 HA 0.11 0.10 0.46 -0.75 4.76 4.68 2jjeA1 ASN 179 HB2 0.11 -0.03 0.07 -0.04 2.88 2.99 2jjeA1 ASN 179 HB3 0.15 0.21 -0.13 -0.04 2.79 2.97 2jjeA1 ASN 179 HD21 0.23 0.23 0.28 -0.04 7.03 7.73 2jjeA1 ASN 179 HD22 0.23 0.36 0.06 -0.04 7.74 8.36 2jjeA1 THR 180 H 0.13 0.12 -0.15 -0.55 8.28 7.83 2jjeA1 THR 180 HA 0.08 0.20 0.80 -0.75 4.39 4.72 2jjeA1 THR 180 HB 0.07 0.06 0.00 -0.04 4.32 4.41 2jjeA1 THR 180 HG23 0.13 0.02 -0.35 -0.04 1.22 0.98 2jjeA1 LYS 181 H 0.09 0.08 0.10 -0.55 8.42 8.14 2jjeA1 LYS 181 HA 0.04 0.25 0.75 -0.75 4.32 4.62 2jjeA1 LYS 181 HB2 0.06 -0.10 0.09 -0.04 1.87 1.88 2jjeA1 LYS 181 HB3 0.04 0.01 0.07 -0.04 1.79 1.87 2jjeA1 LYS 181 HG2 0.03 -0.06 0.04 -0.04 1.46 1.43 2jjeA1 LYS 181 HG3 0.02 0.04 0.01 -0.04 1.46 1.49 2jjeA1 LYS 181 HD2 0.02 0.03 0.01 -0.04 1.69 1.70 2jjeA1 LYS 181 HD3 0.02 -0.00 -0.12 -0.04 1.68 1.53 2jjeA1 LYS 181 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2jjeA1 LYS 181 HE3 -0.01 0.11 -0.08 -0.04 2.99 2.98 2jjeA1 PRO 182 HA 0.04 0.12 0.37 -0.51 4.44 4.46 2jjeA1 PRO 182 HB2 0.01 0.03 -0.01 -0.04 2.28 2.26 2jjeA1 PRO 182 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 2jjeA1 PRO 182 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 2jjeA1 PRO 182 HG3 0.03 0.11 0.07 -0.04 2.03 2.20 2jjeA1 PRO 182 HD2 0.02 0.06 0.22 -0.04 3.68 3.94 2jjeA1 PRO 182 HD3 0.03 0.29 0.30 -0.04 3.65 4.23 2jjeA1 THR 183 H 0.03 0.11 -0.24 -0.55 8.28 7.63 2jjeA1 THR 183 HA 0.01 0.10 0.36 -0.75 4.39 4.11 2jjeA1 THR 183 HB 0.05 -0.04 -0.03 -0.04 4.32 4.25 2jjeA1 THR 183 HG23 0.04 0.02 -0.07 -0.04 1.22 1.17 2jjeA1 ILE 184 H 0.09 0.26 -0.38 -0.55 8.25 7.67 2jjeA1 ILE 184 HA 0.17 0.05 0.41 -0.75 4.18 4.07 2jjeA1 ILE 184 HB 0.15 0.12 0.06 -0.04 1.89 2.18 2jjeA1 ILE 184 HG12 0.16 0.01 -0.02 -0.04 1.49 1.60 2jjeA1 ILE 184 HG13 0.12 -0.07 0.02 -0.04 1.21 1.23 2jjeA1 ILE 184 HG23 0.17 -0.01 -0.09 -0.04 0.93 0.96 2jjeA1 ILE 184 HD13 0.26 -0.05 0.01 -0.04 0.88 1.07 2jjeA1 THR 185 H 0.10 0.20 -0.18 -0.55 8.28 7.84 2jjeA1 THR 185 HA 0.35 0.21 0.82 -0.75 4.39 5.01 2jjeA1 THR 185 HB 0.10 0.06 0.06 -0.04 4.32 4.49 2jjeA1 THR 185 HG23 0.10 0.03 -0.08 -0.04 1.22 1.24 2jjeA1 ALA 186 H -0.04 0.37 0.04 -0.55 8.40 8.22 2jjeA1 ALA 186 HA -0.11 -0.02 0.30 -0.75 4.34 3.76 2jjeA1 ALA 186 HB3 -0.11 -0.02 0.04 -0.04 1.41 1.28 2jjeA1 ARG 187 H -0.17 0.10 0.16 -0.55 8.46 8.00 2jjeA1 ARG 187 HA -0.16 -0.03 0.29 -0.75 4.34 3.69 2jjeA1 ARG 187 HB2 -0.46 0.22 -0.02 -0.04 1.90 1.60 2jjeA1 ARG 187 HB3 -0.19 -0.04 0.15 -0.04 1.80 1.68 2jjeA1 ARG 187 HG2 -0.12 -0.01 -0.01 -0.04 1.67 1.48 2jjeA1 ARG 187 HG3 -0.18 -0.10 -0.29 -0.04 1.67 1.05 2jjeA1 ARG 187 HD2 -0.16 0.05 -0.09 -0.04 3.22 2.98 2jjeA1 ARG 187 HD3 -0.10 -0.01 -0.03 -0.04 3.22 3.04 2jjeA1 PHE 188 H -0.22 0.39 -0.40 -0.55 8.34 7.56 2jjeA1 PHE 188 HA -0.04 0.14 0.90 -0.75 4.62 4.86 2jjeA1 PHE 188 HB2 -0.03 0.08 -0.00 -0.04 3.15 3.16 2jjeA1 PHE 188 HB3 -0.04 -0.04 -0.01 -0.04 3.06 2.94 2jjeA1 PHE 188 HD2 -0.01 0.00 -0.06 -0.04 7.28 7.17 2jjeA1 PHE 188 HE2 0.00 0.02 -0.08 -0.04 7.38 7.28 2jjeA1 PHE 188 HZ 0.00 -0.09 -0.03 -0.04 7.32 7.16 2jjeA1 PRO 189 HA -0.07 0.01 0.42 -0.51 4.44 4.29 2jjeA1 PRO 189 HB2 -0.17 0.03 -0.05 -0.04 2.28 2.05 2jjeA1 PRO 189 HB3 -0.09 0.00 0.08 -0.04 2.02 1.97 2jjeA1 PRO 189 HG2 -0.06 -0.01 0.08 -0.04 2.03 2.01 2jjeA1 PRO 189 HG3 -0.04 0.01 0.07 -0.04 2.03 2.04 2jjeA1 PRO 189 HD2 0.12 0.06 0.22 -0.04 3.68 4.04 2jjeA1 PRO 189 HD3 0.05 0.19 0.17 -0.04 3.65 4.03 2jjeA1 LYS 190 H -0.16 0.15 0.19 -0.55 8.42 8.06 2jjeA1 LYS 190 HA -0.21 0.14 0.83 -0.75 4.32 4.33 2jjeA1 LYS 190 HB2 -0.08 -0.08 0.00 -0.04 1.87 1.67 2jjeA1 LYS 190 HB3 -0.11 0.12 0.07 -0.04 1.79 1.84 2jjeA1 LYS 190 HG2 -0.01 -0.03 -0.34 -0.04 1.46 1.04 2jjeA1 LYS 190 HG3 -0.01 0.22 -0.34 -0.04 1.46 1.29 2jjeA1 LYS 190 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.63 2jjeA1 LYS 190 HD3 0.05 0.17 -0.03 -0.04 1.68 1.83 2jjeA1 LYS 190 HE2 -0.01 -0.10 -0.03 -0.04 2.99 2.81 2jjeA1 LYS 190 HE3 0.02 -0.10 -0.05 -0.04 2.99 2.83 2jjeA1 PHE 191 H -0.36 0.12 0.16 -0.55 8.34 7.71 2jjeA1 PHE 191 HA -0.35 0.10 0.77 -0.75 4.62 4.39 2jjeA1 PHE 191 HB2 -2.21 -0.01 0.05 -0.04 3.15 0.95 2jjeA1 PHE 191 HB3 -1.19 0.06 -0.03 -0.04 3.06 1.85 2jjeA1 PHE 191 HD2 -0.45 0.01 0.05 -0.04 7.28 6.84 2jjeA1 PHE 191 HE2 0.09 -0.02 -0.05 -0.04 7.38 7.36 2jjeA1 PHE 191 HZ 0.12 -0.03 -0.05 -0.04 7.32 7.32 2jjeA1 ASP 192 H -0.07 0.14 0.06 -0.55 8.40 7.99 2jjeA1 ASP 192 HA 0.01 0.14 0.66 -0.75 4.63 4.70 2jjeA1 ASP 192 HB2 -0.00 -0.00 0.07 -0.04 2.71 2.73 2jjeA1 ASP 192 HB3 0.04 -0.02 0.20 -0.04 2.70 2.88 2jjeA1 TRP 193 H 0.20 0.35 0.07 -0.55 7.97 8.04 2jjeA1 TRP 193 HA 0.07 0.16 0.88 -0.75 4.62 4.98 2jjeA1 TRP 193 HB2 0.13 0.09 0.04 -0.04 3.23 3.45 2jjeA1 TRP 193 HB3 0.14 0.30 0.10 -0.04 3.23 3.74 2jjeA1 TRP 193 HD1 0.04 0.18 -0.10 -0.04 7.22 7.29 2jjeA1 TRP 193 HE1 -0.21 0.12 0.00 -0.04 10.20 10.07 2jjeA1 TRP 193 HE3 -0.08 0.10 -0.13 -0.04 7.59 7.44 2jjeA1 TRP 193 HZ2 -1.04 0.07 0.04 -0.04 7.44 6.46 2jjeA1 TRP 193 HZ3 -0.01 0.03 -0.05 -0.04 7.13 7.07 2jjeA1 TRP 193 HH2 -0.50 -0.10 -0.02 -0.04 7.19 6.53 2jjeA1 PRO 194 HA 0.07 0.02 0.42 -0.51 4.44 4.44 2jjeA1 PRO 194 HB2 -0.08 -0.00 -0.06 -0.04 2.28 2.09 2jjeA1 PRO 194 HB3 -0.02 0.04 0.03 -0.04 2.02 2.03 2jjeA1 PRO 194 HG2 -0.06 -0.04 -0.09 -0.04 2.03 1.81 2jjeA1 PRO 194 HG3 -0.09 0.06 -0.06 -0.04 2.03 1.90 2jjeA1 PRO 194 HD2 0.13 0.02 0.06 -0.04 3.68 3.84 2jjeA1 PRO 194 HD3 0.16 0.16 0.13 -0.04 3.65 4.06 2jjeA1 ARG 195 H -0.02 0.20 0.23 -0.55 8.46 8.30 2jjeA1 ARG 195 HA -0.48 0.24 0.82 -0.75 4.34 4.16 2jjeA1 ARG 195 HB2 -0.16 0.14 -0.09 -0.04 1.90 1.75 2jjeA1 ARG 195 HB3 -0.04 -0.06 0.09 -0.04 1.80 1.75 2jjeA1 ARG 195 HG2 -0.04 -0.08 -0.26 -0.04 1.67 1.25 2jjeA1 ARG 195 HG3 -0.25 0.04 -0.33 -0.04 1.67 1.09 2jjeA1 ARG 195 HD2 0.07 -0.04 -0.06 -0.04 3.22 3.14 2jjeA1 ARG 195 HD3 0.10 -0.11 -0.06 -0.04 3.22 3.10 2jjeA1 ILE 196 H -0.06 0.56 0.35 -0.55 8.25 8.54 2jjeA1 ILE 196 HA -0.01 0.16 0.94 -0.75 4.18 4.52 2jjeA1 ILE 196 HB 0.01 -0.02 0.13 -0.04 1.89 1.97 2jjeA1 ILE 196 HG12 0.08 0.10 -0.02 -0.04 1.49 1.61 2jjeA1 ILE 196 HG13 0.11 -0.01 -0.16 -0.04 1.21 1.11 2jjeA1 ILE 196 HG23 -0.05 -0.00 -0.31 -0.04 0.93 0.52 2jjeA1 ILE 196 HD13 0.06 -0.02 -0.10 -0.04 0.88 0.78 2jjeA1 ASP 197 H 0.01 0.12 0.16 -0.55 8.40 8.15 2jjeA1 ASP 197 HA 0.05 0.02 0.54 -0.75 4.63 4.49 2jjeA1 ASP 197 HB2 -0.01 -0.02 0.07 -0.04 2.71 2.71 2jjeA1 ASP 197 HB3 -0.00 0.05 -0.05 -0.04 2.70 2.66 2jjeA1 ALA 198 H 0.12 0.15 0.18 -0.55 8.40 8.30 2jjeA1 ALA 198 HA 0.06 0.19 0.78 -0.75 4.34 4.62 2jjeA1 ALA 198 HB3 0.44 0.02 0.09 -0.04 1.41 1.92 2jjeA1 PRO 199 HA -0.19 0.16 0.42 -0.51 4.44 4.33 2jjeA1 PRO 199 HB2 -0.23 -0.04 0.07 -0.04 2.28 2.05 2jjeA1 PRO 199 HB3 -0.21 0.10 -0.24 -0.04 2.02 1.63 2jjeA1 PRO 199 HG2 -1.36 -0.06 0.05 -0.04 2.03 0.62 2jjeA1 PRO 199 HG3 -0.85 0.04 0.06 -0.04 2.03 1.24 2jjeA1 PRO 199 HD2 -0.79 0.05 0.05 -0.04 3.68 2.96 2jjeA1 PRO 199 HD3 -0.43 0.40 0.22 -0.04 3.65 3.80 2jjeA1 TYR 200 H -0.16 0.39 -0.16 -0.55 8.29 7.81 2jjeA1 TYR 200 HA -0.27 0.06 0.49 -0.75 4.56 4.08 2jjeA1 TYR 200 HB2 -0.38 0.08 0.02 -0.04 3.06 2.74 2jjeA1 TYR 200 HB3 -0.70 -0.10 -0.17 -0.04 2.98 1.97 2jjeA1 TYR 200 HD2 -0.03 0.16 -0.19 -0.04 7.15 7.06 2jjeA1 TYR 200 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 2jjeA1 MET 201 H 0.02 0.44 0.27 -0.55 8.47 8.64 2jjeA1 MET 201 HA -0.01 -0.01 0.51 -0.75 4.52 4.26 2jjeA1 MET 201 HB2 0.05 0.00 0.09 -0.04 2.15 2.25 2jjeA1 MET 201 HB3 0.02 0.04 -0.04 -0.04 2.03 2.01 2jjeA1 MET 201 HG2 0.03 -0.00 0.02 -0.04 2.63 2.64 2jjeA1 MET 201 HG3 0.05 -0.07 0.01 -0.04 2.56 2.51 2jjeA1 MET 201 HE3 0.12 0.06 -0.46 -0.04 2.10 1.77 2jjeA1 ARG 202 H -0.01 0.16 0.20 -0.55 8.46 8.26 2jjeA1 ARG 202 HA 0.08 0.21 0.61 -0.75 4.34 4.49 2jjeA1 ARG 202 HB2 0.05 0.05 0.08 -0.04 1.90 2.03 2jjeA1 ARG 202 HB3 0.07 0.05 -0.06 -0.04 1.80 1.82 2jjeA1 ARG 202 HG2 -0.07 -0.10 0.02 -0.04 1.67 1.48 2jjeA1 ARG 202 HG3 -0.03 0.07 -0.14 -0.04 1.67 1.53 2jjeA1 ARG 202 HD2 -0.11 -0.06 -0.05 -0.04 3.22 2.97 2jjeA1 ARG 202 HD3 -0.08 -0.00 -0.05 -0.04 3.22 3.05 2jjeA1 PRO 203 HA 0.01 -0.00 0.41 -0.51 4.44 4.35 2jjeA1 PRO 203 HB2 0.02 0.04 -0.01 -0.04 2.28 2.29 2jjeA1 PRO 203 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 2jjeA1 PRO 203 HG2 0.03 0.04 0.06 -0.04 2.03 2.12 2jjeA1 PRO 203 HG3 0.04 0.04 0.07 -0.04 2.03 2.14 2jjeA1 PRO 203 HD2 0.06 0.11 0.18 -0.04 3.68 3.99 2jjeA1 PRO 203 HD3 0.05 0.18 0.13 -0.04 3.65 3.98 2jjeA1 GLY 204 H 0.01 0.10 0.17 -0.55 8.43 8.16 2jjeA1 GLY 204 HA2 0.00 -0.03 0.32 -0.51 4.01 3.79 2jjeA1 GLY 204 HA3 0.00 0.09 0.39 -0.51 4.01 3.99 2jjeA1 LEU 205 H -0.00 0.22 -0.07 -0.55 8.37 7.97 2jjeA1 LEU 205 HA -0.01 0.07 0.68 -0.75 4.35 4.34 2jjeA1 LEU 205 HB2 -0.02 0.21 0.00 -0.04 1.64 1.79 2jjeA1 LEU 205 HB3 -0.02 -0.07 -0.03 -0.04 1.64 1.49 2jjeA1 LEU 205 HG -0.02 -0.09 0.03 -0.04 1.64 1.52 2jjeA1 LEU 205 HD13 -0.02 0.11 -0.15 -0.04 0.93 0.83 2jjeA1 LEU 205 HD23 -0.06 -0.01 -0.11 -0.04 0.89 0.67 2jjeA1 ASP 206 H -0.00 0.13 0.06 -0.55 8.40 8.04 2jjeA1 ASP 206 HA 0.00 0.19 0.60 -0.75 4.63 4.66 2jjeA1 ASP 206 HB2 0.00 -0.04 0.16 -0.04 2.71 2.79 2jjeA1 ASP 206 HB3 0.00 0.09 0.10 -0.04 2.70 2.85 2jjeA1 GLU 207 H 0.01 0.17 0.17 -0.55 8.60 8.41 2jjeA1 GLU 207 HA 0.01 0.08 0.37 -0.75 4.29 3.99 2jjeA1 GLU 207 HB2 0.01 0.01 0.20 -0.04 2.09 2.27 2jjeA1 GLU 207 HB3 0.01 0.06 0.05 -0.04 1.99 2.07 2jjeA1 GLU 207 HG2 0.02 0.04 0.02 -0.04 2.34 2.37 2jjeA1 GLU 207 HG3 0.02 -0.03 0.06 -0.04 2.34 2.35 2jjeA1 PRO 208 HA 0.01 0.09 0.54 -0.51 4.44 4.56 2jjeA1 PRO 208 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 2jjeA1 PRO 208 HB3 0.00 0.08 0.06 -0.04 2.02 2.12 2jjeA1 PRO 208 HG2 0.00 0.08 0.04 -0.04 2.03 2.12 2jjeA1 PRO 208 HG3 0.01 0.08 0.05 -0.04 2.03 2.12 2jjeA1 PRO 208 HD2 0.00 0.02 -0.04 -0.04 3.68 3.62 2jjeA1 PRO 208 HD3 0.01 0.10 0.14 -0.04 3.65 3.85 2jjeA1 ALA 209 H -0.00 0.14 -0.29 -0.55 8.40 7.70 2jjeA1 ALA 209 HA -0.01 0.07 0.46 -0.75 4.34 4.11 2jjeA1 ALA 209 