============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. HIS 31 0.900 16.939 2.307 104.013 -99.200 -91.000 TYR 37 0.840 15.106 6.910 103.673 -99.200 -91.000 HIS 39 0.900 13.620 12.091 99.602 -99.200 -91.000 TRP 40 1.040 7.406 13.822 94.245 -99.200 -91.000 TRP6 40 1.020 7.306 13.365 91.917 -99.200 -91.000 TYR 41 0.840 15.278 17.403 95.394 -99.200 -91.000 TYR 54 0.840 10.528 15.863 104.795 -99.200 -91.000 PHE 60 1.000 12.925 21.804 102.965 -99.200 -91.000 PHE 67 1.000 3.990 22.713 94.488 -99.200 -91.000 PHE 76 1.000 6.904 6.160 95.619 -99.200 -91.000 TYR 91 0.840 7.054 20.660 89.437 -99.200 -91.000 TYR 92 0.840 14.892 17.260 87.102 -99.200 -91.000 PHE 94 1.000 17.955 12.078 95.403 -99.200 -91.000 HIS 98 0.900 16.521 0.371 97.412 -99.200 -91.000 PHE 103 1.000 18.683 13.891 91.537 -99.200 -91.000 PHE 123 1.000 17.624 34.986 57.466 -99.200 -91.000 PHE 140 1.000 17.515 32.647 62.643 -99.200 -91.000 PHE 144 1.000 8.287 26.016 67.051 -99.200 -91.000 TYR 145 0.840 1.953 25.607 73.079 -99.200 -91.000 TRP 153 1.040 18.275 22.483 56.850 -99.200 -91.000 TRP6 153 1.020 18.479 24.658 55.957 -99.200 -91.000 TRP 168 1.040 14.346 22.642 69.021 -99.200 -91.000 TRP6 168 1.020 16.107 21.104 68.674 -99.200 -91.000 TYR 178 0.840 7.951 25.601 73.822 -99.200 -91.000 TYR 191 0.840 25.831 28.334 48.939 -99.200 -91.000 HIS 194 0.900 24.297 20.211 45.140 -99.200 -91.000 TYR 197 0.840 21.815 25.511 48.716 -99.200 -91.000 HIS 203 0.900 3.501 23.639 65.089 -99.200 -91.000 PHE 214 1.000 19.456 30.023 49.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d03L1 GLU 2 HA -0.01 -0.02 0.13 -0.75 4.29 3.64 2d03L1 GLU 2 HB2 0.01 -0.03 -0.12 -0.04 2.09 1.91 2d03L1 GLU 2 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 2d03L1 GLU 2 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 2d03L1 GLU 2 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 2d03L1 LEU 3 H 0.00 0.17 -0.01 -0.55 8.37 7.99 2d03L1 LEU 3 HA 0.00 0.11 0.79 -0.75 4.35 4.50 2d03L1 LEU 3 HB2 0.00 0.02 -0.05 -0.04 1.64 1.57 2d03L1 LEU 3 HB3 0.02 0.06 0.11 -0.04 1.64 1.79 2d03L1 LEU 3 HG 0.03 -0.06 -0.08 -0.04 1.64 1.50 2d03L1 LEU 3 HD13 0.16 0.01 -0.13 -0.04 0.93 0.93 2d03L1 LEU 3 HD23 0.00 0.01 -0.40 -0.04 0.89 0.46 2d03L1 VAL 4 H 0.01 0.21 0.10 -0.55 8.24 8.02 2d03L1 VAL 4 HA 0.02 0.19 0.77 -0.75 4.13 4.36 2d03L1 VAL 4 HB 0.02 -0.02 0.07 -0.04 2.12 2.14 2d03L1 VAL 4 HG13 0.03 0.00 -0.18 -0.04 0.97 0.78 2d03L1 VAL 4 HG23 0.02 0.03 -0.14 -0.04 0.95 0.82 2d03L1 MET 5 H 0.04 0.25 0.13 -0.55 8.47 8.33 2d03L1 MET 5 HA 0.03 0.22 0.85 -0.75 4.52 4.87 2d03L1 MET 5 HB2 0.04 0.08 -0.07 -0.04 2.15 2.16 2d03L1 MET 5 HB3 0.00 -0.06 -0.15 -0.04 2.03 1.77 2d03L1 MET 5 HG2 -0.02 0.02 -0.33 -0.04 2.63 2.27 2d03L1 MET 5 HG3 -0.06 0.05 -0.32 -0.04 2.56 2.20 2d03L1 MET 5 HE3 -0.22 -0.02 -0.25 -0.04 2.10 1.57 2d03L1 THR 6 H 0.05 0.91 0.32 -0.55 8.28 9.01 2d03L1 THR 6 HA 0.06 0.12 1.01 -0.75 4.39 4.84 2d03L1 THR 6 HB 0.05 0.00 0.17 -0.04 4.32 4.51 2d03L1 THR 6 HG23 0.05 0.00 -0.13 -0.04 1.22 1.10 2d03L1 GLN 7 H 0.09 0.15 0.22 -0.55 8.47 8.37 2d03L1 GLN 7 HA 0.15 0.31 1.03 -0.75 4.36 5.10 2d03L1 GLN 7 HB2 0.12 -0.26 0.15 -0.04 2.15 2.13 2d03L1 GLN 7 HB3 0.13 0.19 -0.16 -0.04 2.02 2.13 2d03L1 GLN 7 HG2 0.31 0.25 -0.01 -0.04 2.40 2.91 2d03L1 GLN 7 HG3 0.15 -0.09 -0.00 -0.04 2.39 2.41 2d03L1 GLN 7 HE21 0.22 0.72 0.09 -0.04 6.97 7.96 2d03L1 GLN 7 HE22 0.33 0.09 -0.16 -0.04 7.69 7.91 2d03L1 SER 8 H 0.15 0.73 0.28 -0.55 8.46 9.07 2d03L1 SER 8 HA 0.06 0.03 0.72 -0.75 4.49 4.55 2d03L1 SER 8 HB2 0.06 0.01 -0.27 -0.04 3.95 3.71 2d03L1 SER 8 HB3 0.07 -0.03 0.01 -0.04 3.93 3.94 2d03L1 PRO 9 HA 0.04 0.05 0.41 -0.51 4.44 4.43 2d03L1 PRO 9 HB2 0.02 0.01 0.16 -0.04 2.28 2.42 2d03L1 PRO 9 HB3 0.02 0.01 0.15 -0.04 2.02 2.16 2d03L1 PRO 9 HG2 0.02 0.01 -0.26 -0.04 2.03 1.76 2d03L1 PRO 9 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 2d03L1 PRO 9 HD2 0.02 0.12 0.52 -0.04 3.68 4.30 2d03L1 PRO 9 HD3 0.02 0.10 0.08 -0.04 3.65 3.81 2d03L1 LEU 10 H 0.02 0.09 0.20 -0.55 8.37 8.13 2d03L1 LEU 10 HA 0.03 0.27 0.60 -0.75 4.35 4.49 2d03L1 LEU 10 HB2 -0.01 -0.06 0.16 -0.04 1.64 1.70 2d03L1 LEU 10 HB3 -0.01 0.04 0.10 -0.04 1.64 1.73 2d03L1 LEU 10 HG 0.02 -0.08 0.13 -0.04 1.64 1.67 2d03L1 LEU 10 HD13 -0.00 -0.00 0.06 -0.04 0.93 0.94 2d03L1 LEU 10 HD23 0.03 0.04 0.02 -0.04 0.89 0.94 2d03L1 SER 11 H 0.01 0.13 0.09 -0.55 8.46 8.14 2d03L1 SER 11 HA 0.02 0.19 0.90 -0.75 4.49 4.85 2d03L1 SER 11 HB2 -0.02 0.01 -0.06 -0.04 3.95 3.84 2d03L1 SER 11 HB3 -0.01 -0.05 0.09 -0.04 3.93 3.91 2d03L1 LEU 12 H 0.05 0.79 0.19 -0.55 8.37 8.85 2d03L1 LEU 12 HA 0.02 0.19 0.92 -0.75 4.35 4.73 2d03L1 LEU 12 HB2 0.01 0.03 -0.11 -0.04 1.64 1.52 2d03L1 LEU 12 HB3 0.02 -0.01 0.02 -0.04 1.64 1.63 2d03L1 LEU 12 HG -0.01 -0.06 -0.19 -0.04 1.64 1.34 2d03L1 LEU 12 HD13 -0.00 0.04 -0.01 -0.04 0.93 0.91 2d03L1 LEU 12 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.73 2d03L1 PRO 13 HA 0.10 0.21 0.56 -0.51 4.44 4.80 2d03L1 PRO 13 HB2 0.11 0.00 0.04 -0.04 2.28 2.38 2d03L1 PRO 13 HB3 0.21 0.03 -0.06 -0.04 2.02 2.16 2d03L1 PRO 13 HG2 0.07 0.02 0.01 -0.04 2.03 2.09 2d03L1 PRO 13 HG3 0.09 -0.00 -0.08 -0.04 2.03 1.99 2d03L1 PRO 13 HD2 0.04 0.11 0.17 -0.04 3.68 3.96 2d03L1 PRO 13 HD3 0.03 0.15 -0.27 -0.04 3.65 3.52 2d03L1 VAL 14 H 0.06 0.73 0.45 -0.55 8.24 8.92 2d03L1 VAL 14 HA 0.02 0.18 0.86 -0.75 4.13 4.43 2d03L1 VAL 14 HB -0.01 0.01 -0.04 -0.04 2.12 2.03 2d03L1 VAL 14 HG13 -0.01 0.01 -0.30 -0.04 0.97 0.63 2d03L1 VAL 14 HG23 0.02 0.01 -0.24 -0.04 0.95 0.69 2d03L1 SER 15 H -0.00 0.20 0.16 -0.55 8.46 8.26 2d03L1 SER 15 HA -0.01 0.15 0.81 -0.75 4.49 4.69 2d03L1 SER 15 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.95 2d03L1 SER 15 HB3 -0.01 0.09 0.04 -0.04 3.93 4.00 2d03L1 LEU 16 H -0.01 0.14 0.11 -0.55 8.37 8.06 2d03L1 LEU 16 HA -0.01 0.05 0.29 -0.75 4.35 3.93 2d03L1 LEU 16 HB2 -0.01 -0.01 0.14 -0.04 1.64 1.72 2d03L1 LEU 16 HB3 -0.01 0.05 0.05 -0.04 1.64 1.69 2d03L1 LEU 16 HG -0.00 0.03 0.04 -0.04 1.64 1.66 2d03L1 LEU 16 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.93 2d03L1 LEU 16 HD23 0.01 -0.03 -0.23 -0.04 0.89 0.59 2d03L1 GLY 17 H -0.03 0.57 0.25 -0.55 8.43 8.67 2d03L1 GLY 17 HA2 -0.03 -0.03 0.33 -0.51 4.01 3.77 2d03L1 GLY 17 HA3 -0.02 0.13 0.80 -0.51 4.01 4.40 2d03L1 ASP 18 H -0.03 0.51 -0.17 -0.55 8.40 8.16 2d03L1 ASP 18 HA -0.03 0.05 0.41 -0.75 4.63 4.30 2d03L1 ASP 18 HB2 -0.03 -0.02 0.04 -0.04 2.71 2.65 2d03L1 ASP 18 HB3 -0.03 0.07 0.18 -0.04 2.70 2.88 2d03L1 GLN 19 H -0.04 0.07 0.24 -0.55 8.47 8.19 2d03L1 GLN 19 HA -0.09 0.34 0.75 -0.75 4.36 4.61 2d03L1 GLN 19 HB2 -0.06 0.04 0.18 -0.04 2.15 2.27 2d03L1 GLN 19 HB3 -0.05 -0.11 0.07 -0.04 2.02 1.89 2d03L1 GLN 19 HG2 -0.10 0.08 0.00 -0.04 2.40 2.34 2d03L1 GLN 19 HG3 -0.08 -0.04 0.09 -0.04 2.39 2.31 2d03L1 GLN 19 HE21 -0.04 -0.04 -0.06 -0.04 6.97 6.78 2d03L1 GLN 19 HE22 -0.05 0.01 -0.03 -0.04 7.69 7.58 2d03L1 ALA 20 H -0.13 0.63 0.30 -0.55 8.40 8.65 2d03L1 ALA 20 HA -0.08 0.16 0.84 -0.75 4.34 4.51 2d03L1 ALA 20 HB3 -0.13 -0.00 -0.09 -0.04 1.41 1.15 2d03L1 SER 21 H -0.08 0.28 0.14 -0.55 8.46 8.24 2d03L1 SER 21 HA -0.15 0.30 1.03 -0.75 4.49 4.92 2d03L1 SER 21 HB2 -0.07 0.00 -0.11 -0.04 3.95 3.73 2d03L1 SER 21 HB3 -0.05 -0.03 0.06 -0.04 3.93 3.86 2d03L1 ILE 22 H -0.23 0.70 0.34 -0.55 8.25 8.51 2d03L1 ILE 22 HA -0.03 0.24 0.99 -0.75 4.18 4.63 2d03L1 ILE 22 HB -0.42 -0.07 0.09 -0.04 1.89 1.44 2d03L1 ILE 22 HG12 -0.09 0.09 -0.14 -0.04 1.49 1.30 2d03L1 ILE 22 HG13 -0.26 -0.09 -0.34 -0.04 1.21 0.48 2d03L1 ILE 22 HG23 0.19 0.01 -0.17 -0.04 0.93 0.92 2d03L1 ILE 22 HD13 -0.35 -0.01 -0.13 -0.04 0.88 0.35 2d03L1 SER 23 H 0.11 0.91 0.44 -0.55 8.46 9.38 2d03L1 SER 23 HA 0.27 0.28 1.28 -0.75 4.49 5.58 2d03L1 SER 23 HB2 0.13 0.01 0.12 -0.04 3.95 4.17 2d03L1 SER 23 HB3 0.08 -0.04 -0.01 -0.04 3.93 3.93 2d03L1 CYS 24 H 0.33 0.67 0.37 -0.55 8.50 9.33 2d03L1 CYS 24 HA 0.17 0.25 0.89 -0.75 4.58 5.14 2d03L1 CYS 24 HB2 0.10 0.00 -0.22 -0.04 2.97 2.82 2d03L1 CYS 24 HB3 0.17 -0.03 -0.01 -0.04 2.97 3.07 2d03L1 ARG 25 H 0.10 0.71 0.36 -0.55 8.46 9.08 2d03L1 ARG 25 HA 0.14 0.38 1.15 -0.75 4.34 5.25 2d03L1 ARG 25 HB2 0.06 -0.05 0.14 -0.04 1.90 2.02 2d03L1 ARG 25 HB3 0.05 0.07 0.08 -0.04 1.80 1.96 2d03L1 ARG 25 HG2 0.04 0.02 0.08 -0.04 1.67 1.78 2d03L1 ARG 25 HG3 0.09 -0.11 -0.38 -0.04 1.67 1.23 2d03L1 ARG 25 HD2 0.04 -0.01 -0.05 -0.04 3.22 3.17 2d03L1 ARG 25 HD3 0.03 0.00 -0.03 -0.04 3.22 3.18 2d03L1 SER 26 H 0.12 0.43 0.31 -0.55 8.46 8.78 2d03L1 SER 26 HA 0.05 0.34 1.11 -0.75 4.49 5.24 2d03L1 SER 26 HB2 0.06 -0.06 0.05 -0.04 3.95 3.96 2d03L1 SER 26 HB3 0.06 -0.07 -0.04 -0.04 3.93 3.84 2d03L1 SER 27 H 0.03 0.39 0.28 -0.55 8.46 8.61 2d03L1 SER 27 HA 0.02 0.07 0.49 -0.75 4.49 4.31 2d03L1 SER 27 HB2 0.01 0.06 0.19 -0.04 3.95 4.17 2d03L1 SER 27 HB3 0.02 -0.01 0.19 -0.04 3.93 4.09 2d03L1 GLN 28 H 0.04 0.14 -0.35 -0.55 8.47 7.76 2d03L1 GLN 28 HA 0.00 0.13 0.67 -0.75 4.36 4.41 2d03L1 GLN 28 HB2 -0.02 -0.00 -0.15 -0.04 2.15 1.94 2d03L1 GLN 28 HB3 -0.06 -0.02 0.05 -0.04 2.02 1.94 2d03L1 GLN 28 HG2 -0.04 0.08 -0.10 -0.04 2.40 2.29 2d03L1 GLN 28 HG3 -0.02 -0.15 -0.69 -0.04 2.39 1.49 2d03L1 GLN 28 HE21 -0.06 -0.04 -0.25 -0.04 6.97 6.57 2d03L1 GLN 28 HE22 -0.03 0.20 -0.22 -0.04 7.69 7.60 2d03L1 SER 29 H 0.02 0.12 0.07 -0.55 8.46 8.13 2d03L1 SER 29 HA 0.09 0.07 0.16 -0.75 4.49 4.06 2d03L1 SER 29 HB2 0.03 0.03 0.09 -0.04 3.95 4.06 2d03L1 SER 29 HB3 0.06 0.07 0.11 -0.04 3.93 4.12 2d03L1 LEU 30 H 0.18 0.65 0.23 -0.55 8.37 8.89 2d03L1 LEU 30 HA 0.09 0.18 0.65 -0.75 4.35 4.52 2d03L1 LEU 30 HB2 0.06 0.01 -0.00 -0.04 1.64 1.67 2d03L1 LEU 30 HB3 -0.15 -0.14 0.05 -0.04 1.64 1.35 2d03L1 LEU 30 HG 0.19 0.15 0.03 -0.04 1.64 1.97 2d03L1 LEU 30 HD13 -0.36 -0.02 -0.11 -0.04 0.93 0.39 2d03L1 LEU 30 HD23 0.05 -0.00 -0.24 -0.04 0.89 0.66 2d03L1 VAL 31 H 0.09 0.03 -0.39 -0.55 8.24 7.43 2d03L1 VAL 31 HA -0.02 0.08 0.57 -0.75 4.13 4.01 2d03L1 VAL 31 HB 0.03 -0.00 0.06 -0.04 2.12 2.17 2d03L1 VAL 31 HG13 -0.00 0.05 -0.14 -0.04 0.97 0.84 2d03L1 VAL 31 HG23 0.04 -0.03 0.04 -0.04 0.95 0.96 2d03L1 HIS 32 H -0.06 0.76 0.35 -0.55 8.41 8.91 2d03L1 HIS 32 HA -0.01 0.18 0.64 -0.75 4.63 4.69 2d03L1 HIS 32 HB2 -0.12 0.00 0.13 -0.04 3.26 3.24 2d03L1 HIS 32 HB3 -0.29 0.03 0.18 -0.04 3.20 3.07 2d03L1 HIS 32 HD2 0.01 0.41 0.22 -0.04 6.97 7.56 2d03L1 HIS 32 HE1 0.10 0.05 0.01 -0.04 7.75 7.86 2d03L1 SER 33 H -0.69 0.22 0.17 -0.55 8.46 7.62 2d03L1 SER 33 HA -0.09 0.11 0.40 -0.75 4.49 4.16 2d03L1 SER 33 HB2 -0.10 0.03 0.07 -0.04 3.95 3.92 2d03L1 SER 33 HB3 -0.16 0.04 0.14 -0.04 3.93 3.92 2d03L1 SER 34 H 0.48 0.01 -0.45 -0.55 8.46 7.96 2d03L1 SER 34 HA 0.10 0.16 0.56 -0.75 4.49 4.55 2d03L1 SER 34 HB2 0.15 0.05 0.10 -0.04 3.95 4.21 2d03L1 SER 34 HB3 0.32 0.02 0.06 -0.04 3.93 4.29 2d03L1 GLY 35 H 0.04 0.75 -0.26 -0.55 8.43 8.41 2d03L1 GLY 35 HA2 -0.00 0.02 0.28 -0.51 4.01 3.80 2d03L1 GLY 35 HA3 0.01 0.15 0.70 -0.51 4.01 4.36 2d03L1 ASN 36 H -0.07 -0.04 -0.32 -0.55 8.53 7.55 2d03L1 ASN 36 HA -0.13 0.20 0.68 -0.75 4.76 4.74 2d03L1 ASN 36 HB2 -0.77 -0.07 -0.03 -0.04 2.88 1.97 2d03L1 ASN 36 HB3 -0.47 0.00 -0.03 -0.04 2.79 2.26 2d03L1 ASN 36 HD21 0.09 0.06 -0.05 -0.04 7.03 7.09 2d03L1 ASN 36 HD22 0.15 -0.07 -0.05 -0.04 7.74 7.72 2d03L1 THR 37 H -0.21 0.25 0.10 -0.55 8.28 7.87 2d03L1 THR 37 HA -0.22 0.33 1.01 -0.75 4.39 4.76 2d03L1 THR 37 HB -0.04 0.02 0.13 -0.04 4.32 4.39 2d03L1 THR 37 HG23 0.02 -0.01 -0.22 -0.04 1.22 0.98 2d03L1 TYR 38 H -0.33 0.30 0.03 -0.55 8.29 7.74 2d03L1 TYR 38 HA -0.21 0.11 0.66 -0.75 4.56 4.36 2d03L1 TYR 38 HB2 -0.23 -0.06 -0.06 -0.04 3.06 2.67 2d03L1 TYR 38 HB3 -0.04 -0.01 0.01 -0.04 2.98 2.91 2d03L1 TYR 38 HD2 -0.12 0.02 -0.07 -0.04 7.15 6.94 2d03L1 TYR 38 HE2 -0.58 0.01 -0.04 -0.04 6.85 6.20 2d03L1 LEU 39 H -0.44 0.40 0.01 -0.55 8.37 7.80 2d03L1 LEU 39 HA -0.66 0.23 0.90 -0.75 4.35 4.06 2d03L1 LEU 39 HB2 -0.97 -0.02 -0.14 -0.04 1.64 0.48 2d03L1 LEU 39 HB3 -0.72 -0.05 0.03 -0.04 1.64 0.86 2d03L1 LEU 39 HG -2.26 0.01 -0.18 -0.04 1.64 -0.84 2d03L1 LEU 39 HD13 -0.56 0.03 -0.37 -0.04 0.93 -0.01 2d03L1 LEU 39 HD23 -0.67 0.02 -0.10 -0.04 0.89 0.10 2d03L1 HIS 40 H -0.41 0.81 0.40 -0.55 8.41 8.66 2d03L1 HIS 40 HA -0.02 0.20 0.93 -0.75 4.63 4.99 2d03L1 HIS 40 HB2 0.23 -0.01 -0.03 -0.04 3.26 3.41 2d03L1 HIS 40 HB3 -0.01 0.13 0.20 -0.04 3.20 3.49 2d03L1 HIS 40 HD2 0.13 0.05 -0.27 -0.04 6.97 6.84 2d03L1 HIS 40 HE1 0.20 0.04 -0.03 -0.04 7.75 7.92 2d03L1 TRP 41 H 0.20 0.64 0.37 -0.55 7.97 8.64 2d03L1 TRP 41 HA 0.22 0.29 1.08 -0.75 4.62 5.46 2d03L1 TRP 41 HB2 0.06 -0.11 0.08 -0.04 3.23 3.23 2d03L1 TRP 41 HB3 0.16 0.07 -0.07 -0.04 3.23 3.35 2d03L1 TRP 41 HD1 0.05 0.02 -0.24 -0.04 7.22 7.00 2d03L1 TRP 41 HE1 0.10 0.06 -0.22 -0.04 10.20 10.10 2d03L1 TRP 41 HE3 0.24 0.06 -0.25 -0.04 7.59 7.60 2d03L1 TRP 41 HZ2 0.15 -0.01 -0.43 -0.04 7.44 7.10 2d03L1 TRP 41 HZ3 0.15 -0.00 -0.30 -0.04 7.13 6.93 2d03L1 TRP 41 HH2 0.10 0.04 -0.56 -0.04 7.19 6.73 2d03L1 TYR 42 H 0.60 0.72 0.37 -0.55 8.29 9.42 2d03L1 TYR 42 HA 0.15 0.25 1.01 -0.75 4.56 5.22 2d03L1 TYR 42 HB2 0.28 -0.02 -0.03 -0.04 3.06 3.26 2d03L1 TYR 42 HB3 0.12 0.00 -0.16 -0.04 2.98 2.90 2d03L1 TYR 42 HD2 0.11 0.02 -0.53 -0.04 7.15 6.71 2d03L1 TYR 42 HE2 -0.01 -0.01 -0.20 -0.04 6.85 6.59 2d03L1 LEU 43 H 0.11 0.70 0.33 -0.55 8.37 8.97 2d03L1 LEU 43 HA -0.28 0.23 0.99 -0.75 4.35 4.53 2d03L1 LEU 43 HB2 -0.46 -0.02 -0.09 -0.04 1.64 1.03 2d03L1 LEU 43 HB3 -0.13 0.01 0.07 -0.04 1.64 1.55 2d03L1 LEU 43 HG -0.14 -0.06 -0.47 -0.04 1.64 0.93 2d03L1 LEU 43 HD13 -0.72 0.04 -0.27 -0.04 0.93 -0.05 2d03L1 LEU 43 HD23 -0.04 0.02 -0.12 -0.04 0.89 0.71 2d03L1 GLN 44 H -0.05 0.83 0.31 -0.55 8.47 9.01 2d03L1 GLN 44 HA 0.02 0.19 0.96 -0.75 4.36 4.78 2d03L1 GLN 44 HB2 0.10 -0.10 -0.12 -0.04 2.15 1.99 2d03L1 GLN 44 HB3 0.24 -0.00 0.06 -0.04 2.02 2.28 2d03L1 GLN 