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 2jjeA1 MET 210 H -0.00 0.53 -0.13 -0.55 8.47 8.31 2jjeA1 MET 210 HA -0.03 0.09 0.43 -0.75 4.52 4.26 2jjeA1 MET 210 HB2 0.01 0.07 0.08 -0.04 2.15 2.28 2jjeA1 MET 210 HB3 0.01 -0.06 -0.05 -0.04 2.03 1.89 2jjeA1 MET 210 HG2 -0.00 0.12 -0.11 -0.04 2.63 2.60 2jjeA1 MET 210 HG3 0.01 -0.04 -0.02 -0.04 2.56 2.47 2jjeA1 MET 210 HE3 -0.03 -0.01 -0.17 -0.04 2.10 1.85 2jjeA1 ALA 211 H 0.01 0.52 -0.11 -0.55 8.40 8.27 2jjeA1 ALA 211 HA 0.02 -0.01 0.43 -0.75 4.34 4.03 2jjeA1 ALA 211 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 2jjeA1 ALA 212 H -0.00 0.49 -0.23 -0.55 8.40 8.11 2jjeA1 ALA 212 HA 0.00 0.00 0.42 -0.75 4.34 4.01 2jjeA1 ALA 212 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 2jjeA1 LEU 213 H -0.03 0.40 -0.23 -0.55 8.37 7.97 2jjeA1 LEU 213 HA -0.05 0.02 0.47 -0.75 4.35 4.05 2jjeA1 LEU 213 HB2 -0.06 0.14 0.17 -0.04 1.64 1.84 2jjeA1 LEU 213 HB3 -0.08 0.08 0.11 -0.04 1.64 1.70 2jjeA1 LEU 213 HG -0.13 -0.07 -0.06 -0.04 1.64 1.34 2jjeA1 LEU 213 HD13 -0.08 -0.01 -0.00 -0.04 0.93 0.80 2jjeA1 LEU 213 HD23 -0.16 0.02 -0.07 -0.04 0.89 0.64 2jjeA1 GLU 214 H -0.02 0.62 -0.03 -0.55 8.60 8.62 2jjeA1 GLU 214 HA -0.09 0.01 0.47 -0.75 4.29 3.93 2jjeA1 GLU 214 HB2 0.05 0.10 0.17 -0.04 2.09 2.36 2jjeA1 GLU 214 HB3 0.15 -0.06 0.02 -0.04 1.99 2.06 2jjeA1 GLU 214 HG2 -0.08 -0.02 0.08 -0.04 2.34 2.29 2jjeA1 GLU 214 HG3 -0.03 0.18 0.11 -0.04 2.34 2.56 2jjeA1 ALA 215 H 0.02 0.67 -0.09 -0.55 8.40 8.45 2jjeA1 ALA 215 HA 0.04 -0.02 0.36 -0.75 4.34 3.97 2jjeA1 ALA 215 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 2jjeA1 GLU 216 H -0.00 0.42 -0.38 -0.55 8.60 8.09 2jjeA1 GLU 216 HA 0.01 0.02 0.52 -0.75 4.29 4.08 2jjeA1 GLU 216 HB2 -0.01 0.02 0.12 -0.04 2.09 2.18 2jjeA1 GLU 216 HB3 -0.02 0.20 0.18 -0.04 1.99 2.30 2jjeA1 GLU 216 HG2 -0.01 -0.00 0.00 -0.04 2.34 2.29 2jjeA1 GLU 216 HG3 -0.01 -0.03 -0.18 -0.04 2.34 2.08 2jjeA1 ALA 217 H -0.01 0.44 -0.05 -0.55 8.40 8.24 2jjeA1 ALA 217 HA 0.01 -0.03 0.57 -0.75 4.34 4.13 2jjeA1 ALA 217 HB3 -0.02 0.04 0.10 -0.04 1.41 1.50 2jjeA1 LEU 218 H 0.09 0.72 -0.03 -0.55 8.37 8.60 2jjeA1 LEU 218 HA 0.05 -0.00 0.45 -0.75 4.35 4.09 2jjeA1 LEU 218 HB2 0.07 0.11 0.14 -0.04 1.64 1.92 2jjeA1 LEU 218 HB3 0.04 0.00 -0.07 -0.04 1.64 1.58 2jjeA1 LEU 218 HG 0.02 -0.01 -0.05 -0.04 1.64 1.56 2jjeA1 LEU 218 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.81 2jjeA1 LEU 218 HD23 0.09 0.00 -0.15 -0.04 0.89 0.79 2jjeA1 ARG 219 H 0.03 0.51 -0.22 -0.55 8.46 8.23 2jjeA1 ARG 219 HA 0.02 0.00 0.44 -0.75 4.34 4.05 2jjeA1 ARG 219 HB2 0.02 0.15 0.19 -0.04 1.90 2.22 2jjeA1 ARG 219 HB3 0.01 0.10 0.14 -0.04 1.80 2.01 2jjeA1 ARG 219 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.59 2jjeA1 ARG 219 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 2jjeA1 ARG 219 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 2jjeA1 ARG 219 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 2jjeA1 GLN 220 H 0.01 0.49 -0.11 -0.55 8.47 8.31 2jjeA1 GLN 220 HA -0.01 0.01 0.45 -0.75 4.36 4.04 2jjeA1 GLN 220 HB2 -0.00 0.13 0.24 -0.04 2.15 2.48 2jjeA1 GLN 220 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.02 2jjeA1 GLN 220 HG2 -0.00 -0.03 0.08 -0.04 2.40 2.40 2jjeA1 GLN 220 HG3 -0.00 0.25 0.17 -0.04 2.39 2.77 2jjeA1 GLN 220 HE21 0.00 -0.06 0.02 -0.04 6.97 6.89 2jjeA1 GLN 220 HE22 -0.00 0.03 0.01 -0.04 7.69 7.68 2jjeA1 ALA 221 H -0.01 0.62 -0.13 -0.55 8.40 8.33 2jjeA1 ALA 221 HA -0.14 0.01 0.39 -0.75 4.34 3.84 2jjeA1 ALA 221 HB3 -0.05 0.02 0.05 -0.04 1.41 1.38 2jjeA1 ARG 222 H 0.03 0.68 -0.07 -0.55 8.46 8.54 2jjeA1 ARG 222 HA 0.11 0.01 0.39 -0.75 4.34 4.09 2jjeA1 ARG 222 HB2 0.10 -0.01 0.10 -0.04 1.90 2.05 2jjeA1 ARG 222 HB3 0.05 0.10 0.18 -0.04 1.80 2.08 2jjeA1 ARG 222 HG2 0.08 0.00 -0.19 -0.04 1.67 1.52 2jjeA1 ARG 222 HG3 0.18 -0.03 0.01 -0.04 1.67 1.79 2jjeA1 ARG 222 HD2 0.09 -0.00 -0.02 -0.04 3.22 3.25 2jjeA1 ARG 222 HD3 0.08 -0.03 -0.03 -0.04 3.22 3.20 2jjeA1 ALA 223 H -0.01 0.65 -0.14 -0.55 8.40 8.35 2jjeA1 ALA 223 HA -0.02 -0.02 0.40 -0.75 4.34 3.95 2jjeA1 ALA 223 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 2jjeA1 ALA 224 H -0.12 0.50 -0.26 -0.55 8.40 7.98 2jjeA1 ALA 224 HA -0.12 -0.01 0.41 -0.75 4.34 3.87 2jjeA1 ALA 224 HB3 -0.25 0.03 0.06 -0.04 1.41 1.20 2jjeA1 PHE 225 H -0.28 0.49 -0.08 -0.55 8.34 7.92 2jjeA1 PHE 225 HA -0.33 0.02 0.38 -0.75 4.62 3.94 2jjeA1 PHE 225 HB2 -1.05 0.09 0.12 -0.04 3.15 2.27 2jjeA1 PHE 225 HB3 -1.98 -0.02 -0.04 -0.04 3.06 0.98 2jjeA1 PHE 225 HD2 -0.28 -0.00 -0.10 -0.04 7.28 6.86 2jjeA1 PHE 225 HE2 -0.10 -0.01 -0.19 -0.04 7.38 7.04 2jjeA1 PHE 225 HZ -0.06 -0.07 -0.21 -0.04 7.32 6.94 2jjeA1 GLU 226 H -0.14 0.46 -0.25 -0.55 8.60 8.12 2jjeA1 GLU 226 HA -0.01 0.05 0.43 -0.75 4.29 4.00 2jjeA1 GLU 226 HB2 -0.01 0.08 0.10 -0.04 2.09 2.22 2jjeA1 GLU 226 HB3 0.03 -0.06 0.01 -0.04 1.99 1.93 2jjeA1 GLU 226 HG2 0.19 -0.03 -0.01 -0.04 2.34 2.45 2jjeA1 GLU 226 HG3 0.08 0.02 -0.04 -0.04 2.34 2.36 2jjeA1 THR 227 H -0.06 0.47 -0.14 -0.55 8.28 8.00 2jjeA1 THR 227 HA -0.01 0.08 0.63 -0.75 4.39 4.33 2jjeA1 THR 227 HB -0.01 -0.07 0.11 -0.04 4.32 4.30 2jjeA1 THR 227 HG23 -0.01 -0.03 0.01 -0.04 1.22 1.15 2jjeA1 ARG 228 H -0.06 0.29 -0.50 -0.55 8.46 7.63 2jjeA1 ARG 228 HA -0.00 0.14 0.77 -0.75 4.34 4.49 2jjeA1 ARG 228 HB2 -0.06 0.08 0.11 -0.04 1.90 1.99 2jjeA1 ARG 228 HB3 -0.00 -0.11 0.07 -0.04 1.80 1.71 2jjeA1 ARG 228 HG2 0.01 0.00 -0.06 -0.04 1.67 1.58 2jjeA1 ARG 228 HG3 -0.02 -0.04 -0.42 -0.04 1.67 1.14 2jjeA1 ARG 228 HD2 -0.07 0.01 -0.05 -0.04 3.22 3.08 2jjeA1 ARG 228 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.13 2jjeA1 PRO 229 HA -0.15 0.13 0.32 -0.51 4.44 4.23 2jjeA1 PRO 229 HB2 -0.25 -0.00 -0.00 -0.04 2.28 1.98 2jjeA1 PRO 229 HB3 -0.14 0.07 0.10 -0.04 2.02 2.01 2jjeA1 PRO 229 HG2 0.02 -0.03 0.06 -0.04 2.03 2.03 2jjeA1 PRO 229 HG3 -0.01 0.02 0.04 -0.04 2.03 2.05 2jjeA1 PRO 229 HD2 0.00 0.09 -0.05 -0.04 3.68 3.68 2jjeA1 PRO 229 HD3 -0.02 0.24 -0.29 -0.04 3.65 3.54 2jjeA1 HIS 230 H -0.18 0.20 0.22 -0.55 8.41 8.11 2jjeA1 HIS 230 HA 0.11 0.13 0.34 -0.75 4.63 4.45 2jjeA1 HIS 230 HB2 0.05 0.08 -0.03 -0.04 3.26 3.32 2jjeA1 HIS 230 HB3 0.06 0.04 0.12 -0.04 3.20 3.37 2jjeA1 HIS 230 HD2 0.04 0.01 -0.15 -0.04 6.97 6.82 2jjeA1 HIS 230 HE1 0.05 0.01 -0.00 -0.04 7.75 7.76 2jjeA1 ASP 231 H 0.06 0.41 -0.34 -0.55 8.40 7.99 2jjeA1 ASP 231 HA 0.07 -0.00 0.80 -0.75 4.63 4.75 2jjeA1 ASP 231 HB2 0.05 0.20 -0.18 -0.04 2.71 2.75 2jjeA1 ASP 231 HB3 0.03 0.07 -0.07 -0.04 2.70 2.68 2jjeA1 ILE 232 H 0.08 0.19 0.00 -0.55 8.25 7.98 2jjeA1 ILE 232 HA -0.06 0.06 0.81 -0.75 4.18 4.23 2jjeA1 ILE 232 HB 0.09 0.05 0.07 -0.04 1.89 2.06 2jjeA1 ILE 232 HG12 -0.16 -0.06 -0.16 -0.04 1.49 1.07 2jjeA1 ILE 232 HG13 -0.09 0.03 -0.12 -0.04 1.21 0.99 2jjeA1 ILE 232 HG23 -0.19 -0.03 -0.20 -0.04 0.93 0.47 2jjeA1 ILE 232 HD13 -0.49 0.01 -0.24 -0.04 0.88 0.12 2jjeA1 ALA 233 H -0.05 0.56 0.21 -0.55 8.40 8.57 2jjeA1 ALA 233 HA 0.11 0.18 0.47 -0.75 4.34 4.35 2jjeA1 ALA 233 HB3 0.01 0.05 -0.16 -0.04 1.41 1.27 2jjeA1 CYS 234 H -0.11 0.26 0.11 -0.55 8.50 8.21 2jjeA1 CYS 234 HA -0.07 0.17 0.63 -0.75 4.58 4.56 2jjeA1 CYS 234 HB2 -0.24 0.04 -0.08 -0.04 2.97 2.64 2jjeA1 CYS 234 HB3 -0.26 0.04 -0.22 -0.04 2.97 2.49 2jjeA1 PHE 235 H 0.02 0.64 0.28 -0.55 8.34 8.73 2jjeA1 PHE 235 HA -0.10 0.32 0.84 -0.75 4.62 4.92 2jjeA1 PHE 235 HB2 0.01 0.02 -0.02 -0.04 3.15 3.12 2jjeA1 PHE 235 HB3 -0.08 -0.02 0.08 -0.04 3.06 3.00 2jjeA1 PHE 235 HD2 -0.08 -0.02 -0.24 -0.04 7.28 6.89 2jjeA1 PHE 235 HE2 0.11 -0.05 -0.25 -0.04 7.38 7.16 2jjeA1 PHE 235 HZ 0.22 -0.04 -0.19 -0.04 7.32 7.26 2jjeA1 VAL 236 H -0.41 0.71 0.24 -0.55 8.24 8.23 2jjeA1 VAL 236 HA -0.49 0.33 1.04 -0.75 4.13 4.25 2jjeA1 VAL 236 HB -0.45 -0.10 -0.05 -0.04 2.12 1.48 2jjeA1 VAL 236 HG13 -0.35 0.00 -0.26 -0.04 0.97 0.31 2jjeA1 VAL 236 HG23 -0.35 0.03 -0.10 -0.04 0.95 0.49 2jjeA1 ALA 237 H -0.26 0.49 0.30 -0.55 8.40 8.38 2jjeA1 ALA 237 HA 0.10 0.05 0.58 -0.75 4.34 4.31 2jjeA1 ALA 237 HB3 0.02 0.06 -0.17 -0.04 1.41 1.29 2jjeA1 GLU 238 H 0.28 0.14 0.08 -0.55 8.60 8.55 2jjeA1 GLU 238 HA 0.19 0.24 0.89 -0.75 4.29 4.86 2jjeA1 GLU 238 HB2 0.23 -0.03 -0.09 -0.04 2.09 2.16 2jjeA1 GLU 238 HB3 0.16 0.19 -0.07 -0.04 1.99 2.23 2jjeA1 GLU 238 HG2 0.14 0.04 0.16 -0.04 2.34 2.65 2jjeA1 GLU 238 HG3 0.14 -0.05 0.04 -0.04 2.34 2.42 2jjeA1 PRO 239 HA -0.13 0.12 0.38 -0.51 4.44 4.31 2jjeA1 PRO 239 HB2 -0.09 0.03 -0.10 -0.04 2.28 2.08 2jjeA1 PRO 239 HB3 -0.49 0.05 -0.06 -0.04 2.02 1.48 2jjeA1 PRO 239 HG2 -0.14 -0.11 0.00 -0.04 2.03 1.74 2jjeA1 PRO 239 HG3 -0.78 0.06 -0.04 -0.04 2.03 1.23 2jjeA1 PRO 239 HD2 0.05 0.06 0.21 -0.04 3.68 3.96 2jjeA1 PRO 239 HD3 0.07 0.19 0.15 -0.04 3.65 4.01 2jjeA1 ILE 240 H 0.09 0.13 -0.14 -0.55 8.25 7.78 2jjeA1 ILE 240 HA 0.09 0.31 0.52 -0.75 4.18 4.35 2jjeA1 ILE 240 HB -0.08 -0.11 -0.03 -0.04 1.89 1.63 2jjeA1 ILE 240 HG12 -0.29 0.05 -0.05 -0.04 1.49 1.15 2jjeA1 ILE 240 HG13 0.02 -0.06 -0.52 -0.04 1.21 0.61 2jjeA1 ILE 240 HG23 -0.53 0.04 -0.43 -0.04 0.93 -0.03 2jjeA1 ILE 240 HD13 -0.03 0.00 -0.07 -0.04 0.88 0.73 2jjeA1 GLN 241 H 0.06 0.64 0.06 -0.55 8.47 8.69 2jjeA1 GLN 241 HA 0.11 -0.05 0.54 -0.75 4.36 4.20 2jjeA1 GLN 241 HB2 0.00 0.02 0.08 -0.04 2.15 2.21 2jjeA1 GLN 241 HB3 0.06 -0.03 -0.06 -0.04 2.02 1.96 2jjeA1 GLN 241 HG2 0.25 -0.15 -0.05 -0.04 2.40 2.42 2jjeA1 GLN 241 HG3 0.56 0.10 -0.08 -0.04 2.39 2.93 2jjeA1 GLN 241 HE21 0.27 0.48 -0.23 -0.04 6.97 7.45 2jjeA1 GLN 241 HE22 0.27 -0.18 -0.21 -0.04 7.69 7.52 2jjeA1 GLY 242 H 0.04 0.09 0.21 -0.55 8.43 8.22 2jjeA1 GLY 242 HA2 -0.02 0.20 0.41 -0.51 4.01 4.09 2jjeA1 GLY 242 HA3 -0.00 0.06 0.35 -0.51 4.01 3.90 2jjeA1 GLU 243 H -0.06 0.10 0.14 -0.55 8.60 8.23 2jjeA1 GLU 243 HA -0.12 0.17 0.32 -0.75 4.29 3.91 2jjeA1 GLU 243 HB2 -0.16 -0.02 0.02 -0.04 2.09 1.90 2jjeA1 GLU 243 HB3 -0.27 0.05 0.06 -0.04 1.99 1.79 2jjeA1 GLU 243 HG2 -0.37 -0.08 0.10 -0.04 2.34 1.96 2jjeA1 GLU 243 HG3 -1.45 -0.01 0.02 -0.04 2.34 0.86 2jjeA1 GLY 244 H 0.00 -0.03 -0.46 -0.55 8.43 7.39 2jjeA1 GLY 244 HA2 0.01 0.03 