44 HG2 0.05 -0.03 -0.37 -0.04 2.40 2.00 2d03L1 GLN 44 HG3 0.01 0.17 -0.22 -0.04 2.39 2.31 2d03L1 GLN 44 HE21 -0.10 -0.13 -0.00 -0.04 6.97 6.71 2d03L1 GLN 44 HE22 -0.04 0.68 0.20 -0.04 7.69 8.49 2d03L1 LYS 45 H 0.01 0.21 0.07 -0.55 8.42 8.15 2d03L1 LYS 45 HA 0.01 0.15 0.85 -0.75 4.32 4.58 2d03L1 LYS 45 HB2 0.01 -0.03 0.02 -0.04 1.87 1.83 2d03L1 LYS 45 HB3 0.01 0.05 0.10 -0.04 1.79 1.91 2d03L1 LYS 45 HG2 -0.00 0.21 -0.06 -0.04 1.46 1.58 2d03L1 LYS 45 HG3 -0.01 -0.11 -0.20 -0.04 1.46 1.10 2d03L1 LYS 45 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 2d03L1 LYS 45 HD3 0.02 -0.04 0.00 -0.04 1.68 1.62 2d03L1 LYS 45 HE2 0.03 0.21 -0.05 -0.04 2.99 3.13 2d03L1 LYS 45 HE3 0.02 -0.06 -0.03 -0.04 2.99 2.88 2d03L1 PRO 46 HA 0.02 -0.00 0.46 -0.51 4.44 4.41 2d03L1 PRO 46 HB2 0.02 0.02 0.08 -0.04 2.28 2.36 2d03L1 PRO 46 HB3 0.03 0.00 0.09 -0.04 2.02 2.09 2d03L1 PRO 46 HG2 0.03 0.04 0.08 -0.04 2.03 2.14 2d03L1 PRO 46 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 2d03L1 PRO 46 HD2 0.02 0.12 0.20 -0.04 3.68 3.98 2d03L1 PRO 46 HD3 0.02 0.17 0.26 -0.04 3.65 4.06 2d03L1 GLY 47 H 0.01 0.12 0.18 -0.55 8.43 8.19 2d03L1 GLY 47 HA2 0.00 -0.03 0.34 -0.51 4.01 3.82 2d03L1 GLY 47 HA3 0.00 0.05 0.42 -0.51 4.01 3.98 2d03L1 GLN 48 H 0.00 0.41 -0.29 -0.55 8.47 8.05 2d03L1 GLN 48 HA -0.01 0.15 1.02 -0.75 4.36 4.76 2d03L1 GLN 48 HB2 0.00 -0.00 -0.03 -0.04 2.15 2.08 2d03L1 GLN 48 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2d03L1 GLN 48 HG2 0.00 -0.02 -0.10 -0.04 2.40 2.24 2d03L1 GLN 48 HG3 0.00 0.14 -0.38 -0.04 2.39 2.12 2d03L1 GLN 48 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 2d03L1 GLN 48 HE22 0.01 0.02 -0.06 -0.04 7.69 7.62 2d03L1 SER 49 H -0.02 0.08 0.14 -0.55 8.46 8.12 2d03L1 SER 49 HA -0.07 0.11 0.59 -0.75 4.49 4.37 2d03L1 SER 49 HB2 -0.07 0.05 0.11 -0.04 3.95 3.99 2d03L1 SER 49 HB3 -0.05 -0.04 0.09 -0.04 3.93 3.88 2d03L1 PRO 50 HA 0.04 0.15 0.43 -0.51 4.44 4.54 2d03L1 PRO 50 HB2 -0.22 -0.03 -0.07 -0.04 2.28 1.92 2d03L1 PRO 50 HB3 -0.05 -0.00 -0.10 -0.04 2.02 1.82 2d03L1 PRO 50 HG2 -0.42 0.02 -0.00 -0.04 2.03 1.58 2d03L1 PRO 50 HG3 -0.20 0.07 -0.01 -0.04 2.03 1.85 2d03L1 PRO 50 HD2 -0.18 0.06 0.17 -0.04 3.68 3.69 2d03L1 PRO 50 HD3 -0.15 0.14 0.21 -0.04 3.65 3.81 2d03L1 LYS 51 H 0.12 0.65 0.32 -0.55 8.42 8.94 2d03L1 LYS 51 HA 0.09 0.10 0.93 -0.75 4.32 4.68 2d03L1 LYS 51 HB2 0.03 0.06 0.17 -0.04 1.87 2.09 2d03L1 LYS 51 HB3 0.05 0.04 0.03 -0.04 1.79 1.87 2d03L1 LYS 51 HG2 0.04 -0.01 -0.07 -0.04 1.46 1.39 2d03L1 LYS 51 HG3 0.03 0.15 -0.21 -0.04 1.46 1.40 2d03L1 LYS 51 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 2d03L1 LYS 51 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.67 2d03L1 LYS 51 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 2d03L1 LYS 51 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 2d03L1 LEU 52 H -0.04 0.13 0.11 -0.55 8.37 8.03 2d03L1 LEU 52 HA -0.68 0.09 0.56 -0.75 4.35 3.57 2d03L1 LEU 52 HB2 -0.39 -0.01 0.04 -0.04 1.64 1.24 2d03L1 LEU 52 HB3 -0.63 0.00 0.10 -0.04 1.64 1.07 2d03L1 LEU 52 HG -0.35 0.01 -0.37 -0.04 1.64 0.88 2d03L1 LEU 52 HD13 -0.53 0.02 -0.08 -0.04 0.93 0.30 2d03L1 LEU 52 HD23 -0.90 -0.01 -0.09 -0.04 0.89 -0.15 2d03L1 LEU 53 H -0.15 0.64 0.43 -0.55 8.37 8.74 2d03L1 LEU 53 HA 0.01 0.24 1.03 -0.75 4.35 4.88 2d03L1 LEU 53 HB2 0.05 -0.04 -0.03 -0.04 1.64 1.58 2d03L1 LEU 53 HB3 -0.22 -0.02 -0.08 -0.04 1.64 1.29 2d03L1 LEU 53 HG -0.04 0.04 -0.17 -0.04 1.64 1.43 2d03L1 LEU 53 HD13 -0.10 -0.01 -0.22 -0.04 0.93 0.55 2d03L1 LEU 53 HD23 -0.26 0.04 -0.17 -0.04 0.89 0.46 2d03L1 ILE 54 H 0.11 0.28 0.29 -0.55 8.25 8.38 2d03L1 ILE 54 HA 0.10 0.41 0.82 -0.75 4.18 4.76 2d03L1 ILE 54 HB 0.46 -0.13 -0.05 -0.04 1.89 2.13 2d03L1 ILE 54 HG12 0.11 -0.12 -0.41 -0.04 1.49 1.04 2d03L1 ILE 54 HG13 0.07 0.02 -0.29 -0.04 1.21 0.97 2d03L1 ILE 54 HG23 0.15 0.04 -0.53 -0.04 0.93 0.55 2d03L1 ILE 54 HD13 0.08 0.07 -0.36 -0.04 0.88 0.63 2d03L1 TYR 55 H -0.13 0.74 0.19 -0.55 8.29 8.54 2d03L1 TYR 55 HA 0.40 0.09 0.92 -0.75 4.56 5.21 2d03L1 TYR 55 HB2 0.09 -0.04 0.03 -0.04 3.06 3.10 2d03L1 TYR 55 HB3 -0.03 -0.00 -0.13 -0.04 2.98 2.78 2d03L1 TYR 55 HD2 0.17 -0.03 -0.23 -0.04 7.15 7.02 2d03L1 TYR 55 HE2 0.15 0.03 -0.11 -0.04 6.85 6.88 2d03L1 LYS 56 H 0.48 0.12 0.09 -0.55 8.42 8.55 2d03L1 LYS 56 HA 0.02 0.17 0.60 -0.75 4.32 4.35 2d03L1 LYS 56 HB2 0.18 0.10 -0.06 -0.04 1.87 2.05 2d03L1 LYS 56 HB3 0.09 -0.02 0.24 -0.04 1.79 2.06 2d03L1 LYS 56 HG2 0.41 -0.01 0.02 -0.04 1.46 1.84 2d03L1 LYS 56 HG3 0.54 -0.02 -0.10 -0.04 1.46 1.83 2d03L1 LYS 56 HD2 0.10 -0.06 0.00 -0.04 1.69 1.69 2d03L1 LYS 56 HD3 0.37 -0.02 -0.05 -0.04 1.68 1.93 2d03L1 LYS 56 HE2 0.32 0.01 -0.04 -0.04 2.99 3.24 2d03L1 LYS 56 HE3 0.24 0.03 0.01 -0.04 2.99 3.23 2d03L1 VAL 57 H -0.09 0.64 0.10 -0.55 8.24 8.33 2d03L1 VAL 57 HA 0.07 0.01 0.24 -0.75 4.13 3.69 2d03L1 VAL 57 HB 0.08 0.12 0.01 -0.04 2.12 2.28 2d03L1 VAL 57 HG13 0.26 0.06 -0.34 -0.04 0.97 0.91 2d03L1 VAL 57 HG23 0.07 -0.02 -0.15 -0.04 0.95 0.82 2d03L1 SER 58 H 0.01 0.63 0.26 -0.55 8.46 8.80 2d03L1 SER 58 HA 0.07 0.08 0.93 -0.75 4.49 4.82 2d03L1 SER 58 HB2 0.03 -0.05 0.30 -0.04 3.95 4.19 2d03L1 SER 58 HB3 0.07 0.15 -0.14 -0.04 3.93 3.97 2d03L1 ASN 59 H -0.20 0.48 0.05 -0.55 8.53 8.31 2d03L1 ASN 59 HA -0.16 0.11 0.88 -0.75 4.76 4.85 2d03L1 ASN 59 HB2 -1.54 0.07 0.22 -0.04 2.88 1.59 2d03L1 ASN 59 HB3 -0.74 0.03 0.03 -0.04 2.79 2.07 2d03L1 ASN 59 HD21 -0.03 -0.03 0.02 -0.04 7.03 6.95 2d03L1 ASN 59 HD22 -0.08 0.02 0.05 -0.04 7.74 7.70 2d03L1 ARG 60 H -0.03 0.15 0.22 -0.55 8.46 8.25 2d03L1 ARG 60 HA 0.06 0.17 0.57 -0.75 4.34 4.39 2d03L1 ARG 60 HB2 0.04 -0.11 0.18 -0.04 1.90 1.96 2d03L1 ARG 60 HB3 0.06 0.15 0.06 -0.04 1.80 2.02 2d03L1 ARG 60 HG2 0.09 0.01 -0.03 -0.04 1.67 1.69 2d03L1 ARG 60 HG3 0.04 -0.05 0.09 -0.04 1.67 1.71 2d03L1 ARG 60 HD2 0.08 0.09 -0.07 -0.04 3.22 3.28 2d03L1 ARG 60 HD3 0.10 0.34 0.08 -0.04 3.22 3.70 2d03L1 PHE 61 H 0.24 0.66 0.25 -0.55 8.34 8.93 2d03L1 PHE 61 HA 0.26 0.03 0.52 -0.75 4.62 4.68 2d03L1 PHE 61 HB2 0.17 -0.10 -0.25 -0.04 3.15 2.92 2d03L1 PHE 61 HB3 0.04 0.19 -0.13 -0.04 3.06 3.11 2d03L1 PHE 61 HD2 0.04 0.13 -0.03 -0.04 7.28 7.38 2d03L1 PHE 61 HE2 -0.04 -0.00 0.00 -0.04 7.38 7.30 2d03L1 PHE 61 HZ -0.03 -0.02 0.00 -0.04 7.32 7.24 2d03L1 SER 62 H -1.39 0.05 0.10 -0.55 8.46 6.68 2d03L1 SER 62 HA -0.24 -0.01 0.35 -0.75 4.49 3.84 2d03L1 SER 62 HB2 -0.79 0.02 0.07 -0.04 3.95 3.21 2d03L1 SER 62 HB3 -0.31 -0.00 0.04 -0.04 3.93 3.62 2d03L1 GLY 63 H -0.09 0.08 0.15 -0.55 8.43 8.02 2d03L1 GLY 63 HA2 -0.03 -0.05 0.31 -0.51 4.01 3.74 2d03L1 GLY 63 HA3 -0.05 0.07 0.44 -0.51 4.01 3.97 2d03L1 VAL 64 H -0.00 0.34 -0.18 -0.55 8.24 7.85 2d03L1 VAL 64 HA 0.03 0.17 0.86 -0.75 4.13 4.43 2d03L1 VAL 64 HB 0.06 0.03 0.16 -0.04 2.12 2.32 2d03L1 VAL 64 HG13 -0.07 0.02 -0.09 -0.04 0.97 0.79 2d03L1 VAL 64 HG23 0.07 0.02 -0.07 -0.04 0.95 0.92 2d03L1 PRO 65 HA 0.08 -0.01 0.41 -0.51 