0.39 -0.51 4.01 3.92 2jjeA1 GLY 244 HA3 0.01 0.22 0.22 -0.51 4.01 3.96 2jjeA1 GLY 245 H -0.06 0.27 -0.45 -0.55 8.43 7.65 2jjeA1 GLY 245 HA2 -0.06 -0.01 -0.08 -0.51 4.01 3.34 2jjeA1 GLY 245 HA3 -0.09 0.14 0.69 -0.51 4.01 4.24 2jjeA1 ASP 246 H -0.05 0.27 0.17 -0.55 8.40 8.25 2jjeA1 ASP 246 HA -0.07 0.07 0.26 -0.75 4.63 4.13 2jjeA1 ASP 246 HB2 0.03 0.05 -0.27 -0.04 2.71 2.48 2jjeA1 ASP 246 HB3 0.13 -0.01 -0.01 -0.04 2.70 2.77 2jjeA1 ARG 247 H -0.15 0.21 -0.10 -0.55 8.46 7.86 2jjeA1 ARG 247 HA -0.18 0.25 0.77 -0.75 4.34 4.43 2jjeA1 ARG 247 HB2 -0.33 -0.17 0.00 -0.04 1.90 1.37 2jjeA1 ARG 247 HB3 -0.67 0.03 -0.07 -0.04 1.80 1.05 2jjeA1 ARG 247 HG2 -1.13 0.08 -0.15 -0.04 1.67 0.43 2jjeA1 ARG 247 HG3 -0.35 0.05 -0.55 -0.04 1.67 0.78 2jjeA1 ARG 247 HD2 -0.19 -0.14 -0.36 -0.04 3.22 2.49 2jjeA1 ARG 247 HD3 -0.27 -0.05 -0.12 -0.04 3.22 2.74 2jjeA1 HIS 248 H 0.07 0.28 0.15 -0.55 8.41 8.36 2jjeA1 HIS 248 HA -0.06 0.11 0.72 -0.75 4.63 4.64 2jjeA1 HIS 248 HB2 -0.02 0.01 0.05 -0.04 3.26 3.25 2jjeA1 HIS 248 HB3 0.03 0.04 0.00 -0.04 3.20 3.23 2jjeA1 HIS 248 HD2 -0.04 0.30 -0.21 -0.04 6.97 6.97 2jjeA1 HIS 248 HE1 0.03 -0.02 -0.19 -0.04 7.75 7.52 2jjeA1 PHE 249 H 0.30 0.31 0.21 -0.55 8.34 8.60 2jjeA1 PHE 249 HA 0.09 0.13 0.92 -0.75 4.62 5.00 2jjeA1 PHE 249 HB2 0.18 0.05 0.00 -0.04 3.15 3.34 2jjeA1 PHE 249 HB3 -0.08 -0.01 0.00 -0.04 3.06 2.93 2jjeA1 PHE 249 HD2 0.10 0.18 -0.25 -0.04 7.28 7.27 2jjeA1 PHE 249 HE2 0.13 -0.10 -0.30 -0.04 7.38 7.07 2jjeA1 PHE 249 HZ 0.18 0.00 -0.15 -0.04 7.32 7.31 2jjeA1 ARG 250 H 0.20 0.16 0.15 -0.55 8.46 8.42 2jjeA1 ARG 250 HA 0.16 0.21 0.59 -0.75 4.34 4.55 2jjeA1 ARG 250 HB2 0.13 -0.07 0.12 -0.04 1.90 2.04 2jjeA1 ARG 250 HB3 0.11 -0.05 0.11 -0.04 1.80 1.93 2jjeA1 ARG 250 HG2 0.08 0.08 0.03 -0.04 1.67 1.82 2jjeA1 ARG 250 HG3 0.08 0.05 0.06 -0.04 1.67 1.82 2jjeA1 ARG 250 HD2 0.06 0.02 0.03 -0.04 3.22 3.28 2jjeA1 ARG 250 HD3 0.04 0.04 0.00 -0.04 3.22 3.26 2jjeA1 PRO 251 HA 0.29 0.08 0.49 -0.51 4.44 4.79 2jjeA1 PRO 251 HB2 0.12 -0.02 0.04 -0.04 2.28 2.38 2jjeA1 PRO 251 HB3 0.15 0.29 0.16 -0.04 2.02 2.58 2jjeA1 PRO 251 HG2 0.10 0.07 0.11 -0.04 2.03 2.28 2jjeA1 PRO 251 HG3 0.15 0.09 0.13 -0.04 2.03 2.37 2jjeA1 PRO 251 HD2 0.12 0.04 0.24 -0.04 3.68 4.04 2jjeA1 PRO 251 HD3 0.15 0.21 0.27 -0.04 3.65 4.25 2jjeA1 GLU 252 H 0.12 0.10 -0.26 -0.55 8.60 8.02 2jjeA1 GLU 252 HA 0.09 0.10 0.32 -0.75 4.29 4.05 2jjeA1 GLU 252 HB2 0.10 -0.03 0.01 -0.04 2.09 2.12 2jjeA1 GLU 252 HB3 0.08 0.04 -0.05 -0.04 1.99 2.02 2jjeA1 GLU 252 HG2 0.06 0.03 0.00 -0.04 2.34 2.38 2jjeA1 GLU 252 HG3 0.06 0.05 0.01 -0.04 2.34 2.42 2jjeA1 PHE 253 H 0.19 0.24 -0.29 -0.55 8.34 7.94 2jjeA1 PHE 253 HA -0.05 0.06 0.44 -0.75 4.62 4.32 2jjeA1 PHE 253 HB2 -0.07 -0.01 0.09 -0.04 3.15 3.12 2jjeA1 PHE 253 HB3 -0.24 0.13 0.09 -0.04 3.06 3.01 2jjeA1 PHE 253 HD2 -0.68 -0.01 -0.05 -0.04 7.28 6.50 2jjeA1 PHE 253 HE2 -0.33 -0.00 -0.11 -0.04 7.38 6.89 2jjeA1 PHE 253 HZ -0.12 0.05 -0.10 -0.04 7.32 7.11 2jjeA1 PHE 254 H 0.06 0.30 -0.17 -0.55 8.34 7.98 2jjeA1 PHE 254 HA -0.33 0.06 0.37 -0.75 4.62 3.97 2jjeA1 PHE 254 HB2 0.17 0.12 0.04 -0.04 3.15 3.44 2jjeA1 PHE 254 HB3 0.25 -0.03 -0.09 -0.04 3.06 3.15 2jjeA1 PHE 254 HD2 0.17 0.02 -0.11 -0.04 7.28 7.32 2jjeA1 PHE 254 HE2 0.32 0.09 -0.08 -0.04 7.38 7.67 2jjeA1 PHE 254 HZ 0.03 0.16 -0.10 -0.04 7.32 7.37 2jjeA1 ALA 255 H 0.14 0.53 -0.14 -0.55 8.40 8.38 2jjeA1 ALA 255 HA 0.06 0.02 0.50 -0.75 4.34 4.17 2jjeA1 ALA 255 HB3 0.07 0.04 0.06 -0.04 1.41 1.53 2jjeA1 ALA 256 H -0.02 0.51 -0.17 -0.55 8.40 8.18 2jjeA1 ALA 256 HA -0.03 0.02 0.53 -0.75 4.34 4.11 2jjeA1 ALA 256 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 2jjeA1 MET 257 H -0.27 0.48 -0.16 -0.55 8.47 7.98 2jjeA1 MET 257 HA -0.24 0.02 0.45 -0.75 4.52 4.00 2jjeA1 MET 257 HB2 -0.26 0.05 0.11 -0.04 2.15 2.01 2jjeA1 MET 257 HB3 -0.42 -0.03 -0.09 -0.04 2.03 1.44 2jjeA1 MET 257 HG2 -1.10 0.14 -0.02 -0.04 2.63 1.61 2jjeA1 MET 257 HG3 -1.01 -0.04 -0.11 -0.04 2.56 1.36 2jjeA1 MET 257 HE3 -1.00 -0.01 -0.09 -0.04 2.10 0.96 2jjeA1 ARG 258 H -0.05 0.73 -0.12 -0.55 8.46 8.47 2jjeA1 ARG 258 HA -0.08 -0.01 0.44 -0.75 4.34 3.93 2jjeA1 ARG 258 HB2 -0.02 -0.04 0.07 -0.04 1.90 1.87 2jjeA1 ARG 258 HB3 -0.01 0.14 0.22 -0.04 1.80 2.11 2jjeA1 ARG 258 HG2 -0.03 -0.09 0.03 -0.04 1.67 1.54 2jjeA1 ARG 258 HG3 -0.03 0.02 -0.09 -0.04 1.67 1.52 2jjeA1 ARG 258 HD2 -0.07 -0.02 -0.04 -0.04 3.22 3.05 2jjeA1 ARG 258 HD3 -0.09 -0.04 0.18 -0.04 3.22 3.24 2jjeA1 GLU 259 H -0.05 0.49 -0.18 -0.55 8.60 8.31 2jjeA1 GLU 259 HA -0.06 0.01 0.41 -0.75 4.29 3.89 2jjeA1 GLU 259 HB2 -0.04 0.14 0.19 -0.04 2.09 2.34 2jjeA1 GLU 259 HB3 -0.04 0.03 0.02 -0.04 1.99 1.96 2jjeA1 GLU 259 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.25 2jjeA1 GLU 259 HG3 -0.05 -0.02 0.05 -0.04 2.34 2.28 2jjeA1 LEU 260 H -0.07 0.50 -0.15 -0.55 8.37 8.10 2jjeA1 LEU 260 HA -0.06 0.00 0.38 -0.75 4.35 3.92 2jjeA1 LEU 260 HB2 -0.03 0.07 0.10 -0.04 1.64 1.74 2jjeA1 LEU 260 HB3 -0.05 0.06 0.07 -0.04 1.64 1.68 2jjeA1 LEU 260 HG 0.06 0.01 -0.14 -0.04 1.64 1.53 2jjeA1 LEU 260 HD13 0.16 -0.01 -0.00 -0.04 0.93 1.03 2jjeA1 LEU 260 HD23 0.08 -0.02 -0.10 -0.04 0.89 0.81 2jjeA1 CYS 261 H -0.10 0.64 -0.18 -0.55 8.50 8.31 2jjeA1 CYS 261 HA -0.22 0.01 0.42 -0.75 4.58 4.03 2jjeA1 CYS 261 HB2 -0.09 0.09 0.10 -0.04 2.97 3.03 2jjeA1 CYS 261 HB3 -0.10 0.26 -0.14 -0.04 2.97 2.96 2jjeA1 ASP 262 H -0.11 0.44 -0.17 -0.55 8.40 8.01 2jjeA1 ASP 262 HA -0.10 0.03 0.48 -0.75 4.63 4.28 2jjeA1 ASP 262 HB2 -0.09 0.12 0.20 -0.04 2.71 2.91 2jjeA1 ASP 262 HB3 -0.07 -0.05 0.03 -0.04 2.70 2.57 2jjeA1 GLU 263 H -0.16 0.47 -0.11 -0.55 8.60 8.26 2jjeA1 GLU 263 HA -0.22 -0.00 0.40 -0.75 4.29 3.72 2jjeA1 GLU 263 HB2 -0.20 0.01 0.11 -0.04 2.09 1.97 2jjeA1 GLU 263 HB3 -0.35 0.12 0.09 -0.04 1.99 1.81 2jjeA1 GLU 263 HG2 -0.68 0.03 -0.07 -0.04 2.34 1.58 2jjeA1 GLU 263 HG3 -0.28 -0.05 0.05 -0.04 2.34 2.01 2jjeA1 PHE 264 H -0.21 0.34 -0.35 -0.55 8.34 7.57 2jjeA1 PHE 264 HA -0.15 0.16 0.83 -0.75 4.62 4.70 2jjeA1 PHE 264 HB2 -1.10 0.06 0.05 -0.04 3.15 2.11 2jjeA1 PHE 264 HB3 -0.36 -0.03 0.13 -0.04 3.06 2.76 2jjeA1 PHE 264 HD2 -0.39 0.13 -0.00 -0.04 7.28 6.98 2jjeA1 PHE 264 HE2 -0.07 -0.04 -0.07 -0.04 7.38 7.16 2jjeA1 PHE 264 HZ -0.02 -0.04 -0.06 -0.04 7.32 7.16 2jjeA1 ASP 265 H -0.08 0.30 -0.43 -0.55 8.40 7.64 2jjeA1 ASP 265 HA 0.01 -0.02 0.31 -0.75 4.63 4.18 2jjeA1 ASP 265 HB2 0.06 0.10 -0.13 -0.04 2.71 2.70 2jjeA1 ASP 265 HB3 -0.14 -0.06 0.16 -0.04 2.70 2.62 2jjeA1 ALA 266 H -0.06 0.68 0.00 -0.55 8.40 8.47 2jjeA1 ALA 266 HA 0.06 0.28 0.77 -0.75 4.34 4.69 2jjeA1 ALA 266 HB3 0.15 -0.03 -0.23 -0.04 1.41 1.27 2jjeA1 LEU 267 H -0.22 0.57 0.28 -0.55 8.37 8.45 2jjeA1 LEU 267 HA -0.40 0.07 0.65 -0.75 4.35 3.92 2jjeA1 LEU 267 HB2 -0.36 0.01 0.06 -0.04 1.64 1.31 2jjeA1 LEU 267 HB3 -0.43 -0.11 0.01 -0.04 1.64 1.07 2jjeA1 LEU 267 HG -0.83 0.19 0.04 -0.04 1.64 1.00 2jjeA1 LEU 267 HD13 -0.65 -0.02 -0.06 -0.04 0.93 0.16 2jjeA1 LEU 267 HD23 -1.53 0.00 -0.15 -0.04 0.89 -0.83 2jjeA1 LEU 268 H -0.29 0.09 0.21 -0.55 8.37 7.84 2jjeA1 LEU 268 HA -0.18 0.30 0.99 -0.75 4.35 4.71 2jjeA1 LEU 268 HB2 -0.17 0.10 0.02 -0.04 1.64 1.55 2jjeA1 LEU 268 HB3 -0.32 -0.13 0.18 -0.04 1.64 1.33 2jjeA1 LEU 268 HG -0.22 0.10 -0.08 -0.04 1.64 1.40 2jjeA1 LEU 268 HD13 -0.07 0.01 -0.19 -0.04 0.93 0.64 2jjeA1 LEU 268 HD23 -1.08 -0.03 -0.33 -0.04 0.89 -0.59 2jjeA1 ILE 269 H -0.37 0.90 0.32 -0.55 8.25 8.55 2jjeA1 ILE 269 HA -0.33 0.30 1.04 -0.75 4.18 4.44 2jjeA1 ILE 269 HB -0.32 -0.02 0.05 -0.04 1.89 1.56 2jjeA1 ILE 269 HG12 -0.27 -0.01 -0.18 -0.04 1.49 0.99 2jjeA1 ILE 269 HG13 -0.30 -0.03 -0.42 -0.04 1.21 0.42 2jjeA1 ILE 269 HG23 -0.21 -0.03 -0.28 -0.04 0.93 0.37 2jjeA1 ILE 269 HD13 -0.32 -0.00 -0.30 -0.04 0.88 0.22 2jjeA1 PHE 270 H -0.23 0.43 0.30 -0.55 8.34 8.30 2jjeA1 PHE 270 HA -0.18 0.32 1.04 -0.75 4.62 5.04 2jjeA1 PHE 270 HB2 -0.21 -0.00 0.17 -0.04 3.15 3.07 2jjeA1 PHE 270 HB3 -0.07 -0.08 -0.04 -0.04 3.06 2.83 2jjeA1 PHE 270 HD2 -0.31 0.09 -0.06 -0.04 7.28 6.96 2jjeA1 PHE 270 HE2 -0.76 0.07 -0.21 -0.04 7.38 6.44 2jjeA1 PHE 270 HZ -0.52 0.01 -0.16 -0.04 7.32 6.61 2jjeA1 ASP 271 H 0.15 0.78 0.22 -0.55 8.40 9.00 2jjeA1 ASP 271 HA 0.08 0.08 0.88 -0.75 4.63 4.92 2jjeA1 ASP 271 HB2 0.11 0.06 -0.01 -0.04 2.71 2.83 2jjeA1 ASP 271 HB3 0.30 0.01 0.07 -0.04 2.70 3.03 2jjeA1 GLU 272 H 0.15 0.67 0.22 -0.55 8.60 9.09 2jjeA1 GLU 272 HA 0.19 0.07 0.87 -0.75 4.29 4.67 2jjeA1 GLU 272 HB2 0.29 0.21 0.14 -0.04 2.09 2.69 2jjeA1 GLU 272 HB3 0.54 -0.11 0.23 -0.04 1.99 2.61 2jjeA1 GLU 272 HG2 0.15 0.01 -0.24 -0.04 2.34 2.22 2jjeA1 GLU 272 HG3 0.18 0.10 -0.01 -0.04 2.34 2.57 2jjeA1 VAL 273 H 0.19 0.13 -0.31 -0.55 8.24 7.70 2jjeA1 VAL 273 HA 0.27 -0.05 0.33 -0.75 4.13 3.93 2jjeA1 VAL 273 HB 0.18 0.03 -0.03 -0.04 2.12 2.26 2jjeA1 VAL 273 HG13 0.16 -0.03 -0.20 -0.04 0.97 0.86 2jjeA1 VAL 273 HG23 0.14 0.01 -0.29 -0.04 0.95 0.77 2jjeA1 GLN 274 H 0.16 0.03 -0.16 -0.55 8.47 7.96 2jjeA1 GLN 274 HA 0.10 0.32 0.86 -0.75 4.36 4.89 2jjeA1 GLN 274 HB2 0.10 -0.09 0.02 -0.04 2.15 2.14 2jjeA1 GLN 274 HB3 0.08 -0.00 0.05 -0.04 2.02 2.10 2jjeA1 GLN 274 HG2 0.04 0.08 -0.05 -0.04 2.40 2.43 2jjeA1 GLN 274 HG3 0.05 0.12 0.04 -0.04 2.39 2.55 2jjeA1 GLN 274 HE21 -0.05 -0.08 -0.01 -0.04 6.97 6.79 2jjeA1 GLN 274 HE22 0.04 -0.04 -0.01 -0.04 7.69 7.64 2jjeA1 THR 275 H 0.13 -0.07 -0.05 -0.55 8.28 7.75 2jjeA1 THR 275 HA 0.05 0.22 0.49 -0.75 4.39 4.40 2jjeA1 THR 275 HB 0.04 -0.05 0.11 -0.04 4.32 4.39 2jjeA1 THR 275 HG23 0.04 -0.01 0.04 -0.04 1.22 1.25 2jjeA1 GLY 276 H 0.20 0.26 -0.30 -0.55 8.43 8.03 2jjeA1 GLY 276 HA2 0.12 -0.08 0.33 -0.51 4.01 3.87 2jjeA1 GLY 276 HA3 0.34 0.10 0.40 -0.51 4.01 4.34 2jjeA1 CYS 277 H -1.05 0.24 0.30 -0.55 8.50 7.44 2jjeA1 CYS 277 HA -0.54 0.03 0.41 -0.75 4.58 3.72 2jjeA1 CYS 277 HB2 -0.13 -0.08 -0.12 -0.04 2.97 2.60 2jjeA1 CYS 277 HB3 -0.06 0.12 0.00 -0.04 2.97 3.00 2jjeA1 GLY 278 H -0.49 0.34 -0.09 -0.55 8.43 7.64 2jjeA1 GLY 278 HA2 -0.64 0.05 -0.01 -0.51 4.01 2.91 2jjeA1 GLY 278 HA3 0.05 0.09 0.12 -0.51 4.01 3.76 2jjeA1 LEU 279 H -0.10 0.39 -0.30 -0.55 8.37 7.81 2jjeA1 LEU 279 HA -0.01 0.08 0.33 -0.75 4.35 4.00 2jjeA1 LEU 279 HB2 -0.01 0.11 0.03 -0.04 1.64 1.73 2jjeA1 LEU 279 HB3 -0.01 0.06 0.05 -0.04 1.64 1.69 2jjeA1 LEU 279 HG 0.02 -0.11 -0.18 -0.04 1.64 1.32 2jjeA1 LEU 279 HD13 0.02 0.02 -0.08 -0.04 0.93 0.85 2jjeA1 LEU 279 HD23 0.03 0.01 -0.01 -0.04 0.89 0.87 2jjeA1 THR 280 H -0.09 0.15 -0.18 -0.55 8.28 7.62 2jjeA1 THR 280 HA 0.00 0.35 0.61 -0.75 4.39 4.60 2jjeA1 THR 280 HB 0.00 -0.00 -0.00 -0.04 4.32 4.28 2jjeA1 THR 280 HG23 0.01 0.05 0.02 -0.04 1.22 1.25 2jjeA1 GLY 281 H -0.10 0.40 -0.56 -0.55 8.43 7.63 2jjeA1 GLY 281 HA2 -0.02 0.15 0.30 -0.51 4.01 3.92 2jjeA1 GLY 281 HA3 -0.04 0.15 0.74 -0.51 4.01 4.35 2jjeA1 THR 282 H -0.25 0.09 -0.32 -0.55 8.28 7.25 2jjeA1 THR 282 HA -0.45 0.22 0.67 -0.75 4.39 4.08 2jjeA1 THR 282 HB -0.29 -0.08 0.05 -0.04 4.32 3.96 2jjeA1 THR 282 HG23 -0.11 0.03 -0.18 -0.04 1.22 0.92 2jjeA1 ALA 283 H -0.78 0.25 0.09 -0.55 8.40 7.42 2jjeA1 ALA 283 HA -1.33 0.02 0.41 -0.75 4.34 2.69 2jjeA1 ALA 283 HB3 -0.62 0.06 0.15 -0.04 1.41 0.95 2jjeA1 TRP 284 H -0.37 0.21 -0.19 -0.55 7.97 7.07 2jjeA1 TRP 284 HA -0.16 0.14 0.82 -0.75 4.62 4.66 2jjeA1 TRP 284 HB2 -0.82 -0.03 -0.02 -0.04 3.23 2.32 2jjeA1 TRP 284 HB3 -0.09 -0.06 0.03 -0.04 3.23 3.07 2jjeA1 TRP 284 HD1 -0.24 0.02 -0.07 -0.04 7.22 6.89 2jjeA1 TRP 284 HE1 -0.08 0.78 0.07 -0.04 10.20 10.93 2jjeA1 TRP 284 HE3 0.07 -0.09 0.10 -0.04 7.59 7.64 2jjeA1 TRP 284 HZ2 -0.29 0.09 -0.09 -0.04 7.44 7.11 2jjeA1 TRP 284 HZ3 0.20 0.02 0.04 -0.04 7.13 7.35 2jjeA1 TRP 284 HH2 -0.07 -0.01 -0.07 -0.04 7.19 7.00 2jjeA1 ALA 285 H 0.10 0.19 0.03 -0.55 8.40 8.18 2jjeA1 ALA 285 HA -0.06 0.13 0.36 -0.75 4.34 4.03 2jjeA1 ALA 285 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 2jjeA1 TYR 286 H 0.03 0.05 -0.26 -0.55 8.29 7.56 2jjeA1 TYR 286 HA -0.26 0.09 0.28 -0.75 4.56 3.92 2jjeA1 TYR 286 HB2 -0.06 0.16 0.05 -0.04 3.06 3.17 2jjeA1 TYR 286 HB3 -0.39 -0.06 0.03 -0.04 2.98 2.52 2jjeA1 TYR 286 HD2 0.01 0.03 -0.16 -0.04 7.15 7.00 2jjeA1 TYR 286 HE2 -0.32 0.02 -0.08 -0.04 6.85 6.43 2jjeA1 GLN 287 H -0.45 0.20 -0.44 -0.55 8.47 7.23 2jjeA1 GLN 287 HA -0.07 0.10 0.40 -0.75 4.36 4.03 2jjeA1 GLN 287 HB2 -0.22 0.10 0.05 -0.04 2.15 2.04 2jjeA1 GLN 287 HB3 -0.12 0.04 0.04 -0.04 2.02 1.94 2jjeA1 GLN 287 HG2 -0.21 0.07 0.01 -0.04 2.40 2.22 2jjeA1 GLN 287 HG3 -0.92 -0.12 -0.02 -0.04 2.39 1.29 2jjeA1 GLN 287 HE21 0.05 0.10 0.00 -0.04 6.97 7.08 2jjeA1 GLN 287 HE22 0.05 0.03 -0.01 -0.04 7.69 7.72 2jjeA1 GLN 288 H -0.06 0.34 -0.33 -0.55 8.47 7.87 2jjeA1 GLN 288 HA 0.00 0.15 0.69 -0.75 4.36 4.45 2jjeA1 GLN 288 HB2 -0.01 0.11 0.07 -0.04 2.15 2.29 2jjeA1 GLN 288 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 2jjeA1 GLN 288 HG2 -0.02 0.03 -0.04 -0.04 2.40 2.33 2jjeA1 GLN 288 HG3 -0.06 -0.10 -0.14 -0.04 2.39 2.05 2jjeA1 GLN 288 HE21 -0.05 0.43 -0.26 -0.04 6.97 7.06 2jjeA1 GLN 288 HE22 -0.10 -0.16 -0.26 -0.04 7.69 7.13 2jjeA1 LEU 289 H 0.05 0.26 -0.25 -0.55 8.37 7.88 2jjeA1 LEU 289 HA 0.12 0.15 0.68 -0.75 4.35 4.54 2jjeA1 LEU 289 HB2 0.10 0.01 0.04 -0.04 1.64 1.74 2jjeA1 LEU 289 HB3 0.23 -0.05 0.09 -0.04 1.64 1.87 2jjeA1 LEU 289 HG 0.04 0.12 -0.07 -0.04 1.64 1.68 2jjeA1 LEU 289 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 2jjeA1 LEU 289 HD23 0.20 0.02 -0.10 -0.04 0.89 0.96 2jjeA1 ASP 290 H 0.09 0.16 -0.37 -0.55 8.40 7.73 2jjeA1 ASP 290 HA 0.10 0.04 0.21 -0.75 4.63 4.23 2jjeA1 ASP 290 HB2 0.07 0.02 -0.25 -0.04 2.71 2.50 2jjeA1 ASP 290 HB3 0.08 0.06 0.07 -0.04 2.70 2.87 2jjeA1 VAL 291 H 0.19 0.23 -0.21 -0.55 8.24 7.90 2jjeA1 VAL 291 HA 0.11 0.17 0.74 -0.75 4.13 4.38 2jjeA1 VAL 291 HB 0.32 -0.09 -0.10 -0.04 2.12 2.21 2jjeA1 VAL 291 HG13 0.11 0.01 -0.25 -0.04 0.97 0.80 2jjeA1 VAL 291 HG23 0.23 0.03 -0.30 -0.04 0.95 0.87 2jjeA1 ALA 292 H 0.03 0.20 0.01 -0.55 8.40 8.09 2jjeA1 ALA 292 HA -0.02 0.16 0.75 -0.75 4.34 4.47 2jjeA1 ALA 292 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 2jjeA1 PRO 293 HA -0.34 0.11 0.58 -0.51 4.44 4.28 2jjeA1 PRO 293 HB2 -0.38 0.06 -0.03 -0.04 2.28 1.88 2jjeA1 PRO 293 HB3 -0.50 -0.03 -0.05 -0.04 2.02 1.41 2jjeA1 PRO 293 HG2 -0.62 0.02 -0.17 -0.04 2.03 1.22 2jjeA1 PRO 293 HG3 -0.80 -0.06 -0.05 -0.04 2.03 1.09 2jjeA1 PRO 293 HD2 -0.51 0.06 0.15 -0.04 3.68 3.33 2jjeA1 PRO 293 HD3 -0.34 0.31 0.09 -0.04 3.65 3.67 2jjeA1 ASP 294 H -0.32 0.50 0.36 -0.55 8.40 8.39 2jjeA1 ASP 294 HA -0.23 0.13 0.77 -0.75 4.63 4.55 2jjeA1 ASP 294 HB2 -0.35 0.04 0.13 -0.04 2.71 2.49 2jjeA1 ASP 294 HB3 -0.34 0.00 0.17 -0.04 2.70 2.49 2jjeA1 ILE 295 H -0.30 0.34 0.25 -0.55 8.25 7.99 2jjeA1 ILE 295 HA -0.20 0.34 0.93 -0.75 4.18 4.49 2jjeA1 ILE 295 HB -0.22 -0.08 -0.01 -0.04 1.89 1.54 2jjeA1 ILE 295 HG12 -0.16 0.08 -0.09 -0.04 1.49 1.28 2jjeA1 ILE 295 HG13 -0.26 -0.15 -0.53 -0.04 1.21 0.23 2jjeA1 ILE 295 HG23 -0.12 -0.00 -0.13 -0.04 0.93 0.64 2jjeA1 ILE 295 HD13 -0.17 0.01 -0.10 -0.04 0.88 0.57 2jjeA1 VAL 296 H -0.17 0.75 0.34 -0.55 8.24 8.61 2jjeA1 VAL 296 HA -0.13 0.21 1.04 -0.75 4.13 4.50 2jjeA1 VAL 296 HB -0.30 0.01 0.12 -0.04 2.12 1.91 2jjeA1 VAL 296 HG13 -0.39 -0.02 -0.11 -0.04 0.97 0.41 2jjeA1 VAL 296 HG23 -0.37 -0.01 -0.14 -0.04 0.95 0.39 2jjeA1 ALA 297 H -0.05 0.47 0.32 -0.55 8.40 8.59 2jjeA1 ALA 297 HA -0.16 0.35 1.02 -0.75 4.34 4.80 2jjeA1 ALA 297 HB3 -0.04 -0.03 0.00 -0.04 1.41 1.29 2jjeA1 PHE 298 H -0.46 0.74 0.31 -0.55 8.34 8.38 2jjeA1 PHE 298 HA 0.26 0.08 0.59 -0.75 4.62 4.80 2jjeA1 PHE 298 HB2 0.61 0.01 0.03 -0.04 3.15 3.76 2jjeA1 PHE 298 HB3 0.28 0.02 -0.21 -0.04 3.06 3.10 2jjeA1 PHE 298 HD2 0.21 0.01 -0.34 -0.04 7.28 7.13 2jjeA1 PHE 298 HE2 0.19 0.09 -0.55 -0.04 7.38 7.06 2jjeA1 PHE 298 HZ -0.42 0.06 -0.27 -0.04 7.32 6.64 2jjeA1 GLY 299 H 0.48 0.42 0.18 -0.55 8.43 8.96 2jjeA1 GLY 299 HA2 0.34 0.18 0.20 -0.51 4.01 4.23 2jjeA1 GLY 299 HA3 0.21 -0.07 0.44 -0.51 4.01 4.08 2jjeA1 LYS 300 H 0.15 0.02 0.08 -0.55 8.42 8.12 2jjeA1 LYS 300 HA 0.11 0.01 0.41 -0.75 4.32 4.10 2jjeA1 LYS 300 HB2 0.14 0.33 0.07 -0.04 1.87 2.36 2jjeA1 LYS 300 HB3 0.09 0.17 0.09 -0.04 1.79 2.09 2jjeA1 LYS 300 HG2 0.09 -0.05 0.06 -0.04 1.46 1.52 2jjeA1 LYS 300 HG3 0.13 -0.22 -0.07 -0.04 1.46 1.25 2jjeA1 LYS 300 HD2 0.09 -0.05 -0.13 -0.04 1.69 1.56 2jjeA1 LYS 300 HD3 0.06 0.28 -0.06 -0.04 1.68 1.91 2jjeA1 LYS 300 HE2 0.04 0.21 0.06 -0.04 2.99 3.26 2jjeA1 LYS 300 HE3 0.08 -0.11 0.02 -0.04 2.99 2.94 2jjeA1 LYS 301 H 0.11 0.33 0.33 -0.55 8.42 8.64 2jjeA1 LYS 301 HA 0.08 0.33 0.39 -0.75 4.32 4.36 2jjeA1 LYS 301 HB2 0.06 0.04 0.07 -0.04 1.87 2.00 2jjeA1 LYS 301 HB3 0.04 -0.08 0.01 -0.04 1.79 1.72 2jjeA1 LYS 301 HG2 0.03 -0.22 -0.46 -0.04 1.46 0.77 2jjeA1 LYS 301 HG3 0.04 0.32 0.09 -0.04 1.46 1.87 2jjeA1 LYS 301 HD2 0.01 0.16 -0.01 -0.04 1.69 1.80 2jjeA1 LYS 301 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.57 2jjeA1 LYS 301 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.86 2jjeA1 LYS 301 HE3 -0.00 -0.07 -0.23 -0.04 2.99 2.65 2jjeA1 THR 302 H 0.23 0.30 -0.50 -0.55 8.28 7.75 2jjeA1 THR 302 HA 0.21 0.09 0.51 -0.75 4.39 4.44 2jjeA1 THR 302 HB 0.53 -0.01 0.03 -0.04 4.32 4.83 2jjeA1 THR 302 HG23 0.30 -0.00 -0.04 -0.04 1.22 1.43 2jjeA1 GLN 303 H 0.15 0.51 -0.50 -0.55 8.47 8.09 2jjeA1 GLN 303 HA 0.07 0.05 0.34 -0.75 4.36 4.07 2jjeA1 GLN 303 HB2 0.02 0.13 0.17 -0.04 2.15 2.44 2jjeA1 GLN 303 HB3 0.01 -0.14 0.04 -0.04 2.02 1.89 2jjeA1 GLN 303 HG2 0.08 0.20 -0.43 -0.04 2.40 2.20 2jjeA1 GLN 303 HG3 0.04 -0.07 -0.11 -0.04 2.39 2.21 2jjeA1 GLN 303 HE21 0.06 -0.06 0.03 -0.04 6.97 6.95 2jjeA1 GLN 303 HE22 0.07 0.21 0.07 -0.04 7.69 8.01 2jjeA1 VAL 304 H 0.05 0.53 0.10 -0.55 8.24 8.37 2jjeA1 VAL 304 HA 0.04 -0.06 0.73 -0.75 4.13 4.09 2jjeA1 VAL 304 HB 0.21 0.07 -0.18 -0.04 2.12 2.18 2jjeA1 VAL 304 HG13 -0.01 -0.02 -0.00 -0.04 0.97 0.90 2jjeA1 VAL 304 HG23 -0.48 0.03 -0.08 -0.04 0.95 0.38 2jjeA1 CYS 305 H 0.14 0.34 0.27 -0.55 8.50 8.70 2jjeA1 CYS 305 HA 0.27 0.19 0.71 -0.75 4.58 4.99 2jjeA1 CYS 305 HB2 0.06 0.07 -0.12 -0.04 2.97 2.94 2jjeA1 CYS 305 HB3 0.03 0.13 0.12 -0.04 2.97 3.21 2jjeA1 GLY 306 H -0.60 0.47 0.28 -0.55 8.43 8.03 2jjeA1 GLY 306 HA2 -0.19 -0.06 0.22 -0.51 4.01 3.46 2jjeA1 GLY 306 HA3 -0.46 0.36 0.91 -0.51 4.01 4.31 2jjeA1 VAL 307 H -0.22 0.59 0.36 -0.55 8.24 8.42 2jjeA1 VAL 307 HA -0.22 0.26 1.13 -0.75 4.13 4.55 2jjeA1 VAL 307 HB -0.05 0.08 -0.02 -0.04 2.12 2.09 2jjeA1 VAL 307 HG13 -0.06 -0.07 -0.22 -0.04 0.97 0.57 2jjeA1 VAL 307 HG23 0.16 0.00 -0.19 -0.04 0.95 0.88 2jjeA1 MET 308 H 0.02 0.54 0.36 -0.55 8.47 8.84 2jjeA1 MET 308 HA -0.03 0.42 0.85 -0.75 4.52 5.01 2jjeA1 MET 308 HB2 -0.09 -0.12 0.01 -0.04 2.15 1.91 2jjeA1 MET 308 HB3 0.01 0.21 0.07 -0.04 2.03 2.28 2jjeA1 MET 308 HG2 0.36 0.02 -0.18 -0.04 2.63 2.79 2jjeA1 MET 308 HG3 0.10 -0.08 -0.06 -0.04 2.56 2.48 2jjeA1 MET 308 HE3 -0.63 -0.03 -0.07 -0.04 2.10 1.33 2jjeA1 ALA 309 H -0.22 0.64 0.19 -0.55 8.40 8.48 2jjeA1 ALA 309 HA -0.20 0.25 0.99 -0.75 4.34 4.63 2jjeA1 ALA 309 HB3 -0.54 -0.02 -0.06 -0.04 1.41 0.75 2jjeA1 GLY 310 H -0.15 0.61 0.29 -0.55 8.43 8.63 2jjeA1 GLY 310 HA2 0.06 -0.01 0.43 -0.51 4.01 3.98 2jjeA1 GLY 310 HA3 -0.06 0.27 0.69 -0.51 4.01 4.40 2jjeA1 ARG 311 H -0.06 0.58 0.28 -0.55 8.46 8.71 2jjeA1 ARG 311 HA -0.05 0.06 0.39 -0.75 4.34 3.98 2jjeA1 ARG 311 HB2 -0.12 0.11 0.04 -0.04 1.90 1.89 2jjeA1 ARG 311 HB3 -0.16 -0.11 0.30 -0.04 1.80 1.79 2jjeA1 ARG 311 HG2 -0.09 -0.01 0.07 -0.04 1.67 1.60 2jjeA1 ARG 311 HG3 -0.06 -0.01 0.05 -0.04 1.67 1.61 2jjeA1 ARG 311 HD2 -0.11 0.06 -0.19 -0.04 3.22 2.93 2jjeA1 ARG 311 HD3 -0.16 -0.08 -0.19 -0.04 3.22 2.75 2jjeA1 ARG 312 H -0.18 0.14 0.27 -0.55 8.46 8.14 2jjeA1 ARG 312 HA 0.02 0.08 0.24 -0.75 4.34 3.94 2jjeA1 ARG 312 HB2 -0.39 -0.02 0.09 -0.04 1.90 1.55 2jjeA1 ARG 312 HB3 -0.09 0.07 0.05 -0.04 1.80 1.79 2jjeA1 ARG 312 HG2 -0.01 -0.00 -0.01 -0.04 1.67 1.61 2jjeA1 ARG 312 HG3 -0.12 -0.04 0.05 -0.04 1.67 1.52 2jjeA1 ARG 312 HD2 -0.06 -0.00 0.00 -0.04 3.22 3.12 2jjeA1 ARG 312 HD3 -0.16 0.05 -0.05 -0.04 3.22 3.02 2jjeA1 VAL 313 H -0.18 0.52 -0.22 -0.55 8.24 7.82 2jjeA1 VAL 313 HA -0.23 0.05 0.36 -0.75 4.13 3.57 2jjeA1 VAL 313 HB -0.04 0.02 0.07 -0.04 2.12 2.12 2jjeA1 VAL 313 HG13 0.14 -0.01 -0.15 -0.04 0.97 0.91 2jjeA1 VAL 313 HG23 -0.21 0.00 0.05 -0.04 0.95 0.74 2jjeA1 ASP 314 H 0.09 0.26 -0.34 -0.55 8.40 7.86 2jjeA1 ASP 314 HA 0.14 0.09 0.28 -0.75 4.63 4.39 2jjeA1 ASP 314 HB2 0.10 0.11 0.00 -0.04 2.71 2.88 2jjeA1 ASP 314 HB3 0.12 -0.00 0.01 -0.04 2.70 2.78 2jjeA1 GLU 315 H 0.26 0.35 -0.50 -0.55 8.60 8.16 2jjeA1 GLU 315 HA 0.13 0.01 0.37 -0.75 4.29 4.05 2jjeA1 GLU 315 HB2 0.43 0.21 0.06 -0.04 2.09 2.75 2jjeA1 GLU 315 HB3 0.22 -0.03 0.05 -0.04 1.99 2.19 2jjeA1 GLU 315 HG2 0.13 -0.04 -0.00 -0.04 2.34 2.38 2jjeA1 GLU 315 HG3 0.15 -0.05 -0.01 -0.04 2.34 2.39 2jjeA1 VAL 316 H 0.31 0.40 -0.36 -0.55 8.24 8.04 2jjeA1 VAL 316 HA -0.03 0.12 0.81 -0.75 4.13 4.28 2jjeA1 VAL 316 HB 0.06 0.05 0.15 -0.04 2.12 2.35 2jjeA1 VAL 316 HG13 -0.08 -0.03 -0.22 -0.04 0.97 0.59 2jjeA1 VAL 316 HG23 -0.66 0.05 -0.06 -0.04 0.95 0.24 2jjeA1 ALA 317 H 0.00 0.19 0.03 -0.55 8.40 8.08 2jjeA1 ALA 317 HA 0.05 0.15 0.22 -0.75 4.34 4.01 2jjeA1 ALA 317 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2jjeA1 ASP 318 H -0.01 0.08 -0.25 -0.55 8.40 7.68 2jjeA1 ASP 318 HA 0.00 0.19 0.71 -0.75 4.63 4.77 2jjeA1 ASP 318 HB2 -0.02 0.02 0.15 -0.04 2.71 2.82 2jjeA1 ASP 318 HB3 -0.01 -0.00 0.01 -0.04 2.70 2.66 2jjeA1 ASN 319 H 0.03 0.34 -0.55 -0.55 8.53 7.81 2jjeA1 ASN 319 HA 0.02 0.14 0.46 -0.75 4.76 4.62 2jjeA1 ASN 319 HB2 0.14 -0.17 0.14 -0.04 2.88 2.95 2jjeA1 ASN 319 HB3 0.17 0.30 0.12 -0.04 2.79 3.34 2jjeA1 ASN 319 HD21 0.03 -0.11 -0.11 -0.04 7.03 6.79 2jjeA1 ASN 319 HD22 0.11 0.72 0.09 -0.04 7.74 8.62 2jjeA1 VAL 320 H -0.14 0.18 0.13 -0.55 8.24 7.87 2jjeA1 VAL 320 HA -0.20 0.15 0.19 -0.75 4.13 3.51 2jjeA1 VAL 320 HB -0.28 0.04 0.15 -0.04 2.12 1.99 2jjeA1 VAL 320 HG13 -1.13 -0.02 -0.12 -0.04 0.97 -0.34 2jjeA1 VAL 320 HG23 -0.24 0.00 -0.09 -0.04 0.95 0.58 2jjeA1 PHE 321 H -0.12 0.06 -0.37 -0.55 8.34 7.36 2jjeA1 PHE 321 HA -0.07 0.17 0.62 -0.75 4.62 4.59 2jjeA1 PHE 321 HB2 -0.47 0.03 -0.10 -0.04 3.15 2.57 2jjeA1 PHE 321 HB3 -0.12 0.02 0.04 -0.04 3.06 2.96 2jjeA1 PHE 321 HD2 -0.13 0.05 -0.14 -0.04 7.28 7.02 2jjeA1 PHE 321 HE2 -0.13 -0.01 -0.17 -0.04 7.38 7.04 2jjeA1 PHE 321 HZ -0.15 -0.01 -0.17 -0.04 7.32 6.94 2jjeA1 ALA 322 H -0.01 0.35 -0.29 -0.55 8.40 7.90 2jjeA1 ALA 322 HA 0.06 0.14 0.80 -0.75 4.34 4.58 2jjeA1 ALA 322 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 2jjeA1 VAL 323 H -0.03 0.17 -0.09 -0.55 8.24 7.74 2jjeA1 VAL 323 HA 0.00 0.16 0.76 -0.75 4.13 4.29 2jjeA1 VAL 323 HB -0.04 -0.02 -0.01 -0.04 2.12 2.00 2jjeA1 VAL 323 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.84 2jjeA1 VAL 323 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.78 2jjeA1 PRO 324 HA 0.03 0.02 0.46 -0.51 4.44 4.45 2jjeA1 PRO 324 HB2 0.02 0.01 -0.01 -0.04 2.28 2.26 2jjeA1 PRO 324 HB3 0.04 0.01 0.09 -0.04 2.02 2.11 2jjeA1 PRO 324 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 2jjeA1 PRO 324 HG3 0.04 0.06 0.06 -0.04 2.03 2.15 2jjeA1 PRO 324 HD2 0.01 0.08 0.19 -0.04 3.68 3.91 2jjeA1 PRO 324 HD3 0.02 0.27 0.26 -0.04 3.65 4.16 2jjeA1 SER 325 H 0.03 0.16 0.19 -0.55 8.46 8.29 2jjeA1 SER 325 HA 0.02 0.04 0.25 -0.75 4.49 4.05 2jjeA1 SER 325 HB2 0.01 -0.06 -0.34 -0.04 3.95 3.52 2jjeA1 SER 325 HB3 0.00 0.10 -0.03 -0.04 3.93 3.96 2jjeA1 ARG 326 H -0.04 0.23 -0.33 -0.55 8.46 7.76 2jjeA1 ARG 326 HA -0.05 0.11 0.63 -0.75 4.34 4.28 2jjeA1 ARG 326 HB2 -0.14 0.11 0.12 -0.04 1.90 1.95 2jjeA1 ARG 326 HB3 -0.12 -0.07 -0.00 -0.04 1.80 1.57 2jjeA1 ARG 326 HG2 -0.05 0.13 -0.21 -0.04 1.67 1.51 2jjeA1 ARG 326 HG3 -0.07 -0.00 -0.08 -0.04 1.67 1.47 2jjeA1 ARG 326 HD2 -0.04 -0.00 -0.02 -0.04 3.22 3.11 2jjeA1 ARG 326 HD3 -0.03 0.01 -0.07 -0.04 3.22 3.08 2jjeA1 LEU 327 H -0.13 0.18 0.07 -0.55 8.37 7.94 2jjeA1 LEU 327 HA -0.13 0.17 0.83 -0.75 4.35 4.46 2jjeA1 LEU 327 HB2 -0.61 0.02 0.00 -0.04 1.64 1.02 2jjeA1 LEU 327 HB3 -0.79 -0.07 -0.01 -0.04 1.64 0.73 2jjeA1 LEU 327 HG -0.52 0.05 -0.12 -0.04 1.64 1.00 2jjeA1 LEU 327 HD13 -1.03 -0.01 -0.13 -0.04 0.93 -0.28 2jjeA1 LEU 327 HD23 -0.31 0.02 -0.13 -0.04 0.89 0.43 2jjeA1 ASN 328 H 0.10 0.27 0.13 -0.55 8.53 8.49 2jjeA1 ASN 328 HA 0.29 0.06 0.43 -0.75 4.76 4.79 2jjeA1 ASN 328 HB2 0.08 0.16 -0.45 -0.04 2.88 2.63 2jjeA1 ASN 328 HB3 0.05 -0.03 -0.21 -0.04 2.79 2.57 2jjeA1 ASN 328 HD21 0.01 0.01 -0.13 -0.04 7.03 6.89 2jjeA1 ASN 328 HD22 0.01 -0.05 -0.18 -0.04 7.74 7.48 2jjeA1 SER 329 H 0.11 0.37 0.22 -0.55 8.46 8.61 2jjeA1 SER 329 HA 0.02 0.17 0.23 -0.75 4.49 4.17 2jjeA1 SER 329 HB2 0.06 -0.05 0.22 -0.04 3.95 4.14 2jjeA1 SER 329 HB3 0.10 0.18 0.19 -0.04 3.93 4.37 2jjeA1 SER 330 H -0.13 0.17 0.14 -0.55 8.46 8.10 2jjeA1 SER 330 HA -0.16 0.15 0.45 -0.75 4.49 4.18 2jjeA1 SER 330 HB2 -0.73 -0.07 0.17 -0.04 3.95 3.27 2jjeA1 SER 330 HB3 -0.62 0.07 0.06 -0.04 3.93 3.40 2jjeA1 TRP 331 H 0.05 -0.02 -0.06 -0.55 7.97 7.39 2jjeA1 TRP 331 HA -0.01 0.17 0.65 -0.75 4.62 4.68 2jjeA1 TRP 331 HB2 -0.01 -0.16 0.06 -0.04 3.23 3.08 2jjeA1 TRP 331 HB3 -0.01 0.23 -0.03 -0.04 3.23 3.37 2jjeA1 TRP 331 HD1 -0.01 0.13 -0.22 -0.04 7.22 7.08 2jjeA1 TRP 331 HE1 -0.01 0.11 -0.02 -0.04 10.20 10.23 2jjeA1 TRP 331 HE3 -0.00 -0.10 0.03 -0.04 7.59 7.47 2jjeA1 TRP 331 HZ2 -0.01 0.05 0.01 -0.04 7.44 7.44 2jjeA1 TRP 331 HZ3 -0.01 -0.00 0.02 -0.04 7.13 7.10 2jjeA1 TRP 331 HH2 -0.01 0.03 0.01 -0.04 7.19 7.19 2jjeA1 GLY 332 H 0.13 -0.03 -0.15 -0.55 8.43 7.84 2jjeA1 GLY 332 HA2 -0.00 0.11 0.28 -0.51 4.01 3.89 2jjeA1 GLY 332 HA3 0.07 0.09 0.40 -0.51 4.01 4.06 2jjeA1 GLY 333 H 0.13 -0.15 -0.15 -0.55 8.43 7.72 2jjeA1 GLY 333 HA2 0.05 -0.11 0.05 -0.51 4.01 3.49 2jjeA1 GLY 333 HA3 0.02 0.22 0.38 -0.51 4.01 4.12 2jjeA1 ASN 334 H -0.07 0.11 0.07 -0.55 8.53 8.10 2jjeA1 ASN 334 HA -0.18 0.22 0.66 -0.75 4.76 4.71 2jjeA1 ASN 334 HB2 -0.15 0.01 0.10 -0.04 2.88 2.80 2jjeA1 ASN 334 HB3 -0.13 -0.07 0.17 -0.04 2.79 2.72 2jjeA1 ASN 334 HD21 -0.27 0.11 0.02 -0.04 7.03 6.85 2jjeA1 ASN 334 HD22 -0.27 -0.02 0.03 -0.04 7.74 7.43 2jjeA1 LEU 335 H -0.13 0.32 0.19 -0.55 8.37 8.22 2jjeA1 LEU 335 HA -0.13 0.05 0.35 -0.75 4.35 3.86 2jjeA1 LEU 335 HB2 -0.05 0.10 0.14 -0.04 1.64 1.79 2jjeA1 LEU 335 HB3 -0.08 0.15 0.15 -0.04 1.64 1.82 2jjeA1 LEU 335 HG -0.05 -0.03 -0.10 -0.04 1.64 1.41 2jjeA1 LEU 335 HD13 -0.02 -0.04 -0.04 -0.04 0.93 0.79 2jjeA1 LEU 335 HD23 -0.01 0.03 0.01 -0.04 0.89 0.87 2jjeA1 THR 336 H -0.13 0.17 -0.14 -0.55 8.28 7.64 2jjeA1 THR 336 HA -0.08 0.09 0.45 -0.75 4.39 4.09 2jjeA1 THR 336 HB -0.11 -0.06 0.02 -0.04 4.32 4.13 2jjeA1 THR 336 HG23 -0.08 0.02 -0.06 -0.04 1.22 1.06 2jjeA1 ASP 337 H -0.13 0.09 -0.27 -0.55 8.40 7.54 2jjeA1 ASP 337 HA -0.07 0.06 0.43 -0.75 4.63 4.30 2jjeA1 ASP 337 HB2 -0.13 0.10 0.10 -0.04 2.71 2.73 2jjeA1 ASP 337 HB3 -0.09 -0.04 -0.23 -0.04 2.70 2.29 2jjeA1 MET 338 H -0.28 0.44 -0.14 -0.55 8.47 7.94 2jjeA1 MET 338 HA -1.07 0.05 0.46 -0.75 4.52 3.20 2jjeA1 MET 338 HB2 -0.29 0.11 0.12 -0.04 2.15 2.05 2jjeA1 MET 338 HB3 -0.57 -0.01 -0.02 -0.04 2.03 1.39 2jjeA1 MET 338 HG2 -1.32 -0.00 -0.03 -0.04 2.63 1.24 2jjeA1 MET 338 HG3 -0.47 0.04 -0.08 -0.04 2.56 2.01 2jjeA1 MET 338 HE3 -0.18 -0.01 -0.09 -0.04 2.10 1.79 2jjeA1 VAL 339 H -0.10 0.57 -0.08 -0.55 8.24 8.08 2jjeA1 VAL 339 HA 0.09 0.03 0.49 -0.75 4.13 3.99 2jjeA1 VAL 339 HB -0.01 0.10 0.14 -0.04 2.12 2.31 2jjeA1 VAL 339 HG13 0.12 -0.01 -0.19 -0.04 0.97 0.85 2jjeA1 VAL 339 HG23 -0.01 0.04 0.01 -0.04 0.95 0.95 2jjeA1 ARG 340 H 0.04 0.55 -0.10 -0.55 8.46 8.39 2jjeA1 ARG 340 HA 0.33 0.01 0.48 -0.75 4.34 4.41 2jjeA1 ARG 340 HB2 0.10 0.06 0.12 -0.04 1.90 2.13 2jjeA1 ARG 340 HB3 0.04 0.07 0.12 -0.04 1.80 1.99 2jjeA1 ARG 340 HG2 0.07 -0.02 -0.10 -0.04 1.67 1.58 2jjeA1 ARG 340 HG3 0.18 -0.04 0.04 -0.04 1.67 1.82 2jjeA1 ARG 340 HD2 0.06 -0.03 -0.02 -0.04 3.22 3.20 2jjeA1 ARG 340 HD3 0.07 0.01 -0.02 -0.04 3.22 3.23 2jjeA1 ALA 341 H -0.00 0.69 -0.05 -0.55 8.40 8.48 2jjeA1 ALA 341 HA 0.08 -0.01 0.48 -0.75 4.34 4.13 2jjeA1 ALA 341 HB3 0.13 0.02 0.16 -0.04 1.41 1.67 2jjeA1 ARG 342 H 0.19 0.65 -0.11 -0.55 8.46 8.64 2jjeA1 ARG 342 HA 0.20 0.01 0.43 -0.75 4.34 4.24 2jjeA1 ARG 342 HB2 0.28 -0.03 0.09 -0.04 1.90 2.20 2jjeA1 ARG 342 HB3 0.17 0.13 0.17 -0.04 1.80 2.23 2jjeA1 ARG 342 HG2 0.06 -0.00 -0.48 -0.04 1.67 1.21 2jjeA1 ARG 342 HG3 0.08 -0.01 -0.06 -0.04 1.67 1.64 2jjeA1 ARG 342 HD2 0.07 -0.02 -0.10 -0.04 3.22 3.12 2jjeA1 ARG 342 HD3 0.10 -0.07 -0.25 -0.04 3.22 2.97 2jjeA1 ARG 343 H 0.03 0.45 -0.18 -0.55 8.46 8.20 2jjeA1 ARG 343 HA -0.13 0.01 0.43 -0.75 4.34 3.88 2jjeA1 ARG 343 HB2 -0.51 0.04 0.14 -0.04 1.90 1.52 2jjeA1 ARG 343 HB3 -0.52 0.11 0.11 -0.04 1.80 1.47 2jjeA1 ARG 343 HG2 -1.31 0.00 -0.01 -0.04 1.67 0.31 2jjeA1 ARG 343 HG3 -0.41 -0.05 -0.12 -0.04 1.67 1.04 2jjeA1 ARG 343 HD2 -0.20 -0.02 0.05 -0.04 3.22 3.01 2jjeA1 ARG 343 HD3 -0.35 -0.04 0.04 -0.04 3.22 2.83 2jjeA1 ILE 344 H -0.05 0.60 -0.05 -0.55 8.25 8.20 2jjeA1 ILE 344 HA -0.09 -0.04 0.49 -0.75 4.18 3.78 2jjeA1 ILE 344 HB 0.01 0.13 0.20 -0.04 1.89 2.20 2jjeA1 ILE 344 HG12 -0.02 -0.11 0.05 -0.04 1.49 1.36 2jjeA1 ILE 344 HG13 -0.04 0.07 0.07 -0.04 1.21 1.27 2jjeA1 ILE 344 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.76 2jjeA1 ILE 344 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.78 2jjeA1 LEU 345 H -0.00 0.78 -0.07 -0.55 8.37 8.53 2jjeA1 LEU 345 HA -0.10 -0.03 0.42 -0.75 4.35 3.88 2jjeA1 LEU 345 HB2 -0.00 0.15 0.12 -0.04 1.64 1.87 2jjeA1 LEU 345 HB3 -0.08 -0.04 -0.01 -0.04 1.64 1.47 2jjeA1 LEU 345 HG 0.07 0.19 0.05 -0.04 1.64 1.91 2jjeA1 LEU 345 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 2jjeA1 LEU 345 HD23 -0.10 -0.03 -0.03 -0.04 0.89 0.69 2jjeA1 GLU 346 H -0.06 0.49 -0.21 -0.55 8.60 8.27 2jjeA1 GLU 346 HA -0.08 0.02 0.50 -0.75 4.29 3.98 2jjeA1 GLU 346 HB2 -0.08 0.14 0.18 -0.04 2.09 2.28 2jjeA1 GLU 346 HB3 -0.07 -0.06 0.02 -0.04 1.99 1.84 2jjeA1 GLU 346 HG2 -0.04 -0.04 0.04 -0.04 2.34 2.25 2jjeA1 GLU 346 HG3 -0.03 0.17 0.06 -0.04 2.34 2.50 2jjeA1 VAL 347 H -0.11 0.50 -0.15 -0.55 8.24 7.94 2jjeA1 VAL 347 HA -0.10 0.02 0.50 -0.75 4.13 3.80 2jjeA1 