4.44 4.42 2d03L1 PRO 65 HB2 0.12 -0.12 0.04 -0.04 2.28 2.29 2d03L1 PRO 65 HB3 0.10 0.05 0.12 -0.04 2.02 2.24 2d03L1 PRO 65 HG2 0.51 -0.01 0.09 -0.04 2.03 2.58 2d03L1 PRO 65 HG3 0.22 0.05 0.07 -0.04 2.03 2.34 2d03L1 PRO 65 HD2 0.11 0.14 0.28 -0.04 3.68 4.17 2d03L1 PRO 65 HD3 0.10 0.23 0.18 -0.04 3.65 4.12 2d03L1 ASP 66 H 0.06 0.10 0.19 -0.55 8.40 8.20 2d03L1 ASP 66 HA 0.07 0.23 0.44 -0.75 4.63 4.61 2d03L1 ASP 66 HB2 0.02 -0.04 0.05 -0.04 2.71 2.70 2d03L1 ASP 66 HB3 0.02 0.04 0.15 -0.04 2.70 2.87 2d03L1 ARG 67 H 0.04 -0.01 -0.57 -0.55 8.46 7.36 2d03L1 ARG 67 HA -0.07 0.07 0.48 -0.75 4.34 4.05 2d03L1 ARG 67 HB2 -0.22 -0.21 0.08 -0.04 1.90 1.51 2d03L1 ARG 67 HB3 -0.09 0.01 0.06 -0.04 1.80 1.74 2d03L1 ARG 67 HG2 -0.02 -0.06 -0.03 -0.04 1.67 1.51 2d03L1 ARG 67 HG3 -0.51 0.07 -0.13 -0.04 1.67 1.07 2d03L1 ARG 67 HD2 -0.22 0.08 -0.07 -0.04 3.22 2.96 2d03L1 ARG 67 HD3 -0.08 -0.00 0.01 -0.04 3.22 3.11 2d03L1 PHE 68 H 0.19 0.45 -0.21 -0.55 8.34 8.21 2d03L1 PHE 68 HA -0.06 0.25 0.79 -0.75 4.62 4.85 2d03L1 PHE 68 HB2 0.02 0.15 0.04 -0.04 3.15 3.32 2d03L1 PHE 68 HB3 -0.01 -0.05 -0.13 -0.04 3.06 2.83 2d03L1 PHE 68 HD2 -0.01 0.07 -0.06 -0.04 7.28 7.24 2d03L1 PHE 68 HE2 0.11 -0.01 -0.09 -0.04 7.38 7.35 2d03L1 PHE 68 HZ 0.18 0.02 -0.07 -0.04 7.32 7.41 2d03L1 SER 69 H 0.01 0.44 0.36 -0.55 8.46 8.73 2d03L1 SER 69 HA 0.05 0.12 0.68 -0.75 4.49 4.57 2d03L1 SER 69 HB2 0.01 0.01 0.07 -0.04 3.95 3.99 2d03L1 SER 69 HB3 0.01 0.13 -0.19 -0.04 3.93 3.84 2d03L1 GLY 70 H 0.04 0.22 0.24 -0.55 8.43 8.38 2d03L1 GLY 70 HA2 -0.02 0.24 1.22 -0.51 4.01 4.95 2d03L1 GLY 70 HA3 0.13 0.17 0.46 -0.51 4.01 4.26 2d03L1 SER 71 H 0.17 0.59 0.44 -0.55 8.46 9.12 2d03L1 SER 71 HA 0.10 0.15 0.71 -0.75 4.49 4.70 2d03L1 SER 71 HB2 0.04 -0.11 0.14 -0.04 3.95 3.98 2d03L1 SER 71 HB3 0.03 0.07 -0.18 -0.04 3.93 3.81 2d03L1 GLY 72 H 0.04 0.11 0.18 -0.55 8.43 8.21 2d03L1 GLY 72 HA2 -0.10 -0.03 0.40 -0.51 4.01 3.76 2d03L1 GLY 72 HA3 -0.10 0.29 1.14 -0.51 4.01 4.82 2d03L1 SER 73 H -0.52 0.48 0.35 -0.55 8.46 8.22 2d03L1 SER 73 HA 0.03 0.09 0.41 -0.75 4.49 4.27 2d03L1 SER 73 HB2 -0.01 -0.05 0.12 -0.04 3.95 3.97 2d03L1 SER 73 HB3 -0.02 0.17 -0.16 -0.04 3.93 3.88 2d03L1 GLY 74 H 0.05 0.17 0.07 -0.55 8.43 8.18 2d03L1 GLY 74 HA2 0.05 -0.03 0.41 -0.51 4.01 3.93 2d03L1 GLY 74 HA3 -0.05 0.08 0.45 -0.51 4.01 3.99 2d03L1 THR 75 H -0.13 0.19 0.36 -0.55 8.28 8.16 2d03L1 THR 75 HA 0.17 0.21 1.00 -0.75 4.39 5.01 2d03L1 THR 75 HB 0.04 0.20 0.18 -0.04 4.32 4.69 2d03L1 THR 75 HG23 0.03 0.01 -0.44 -0.04 1.22 0.78 2d03L1 ASP 76 H -0.52 0.44 0.19 -0.55 8.40 7.96 2d03L1 ASP 76 HA -0.09 0.29 1.20 -0.75 4.63 5.28 2d03L1 ASP 76 HB2 -0.20 -0.06 0.19 -0.04 2.71 2.59 2d03L1 ASP 76 HB3 -0.09 0.05 0.04 -0.04 2.70 2.66 2d03L1 PHE 77 H 0.17 0.65 0.40 -0.55 8.34 9.01 2d03L1 PHE 77 HA 0.14 0.23 1.11 -0.75 4.62 5.35 2d03L1 PHE 77 HB2 0.15 -0.03 -0.01 -0.04 3.15 3.23 2d03L1 PHE 77 HB3 0.31 0.09 0.03 -0.04 3.06 3.44 2d03L1 PHE 77 HD2 0.04 0.15 -0.31 -0.04 7.28 7.12 2d03L1 PHE 77 HE2 -0.02 0.03 -0.33 -0.04 7.38 7.02 2d03L1 PHE 77 HZ -0.04 -0.02 -0.35 -0.04 7.32 6.87 2d03L1 THR 78 H 0.35 0.63 0.31 -0.55 8.28 9.02 2d03L1 THR 78 HA 0.21 0.32 1.05 -0.75 4.39 5.22 2d03L1 THR 78 HB 0.05 -0.08 -0.03 -0.04 4.32 4.22 2d03L1 THR 78 HG23 -0.04 0.02 -0.20 -0.04 1.22 0.96 2d03L1 LEU 79 H -0.42 0.72 0.38 -0.55 8.37 8.50 2d03L1 LEU 79 HA -0.49 0.23 1.00 -0.75 4.35 4.33 2d03L1 LEU 79 HB2 -2.96 -0.04 -0.03 -0.04 1.64 -1.43 2d03L1 LEU 79 HB3 -1.30 -0.04 0.09 -0.04 1.64 0.36 2d03L1 LEU 79 HG -0.36 0.05 -0.31 -0.04 1.64 0.98 2d03L1 LEU 79 HD13 -0.35 0.03 -0.14 -0.04 0.93 0.44 2d03L1 LEU 79 HD23 -0.30 -0.02 -0.16 -0.04 0.89 0.37 2d03L1 THR 80 H -0.18 0.72 0.38 -0.55 8.28 8.65 2d03L1 THR 80 HA -0.19 0.29 1.18 -0.75 4.39 4.92 2d03L1 THR 80 HB -0.09 0.03 0.07 -0.04 4.32 4.29 2d03L1 THR 80 HG23 -0.10 -0.00 -0.25 -0.04 1.22 0.82 2d03L1 ILE 81 H -0.21 0.70 0.26 -0.55 8.25 8.45 2d03L1 ILE 81 HA -0.44 0.29 0.82 -0.75 4.18 4.09 2d03L1 ILE 81 HB -0.27 -0.07 0.11 -0.04 1.89 1.62 2d03L1 ILE 81 HG12 -0.54 0.05 -0.23 -0.04 1.49 0.73 2d03L1 ILE 81 HG13 -0.32 -0.01 -0.27 -0.04 1.21 0.58 2d03L1 ILE 81 HG23 -0.61 -0.03 -0.25 -0.04 0.93 0.00 2d03L1 ILE 81 HD13 -0.24 -0.00 -0.13 -0.04 0.88 0.47 2d03L1 SER 82 H -0.19 0.63 0.15 -0.55 8.46 8.50 2d03L1 SER 82 HA -0.10 0.01 0.44 -0.75 4.49 4.08 2d03L1 SER 82 HB2 -0.07 -0.02 0.03 -0.04 3.95 3.85 2d03L1 SER 82 HB3 -0.08 0.06 0.11 -0.04 3.93 3.98 2d03L1 ARG 83 H -0.16 0.05 -0.21 -0.55 8.46 7.59 2d03L1 ARG 83 HA -0.08 0.46 0.61 -0.75 4.34 4.58 2d03L1 ARG 83 HB2 -0.05 0.07 0.06 -0.04 1.90 1.94 2d03L1 ARG 83 HB3 -0.06 -0.01 -0.17 -0.04 1.80 1.52 2d03L1 ARG 83 HG2 -0.08 -0.09 0.10 -0.04 1.67 1.55 2d03L1 ARG 83 HG3 -0.05 -0.02 0.02 -0.04 1.67 1.57 2d03L1 ARG 83 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.10 2d03L1 ARG 83 HD3 -0.03 0.05 -0.02 -0.04 3.22 3.17 2d03L1 VAL 84 H -0.08 0.91 -0.05 -0.55 8.24 8.47 2d03L1 VAL 84 HA -0.11 -0.01 0.32 -0.75 4.13 3.57 2d03L1 VAL 84 HB -0.04 -0.08 -0.02 -0.04 2.12 1.94 2d03L1 VAL 84 HG13 -0.00 -0.01 -0.32 -0.04 0.97 0.59 2d03L1 VAL 84 HG23 -0.09 0.12 -0.18 -0.04 0.95 0.76 2d03L1 GLU 85 H -0.01 0.19 0.18 -0.55 8.60 8.41 2d03L1 GLU 85 HA -0.00 0.17 0.86 -0.75 4.29 4.57 2d03L1 GLU 85 HB2 0.04 -0.03 0.04 -0.04 2.09 2.09 2d03L1 GLU 85 HB3 0.02 -0.04 0.11 -0.04 1.99 2.03 2d03L1 GLU 85 HG2 -0.02 0.11 -0.27 -0.04 2.34 2.12 2d03L1 GLU 85 HG3 -0.03 0.11 -0.04 -0.04 2.34 2.35 2d03L1 ALA 86 H 0.02 0.19 0.14 -0.55 8.40 8.21 2d03L1 ALA 86 HA 0.03 0.10 0.36 -0.75 4.34 4.08 2d03L1 ALA 86 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 2d03L1 GLU 87 H 0.05 0.04 -0.21 -0.55 8.60 7.93 2d03L1 GLU 87 HA 0.05 0.13 0.36 -0.75 4.29 4.08 2d03L1 GLU 87 HB2 0.07 0.07 0.05 -0.04 2.09 2.25 2d03L1 GLU 87 HB3 0.05 0.00 0.08 -0.04 1.99 2.08 2d03L1 GLU 87 HG2 0.09 0.00 -0.12 -0.04 2.34 2.26 2d03L1 GLU 87 HG3 0.07 0.05 -0.02 -0.04 2.34 2.39 2d03L1 ASP 88 H 0.10 0.51 -0.60 -0.55 8.40 7.87 2d03L1 ASP 88 HA 0.28 0.13 0.58 -0.75 4.63 4.86 2d03L1 ASP 88 HB2 0.12 0.09 0.02 -0.04 2.71 2.89 2d03L1 ASP 88 HB3 0.33 -0.02 0.01 -0.04 2.70 2.98 2d03L1 LEU 89 H 0.10 0.46 -0.15 -0.55 8.37 8.22 2d03L1 LEU 89 HA 0.16 0.02 0.41 -0.75 4.35 4.18 2d03L1 LEU 89 HB2 0.06 0.03 0.15 -0.04 1.64 1.83 2d03L1 LEU 89 HB3 0.07 0.03 0.08 -0.04 1.64 1.77 2d03L1 LEU 89 HG 0.06 0.03 0.10 -0.04 1.64 1.79 2d03L1 LEU 89 HD13 0.03 -0.04 0.01 -0.04 0.93 0.89 2d03L1 LEU 89 HD23 0.07 -0.03 -0.32 -0.04 0.89 0.58 2d03L1 GLY 90 H 0.14 0.36 0.41 -0.55 8.43 8.79 2d03L1 GLY 90 HA2 0.03 -0.04 0.37 -0.51 4.01 3.86 2d03L1 GLY 90 HA3 -0.03 0.14 0.51 -0.51 4.01 4.12 2d03L1 VAL 91 H -0.06 0.73 0.36 -0.55 8.24 8.71 2d03L1 VAL 91 HA 0.00 0.28 1.16 -0.75 4.13 4.82 2d03L1 VAL 91 HB -0.02 -0.02 0.12 -0.04 2.12 2.16 2d03L1 VAL 91 HG13 -0.52 0.00 -0.24 -0.04 0.97 0.17 2d03L1 VAL 91 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.80 2d03L1 TYR 92 H 0.16 