VAL 347 HB -0.10 0.16 0.19 -0.04 2.12 2.33 2jjeA1 VAL 347 HG13 -0.08 -0.03 -0.10 -0.04 0.97 0.72 2jjeA1 VAL 347 HG23 -0.11 0.05 0.01 -0.04 0.95 0.86 2jjeA1 ILE 348 H -0.14 0.63 -0.03 -0.55 8.25 8.16 2jjeA1 ILE 348 HA -0.21 -0.05 0.36 -0.75 4.18 3.53 2jjeA1 ILE 348 HB -0.25 0.16 0.16 -0.04 1.89 1.92 2jjeA1 ILE 348 HG12 -0.15 -0.06 -0.03 -0.04 1.49 1.21 2jjeA1 ILE 348 HG13 -0.12 0.07 0.02 -0.04 1.21 1.14 2jjeA1 ILE 348 HG23 -0.76 -0.03 -0.18 -0.04 0.93 -0.08 2jjeA1 ILE 348 HD13 -0.06 -0.01 -0.10 -0.04 0.88 0.67 2jjeA1 GLU 349 H -0.21 0.55 -0.20 -0.55 8.60 8.20 2jjeA1 GLU 349 HA -0.27 -0.00 0.50 -0.75 4.29 3.76 2jjeA1 GLU 349 HB2 -0.18 0.03 0.13 -0.04 2.09 2.03 2jjeA1 GLU 349 HB3 -0.13 0.08 0.19 -0.04 1.99 2.09 2jjeA1 GLU 349 HG2 -0.10 0.00 -0.21 -0.04 2.34 2.00 2jjeA1 GLU 349 HG3 -0.11 -0.02 0.04 -0.04 2.34 2.21 2jjeA1 ALA 350 H -0.12 0.57 -0.04 -0.55 8.40 8.27 2jjeA1 ALA 350 HA -0.08 0.04 0.45 -0.75 4.34 3.99 2jjeA1 ALA 350 HB3 -0.07 -0.01 0.13 -0.04 1.41 1.41 2jjeA1 GLU 351 H -0.12 0.49 -0.19 -0.55 8.60 8.24 2jjeA1 GLU 351 HA -0.06 0.17 0.77 -0.75 4.29 4.41 2jjeA1 GLU 351 HB2 -0.09 0.07 0.02 -0.04 2.09 2.05 2jjeA1 GLU 351 HB3 -0.07 -0.04 0.10 -0.04 1.99 1.94 2jjeA1 GLU 351 HG2 -0.06 0.03 -0.09 -0.04 2.34 2.18 2jjeA1 GLU 351 HG3 -0.07 0.01 -0.04 -0.04 2.34 2.20 2jjeA1 GLY 352 H -0.13 0.27 -0.36 -0.55 8.43 7.67 2jjeA1 GLY 352 HA2 -0.14 0.04 0.37 -0.51 4.01 3.78 2jjeA1 GLY 352 HA3 -0.07 0.04 0.42 -0.51 4.01 3.89 2jjeA1 LEU 353 H -0.23 0.59 0.11 -0.55 8.37 8.29 2jjeA1 LEU 353 HA -0.07 0.13 0.29 -0.75 4.35 3.95 2jjeA1 LEU 353 HB2 -0.19 -0.03 0.07 -0.04 1.64 1.45 2jjeA1 LEU 353 HB3 -0.07 0.03 -0.02 -0.04 1.64 1.54 2jjeA1 LEU 353 HG -0.12 0.03 -0.14 -0.04 1.64 1.36 2jjeA1 LEU 353 HD13 -0.09 -0.02 -0.16 -0.04 0.93 0.62 2jjeA1 LEU 353 HD23 -0.08 0.04 -0.15 -0.04 0.89 0.65 2jjeA1 PHE 354 H -0.24 0.14 -0.14 -0.55 8.34 7.54 2jjeA1 PHE 354 HA -0.08 0.13 0.45 -0.75 4.62 4.36 2jjeA1 PHE 354 HB2 -0.08 -0.03 0.04 -0.04 3.15 3.04 2jjeA1 PHE 354 HB3 -0.08 0.24 -0.12 -0.04 3.06 3.06 2jjeA1 PHE 354 HD2 -0.12 0.06 -0.09 -0.04 7.28 7.08 2jjeA1 PHE 354 HE2 -0.21 0.14 -0.16 -0.04 7.38 7.10 2jjeA1 PHE 354 HZ -0.33 0.04 -0.08 -0.04 7.32 6.91 2jjeA1 GLU 355 H 0.07 0.16 -0.19 -0.55 8.60 8.08 2jjeA1 GLU 355 HA 0.05 0.07 0.49 -0.75 4.29 4.15 2jjeA1 GLU 355 HB2 0.03 -0.03 0.12 -0.04 2.09 2.18 2jjeA1 GLU 355 HB3 0.01 0.20 0.15 -0.04 1.99 2.31 2jjeA1 GLU 355 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 2jjeA1 GLU 355 HG3 0.02 -0.00 -0.06 -0.04 2.34 2.26 2jjeA1 ARG 356 H 0.02 0.35 -0.13 -0.55 8.46 8.15 2jjeA1 ARG 356 HA 0.11 -0.02 0.51 -0.75 4.34 4.19 2jjeA1 ARG 356 HB2 -0.02 0.10 0.12 -0.04 1.90 2.07 2jjeA1 ARG 356 HB3 -0.04 0.17 0.12 -0.04 1.80 2.01 2jjeA1 ARG 356 HG2 -0.26 0.04 0.02 -0.04 1.67 1.43 2jjeA1 ARG 356 HG3 0.05 -0.09 0.09 -0.04 1.67 1.67 2jjeA1 ARG 356 HD2 -0.06 0.03 -0.01 -0.04 3.22 3.14 2jjeA1 ARG 356 HD3 -0.12 0.06 -0.00 -0.04 3.22 3.12 2jjeA1 ALA 357 H 0.05 0.47 -0.23 -0.55 8.40 8.14 2jjeA1 ALA 357 HA 0.05 0.05 0.52 -0.75 4.34 4.20 2jjeA1 ALA 357 HB3 0.04 0.03 0.15 -0.04 1.41 1.59 2jjeA1 VAL 358 H 0.05 0.41 -0.12 -0.55 8.24 8.04 2jjeA1 VAL 358 HA 0.03 0.01 0.48 -0.75 4.13 3.90 2jjeA1 VAL 358 HB 0.04 0.12 0.22 -0.04 2.12 2.46 2jjeA1 VAL 358 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 2jjeA1 VAL 358 HG23 0.02 0.06 0.13 -0.04 0.95 1.12 2jjeA1 GLN 359 H 0.07 0.49 -0.08 -0.55 8.47 8.41 2jjeA1 GLN 359 HA 0.02 0.03 0.36 -0.75 4.36 4.03 2jjeA1 GLN 359 HB2 0.08 0.09 0.17 -0.04 2.15 2.44 2jjeA1 GLN 359 HB3 -0.04 -0.05 0.03 -0.04 2.02 1.91 2jjeA1 GLN 359 HG2 0.04 0.19 0.10 -0.04 2.40 2.68 2jjeA1 GLN 359 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 2jjeA1 GLN 359 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.91 2jjeA1 GLN 359 HE22 0.02 0.05 0.02 -0.04 7.69 7.73 2jjeA1 HIS 360 H 0.24 0.65 -0.01 -0.55 8.41 8.75 2jjeA1 HIS 360 HA 0.04 -0.03 0.52 -0.75 4.63 4.40 2jjeA1 HIS 360 HB2 0.01 0.19 0.09 -0.04 3.26 3.51 2jjeA1 HIS 360 HB3 0.01 -0.07 -0.05 -0.04 3.20 3.05 2jjeA1 HIS 360 HD2 -0.08 -0.12 -0.27 -0.04 6.97 6.45 2jjeA1 HIS 360 HE1 -0.05 -0.04 0.04 -0.04 7.75 7.66 2jjeA1 GLY 361 H 0.11 0.53 -0.34 -0.55 8.43 8.19 2jjeA1 GLY 361 HA2 0.07 0.03 0.30 -0.51 4.01 3.90 2jjeA1 GLY 361 HA3 0.06 0.07 0.01 -0.51 4.01 3.64 2jjeA1 LYS 362 H 0.05 0.51 -0.20 -0.55 8.42 8.22 2jjeA1 LYS 362 HA 0.01 0.02 0.45 -0.75 4.32 4.04 2jjeA1 LYS 362 HB2 0.03 0.18 0.19 -0.04 1.87 2.23 2jjeA1 LYS 362 HB3 0.02 -0.07 -0.02 -0.04 1.79 1.68 2jjeA1 LYS 362 HG2 0.01 -0.05 0.05 -0.04 1.46 1.42 2jjeA1 LYS 362 HG3 0.02 0.08 0.07 -0.04 1.46 1.60 2jjeA1 LYS 362 HD2 0.02 0.01 -0.02 -0.04 1.69 1.65 2jjeA1 LYS 362 HD3 0.01 -0.05 0.00 -0.04 1.68 1.60 2jjeA1 LYS 362 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 2jjeA1 LYS 362 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 2jjeA1 TYR 363 H 0.13 0.35 -0.29 -0.55 8.29 7.93 2jjeA1 TYR 363 HA -0.05 0.01 0.48 -0.75 4.56 4.25 2jjeA1 TYR 363 HB2 -0.11 0.04 0.13 -0.04 3.06 3.09 2jjeA1 TYR 363 HB3 -0.05 0.16 0.18 -0.04 2.98 3.22 2jjeA1 TYR 363 HD2 -0.05 0.04 -0.08 -0.04 7.15 7.02 2jjeA1 TYR 363 HE2 -0.03 0.00 -0.03 -0.04 6.85 6.75 2jjeA1 LEU 364 H 0.13 0.66 -0.06 -0.55 8.37 8.55 2jjeA1 LEU 364 HA -0.04 -0.04 0.35 -0.75 4.35 3.85 2jjeA1 LEU 364 HB2 0.04 -0.04 0.08 -0.04 1.64 1.68 2jjeA1 LEU 364 HB3 0.01 0.16 0.14 -0.04 1.64 1.91 2jjeA1 LEU 364 HG -0.16 0.04 -0.24 -0.04 1.64 1.24 2jjeA1 LEU 364 HD13 -0.42 -0.04 -0.03 -0.04 0.93 0.40 2jjeA1 LEU 364 HD23 -0.06 0.00 -0.02 -0.04 0.89 0.77 2jjeA1 ARG 365 H -0.03 0.65 -0.20 -0.55 8.46 8.33 2jjeA1 ARG 365 HA -0.06 0.02 0.34 -0.75 4.34 3.89 2jjeA1 ARG 365 HB2 -0.02 0.09 -0.02 -0.04 1.90 1.91 2jjeA1 ARG 365 HB3 -0.03 0.06 0.08 -0.04 1.80 1.88 2jjeA1 ARG 365 HG2 -0.02 -0.01 -0.09 -0.04 1.67 1.50 2jjeA1 ARG 365 HG3 -0.04 -0.05 -0.29 -0.04 1.67 1.25 2jjeA1 ARG 365 HD2 -0.02 0.02 -0.18 -0.04 3.22 2.99 2jjeA1 ARG 365 HD3 -0.03 0.02 -0.18 -0.04 3.22 2.98 2jjeA1 ALA 366 H -0.09 0.55 -0.21 -0.55 8.40 8.10 2jjeA1 ALA 366 HA -0.09 -0.01 0.45 -0.75 4.34 3.93 2jjeA1 ALA 366 HB3 -0.15 0.04 0.13 -0.04 1.41 1.38 2jjeA1 ARG 367 H -0.23 0.52 -0.18 -0.55 8.46 8.02 2jjeA1 ARG 367 HA -0.16 -0.02 0.45 -0.75 4.34 3.86 2jjeA1 ARG 367 HB2 -0.17 0.19 0.09 -0.04 1.90 1.97 2jjeA1 ARG 367 HB3 -0.12 -0.07 0.01 -0.04 1.80 1.58 2jjeA1 ARG 367 HG2 -0.54 0.26 0.01 -0.04 1.67 1.37 2jjeA1 ARG 367 HG3 -0.19 -0.07 -0.06 -0.04 1.67 1.30 2jjeA1 ARG 367 HD2 -0.18 -0.03 -0.02 -0.04 3.22 2.95 2jjeA1 ARG 367 HD3 -0.22 -0.03 -0.01 -0.04 3.22 2.92 2jjeA1 LEU 368 H -0.12 0.49 -0.20 -0.55 8.37 8.00 2jjeA1 LEU 368 HA -0.13 0.02 0.51 -0.75 4.35 4.00 2jjeA1 LEU 368 HB2 -0.06 0.13 0.10 -0.04 1.64 1.77 2jjeA1 LEU 368 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.57 2jjeA1 LEU 368 HG -0.19 0.18 -0.03 -0.04 1.64 1.56 2jjeA1 LEU 368 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.76 2jjeA1 LEU 368 HD23 -0.11 -0.02 -0.11 -0.04 0.89 0.61 2jjeA1 ASP 369 H -0.07 0.52 -0.14 -0.55 8.40 8.16 2jjeA1 ASP 369 HA -0.04 0.06 0.60 -0.75 4.63 4.49 2jjeA1 ASP 369 HB2 -0.06 0.18 0.20 -0.04 2.71 2.99 2jjeA1 ASP 369 HB3 -0.04 -0.07 -0.00 -0.04 2.70 2.54 2jjeA1 GLU 370 H -0.07 0.53 -0.06 -0.55 8.60 8.45 2jjeA1 GLU 370 HA -0.04 0.00 0.52 -0.75 4.29 4.02 2jjeA1 GLU 370 HB2 -0.07 0.15 0.18 -0.04 2.09 2.30 2jjeA1 GLU 370 HB3 -0.04 -0.04 0.00 -0.04 1.99 1.86 2jjeA1 GLU 370 HG2 -0.05 -0.05 0.04 -0.04 2.34 2.24 2jjeA1 GLU 370 HG3 -0.07 0.10 0.07 -0.04 2.34 2.39 2jjeA1 LEU 371 H -0.06 0.48 -0.21 -0.55 8.37 8.03 2jjeA1 LEU 371 HA 0.10 0.00 0.46 -0.75 4.35 4.16 2jjeA1 LEU 371 HB2 -0.15 0.11 0.18 -0.04 1.64 1.73 2jjeA1 LEU 371 HB3 -0.19 -0.01 -0.09 -0.04 1.64 1.32 2jjeA1 LEU 371 HG -0.06 0.05 0.02 -0.04 1.64 1.61 2jjeA1 LEU 371 HD13 -0.24 -0.01 -0.05 -0.04 0.93 0.59 2jjeA1 LEU 371 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 2jjeA1 ALA 372 H -0.05 0.40 -0.29 -0.55 8.40 7.91 2jjeA1 ALA 372 HA -0.01 0.14 0.46 -0.75 4.34 4.18 2jjeA1 ALA 372 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 2jjeA1 ALA 373 H -0.03 0.41 -0.19 -0.55 8.40 8.05 2jjeA1 ALA 373 HA -0.03 0.01 0.45 -0.75 4.34 4.02 2jjeA1 ALA 373 HB3 -0.04 0.00 0.12 -0.04 1.41 1.45 2jjeA1 ASP 374 H -0.04 0.47 -0.14 -0.55 8.40 8.14 2jjeA1 ASP 374 HA -0.21 0.03 0.52 -0.75 4.63 4.21 2jjeA1 ASP 374 HB2 -0.08 0.07 0.11 -0.04 2.71 2.76 2jjeA1 ASP 374 HB3 -0.57 -0.06 0.06 -0.04 2.70 2.09 2jjeA1 PHE 375 H 0.07 0.40 -0.37 -0.55 8.34 7.89 2jjeA1 PHE 375 HA -0.02 0.14 0.86 -0.75 4.62 4.84 2jjeA1 PHE 375 HB2 -0.07 0.14 0.19 -0.04 3.15 3.37 2jjeA1 PHE 375 HB3 -0.03 -0.16 0.17 -0.04 3.06 3.00 2jjeA1 PHE 375 HD2 -0.04 0.05 -0.01 -0.04 7.28 7.24 2jjeA1 PHE 375 HE2 -0.02 -0.04 -0.03 -0.04 7.38 7.25 2jjeA1 PHE 375 HZ -0.01 0.03 0.02 -0.04 7.32 7.31 2jjeA1 PRO 376 HA 0.03 0.26 0.28 -0.51 4.44 4.50 2jjeA1 PRO 376 HB2 0.01 -0.06 0.00 -0.04 2.28 2.18 2jjeA1 PRO 376 HB3 -0.01 0.09 0.14 -0.04 2.02 2.20 2jjeA1 PRO 376 HG2 -0.00 -0.08 0.05 -0.04 2.03 1.95 2jjeA1 PRO 376 HG3 -0.03 0.04 0.06 -0.04 2.03 2.06 2jjeA1 PRO 376 HD2 -0.04 0.07 -0.03 -0.04 3.68 3.64 2jjeA1 PRO 376 HD3 -0.06 0.35 -0.32 -0.04 3.65 3.58 2jjeA1 ALA 377 H 0.05 0.09 -0.20 -0.55 8.40 7.80 2jjeA1 ALA 377 HA 0.04 0.17 0.74 -0.75 4.34 4.54 2jjeA1 ALA 377 HB3 0.04 -0.01 0.06 -0.04 1.41 1.45 2jjeA1 VAL 378 H 0.08 0.46 -0.22 -0.55 8.24 8.01 2jjeA1 VAL 378 HA 0.06 0.12 0.90 -0.75 4.13 4.45 2jjeA1 VAL 378 HB 0.10 0.06 0.08 -0.04 2.12 2.32 2jjeA1 VAL 378 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.86 2jjeA1 VAL 378 HG23 0.09 -0.03 -0.17 -0.04 0.95 0.80 2jjeA1 VAL 379 H 0.06 0.58 0.20 -0.55 8.24 8.53 2jjeA1 VAL 379 HA 0.01 0.16 0.75 -0.75 4.13 4.30 2jjeA1 VAL 379 HB -0.06 0.07 0.00 -0.04 2.12 2.09 2jjeA1 VAL 379 HG13 -0.51 -0.03 -0.18 -0.04 0.97 0.21 2jjeA1 VAL 379 HG23 -0.32 -0.03 -0.07 -0.04 0.95 0.49 2jjeA1 LEU 380 H 0.17 0.83 0.27 -0.55 8.37 9.10 2jjeA1 LEU 380 HA 0.06 0.13 0.73 -0.75 4.35 4.52 2jjeA1 LEU 380 HB2 0.10 -0.03 -0.17 -0.04 1.64 1.51 2jjeA1 LEU 380 HB3 0.07 -0.06 -0.08 -0.04 1.64 1.52 2jjeA1 LEU 380 HG 0.08 0.13 -0.45 -0.04 1.64 1.36 2jjeA1 LEU 380 HD13 0.05 -0.01 -0.30 -0.04 0.93 0.63 2jjeA1 LEU 380 HD23 0.05 0.02 -0.24 -0.04 0.89 0.67 2jjeA1 ASP 381 H 0.05 0.13 0.15 -0.55 8.40 8.18 2jjeA1 ASP 381 HA 0.04 0.00 0.34 -0.75 4.63 4.26 2jjeA1 ASP 381 HB2 0.06 -0.04 -0.07 -0.04 2.71 2.61 2jjeA1 ASP 381 HB3 0.08 0.07 -0.23 -0.04 2.70 2.57 2jjeA1 PRO 382 HA 0.14 0.23 0.70 -0.51 4.44 5.01 2jjeA1 PRO 382 HB2 0.00 -0.03 -0.14 -0.04 2.28 2.08 2jjeA1 PRO 382 HB3 0.02 0.08 -0.06 -0.04 2.02 2.01 2jjeA1 PRO 382 HG2 -0.00 -0.04 0.07 -0.04 2.03 2.02 2jjeA1 PRO 382 HG3 -0.01 0.06 0.02 -0.04 2.03 2.06 2jjeA1 PRO 382 HD2 0.02 -0.05 0.16 -0.04 3.68 3.77 2jjeA1 PRO 382 HD3 0.03 0.19 -0.22 -0.04 3.65 3.61 2jjeA1 ARG 383 H 0.07 0.61 0.47 -0.55 8.46 9.06 2jjeA1 ARG 383 HA -0.08 0.06 0.74 -0.75 4.34 4.31 2jjeA1 ARG 383 HB2 -0.32 -0.13 0.07 -0.04 1.90 1.48 2jjeA1 ARG 383 HB3 -0.06 0.06 -0.28 -0.04 1.80 1.48 2jjeA1 ARG 383 HG2 0.06 0.12 0.05 -0.04 1.67 1.86 2jjeA1 ARG 383 HG3 0.06 -0.07 -0.15 -0.04 1.67 1.46 2jjeA1 ARG 383 HD2 0.03 -0.11 0.01 -0.04 3.22 3.10 2jjeA1 ARG 383 HD3 0.03 0.08 -0.05 -0.04 3.22 3.24 2jjeA1 GLY 384 H -0.26 0.20 0.20 -0.55 8.43 8.02 2jjeA1 GLY 384 HA2 0.15 0.23 0.49 -0.51 4.01 4.37 2jjeA1 GLY 384 HA3 0.04 0.07 0.47 -0.51 4.01 4.08 2jjeA1 ARG 385 H 0.18 0.57 0.11 -0.55 8.46 8.77 2jjeA1 ARG 385 HA 0.06 0.08 0.62 -0.75 4.34 4.35 2jjeA1 ARG 385 HB2 0.23 0.02 -0.04 -0.04 1.90 2.06 2jjeA1 ARG 385 HB3 0.14 -0.07 0.13 -0.04 1.80 1.97 2jjeA1 ARG 385 HG2 0.04 0.02 -0.05 -0.04 1.67 1.65 2jjeA1 ARG 385 HG3 0.06 0.02 0.09 -0.04 1.67 1.81 2jjeA1 ARG 385 HD2 0.16 0.01 -0.02 -0.04 3.22 3.32 2jjeA1 ARG 385 HD3 0.07 -0.10 -0.02 -0.04 3.22 3.12 2jjeA1 GLY 386 H 0.04 0.10 0.05 -0.55 8.43 8.08 2jjeA1 GLY 386 HA2 0.03 0.05 0.24 -0.51 4.01 3.83 2jjeA1 GLY 386 HA3 0.02 -0.01 0.37 -0.51 4.01 3.89 2jjeA1 LEU 387 H 0.03 0.58 0.34 -0.55 8.37 8.77 2jjeA1 LEU 387 HA 0.05 0.04 0.50 -0.75 4.35 4.19 2jjeA1 LEU 387 HB2 0.03 0.12 0.22 -0.04 1.64 1.96 2jjeA1 LEU 387 HB3 0.04 0.02 0.04 -0.04 1.64 1.71 2jjeA1 LEU 387 HG 0.04 0.01 -0.06 -0.04 1.64 1.58 2jjeA1 LEU 387 HD13 0.08 -0.02 -0.18 -0.04 0.93 0.76 2jjeA1 LEU 387 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2jjeA1 MET 388 H 0.06 0.38 -0.25 -0.55 8.47 8.11 2jjeA1 MET 388 HA 0.08 0.21 0.73 -0.75 4.52 4.79 2jjeA1 MET 388 HB2 0.04 -0.05 0.01 -0.04 2.15 2.11 2jjeA1 MET 388 HB3 0.08 0.01 0.20 -0.04 2.03 2.28 2jjeA1 MET 388 HG2 0.06 -0.01 -0.14 -0.04 2.63 2.50 2jjeA1 MET 388 HG3 0.04 0.07 -0.04 -0.04 2.56 2.59 2jjeA1 MET 388 HE3 -0.02 0.01 -0.21 -0.04 2.10 1.84 2jjeA1 CYS 389 H 0.15 0.47 0.25 -0.55 8.50 8.82 2jjeA1 CYS 389 HA 0.13 0.22 1.12 -0.75 4.58 5.29 2jjeA1 CYS 389 HB2 0.04 -0.05 -0.01 -0.04 2.97 2.91 2jjeA1 CYS 389 HB3 0.03 0.04 0.06 -0.04 2.97 3.06 2jjeA1 ALA 390 H 0.15 0.68 0.43 -0.55 8.40 9.11 2jjeA1 ALA 390 HA 0.25 0.11 0.80 -0.75 4.34 4.75 2jjeA1 ALA 390 HB3 0.06 0.01 -0.10 -0.04 1.41 1.35 2jjeA1 PHE 391 H -0.22 0.48 0.37 -0.55 8.34 8.43 2jjeA1 PHE 391 HA 0.05 0.28 0.25 -0.75 4.62 4.45 2jjeA1 PHE 391 HB2 0.05 0.13 0.03 -0.04 3.15 3.33 2jjeA1 PHE 391 HB3 0.07 -0.03 0.08 -0.04 3.06 3.14 2jjeA1 PHE 391 HD2 0.14 0.11 -0.21 -0.04 7.28 7.28 2jjeA1 PHE 391 HE2 0.23 -0.02 -0.14 -0.04 7.38 7.41 2jjeA1 PHE 391 HZ 0.06 -0.03 -0.10 -0.04 7.32 7.22 2jjeA1 SER 392 H 0.25 0.88 0.27 -0.55 8.46 9.31 2jjeA1 SER 392 HA -0.00 0.22 1.14 -0.75 4.49 5.10 2jjeA1 SER 392 HB2 0.08 -0.06 -0.08 -0.04 3.95 3.86 2jjeA1 SER 392 HB3 0.04 0.02 0.01 -0.04 3.93 3.97 2jjeA1 LEU 393 H 0.04 0.55 0.35 -0.55 8.37 8.76 2jjeA1 LEU 393 HA 0.12 0.47 0.98 -0.75 4.35 5.16 2jjeA1 LEU 393 HB2 0.04 -0.03 0.10 -0.04 1.64 1.71 2jjeA1 LEU 393 HB3 0.06 -0.12 0.12 -0.04 1.64 1.65 2jjeA1 LEU 393 HG 0.24 0.23 -0.11 -0.04 1.64 1.96 2jjeA1 LEU 393 HD13 0.05 -0.03 -0.17 -0.04 0.93 0.74 2jjeA1 LEU 393 HD23 0.10 -0.02 -0.16 -0.04 0.89 0.77 2jjeA1 PRO 394 HA 0.04 0.08 0.49 -0.51 4.44 4.53 2jjeA1 PRO 394 HB2 0.03 -0.11 0.11 -0.04 2.28 2.27 2jjeA1 PRO 394 HB3 0.03 0.02 0.13 -0.04 2.02 2.16 2jjeA1 PRO 394 HG2 0.04 -0.02 0.19 -0.04 2.03 2.20 2jjeA1 PRO 394 HG3 0.05 0.28 0.23 -0.04 2.03 2.55 2jjeA1 PRO 394 HD2 0.05 -0.03 0.28 -0.04 3.68 3.94 2jjeA1 PRO 394 HD3 0.07 0.52 0.38 -0.04 3.65 4.58 2jjeA1 THR 395 H 0.03 0.11 -0.04 -0.55 8.28 7.83 2jjeA1 THR 395 HA 0.02 0.29 0.90 -0.75 4.39 4.84 2jjeA1 THR 395 HB 0.01 -0.06 0.19 -0.04 4.32 4.41 2jjeA1 THR 395 HG23 0.02 0.05 -0.14 -0.04 1.22 1.11 2jjeA1 THR 396 H 0.01 0.17 0.19 -0.55 8.28 8.10 2jjeA1 THR 396 HA -0.01 0.26 0.75 -0.75 4.39 4.65 2jjeA1 THR 396 HB -0.01 0.30 0.29 -0.04 4.32 4.86 2jjeA1 THR 396 HG23 0.00 -0.02 0.11 -0.04 1.22 1.27 2jjeA1 ALA 397 H 0.00 0.07 -0.04 -0.55 8.40 7.88 2jjeA1 ALA 397 HA -0.00 0.11 0.48 -0.75 4.34 4.17 2jjeA1 ALA 397 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 2jjeA1 ASP 398 H 0.01 0.04 -0.21 -0.55 8.40 7.68 2jjeA1 ASP 398 HA 0.01 0.13 0.45 -0.75 4.63 4.47 2jjeA1 ASP 398 HB2 0.02 0.01 0.11 -0.04 2.71 2.82 2jjeA1 ASP 398 HB3 0.03 0.09 -0.00 -0.04 2.70 2.77 2jjeA1 ARG 399 H 0.00 0.32 -0.24 -0.55 8.46 7.98 2jjeA1 ARG 399 HA -0.01 0.05 0.33 -0.75 4.34 3.96 2jjeA1 ARG 399 HB2 -0.01 0.09 0.14 -0.04 1.90 2.07 2jjeA1 ARG 399 HB3 -0.03 0.11 0.15 -0.04 1.80 1.99 2jjeA1 ARG 399 HG2 -0.09 -0.02 -0.29 -0.04 1.67 1.23 2jjeA1 ARG 399 HG3 -0.06 -0.11 -0.52 -0.04 1.67 0.93 2jjeA1 ARG 399 HD2 -0.07 -0.11 -0.39 -0.04 3.22 2.60 2jjeA1 ARG 399 HD3 -0.10 0.15 -0.12 -0.04 3.22 3.11 2jjeA1 ASP 400 H -0.02 0.65 -0.06 -0.55 8.40 8.42 2jjeA1 ASP 400 HA -0.04 0.02 0.43 -0.75 4.63 4.29 2jjeA1 ASP 400 HB2 -0.02 0.05 0.17 -0.04 2.71 2.87 2jjeA1 ASP 400 HB3 -0.03 -0.06 0.03 -0.04 2.70 2.61 2jjeA1 GLU 401 H -0.00 0.54 -0.23 -0.55 8.60 8.36 2jjeA1 GLU 401 HA 0.01 -0.01 0.52 -0.75 4.29 4.05 2jjeA1 GLU 401 HB2 0.01 0.04 0.14 -0.04 2.09 2.23 2jjeA1 GLU 401 HB3 0.01 0.10 0.16 -0.04 1.99 2.21 2jjeA1 GLU 401 HG2 0.01 0.06 0.00 -0.04 2.34 2.38 2jjeA1 GLU 401 HG3 0.02 -0.00 -0.13 -0.04 2.34 2.18 2jjeA1 LEU 402 H 0.01 0.70 -0.05 -0.55 8.37 8.48 2jjeA1 LEU 402 HA 0.02 0.02 0.40 -0.75 4.35 4.04 2jjeA1 LEU 402 HB2 0.04 0.03 0.06 -0.04 1.64 1.73 2jjeA1 LEU 402 HB3 0.01 0.12 0.11 -0.04 1.64 1.84 2jjeA1 LEU 402 HG 0.04 -0.04 -0.28 -0.04 1.64 1.32 2jjeA1 LEU 402 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.90 2jjeA1 LEU 402 HD23 0.19 0.00 -0.10 -0.04 0.89 0.94 2jjeA1 ILE 403 H -0.01 0.47 -0.28 -0.55 8.25 7.88 2jjeA1 ILE 403 HA 0.01 0.02 0.40 -0.75 4.18 3.85 2jjeA1 ILE 403 HB -0.04 0.10 0.11 -0.04 1.89 2.02 2jjeA1 ILE 403 HG12 -0.09 -0.06 -0.12 -0.04 1.49 1.18 2jjeA1 ILE 403 HG13 -0.07 0.18 -0.01 -0.04 1.21 1.27 2jjeA1 ILE 403 HG23 -0.05 -0.02 -0.07 -0.04 0.93 0.75 2jjeA1 ILE 403 HD13 -0.10 -0.01 -0.15 -0.04 0.88 0.59 2jjeA1 ARG 404 H 0.01 0.49 -0.10 -0.55 8.46 8.31 2jjeA1 ARG 404 HA 0.09 -0.02 0.57 -0.75 4.34 4.22 2jjeA1 ARG 404 HB2 0.03 0.16 0.22 -0.04 1.90 2.26 2jjeA1 ARG 404 HB3 0.05 -0.06 0.04 -0.04 1.80 1.79 2jjeA1 ARG 404 HG2 -0.03 -0.08 0.07 -0.04 1.67 1.59 2jjeA1 ARG 404 HG3 -0.02 0.20 0.11 -0.04 1.67 1.92 2jjeA1 ARG 404 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 2jjeA1 ARG 404 HD3 -0.03 -0.05 0.00 -0.04 3.22 3.11 2jjeA1 GLN 405 H 0.05 0.63 -0.14 -0.55 8.47 8.46 2jjeA1 GLN 405 HA 0.06 -0.01 0.40 -0.75 4.36 4.05 2jjeA1 GLN 405 HB2 0.03 0.11 0.14 -0.04 2.15 2.40 2jjeA1 GLN 405 HB3 0.03 -0.04 0.04 -0.04 2.02 2.00 2jjeA1 GLN 405 HG2 0.03 0.15 0.00 -0.04 2.40 2.54 2jjeA1 GLN 405 HG3 0.02 0.03 -0.03 -0.04 2.39 2.37 2jjeA1 GLN 405 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.88 2jjeA1 GLN 405 HE22 0.03 0.01 -0.05 -0.04 7.69 7.64 2jjeA1 LEU 406 H 0.08 0.54 -0.15 -0.55 8.37 8.29 2jjeA1 LEU 406 HA 0.05 0.04 0.49 -0.75 4.35 4.17 2jjeA1 LEU 406 HB2 0.06 0.12 0.17 -0.04 1.64 1.94 2jjeA1 LEU 406 HB3 0.08 0.12 -0.04 -0.04 1.64 1.76 2jjeA1 LEU 406 HG 0.06 -0.07 -0.09 -0.04 1.64 1.49 2jjeA1 LEU 406 HD13 0.06 -0.02 -0.21 -0.04 0.93 0.72 2jjeA1 LEU 406 HD23 0.03 0.01 -0.15 -0.04 0.89 0.74 2jjeA1 TRP 407 H 0.27 0.51 -0.15 -0.55 7.97 8.06 2jjeA1 TRP 407 HA 0.08 0.00 0.47 -0.75 4.62 4.41 2jjeA1 TRP 407 HB2 -0.01 0.05 0.17 -0.04 3.23 3.40 2jjeA1 TRP 407 HB3 0.01 0.17 0.23 -0.04 3.23 3.60 2jjeA1 TRP 407 HD1 0.03 0.06 -0.12 -0.04 7.22 7.16 2jjeA1 TRP 407 HE1 0.04 -0.01 -0.05 -0.04 10.20 10.14 2jjeA1 TRP 407 HE3 -0.04 0.11 -0.02 -0.04 7.59 7.61 2jjeA1 TRP 407 HZ2 -0.13 -0.03 -0.12 -0.04 7.44 7.12 2jjeA1 TRP 407 HZ3 -0.27 -0.05 -0.07 -0.04 7.13 6.70 2jjeA1 TRP 407 HH2 -0.44 -0.11 -0.09 -0.04 7.19 6.51 2jjeA1 GLN 408 H 0.17 0.53 -0.12 -0.55 8.47 8.51 2jjeA1 GLN 408 HA -0.03 -0.03 0.40 -0.75 4.36 3.94 2jjeA1 GLN 408 HB2 0.04 0.19 0.11 -0.04 2.15 2.45 2jjeA1 GLN 408 HB3 0.02 -0.06 0.05 -0.04 2.02 1.99 2jjeA1 GLN 408 HG2 0.13 -0.09 0.05 -0.04 2.40 2.45 2jjeA1 GLN 408 HG3 0.16 0.25 0.10 -0.04 2.39 2.87 2jjeA1 GLN 408 HE21 0.05 -0.03 -0.04 -0.04 6.97 6.91 2jjeA1 GLN 408 HE22 0.08 0.01 -0.11 -0.04 7.69 7.64 2jjeA1 ARG 409 H -0.02 0.29 -0.52 -0.55 8.46 7.66 2jjeA1 ARG 409 HA -0.09 0.08 0.69 -0.75 4.34 4.26 2jjeA1 ARG 409 HB2 -0.01 0.09 0.17 -0.04 1.90 2.11 2jjeA1 ARG 409 HB3 -0.03 -0.08 0.18 -0.04 1.80 1.83 2jjeA1 ARG 409 HG2 -0.02 -0.07 0.02 -0.04 1.67 1.57 2jjeA1 ARG 409 HG3 -0.01 -0.02 -0.08 -0.04 1.67 1.51 2jjeA1 ARG 409 HD2 0.01 0.11 -0.04 -0.04 3.22 3.26 2jjeA1 ARG 409 HD3 0.01 -0.05 0.06 -0.04 3.22 3.20 2jjeA1 ALA 410 H -0.30 0.51 -0.48 -0.55 8.40 7.58 2jjeA1 ALA 410 HA -0.58 0.01 0.33 -0.75 4.34 3.34 2jjeA1 ALA 410 HB3 -0.60 0.03 0.12 -0.04 1.41 0.92 2jjeA1 VAL 411 H -0.03 0.72 -0.07 -0.55 8.24 8.31 2jjeA1 VAL 411 HA 0.03 0.11 0.90 -0.75 4.13 4.42 2jjeA1 VAL 411 HB 0.04 0.01 0.03 -0.04 2.12 2.16 2jjeA1 VAL 411 HG13 0.06 -0.03 -0.18 -0.04 0.97 0.78 2jjeA1 VAL 411 HG23 0.02 0.04 -0.13 -0.04 0.95 0.84 2jjeA1 ILE 412 H 0.09 0.75 0.22 -0.55 8.25 8.75 2jjeA1 ILE 412 HA 0.19 0.20 0.85 -0.75 4.18 4.67 2jjeA1 ILE 412 HB 0.13 -0.19 0.14 -0.04 1.89 1.93 2jjeA1 ILE 412 HG12 0.40 0.05 -0.14 -0.04 1.49 1.76 2jjeA1 ILE 412 HG13 0.18 0.05 -0.24 -0.04 1.21 1.16 2jjeA1 ILE 412 HG23 -0.22 -0.00 -0.13 -0.04 0.93 0.53 2jjeA1 ILE 412 HD13 0.04 -0.03 -0.13 -0.04 0.88 0.71 2jjeA1 VAL 413 H 0.02 0.31 0.15 -0.55 8.24 8.16 2jjeA1 VAL 413 HA -0.05 0.20 0.66 -0.75 4.13 4.18 2jjeA1 VAL 413 HB -0.35 0.22 0.10 -0.04 2.12 2.05 2jjeA1 VAL 413 HG13 -0.27 -0.02 -0.22 -0.04 0.97 0.42 2jjeA1 VAL 413 HG23 -0.13 -0.00 -0.18 -0.04 0.95 0.59 2jjeA1 LEU 414 H -0.10 0.41 0.21 -0.55 8.37 8.35 2jjeA1 LEU 414 HA -0.07 0.18 0.97 -0.75 4.35 4.68 2jjeA1 LEU 414 HB2 -0.00 0.01 0.07 -0.04 1.64 1.68 2jjeA1 LEU 414 HB3 -0.02 0.19 0.02 -0.04 1.64 1.80 2jjeA1 LEU 414 HG 0.27 -0.10 -0.13 -0.04 1.64 1.63 2jjeA1 LEU 414 HD13 0.11 -0.02 -0.01 -0.04 0.93 0.97 2jjeA1 LEU 414 HD23 0.08 0.00 -0.00 -0.04 0.89 0.93 2jjeA1 PRO 415 HA -0.11 0.29 0.83 -0.51 4.44 4.94 2jjeA1 PRO 415 HB2 -0.07 0.07 -0.06 -0.04 2.28 2.19 2jjeA1 PRO 415 HB3 -0.08 0.04 0.06 -0.04 2.02 2.00 2jjeA1 PRO 415 HG2 -0.07 -0.03 0.03 -0.04 2.03 1.92 2jjeA1 PRO 415 HG3 -0.07 0.03 0.05 -0.04 2.03 1.99 2jjeA1 PRO 415 HD2 -0.07 0.01 0.26 -0.04 3.68 3.83 2jjeA1 PRO 415 HD3 -0.09 0.17 0.15 -0.04 3.65 3.83 2jjeA1 ALA 416 H -0.09 0.66 0.16 -0.55 8.40 8.59 2jjeA1 ALA 416 HA -0.07 0.05 0.42 -0.75 4.34 3.99 2jjeA1 ALA 416 HB3 -0.07 0.00 -0.13 -0.04 1.41 1.17 2jjeA1 GLY 417 H -0.05 0.32 0.11 -0.55 8.43 8.27 2jjeA1 GLY 417 HA2 -0.02 0.01 0.30 -0.51 4.01 3.79 2jjeA1 GLY 417 HA3 -0.03 0.08 0.27 -0.51 4.01 3.81 2jjeA1 ALA 418 H -0.01 0.14 0.21 -0.55 8.40 8.19 2jjeA1 ALA 418 HA -0.01 0.11 0.58 -0.75 4.34 4.27 2jjeA1 ALA 418 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 2jjeA1 ASP 419 H -0.02 0.06 0.09 -0.55 8.40 7.98 2jjeA1 ASP 419 HA -0.02 0.17 0.86 -0.75 4.63 4.88 2jjeA1 ASP 419 HB2 0.01 0.13 0.16 -0.04 2.71 2.97 2jjeA1 ASP 419 HB3 0.01 -0.06 -0.34 -0.04 2.70 2.26 2jjeA1 THR 420 H -0.05 0.34 0.09 -0.55 8.28 8.11 2jjeA1 THR 420 HA -0.10 0.28 0.94 -0.75 4.39 4.75 2jjeA1 THR 420 HB -0.07 0.01 -0.03 -0.04 4.32 4.19 2jjeA1 THR 420 HG23 -0.07 0.00 -0.36 -0.04 1.22 0.75 2jjeA1 VAL 421 H -0.35 0.76 0.39 -0.55 8.24 8.49 2jjeA1 VAL 421 HA -0.25 0.15 0.80 -0.75 4.13 4.07 2jjeA1 VAL 421 HB -0.97 0.02 0.13 -0.04 2.12 1.25 2jjeA1 VAL 421 HG13 -0.51 -0.01 -0.21 -0.04 0.97 0.20 2jjeA1 VAL 421 HG23 -0.24 -0.01 -0.12 -0.04 0.95 0.54 2jjeA1 ARG 422 H -0.21 0.63 0.19 -0.55 8.46 8.52 2jjeA1 ARG 422 HA -0.02 0.24 1.10 -0.75 4.34 4.90 2jjeA1 ARG 422 HB2 0.00 0.07 -0.05 -0.04 1.90 1.88 2jjeA1 ARG 422 HB3 -0.05 -0.06 -0.18 -0.04 1.80 1.47 2jjeA1 ARG 422 HG2 -0.10 0.23 0.05 -0.04 1.67 1.81 2jjeA1 ARG 422 HG3 -0.03 -0.07 -0.18 -0.04 1.67 1.35 2jjeA1 ARG 422 HD2 -0.06 -0.06 -0.35 -0.04 3.22 2.71 2jjeA1 ARG 422 HD3 -0.06 0.26 -0.55 -0.04 3.22 2.83 2jjeA1 PHE 423 H 0.28 0.87 0.38 -0.55 8.34 9.31 2jjeA1 PHE 423 HA 0.03 0.11 0.98 -0.75 4.62 4.98 2jjeA1 PHE 423 HB2 0.05 0.01 0.16 -0.04 3.15 3.33 2jjeA1 PHE 423 HB3 0.04 -0.03 0.07 -0.04 3.06 3.09 2jjeA1 PHE 423 HD2 0.05 0.03 -0.15 -0.04 7.28 7.17 2jjeA1 PHE 423 HE2 0.15 -0.01 -0.17 -0.04 7.38 7.31 2jjeA1 PHE 423 HZ 0.33 0.00 -0.15 -0.04 7.32 7.46 2jjeA1 ARG 424 H 0.08 0.60 0.10 -0.55 8.46 8.68 2jjeA1 ARG 424 HA 0.07 0.25 0.67 -0.75 4.34 4.57 2jjeA1 ARG 424 HB2 0.01 -0.07 -0.02 -0.04 1.90 1.77 2jjeA1 ARG 424 HB3 -0.01 -0.04 -0.02 -0.04 1.80 1.69 2jjeA1 ARG 424 HG2 0.03 -0.01 -0.49 -0.04 1.67 1.15 2jjeA1 ARG 424 HG3 0.01 -0.11 -0.14 -0.04 1.67 1.38 2jjeA1 ARG 424 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.18 2jjeA1 ARG 424 HD3 0.05 0.28 0.09 -0.04 3.22 3.60 2jjeA1 PRO 425 HA 0.01 0.11 0.61 -0.51 4.44 4.66 2jjeA1 PRO 425 HB2 0.02 0.09 0.03 -0.04 2.28 2.37 2jjeA1 PRO 425 HB3 0.07 -0.05 0.10 -0.04 2.02 2.09 2jjeA1 PRO 425 HG2 0.05 0.05 -0.03 -0.04 2.03 2.06 2jjeA1 PRO 425 HG3 0.08 0.00 0.02 -0.04 2.03 2.09 2jjeA1 PRO 425 HD2 0.09 0.33 0.01 -0.04 3.68 4.06 2jjeA1 PRO 425 HD3 0.18 -0.00 -0.17 -0.04 3.65 3.62 2jjeA1 PRO 426 HA -0.03 0.25 0.54 -0.51 4.44 4.70 2jjeA1 PRO 426 HB2 -0.04 -0.10 -0.24 -0.04 2.28 1.85 2jjeA1 PRO 426 HB3 -0.05 -0.04 -0.22 -0.04 2.02 1.67 2jjeA1 PRO 426 HG2 -0.05 -0.06 -0.12 -0.04 2.03 1.75 2jjeA1 PRO 426 HG3 -0.06 0.04 -0.10 -0.04 2.03 1.86 2jjeA1 PRO 426 HD2 -0.04 0.05 0.24 -0.04 3.68 3.89 2jjeA1 PRO 426 HD3 -0.06 0.21 0.23 -0.04 3.65 3.98 2jjeA1 LEU 427 H -0.03 0.64 0.29 -0.55 8.37 8.73 2jjeA1 LEU 427 HA -0.03 0.11 0.38 -0.75 4.35 4.05 2jjeA1 LEU 427 HB2 -0.04 -0.01 0.07 -0.04 1.64 1.62 2jjeA1 LEU 427 HB3 -0.02 -0.00 0.05 -0.04 1.64 1.63 2jjeA1 LEU 427 HG -0.01 0.02 0.14 -0.04 1.64 1.76 2jjeA1 LEU 427 HD13 0.04 0.02 -0.05 -0.04 0.93 0.90 2jjeA1 LEU 427 HD23 0.01 0.02 -0.14 -0.04 0.89 0.74 2jjeA1 THR 428 H -0.06 0.05 -0.40 -0.55 8.28 7.32 2jjeA1 THR 428 HA -0.12 0.15 0.48 -0.75 4.39 4.15 2jjeA1 THR 428 HB -0.05 -0.04 0.09 -0.04 4.32 4.27 2jjeA1 THR 428 HG23 -0.06 -0.00 -0.02 -0.04 1.22 1.10 2jjeA1 VAL 429 H -0.09 0.43 -0.50 -0.55 8.24 7.53 2jjeA1 VAL 429 HA -0.05 -0.11 0.38 -0.75 4.13 3.60 2jjeA1 VAL 429 HB -0.03 0.11 0.08 -0.04 2.12 2.24 2jjeA1 VAL 429 HG13 -0.03 0.02 -0.15 -0.04 0.97 0.76 2jjeA1 VAL 429 HG23 0.00 0.01 0.00 -0.04 0.95 0.93 2jjeA1 SER 430 H -0.01 0.00 0.22 -0.55 8.46 8.13 2jjeA1 SER 430 HA 0.04 0.31 0.87 -0.75 4.49 4.96 2jjeA1 SER 430 HB2 0.03 -0.03 0.20 -0.04 3.95 4.11 2jjeA1 SER 430 HB3 0.01 0.16 0.13 -0.04 3.93 4.19 2jjeA1 THR 431 H 0.04 0.22 0.18 -0.55 8.28 8.17 2jjeA1 THR 431 HA -0.13 0.16 0.47 -0.75 4.39 4.14 2jjeA1 THR 431 HB -1.01 0.05 0.06 -0.04 4.32 3.38 2jjeA1 THR 431 HG23 -0.63 0.03 0.05 -0.04 1.22 0.63 2jjeA1 ALA 432 H -0.01 0.09 -0.08 -0.55 8.40 7.84 2jjeA1 ALA 432 HA 0.03 0.13 0.51 -0.75 4.34 4.26 2jjeA1 ALA 432 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 2jjeA1 GLU 433 H 0.05 0.04 -0.29 -0.55 8.60 7.85 2jjeA1 GLU 433 HA 0.08 0.10 0.49 -0.75 4.29 4.20 2jjeA1 GLU 433 HB2 0.03 0.03 0.18 -0.04 2.09 2.29 2jjeA1 GLU 433 HB3 -0.01 0.08 0.03 -0.04 1.99 2.04 2jjeA1 GLU 433 HG2 0.10 0.08 0.05 -0.04 2.34 2.53 2jjeA1 GLU 433 HG3 0.11 -0.06 0.02 -0.04 2.34 2.37 2jjeA1 ILE 434 H 0.07 0.42 -0.12 -0.55 8.25 8.07 2jjeA1 ILE 434 HA 0.09 0.06 0.50 -0.75 4.18 4.07 2jjeA1 ILE 434 HB 0.18 0.05 0.12 -0.04 1.89 2.21 2jjeA1 ILE 434 HG12 0.08 0.02 -0.00 -0.04 1.49 1.55 2jjeA1 ILE 434 HG13 0.09 -0.02 -0.02 -0.04 1.21 1.22 2jjeA1 ILE 434 HG23 0.15 -0.00 -0.15 -0.04 0.93 0.89 2jjeA1 ILE 434 HD13 0.18 -0.01 -0.10 -0.04 0.88 0.91 2jjeA1 ASP 435 H 0.12 0.48 -0.22 -0.55 8.40 8.22 2jjeA1 ASP 435 HA 0.10 0.02 0.41 -0.75 4.63 4.41 2jjeA1 ASP 435 HB2 0.08 0.12 0.20 -0.04 2.71 3.07 2jjeA1 ASP 435 HB3 0.08 -0.03 0.02 -0.04 2.70 2.72 2jjeA1 ALA 436 H 0.07 0.50 -0.14 -0.55 8.40 8.28 2jjeA1 ALA 436 HA 0.06 0.01 0.45 -0.75 4.34 4.10 2jjeA1 ALA 436 HB3 0.07 0.04 0.11 -0.04 1.41 1.59 2jjeA1 ALA 437 H 0.08 0.39 -0.26 -0.55 8.40 8.07 2jjeA1 ALA 437 HA 0.10 0.06 0.46 -0.75 4.34 4.20 2jjeA1 ALA 437 HB3 0.19 0.02 0.05 -0.04 1.41 1.62 2jjeA1 ILE 438 H 0.08 0.54 -0.09 -0.55 8.25 8.23 2jjeA1 ILE 438 HA 0.08 0.03 0.44 -0.75 4.18 3.98 2jjeA1 ILE 438 HB 0.04 0.08 0.16 -0.04 1.89 2.12 2jjeA1 ILE 438 HG12 0.01 0.26 0.06 -0.04 1.49 1.77 2jjeA1 ILE 438 HG13 -0.04 -0.06 -0.05 -0.04 1.21 1.02 2jjeA1 ILE 438 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 2jjeA1 ILE 438 HD13 -0.09 0.00 -0.11 -0.04 0.88 0.64 2jjeA1 ALA 439 H 0.05 0.71 -0.05 -0.55 8.40 8.57 2jjeA1 ALA 439 HA 0.04 -0.01 0.43 -0.75 4.34 4.04 2jjeA1 ALA 439 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 2jjeA1 ALA 440 H 0.06 0.42 -0.33 -0.55 8.40 8.00 2jjeA1 ALA 440 HA 0.03 0.01 0.47 -0.75 4.34 4.10 2jjeA1 ALA 440 HB3 0.04 0.05 0.11 -0.04 1.41 1.57 2jjeA1 VAL 441 H 0.08 0.42 -0.19 -0.55 8.24 8.00 2jjeA1 VAL 441 HA 0.05 0.02 0.46 -0.75 4.13 3.91 2jjeA1 VAL 441 HB 0.08 0.10 0.16 -0.04 2.12 2.42 2jjeA1 VAL 441 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 2jjeA1 VAL 441 HG23 0.29 0.06 -0.02 -0.04 0.95 1.24 2jjeA1 ARG 442 H 0.01 0.65 -0.03 -0.55 8.46 8.54 2jjeA1 ARG 442 HA -0.11 0.01 0.46 -0.75 4.34 3.95 2jjeA1 ARG 442 HB2 0.04 0.08 0.15 -0.04 1.90 2.14 2jjeA1 ARG 442 HB3 0.09 -0.04 -0.03 -0.04 1.80 1.79 2jjeA1 ARG 442 HG2 0.20 -0.02 0.02 -0.04 1.67 1.84 2jjeA1 ARG 442 HG3 0.04 0.06 0.02 -0.04 1.67 1.75 2jjeA1 ARG 442 HD2 0.05 -0.02 -0.08 -0.04 3.22 3.13 2jjeA1 ARG 442 HD3 0.08 -0.02 -0.03 -0.04 3.22 3.21 2jjeA1 SER 443 H 0.02 0.51 -0.19 -0.55 8.46 8.26 2jjeA1 SER 443 HA 0.03 -0.00 0.48 -0.75 4.49 4.24 2jjeA1 SER 443 HB2 0.01 0.14 0.14 -0.04 3.95 4.21 2jjeA1 SER 443 HB3 0.01 -0.07 -0.00 -0.04 3.93 3.83 2jjeA1 ALA 444 H -0.01 0.41 -0.23 -0.55 8.40 8.02 2jjeA1 ALA 444 HA 0.00 0.02 0.39 -0.75 4.34 3.99 2jjeA1 ALA 444 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 2jjeA1 LEU 445 H -0.13 0.46 -0.20 -0.55 8.37 7.95 2jjeA1 LEU 445 HA -0.11 -0.05 0.29 -0.75 4.35 3.73 2jjeA1 LEU 445 HB2 -0.66 0.15 0.12 -0.04 1.64 1.22 2jjeA1 LEU 445 HB3 -0.60 -0.08 -0.04 -0.04 1.64 0.88 2jjeA1 LEU 445 HG -0.23 0.16 0.02 -0.04 1.64 1.55 2jjeA1 LEU 445 HD13 -0.84 -0.02 -0.09 -0.04 0.93 -0.06 2jjeA1 LEU 445 HD23 -0.13 -0.03 -0.07 -0.04 0.89 0.62 2jjeA1 PRO 446 HA 0.08 0.01 0.49 -0.51 4.44 4.51 2jjeA1 PRO 446 HB2 0.05 0.05 -0.02 -0.04 2.28 2.32 2jjeA1 PRO 446 HB3 0.08 -0.03 0.07 -0.04 2.02 2.10 2jjeA1 PRO 446 HG2 0.10 0.04 0.07 -0.04 2.03 2.20 2jjeA1 PRO 446 HG3 0.22 -0.03 0.07 -0.04 2.03 2.25 2jjeA1 PRO 446 HD2 -0.00 0.30 -0.22 -0.04 3.68 3.72 2jjeA1 PRO 446 HD3 -0.06 0.16 0.12 -0.04 3.65 3.82 2jjeA1 VAL 447 H 0.01 0.27 -0.44 -0.55 8.24 7.53 2jjeA1 VAL 447 HA 0.02 0.02 0.42 -0.75 4.13 3.83 2jjeA1 VAL 447 HB 0.01 0.19 0.12 -0.04 2.12 2.40 2jjeA1 VAL 447 HG13 0.02 -0.03 -0.04 -0.04 0.97 0.87 2jjeA1 VAL 447 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 2jjeA1 VAL 448 H -0.00 0.34 -0.08 -0.55 8.24 7.94 2jjeA1 VAL 448 HA 0.01 0.03 0.50 -0.75 4.13 3.92 2jjeA1 VAL 448 HB 0.01 -0.12 0.08 -0.04 2.12 2.05 2jjeA1 VAL 448 HG13 0.01 0.04 -0.10 -0.04 0.97 0.88 2jjeA1 VAL 448 HG23 -0.00 0.03 -0.02 -0.04 0.95 0.91 2jjeA1 THR 449 H 0.02 0.43 -0.20 -0.55 8.28 7.97 2jjeA1 THR 449 HA 0.03 -0.01 0.13 -0.75 4.39 3.78 2jjeA1 THR 449 HB 0.05 -0.07 0.05 -0.04 4.32 4.31 2jjeA1 THR 449 HG23 0.07 0.05 -0.02 -0.04 1.22 1.27