0.71 0.40 -0.55 8.29 9.01 2d03L1 TYR 92 HA 0.17 0.32 1.05 -0.75 4.56 5.35 2d03L1 TYR 92 HB2 0.11 -0.01 0.13 -0.04 3.06 3.24 2d03L1 TYR 92 HB3 0.29 -0.03 -0.02 -0.04 2.98 3.18 2d03L1 TYR 92 HD2 0.10 0.03 -0.09 -0.04 7.15 7.14 2d03L1 TYR 92 HE2 0.14 0.02 -0.09 -0.04 6.85 6.87 2d03L1 TYR 93 H 0.51 0.66 0.34 -0.55 8.29 9.26 2d03L1 TYR 93 HA 0.28 0.06 0.94 -0.75 4.56 5.09 2d03L1 TYR 93 HB2 0.28 -0.07 -0.02 -0.04 3.06 3.22 2d03L1 TYR 93 HB3 0.31 0.09 -0.04 -0.04 2.98 3.30 2d03L1 TYR 93 HD2 0.09 0.07 -0.23 -0.04 7.15 7.03 2d03L1 TYR 93 HE2 -0.01 0.07 -0.20 -0.04 6.85 6.66 2d03L1 CYS 94 H 0.16 0.05 0.18 -0.55 8.50 8.34 2d03L1 CYS 94 HA -0.52 0.33 1.04 -0.75 4.58 4.68 2d03L1 CYS 94 HB2 -0.79 0.04 0.03 -0.04 2.97 2.21 2d03L1 CYS 94 HB3 -1.80 0.04 -0.01 -0.04 2.97 1.16 2d03L1 PHE 95 H -0.16 0.63 0.31 -0.55 8.34 8.57 2d03L1 PHE 95 HA -0.31 0.27 0.88 -0.75 4.62 4.70 2d03L1 PHE 95 HB2 -0.16 0.04 -0.25 -0.04 3.15 2.74 2d03L1 PHE 95 HB3 0.22 -0.08 -0.09 -0.04 3.06 3.07 2d03L1 PHE 95 HD2 -0.89 -0.03 -0.27 -0.04 7.28 6.06 2d03L1 PHE 95 HE2 -0.38 -0.01 -0.23 -0.04 7.38 6.72 2d03L1 PHE 95 HZ -0.20 -0.03 -0.11 -0.04 7.32 6.94 2d03L1 GLN 96 H -0.70 0.70 0.33 -0.55 8.47 8.25 2d03L1 GLN 96 HA -0.54 0.34 1.21 -0.75 4.36 4.62 2d03L1 GLN 96 HB2 -0.31 -0.04 0.12 -0.04 2.15 1.88 2d03L1 GLN 96 HB3 -0.34 -0.02 -0.01 -0.04 2.02 1.61 2d03L1 GLN 96 HG2 -0.14 0.03 -0.03 -0.04 2.40 2.21 2d03L1 GLN 96 HG3 -0.29 0.11 0.22 -0.04 2.39 2.39 2d03L1 GLN 96 HE21 -0.06 0.53 0.09 -0.04 6.97 7.48 2d03L1 GLN 96 HE22 -0.11 0.03 0.14 -0.04 7.69 7.71 2d03L1 SER 97 H -0.32 0.56 0.23 -0.55 8.46 8.39 2d03L1 SER 97 HA -0.36 0.20 0.83 -0.75 4.49 4.41 2d03L1 SER 97 HB2 -0.19 0.00 0.15 -0.04 3.95 3.87 2d03L1 SER 97 HB3 -0.28 0.03 -0.08 -0.04 3.93 3.56 2d03L1 SER 98 H -0.24 0.13 -0.01 -0.55 8.46 7.79 2d03L1 SER 98 HA 0.10 0.09 0.71 -0.75 4.49 4.64 2d03L1 SER 98 HB2 -0.38 0.01 0.05 -0.04 3.95 3.60 2d03L1 SER 98 HB3 -0.66 0.05 -0.14 -0.04 3.93 3.14 2d03L1 HIS 99 H -0.17 0.12 -0.12 -0.55 8.41 7.69 2d03L1 HIS 99 HA 0.04 0.13 0.78 -0.75 4.63 4.81 2d03L1 HIS 99 HB2 -0.03 0.00 -0.07 -0.04 3.26 3.12 2d03L1 HIS 99 HB3 -0.01 0.09 -0.06 -0.04 3.20 3.18 2d03L1 HIS 99 HD2 -0.02 -0.02 -0.19 -0.04 6.97 6.70 2d03L1 HIS 99 HE1 -0.01 -0.03 -0.06 -0.04 7.75 7.60 2d03L1 VAL 100 H 0.09 0.15 0.05 -0.55 8.24 7.98 2d03L1 VAL 100 HA 0.01 -0.04 0.49 -0.75 4.13 3.84 2d03L1 VAL 100 HB 0.04 0.01 0.09 -0.04 2.12 2.21 2d03L1 VAL 100 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 2d03L1 VAL 100 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.86 2d03L1 PRO 101 HA 0.01 -0.07 0.43 -0.51 4.44 4.30 2d03L1 PRO 101 HB2 0.03 0.14 0.00 -0.04 2.28 2.41 2d03L1 PRO 101 HB3 0.02 -0.02 0.10 -0.04 2.02 2.08 2d03L1 PRO 101 HG2 0.02 0.06 0.03 -0.04 2.03 2.09 2d03L1 PRO 101 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 2d03L1 PRO 101 HD2 0.02 0.08 0.17 -0.04 3.68 3.90 2d03L1 PRO 101 HD3 0.02 0.06 0.26 -0.04 3.65 3.95 2d03L1 LEU 102 H 0.00 0.01 0.18 -0.55 8.37 8.02 2d03L1 LEU 102 HA -0.20 0.21 0.66 -0.75 4.35 4.27 2d03L1 LEU 102 HB2 0.12 -0.04 0.10 -0.04 1.64 1.78 2d03L1 LEU 102 HB3 -0.23 0.07 0.13 -0.04 1.64 1.57 2d03L1 LEU 102 HG 0.00 -0.09 0.13 -0.04 1.64 1.65 2d03L1 LEU 102 HD13 0.07 -0.00 0.01 -0.04 0.93 0.96 2d03L1 LEU 102 HD23 -0.10 0.01 -0.12 -0.04 0.89 0.64 2d03L1 THR 103 H -0.31 0.32 0.39 -0.55 8.28 8.13 2d03L1 THR 103 HA 0.08 0.15 0.98 -0.75 4.39 4.85 2d03L1 THR 103 HB 0.04 0.03 0.09 -0.04 4.32 4.44 2d03L1 THR 103 HG23 0.01 0.12 -0.19 -0.04 1.22 1.12 2d03L1 PHE 104 H 0.32 0.18 0.22 -0.55 8.34 8.51 2d03L1 PHE 104 HA 0.17 0.18 1.03 -0.75 4.62 5.24 2d03L1 PHE 104 HB2 0.01 -0.02 0.11 -0.04 3.15 3.21 2d03L1 PHE 104 HB3 0.05 0.11 0.10 -0.04 3.06 3.28 2d03L1 PHE 104 HD2 -0.01 0.02 -0.07 -0.04 7.28 7.17 2d03L1 PHE 104 HE2 -0.57 -0.01 -0.13 -0.04 7.38 6.63 2d03L1 PHE 104 HZ -0.83 -0.01 -0.11 -0.04 7.32 6.33 2d03L1 GLY 105 H 0.25 0.46 0.29 -0.55 8.43 8.89 2d03L1 GLY 105 HA2 0.12 0.22 0.59 -0.51 4.01 4.43 2d03L1 GLY 105 HA3 0.14 -0.11 0.35 -0.51 4.01 3.89 2d03L1 ALA 106 H 0.13 0.11 0.23 -0.55 8.40 8.32 2d03L1 ALA 106 HA 0.19 0.14 0.53 -0.75 4.34 4.44 2d03L1 ALA 106 HB3 0.08 0.01 0.19 -0.04 1.41 1.65 2d03L1 GLY 107 H 0.16 -0.16 -0.31 -0.55 8.43 7.57 2d03L1 GLY 107 HA2 -0.27 0.27 0.48 -0.51 4.01 3.99 2d03L1 GLY 107 HA3 -0.48 0.12 0.55 -0.51 4.01 3.68 2d03L1 THR 108 H -0.05 0.49 0.32 -0.55 8.28 8.49 2d03L1 THR 108 HA 0.03 0.33 0.91 -0.75 4.39 4.91 2d03L1 THR 108 HB 0.16 -0.13 0.09 -0.04 4.32 4.39 2d03L1 THR 108 HG23 0.05 -0.03 -0.42 -0.04 1.22 0.78 2d03L1 LYS 109 H 0.03 0.61 0.27 -0.55 8.42 8.77 2d03L1 LYS 109 HA 0.07 0.23 1.06 -0.75 4.32 4.92 2d03L1 LYS 109 HB2 0.02 0.02 0.07 -0.04 1.87 1.94 2d03L1 LYS 109 HB3 0.04 -0.10 0.18 -0.04 1.79 1.87 2d03L1 LYS 109 HG2 0.09 -0.07 -0.26 -0.04 1.46 1.18 2d03L1 LYS 109 HG3 0.07 0.18 -0.08 -0.04 1.46 1.59 2d03L1 LYS 109 HD2 0.06 -0.00 -0.07 -0.04 1.69 1.63 2d03L1 LYS 109 HD3 0.04 0.01 -0.03 -0.04 1.68 1.65 2d03L1 LYS 109 HE2 0.11 -0.03 -0.01 -0.04 2.99 3.02 2d03L1 LYS 109 HE3 0.10 -0.03 -0.03 -0.04 2.99 2.99 2d03L1 LEU 110 H 0.18 0.83 0.45 -0.55 8.37 9.29 2d03L1 LEU 110 HA 0.08 0.19 0.75 -0.75 4.35 4.62 2d03L1 LEU 110 HB2 0.27 0.00 0.07 -0.04 1.64 1.94 2d03L1 LEU 110 HB3 0.28 -0.12 0.25 -0.04 1.64 2.01 2d03L1 LEU 110 HG 0.08 -0.01 -0.20 -0.04 1.64 1.47 2d03L1 LEU 110 HD13 -0.03 0.04 -0.05 -0.04 0.93 0.85 2d03L1 LEU 110 HD23 0.07 -0.00 -0.22 -0.04 0.89 0.69 2d03L1 GLU 111 H 0.09 0.56 0.22 -0.55 8.60 8.92 2d03L1 GLU 111 HA 0.10 0.16 0.90 -0.75 4.29 4.70 2d03L1 GLU 111 HB2 0.17 -0.00 -0.02 -0.04 2.09 2.20 2d03L1 GLU 111 HB3 0.13 -0.00 -0.20 -0.04 1.99 1.87 2d03L1 GLU 111 HG2 0.19 -0.10 -0.41 -0.04 2.34 1.98 2d03L1 GLU 111 HG3 0.26 0.13 -0.13 -0.04 2.34 2.56 2d03L1 LEU 112 H 0.07 0.15 0.14 -0.55 8.37 8.19 2d03L1 LEU 112 HA 0.04 0.27 0.80 -0.75 4.35 4.69 2d03L1 LEU 112 HB2 0.01 -0.05 0.08 -0.04 1.64 1.64 2d03L1 LEU 112 HB3 -0.01 0.00 0.15 -0.04 1.64 1.74 2d03L1 LEU 112 HG -0.04 0.24 -0.12 -0.04 1.64 1.68 2d03L1 LEU 112 HD13 -0.00 0.02 0.10 -0.04 0.93 1.00 2d03L1 LEU 112 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 2d03L1 LYS 113 H 0.02 0.56 0.25 -0.55 8.42 8.70 2d03L1 LYS 113 HA 0.04 0.16 0.78 -0.75 4.32 4.55 2d03L1 LYS 113 HB2 0.04 0.05 0.01 -0.04 1.87 1.92 2d03L1 LYS 113 HB3 0.14 -0.04 -0.05 -0.04 1.79 1.80 2d03L1 LYS 113 HG2 0.03 -0.00 -0.49 -0.04 1.46 0.96 2d03L1 LYS 113 HG3 0.00 -0.03 -0.24 -0.04 1.46 1.15 2d03L1 LYS 113 HD2 0.04 -0.00 -0.13 -0.04 1.69 1.55 2d03L1 LYS 113 HD3 0.07 0.03 -0.17 -0.04 1.68 1.57 2d03L1 LYS 113 HE2 0.02 -0.03 -0.17 -0.04 2.99 2.77 2d03L1 LYS 113 HE3 0.01 -0.06 -0.09 -0.04 2.99 2.81 2d03L1 ARG 114 H -0.52 0.34 0.19 -0.55 8.46 7.92 2d03L1 ARG 114 HA -0.16 0.04 0.48 -0.75 4.34 3.94 2d03L1 ARG 114 HB2 -0.22 -0.06 0.09 -0.04 1.90 1.67 2d03L1 ARG 114 HB3 -0.24 0.09 -0.16 -0.04 1.80 1.46 2d03L1 ARG 114 HG2 -0.47 0.12 -0.15 -0.04 1.67 1.13 2d03L1 ARG 114 HG3 -1.51 -0.17 -0.09 -0.04 1.67 -0.14 2d03L1 ARG 114 HD2 -0.38 -0.13 -0.21 -0.04 3.22 2.46 2d03L1 ARG 114 HD3 -0.34 0.52 -0.32 -0.04 3.22 3.04 2d03L1 ALA 115 H -0.10 0.10 0.10 -0.55 8.40 7.94 2d03L1 ALA 115 HA 0.00 -0.02 0.44 -0.75 4.34 4.01 2d03L1 ALA 115 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 2d03L1 ASP 116 H 0.10 0.00 0.18 -0.55 8.40 8.14 2d03L1 ASP 116 HA 0.41 0.16 0.38 -0.75 4.63 4.82 2d03L1 ASP 116 HB2 0.13 -0.08 0.14 -0.04 2.71 2.86 2d03L1 ASP 116 HB3 0.22 0.01 0.08 -0.04 2.70 2.97 2d03L1 ALA 117 H 0.35 0.67 0.38 -0.55 8.40 9.25 2d03L1 ALA 117 HA 0.12 0.05 0.72 -0.75 4.34 4.48 2d03L1 ALA 117 HB3 0.12 0.03 -0.05 -0.04 1.41 1.47 2d03L1 ALA 118 H 0.09 0.11 0.13 -0.55 8.40 8.18 2d03L1 ALA 118 HA -0.02 0.03 0.53 -0.75 4.34 4.13 2d03L1 ALA 118 HB3 0.05 0.01 0.05 -0.04 1.41 1.48 2d03L1 PRO 119 HA 0.14 0.30 0.31 -0.51 4.44 4.68 2d03L1 PRO 119 HB2 -0.07 -0.04 -0.22 -0.04 2.28 1.91 2d03L1 PRO 119 HB3 -0.34 0.03 -0.14 -0.04 2.02 1.52 2d03L1 PRO 119 HG2 -0.10 0.00 -0.01 -0.04 2.03 1.88 2d03L1 PRO 119 HG3 -0.27 0.01 -0.08 -0.04 2.03 1.64 2d03L1 PRO 119 HD2 -0.08 0.05 0.16 -0.04 3.68 3.77 2d03L1 PRO 119 HD3 -0.46 0.13 0.13 -0.04 3.65 3.40 2d03L1 THR 120 H 0.11 0.66 0.24 -0.55 8.28 8.73 2d03L1 THR 120 HA 0.04 0.11 0.73 -0.75 4.39 4.51 2d03L1 THR 120 HB 0.08 -0.10 0.18 -0.04 4.32 4.44 2d03L1 THR 120 HG23 0.05 -0.01 -0.11 -0.04 1.22 1.11 2d03L1 VAL 121 H 0.01 0.21 0.09 -0.55 8.24 8.00 2d03L1 VAL 121 HA 0.06 0.43 1.08 -0.75 4.13 4.94 2d03L1 VAL 121 HB -0.03 -0.03 0.01 -0.04 2.12 2.02 2d03L1 VAL 121 HG13 -0.08 0.01 -0.18 -0.04 0.97 0.67 2d03L1 VAL 121 HG23 -0.05 0.03 -0.19 -0.04 0.95 0.70 2d03L1 SER 122 H 0.12 0.55 0.33 -0.55 8.46 8.91 2d03L1 SER 122 HA -0.07 0.15 0.90 -0.75 4.49 4.71 2d03L1 SER 122 HB2 0.45 -0.08 0.10 -0.04 3.95 4.36 2d03L1 SER 122 HB3 -0.09 0.05 0.01 -0.04 3.93 3.86 2d03L1 ILE 123 H -0.23 0.18 0.16 -0.55 8.25 7.81 2d03L1 ILE 123 HA 0.02 0.26 1.11 -0.75 4.18 4.83 2d03L1 ILE 123 HB -0.02 -0.03 -0.10 -0.04 1.89 1.70 2d03L1 ILE 123 HG12 0.44 0.00 -0.29 -0.04 1.49 1.60 2d03L1 ILE 123 HG13 0.32 0.06 -0.08 -0.04 1.21 1.47 2d03L1 ILE 123 HG23 0.08 -0.02 -0.20 -0.04 0.93 0.75 2d03L1 ILE 123 HD13 0.29 -0.02 -0.24 -0.04 0.88 0.86 2d03L1 PHE 124 H 0.25 0.66 0.30 -0.55 8.34 8.99 2d03L1 PHE 124 HA -0.09 0.20 0.98 -0.75 4.62 4.96 2d03L1 PHE 124 HB2 -0.05 -0.09 0.10 -0.04 3.15 3.07 2d03L1 PHE 124 HB3 -0.05 0.07 0.01 -0.04 3.06 3.04 2d03L1 PHE 124 HD2 -0.03 0.06 -0.15 -0.04 7.28 7.12 2d03L1 PHE 124 HE2 0.25 -0.03 -0.10 -0.04 7.38 7.45 2d03L1 PHE 124 HZ 0.15 -0.03 -0.08 -0.04 7.32 7.33 2d03L1 PRO 125 HA -0.29 0.07 0.53 -0.51 4.44 4.24 2d03L1 PRO 125 HB2 -0.31 0.10 -0.04 -0.04 2.28 1.99 2d03L1 PRO 125 HB3 -0.67 0.02 0.07 -0.04 2.02 1.40 2d03L1 PRO 125 HG2 -0.58 0.04 0.03 -0.04 2.03 1.47 2d03L1 PRO 125 HG3 -2.21 0.00 -0.05 -0.04 2.03 -0.27 2d03L1 PRO 125 HD2 -0.17 0.08 0.17 -0.04 3.68 3.71 2d03L1 PRO 125 HD3 -0.35 0.19 0.16 -0.04 3.65 3.62 2d03L1 PRO 126 HA -0.17 0.09 0.53 -0.51 4.44 4.37 2d03L1 PRO 126 HB2 -0.36 0.04 0.02 -0.04 2.28 1.95 2d03L1 PRO 126 HB3 -0.29 -0.14 0.16 -0.04 2.02 1.71 2d03L1 PRO 126 HG2 -1.36 0.02 -0.02 -0.04 2.03 0.63 2d03L1 PRO 126 HG3 -0.49 0.07 -0.22 -0.04 2.03 1.35 2d03L1 PRO 126 HD2 -0.49 0.09 0.15 -0.04 3.68 3.39 2d03L1 PRO 126 HD3 -0.30 0.09 0.16 -0.04 3.65 3.55 2d03L1 SER 127 H -0.10 0.05 0.21 -0.55 8.46 8.08 2d03L1 SER 127 HA -0.05 0.17 0.52 -0.75 4.49 4.38 2d03L1 SER 127 HB2 -0.04 -0.04 0.16 -0.04 3.95 3.99 2d03L1 SER 127 HB3 -0.05 0.15 0.16 -0.04 3.93 4.15 2d03L1 SER 128 H -0.03 0.20 0.19 -0.55 8.46 8.27 2d03L1 SER 128 HA -0.02 0.16 0.48 -0.75 4.49 4.36 2d03L1 SER 128 HB2 -0.00 0.04 0.07 -0.04 3.95 4.01 2d03L1 SER 128 HB3 -0.00 0.10 0.13 -0.04 3.93 4.11 2d03L1 GLU 129 H -0.03 0.06 -0.14 -0.55 8.60 7.95 2d03L1 GLU 129 HA -0.02 0.11 0.33 -0.75 4.29 3.97 2d03L1 GLU 129 HB2 -0.03 -0.07 0.06 -0.04 2.09 2.01 2d03L1 GLU 129 HB3 -0.02 0.07 -0.03 -0.04 1.99 1.98 2d03L1 GLU 129 HG2 -0.02 0.06 0.02 -0.04 2.34 2.36 2d03L1 GLU 129 HG3 -0.01 0.05 0.03 -0.04 2.34 2.37 2d03L1 GLN 130 H -0.05 0.06 -0.28 -0.55 8.47 7.66 2d03L1 GLN 130 HA -0.04 0.07 0.40 -0.75 4.36 4.04 2d03L1 GLN 130 HB2 -0.06 -0.03 0.05 -0.04 2.15 2.06 2d03L1 GLN 130 HB3 -0.09 0.07 0.06 -0.04 2.02 2.02 2d03L1 GLN 130 HG2 -0.08 0.24 -0.51 -0.04 2.40 2.00 2d03L1 GLN 130 HG3 -0.06 -0.00 -0.08 -0.04 2.39 2.20 2d03L1 GLN 130 HE21 -0.09 0.04 -0.19 -0.04 6.97 6.69 2d03L1 GLN 130 HE22 -0.07 0.02 -0.17 -0.04 7.69 7.43 2d03L1 LEU 131 H -0.05 0.34 -0.29 -0.55 8.37 7.82 2d03L1 LEU 131 HA -0.04 0.21 0.49 -0.75 4.35 4.26 2d03L1 LEU 131 HB2 -0.01 0.02 0.21 -0.04 1.64 1.82 2d03L1 LEU 131 HB3 0.02 -0.03 0.02 -0.04 1.64 1.60 2d03L1 LEU 131 HG -0.11 0.08 -0.04 -0.04 1.64 1.53 2d03L1 LEU 131 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.85 2d03L1 LEU 131 HD23 -0.07 0.05 0.02 -0.04 0.89 0.84 2d03L1 THR 132 H -0.01 0.61 -0.13 -0.55 8.28 8.20 2d03L1 THR 132 HA -0.00 0.01 0.38 -0.75 4.39 4.02 2d03L1 THR 132 HB -0.01 0.17 0.14 -0.04 4.32 4.58 2d03L1 THR 132 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.09 2d03L1 SER 133 H -0.02 0.26 -0.36 -0.55 8.46 7.80 2d03L1 SER 133 HA -0.01 0.04 0.45 -0.75 4.49 4.21 2d03L1 SER 133 HB2 -0.03 0.07 0.09 -0.04 3.95 4.05 2d03L1 SER 133 HB3 -0.02 -0.06 0.11 -0.04 3.93 3.92 2d03L1 GLY 134 H -0.01 0.47 -0.51 -0.55 8.43 7.83 2d03L1 GLY 134 HA2 -0.00 0.00 0.31 -0.51 4.01 3.81 2d03L1 GLY 134 HA3 -0.01 0.09 0.72 -0.51 4.01 4.30 2d03L1 GLY 135 H -0.03 0.50 0.05 -0.55 8.43 8.40 2d03L1 GLY 135 HA2 -0.03 0.13 0.98 -0.51 4.01 4.58 2d03L1 GLY 135 HA3 -0.04 -0.00 0.23 -0.51 4.01 3.68 2d03L1 ALA 136 H -0.08 0.34 0.09 -0.55 8.40 8.21 2d03L1 ALA 136 HA -0.21 0.04 0.60 -0.75 4.34 4.02 2d03L1 ALA 136 HB3 -0.22 0.03 -0.23 -0.04 1.41 0.95 2d03L1 SER 137 H -0.20 0.17 0.12 -0.55 8.46 8.01 2d03L1 SER 137 HA -0.19 0.32 1.03 -0.75 4.49 4.90 2d03L1 SER 137 HB2 -0.12 -0.08 0.05 -0.04 3.95 3.76 2d03L1 SER 137 HB3 -0.13 0.05 -0.12 -0.04 3.93 3.69 2d03L1 VAL 138 H -0.30 0.79 0.30 -0.55 8.24 8.47 2d03L1 VAL 138 HA -0.07 0.25 0.98 -0.75 4.13 4.54 2d03L1 VAL 138 HB -0.52 -0.09 0.12 -0.04 2.12 1.60 2d03L1 VAL 138 HG13 0.51 0.00 -0.14 -0.04 0.97 1.31 2d03L1 VAL 138 HG23 -0.19 0.01 -0.10 -0.04 0.95 0.63 2d03L1 VAL 139 H 0.10 0.55 0.23 -0.55 8.24 8.57 2d03L1 VAL 139 HA 0.06 0.27 1.21 -0.75 4.13 4.92 2d03L1 VAL 139 HB -0.07 -0.01 0.02 -0.04 2.12 2.02 2d03L1 VAL 139 HG13 -0.52 -0.00 -0.18 -0.04 0.97 0.23 2d03L1 VAL 139 HG23 -0.10 0.00 -0.24 -0.04 0.95 0.58 2d03L1 CYS 140 H 0.09 0.71 0.40 -0.55 8.50 9.15 2d03L1 CYS 140 HA 0.05 0.32 1.14 -0.75 4.58 5.34 2d03L1 CYS 140 HB2 -0.07 -0.04 -0.13 -0.04 2.97 2.69 2d03L1 CYS 140 HB3 0.01 -0.04 0.10 -0.04 2.97 3.00 2d03L1 PHE 141 H 0.14 0.58 0.35 -0.55 8.34 8.86 2d03L1 PHE 141 HA 0.07 0.22 1.12 -0.75 4.62 5.28 2d03L1 PHE 141 HB2 0.18 -0.02 0.15 -0.04 3.15 3.42 2d03L1 PHE 141 HB3 0.10 -0.01 0.03 -0.04 3.06 3.13 2d03L1 PHE 141 HD2 0.21 0.04 -0.03 -0.04 7.28 7.46 2d03L1 PHE 141 HE2 -0.26 -0.00 -0.10 -0.04 7.38 6.98 2d03L1 PHE 141 HZ -0.12 -0.01 -0.10 -0.04 7.32 7.05 2d03L1 LEU 142 H 0.23 0.81 0.28 -0.55 8.37 9.14 2d03L1 LEU 142 HA 0.08 0.21 0.71 -0.75 4.35 4.60 2d03L1 LEU 142 HB2 0.08 -0.04 0.13 -0.04 1.64 1.77 2d03L1 LEU 142 HB3 -0.13 0.01 -0.04 -0.04 1.64 1.43 2d03L1 LEU 142 HG -0.09 0.04 -0.20 -0.04 1.64 1.35 2d03L1 LEU 142 HD13 -0.05 -0.04 -0.57 -0.04 0.93 0.22 2d03L1 LEU 142 HD23 -0.17 -0.00 -0.20 -0.04 0.89 0.48 2d03L1 ASN 143 H 0.16 0.77 0.18 -0.55 8.53 9.10 2d03L1 ASN 143 HA 0.22 0.08 1.11 -0.75 4.76 5.41 2d03L1 ASN 143 HB2 0.10 0.08 0.10 -0.04 2.88 3.11 2d03L1 ASN 143 HB3 0.06 -0.00 0.02 -0.04 2.79 2.82 2d03L1 ASN 143 HD21 -0.16 -0.01 -0.06 -0.04 7.03 6.76 2d03L1 ASN 143 HD22 0.02 0.04 -0.05 -0.04 7.74 7.71 2d03L1 ASN 144 H 0.07 0.06 0.15 -0.55 8.53 8.27 2d03L1 ASN 144 HA -0.01 -0.01 0.31 -0.75 4.76 4.30 2d03L1 ASN 144 HB2 0.06 0.11 -0.13 -0.04 2.88 2.88 2d03L1 ASN 144 HB3 0.03 0.03 0.12 -0.04 2.79 2.93 2d03L1 ASN 144 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.90 2d03L1 ASN 144 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.69 2d03L1 PHE 145 H -0.23 0.54 0.14 -0.55 8.34 8.23 2d03L1 PHE 145 HA 0.02 0.29 0.69 -0.75 4.62 4.86 2d03L1 PHE 145 HB2 -0.43 0.10 0.01 -0.04 3.15 2.78 2d03L1 PHE 145 HB3 -0.12 -0.08 -0.38 -0.04 3.06 2.43 2d03L1 PHE 145 HD2 0.03 0.08 -0.37 -0.04 7.28 6.98 2d03L1 PHE 145 HE2 0.13 0.09 -0.16 -0.04 7.38 7.40 2d03L1 PHE 145 HZ 0.30 -0.01 -0.23 -0.04 7.32 7.34 2d03L1 TYR 146 H 0.31 0.59 0.27 -0.55 8.29 8.91 2d03L1 TYR 146 HA 0.32 -0.06 0.38 -0.75 4.56 4.44 2d03L1 TYR 146 HB2 0.08 0.09 -0.26 -0.04 3.06 2.93 2d03L1 TYR 146 HB3 0.13 0.07 -0.04 -0.04 2.98 3.09 2d03L1 TYR 146 HD2 0.12 0.03 -0.21 -0.04 7.15 7.05 2d03L1 TYR 146 HE2 0.13 0.02 0.00 -0.04 6.85 6.96 2d03L1 PRO 147 HA -1.21 0.13 0.34 -0.51 4.44 3.19 2d03L1 PRO 147 HB2 -0.24 -0.09 0.11 -0.04 2.28 2.02 2d03L1 PRO 147 HB3 -0.43 0.08 0.13 -0.04 2.02 1.76 2d03L1 PRO 147 HG2 -0.08 0.04 0.05 -0.04 2.03 2.00 2d03L1 PRO 147 HG3 -0.07 0.05 0.10 -0.04 2.03 2.07 2d03L1 PRO 147 HD2 0.07 0.07 0.41 -0.04 3.68 4.18 2d03L1 PRO 147 HD3 0.13 0.11 0.23 -0.04 3.65 4.08 2d03L1 LYS 148 H -0.40 0.13 0.09 -0.55 8.42 7.69 2d03L1 LYS 148 HA -0.01 0.13 0.28 -0.75 4.32 3.97 2d03L1 LYS 148 HB2 -0.57 0.03 0.03 -0.04 1.87 1.32 2d03L1 LYS 148 HB3 -2.02 0.02 0.06 -0.04 1.79 -0.20 2d03L1 LYS 148 HG2 -0.39 -0.09 0.08 -0.04 1.46 1.02 2d03L1 LYS 148 HG3 -0.29 0.02 -0.16 -0.04 1.46 0.99 2d03L1 LYS 148 HD2 -0.42 0.03 -0.04 -0.04 1.69 1.22 2d03L1 LYS 148 HD3 -0.72 0.01 -0.01 -0.04 1.68 0.92 2d03L1 LYS 148 HE2 -0.14 -0.02 -0.02 -0.04 2.99 2.77 2d03L1 LYS 148 HE3 -0.17 -0.01 -0.04 -0.04 2.99 2.73 2d03L1 ASP 149 H -0.05 -0.03 -0.29 -0.55 8.40 7.48 2d03L1 ASP 149 HA -0.01 0.04 0.43 -0.75 4.63 4.34 2d03L1 ASP 149 HB2 -0.05 -0.03 0.06 -0.04 2.71 2.64 2d03L1 ASP 149 HB3 -0.03 0.04 -0.01 -0.04 2.70 2.66 2d03L1 ILE 150 H 0.10 0.25 0.25 -0.55 8.25 8.30 2d03L1 ILE 150 HA 0.05 0.16 0.62 -0.75 4.18 4.25 2d03L1 ILE 150 HB -0.04 0.14 -0.40 -0.04 1.89 1.55 2d03L1 ILE 150 HG12 -0.13 -0.04 -0.24 -0.04 1.49 1.04 2d03L1 ILE 150 HG13 -0.07 0.09 -0.07 -0.04 1.21 1.12 2d03L1 ILE 150 HG23 0.14 0.01 -0.16 -0.04 0.93 0.87 2d03L1 ILE 150 HD13 -0.84 -0.02 -0.17 -0.04 0.88 -0.19 2d03L1 ASN 151 H 0.00 0.60 0.27 -0.55 8.53 8.85 2d03L1 ASN 151 HA 0.07 0.15 0.99 -0.75 4.76 5.22 2d03L1 ASN 151 HB2 0.02 0.01 -0.03 -0.04 2.88 2.84 2d03L1 ASN 151 HB3 -0.00 0.02 0.16 -0.04 2.79 2.93 2d03L1 ASN 151 HD21 0.02 -0.01 -0.07 -0.04 7.03 6.93 2d03L1 ASN 151 HD22 0.03 -0.01 -0.02 -0.04 7.74 7.70 2d03L1 VAL 152 H 0.05 0.21 0.14 -0.55 8.24 8.09 2d03L1 VAL 152 HA -0.11 0.37 1.05 -0.75 4.13 4.68 2d03L1 VAL 152 HB 0.00 -0.02 0.01 -0.04 2.12 2.07 2d03L1 VAL 152 HG13 -0.27 -0.00 -0.22 -0.04 0.97 0.44 2d03L1 VAL 152 HG23 -0.04 -0.00 -0.24 -0.04 0.95 0.62 2d03L1 LYS 153 H -0.17 0.63 0.33 -0.55 8.42 8.66 2d03L1 LYS 153 HA 0.03 0.20 0.99 -0.75 4.32 4.78 2d03L1 LYS 153 HB2 -0.07 -0.03 0.03 -0.04 1.87 1.77 2d03L1 LYS 153 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.73 2d03L1 LYS 153 HG2 0.01 0.05 -0.11 -0.04 1.46 1.37 2d03L1 LYS 153 HG3 -0.02 -0.02 -0.31 -0.04 1.46 1.07 2d03L1 LYS 153 HD2 -0.02 -0.01 -0.11 -0.04 1.69 1.51 2d03L1 LYS 153 HD3 -0.00 -0.01 -0.08 -0.04 1.68 1.55 2d03L1 LYS 153 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.87 2d03L1 LYS 153 HE3 0.01 0.00 -0.08 -0.04 2.99 2.88 2d03L1 TRP 154 H 0.23 0.27 0.21 -0.55 7.97 8.13 2d03L1 TRP 154 HA -0.01 0.35 1.17 -0.75 4.62 5.38 2d03L1 TRP 154 HB2 -0.00 0.14 0.16 -0.04 3.23 3.49 2d03L1 TRP 154 HB3 0.01 -0.01 -0.02 -0.04 3.23 3.17 2d03L1 TRP 154 HD1 -0.01 0.04 -0.16 -0.04 7.22 7.05 2d03L1 TRP 154 HE1 -0.04 -0.06 -0.30 -0.04 10.20 9.76 2d03L1 TRP 154 HE3 0.07 0.03 -0.09 -0.04 7.59 7.55 2d03L1 TRP 154 HZ2 -0.05 0.19 -0.14 -0.04 7.44 7.40 2d03L1 TRP 154 HZ3 0.13 -0.04 -0.27 -0.04 7.13 6.92 2d03L1 TRP 154 HH2 0.04 -0.03 -0.55 -0.04 7.19 6.61 2d03L1 LYS 155 H 0.15 0.63 0.31 -0.55 8.42 8.95 2d03L1 LYS 155 HA 0.03 0.33 0.73 -0.75 4.32 4.66 2d03L1 LYS 155 HB2 -0.03 -0.05 -0.04 -0.04 1.87 1.71 2d03L1 LYS 155 HB3 -0.04 -0.10 -0.29 -0.04 1.79 1.31 2d03L1 LYS 155 HG2 -0.01 0.04 -0.37 -0.04 1.46 1.08 2d03L1 LYS 155 HG3 -0.01 -0.05 -0.72 -0.04 1.46 0.63 2d03L1 LYS 155 HD2 -0.05 -0.03 -0.22 -0.04 1.69 1.35 2d03L1 LYS 155 HD3 -0.04 0.03 -0.20 -0.04 1.68 1.43 2d03L1 LYS 155 HE2 -0.02 0.01 -0.17 -0.04 2.99 2.76 2d03L1 LYS 155 HE3 -0.05 -0.01 -0.23 -0.04 2.99 2.67 2d03L1 ILE 156 H -0.08 0.90 0.20 -0.55 8.25 8.71 2d03L1 ILE 156 HA -0.40 0.27 0.97 -0.75 4.18 4.27 2d03L1 ILE 156 HB -0.30 0.02 0.11 -0.04 1.89 1.68 2d03L1 ILE 156 HG12 -0.02 0.00 -0.18 -0.04 1.49 1.26 2d03L1 ILE 156 HG13 -0.05 0.01 -0.10 -0.04 1.21 1.03 2d03L1 ILE 156 HG23 -0.67 -0.00 -0.12 -0.04 0.93 0.10 2d03L1 ILE 156 HD13 0.12 0.04 -0.20 -0.04 0.88 0.81 2d03L1 ASP 157 H -0.35 0.69 0.30 -0.55 8.40 8.49 2d03L1 ASP 157 HA -0.13 -0.04 0.40 -0.75 4.63 4.11 2d03L1 ASP 157 HB2 -0.13 0.15 -0.06 -0.04 2.71 2.63 2d03L1 ASP 157 HB3 -0.04 0.04 0.29 -0.04 2.70 2.95 2d03L1 GLY 158 H -0.11 0.09 -0.42 -0.55 8.43 7.44 2d03L1 GLY 158 HA2 -0.06 -0.01 0.16 -0.51 4.01 3.59 2d03L1 GLY 158 HA3 -0.05 0.11 0.35 -0.51 4.01 3.90 2d03L1 SER 159 H -0.10 0.57 -0.60 -0.55 8.46 7.78 2d03L1 SER 159 HA -0.03 0.10 0.80 -0.75 4.49 4.60 2d03L1 SER 159 HB2 -0.06 0.04 0.03 -0.04 3.95 3.92 2d03L1 SER 159 HB3 -0.10 0.04 0.11 -0.04 3.93 3.94 2d03L1 GLU 160 H -0.01 0.13 0.16 -0.55 8.60 8.33 2d03L1 GLU 160 HA 0.03 0.28 0.66 -0.75 4.29 4.50 2d03L1 GLU 160 HB2 0.00 -0.01 0.09 -0.04 2.09 2.14 2d03L1 GLU 160 HB3 0.01 -0.05 0.09 -0.04 1.99 2.01 2d03L1 GLU 160 HG2 0.05 0.00 -0.16 -0.04 2.34 2.20 2d03L1 GLU 160 HG3 0.03 0.05 -0.00 -0.04 2.34 2.38 2d03L1 ARG 161 H 0.11 0.69 0.31 -0.55 8.46 9.02 2d03L1 ARG 161 HA 0.03 0.13 1.05 -0.75 4.34 4.79 2d03L1 ARG 161 HB2 0.10 -0.04 0.03 -0.04 1.90 1.95 2d03L1 ARG 161 HB3 0.01 0.06 -0.03 -0.04 1.80 1.80 2d03L1 ARG 161 HG2 0.01 0.08 -0.22 -0.04 1.67 1.49 2d03L1 ARG 161 HG3 -0.01 -0.03 -0.12 -0.04 1.67 1.48 2d03L1 ARG 161 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.13 2d03L1 ARG 161 HD3 -0.03 0.10 -0.26 -0.04 3.22 2.99 2d03L1 GLN 162 H 0.03 0.07 0.19 -0.55 8.47 8.22 2d03L1 GLN 162 HA 0.09 0.24 1.00 -0.75 4.36 4.93 2d03L1 GLN 162 HB2 0.04 0.01 0.01 -0.04 2.15 2.17 2d03L1 GLN 162 HB3 0.06 0.04 0.06 -0.04 2.02 2.15 2d03L1 GLN 162 HG2 0.04 -0.05 -0.00 -0.04 2.40 2.35 2d03L1 GLN 162 HG3 0.03 -0.01 0.07 -0.04 2.39 2.43 2d03L1 GLN 162 HE21 0.02 0.01 -0.00 -0.04 6.97 6.95 2d03L1 GLN 162 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 2d03L1 ASN 163 H 0.02 -0.00 0.16 -0.55 8.53 8.16 2d03L1 ASN 163 HA 0.01 0.15 0.76 -0.75 4.76 4.92 2d03L1 ASN 163 HB2 0.00 0.00 0.12 -0.04 2.88 2.97 2d03L1 ASN 163 HB3 0.00 0.03 0.09 -0.04 2.79 2.86 2d03L1 ASN 163 HD21 0.01 0.03 0.04 -0.04 7.03 7.07 2d03L1 ASN 163 HD22 0.01 0.01 0.06 -0.04 7.74 7.78 2d03L1 GLY 164 H -0.01 0.16 0.21 -0.55 8.43 8.25 2d03L1 GLY 164 HA2 -0.04 -0.01 0.36 -0.51 4.01 3.81 2d03L1 GLY 164 HA3 -0.06 0.23 0.68 -0.51 4.01 4.35 2d03L1 VAL 165 H -0.02 0.15 -0.16 -0.55 8.24 7.66 2d03L1 VAL 165 HA -0.16 0.34 1.02 -0.75 4.13 4.58 2d03L1 VAL 165 HB 0.05 0.09 0.07 -0.04 2.12 2.29 2d03L1 VAL 165 HG13 0.15 -0.02 -0.23 -0.04 0.97 0.83 2d03L1 VAL 165 HG23 -0.05 0.00 -0.27 -0.04 0.95 0.59 2d03L1 LEU 166 H -0.06 0.60 0.36 -0.55 8.37 8.72 2d03L1 LEU 166 HA 0.01 0.14 0.93 -0.75 4.35 4.67 2d03L1 LEU 166 HB2 -0.05 -0.02 0.12 -0.04 1.64 1.65 2d03L1 LEU 166 HB3 -0.02 0.03 0.01 -0.04 1.64 1.62 2d03L1 LEU 166 HG -0.03 -0.01 -0.30 -0.04 1.64 1.25 2d03L1 LEU 166 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2d03L1 LEU 166 HD23 0.01 0.07 0.05 -0.04 0.89 0.99 2d03L1 ASN 167 H -0.02 0.21 0.21 -0.55 8.53 8.39 2d03L1 ASN 167 HA -0.25 0.34 1.20 -0.75 4.76 5.30 2d03L1 ASN 167 HB2 -0.27 -0.02 0.07 -0.04 2.88 2.62 2d03L1 ASN 167 HB3 -1.18 0.03 0.02 -0.04 2.79 1.62 2d03L1 ASN 167 HD21 0.12 0.04 -0.09 -0.04 7.03 7.06 2d03L1 ASN 167 HD22 0.18 0.01 -0.03 -0.04 7.74 7.86 2d03L1 SER 168 H -0.51 0.65 0.42 -0.55 8.46 8.47 2d03L1 SER 168 HA 0.05 0.13 0.84 -0.75 4.49 4.76 2d03L1 SER 168 HB2 -0.01 0.04 -0.14 -0.04 3.95 3.80 2d03L1 SER 168 HB3 -0.05 -0.04 0.06 -0.04 3.93 3.86 2d03L1 TRP 169 H 0.50 0.22 0.21 -0.55 7.97 8.36 2d03L1 TRP 169 HA 0.13 0.19 1.19 -0.75 4.62 5.38 2d03L1 TRP 169 HB2 0.07 -0.04 0.10 -0.04 3.23 3.32 2d03L1 TRP 169 HB3 0.10 0.15 0.09 -0.04 3.23 3.53 2d03L1 TRP 169 HD1 0.22 0.06 -0.04 -0.04 7.22 7.42 2d03L1 TRP 169 HE1 0.12 0.04 -0.05 -0.04 10.20 10.26 2d03L1 TRP 169 HE3 0.06 -0.04 -0.01 -0.04 7.59 7.56 2d03L1 TRP 169 HZ2 0.06 0.03 -0.03 -0.04 7.44 7.46 2d03L1 TRP 169 HZ3 0.05 0.07 -0.06 -0.04 7.13 7.15 2d03L1 TRP 169 HH2 0.05 0.00 -0.02 -0.04 7.19 7.18 2d03L1 THR 170 H 0.26 0.51 0.32 -0.55 8.28 8.82 2d03L1 THR 170 HA 0.15 0.10 0.68 -0.75 4.39 4.57 2d03L1 THR 170 HB 0.07 -0.00 0.16 -0.04 4.32 4.50 2d03L1 THR 170 HG23 0.08 -0.00 -0.06 -0.04 1.22 1.20 2d03L1 ASP 171 H 0.09 0.06 0.15 -0.55 8.40 8.15 2d03L1 ASP 171 HA 0.19 0.12 0.59 -0.75 4.63 4.77 2d03L1 ASP 171 HB2 0.05 -0.02 0.03 -0.04 2.71 2.74 2d03L1 ASP 171 HB3 0.07 0.03 0.09 -0.04 2.70 2.85 2d03L1 GLN 172 H 0.10 0.08 0.10 -0.55 8.47 8.20 2d03L1 GLN 172 HA -0.81 0.15 0.24 -0.75 4.36 3.19 2d03L1 GLN 172 HB2 -0.19 -0.04 0.08 -0.04 2.15 1.96 2d03L1 GLN 172 HB3 -0.07 -0.04 0.08 -0.04 2.02 1.94 2d03L1 GLN 172 HG2 -0.16 0.06 -0.16 -0.04 2.40 2.09 2d03L1 GLN 172 HG3 -0.47 0.14 -0.15 -0.04 2.39 1.88 2d03L1 GLN 172 HE21 0.20 0.35 0.15 -0.04 6.97 7.63 2d03L1 GLN 172 HE22 0.02 0.41 0.14 -0.04 7.69 8.22 2d03L1 ASP 173 H -0.27 0.83 0.22 -0.55 8.40 8.63 2d03L1 ASP 173 HA -0.07 0.05 0.45 -0.75 4.63 4.31 2d03L1 ASP 173 HB2 -0.10 0.21 0.11 -0.04 2.71 2.89 2d03L1 ASP 173 HB3 -0.10 -0.32 0.11 -0.04 2.70 2.35 2d03L1 SER 174 H -0.04 0.12 0.19 -0.55 8.46 8.18 2d03L1 SER 174 HA -0.03 0.19 0.43 -0.75 4.49 4.32 2d03L1 SER 174 HB2 -0.02 0.04 0.05 -0.04 3.95 3.99 2d03L1 SER 174 HB3 -0.02 0.06 0.12 -0.04 3.93 4.05 2d03L1 LYS 175 H -0.03 -0.02 -0.03 -0.55 8.42 7.78 2d03L1 LYS 175 HA -0.03 0.22 0.67 -0.75 4.32 4.42 2d03L1 LYS 175 HB2 -0.03 -0.08 0.10 -0.04 1.87 1.82 2d03L1 LYS 175 HB3 -0.02 0.06 -0.05 -0.04 1.79 1.73 2d03L1 LYS 175 HG2 -0.02 0.05 0.01 -0.04 1.46 1.47 2d03L1 LYS 175 HG3 -0.02 -0.05 -0.03 -0.04 1.46 1.32 2d03L1 LYS 175 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.65 2d03L1 LYS 175 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 2d03L1 LYS 175 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.92 2d03L1 LYS 175 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 2d03L1 ASP 176 H -0.05 -0.06 -0.06 -0.55 8.40 7.68 2d03L1 ASP 176 HA -0.05 0.34 1.01 -0.75 4.63 5.18 2d03L1 ASP 176 HB2 -0.04 0.09 0.09 -0.04 2.71 2.81 2d03L1 ASP 176 HB3 -0.03 -0.00 -0.06 -0.04 2.70 2.57 2d03L1 SER 177 H -0.08 0.13 -0.25 -0.55 8.46 7.71 2d03L1 SER 177 HA -0.14 0.24 0.29 -0.75 4.49 4.13 2d03L1 SER 177 HB2 -0.14 0.20 -0.24 -0.04 3.95 3.74 2d03L1 SER 177 HB3 -0.14 0.04 0.11 -0.04 3.93 3.90 2d03L1 THR 178 H -0.11 -0.14 -0.35 -0.55 8.28 7.13 2d03L1 THR 178 HA 0.01 0.30 0.67 -0.75 4.39 4.62 2d03L1 THR 178 HB -0.04 0.06 -0.10 -0.04 4.32 4.20 2d03L1 THR 178 HG23 0.00 0.06 -0.26 -0.04 1.22 0.98 2d03L1 TYR 179 H -0.20 0.75 0.29 -0.55 8.29 8.58 2d03L1 TYR 179 HA -0.13 0.18 0.75 -0.75 4.56 4.60 2d03L1 TYR 179 HB2 -0.83 0.06 -0.06 -0.04 3.06 2.19 2d03L1 TYR 179 HB3 -0.26 0.07 0.01 -0.04 2.98 2.76 2d03L1 TYR 179 HD2 -0.07 0.16 -0.13 -0.04 7.15 7.07 2d03L1 TYR 179 HE2 -0.02 -0.05 -0.00 -0.04 6.85 6.74 2d03L1 SER 180 H 0.08 0.27 0.23 -0.55 8.46 8.50 2d03L1 SER 180 HA 0.17 0.29 0.99 -0.75 4.49 5.19 2d03L1 SER 180 HB2 0.06 -0.02 0.05 -0.04 3.95 4.00 2d03L1 SER 180 HB3 0.12 0.06 0.06 -0.04 3.93 4.13 2d03L1 MET 181 H 0.32 0.60 0.34 -0.55 8.47 9.19 2d03L1 MET 181 HA 0.01 0.21 0.99 -0.75 4.52 4.97 2d03L1 MET 181 HB2 -0.17 0.05 0.06 -0.04 2.15 2.04 2d03L1 MET 181 HB3 0.42 0.00 -0.08 -0.04 2.03 2.33 2d03L1 MET 181 HG2 -0.04 -0.09 -0.28 -0.04 2.63 2.18 2d03L1 MET 181 HG3 -0.34 0.06 -0.27 -0.04 2.56 1.97 2d03L1 MET 181 HE3 -0.30 0.00 -0.12 -0.04 2.10 1.64 2d03L1 SER 182 H -0.20 0.73 0.43 -0.55 8.46 8.87 2d03L1 SER 182 HA 0.09 0.25 1.12 -0.75 4.49 5.19 2d03L1 SER 182 HB2 0.32 -0.04 -0.06 -0.04 3.95 4.13 2d03L1 SER 182 HB3 0.04 -0.03 0.11 -0.04 3.93 4.01 2d03L1 SER 183 H -0.03 0.79 0.40 -0.55 8.46 9.07 2d03L1 SER 183 HA -0.02 0.27 1.09 -0.75 4.49 5.07 2d03L1 SER 183 HB2 0.00 -0.03 -0.13 -0.04 3.95 3.75 2d03L1 SER 183 HB3 0.20 -0.02 0.05 -0.04 3.93 4.12 2d03L1 THR 184 H -0.00 0.71 0.36 -0.55 8.28 8.80 2d03L1 THR 184 HA -0.07 0.30 1.25 -0.75 4.39 5.12 2d03L1 THR 184 HB -0.09 -0.02 0.11 -0.04 4.32 4.28 2d03L1 THR 184 HG23 -0.15 -0.01 -0.32 -0.04 1.22 0.70 2d03L1 LEU 185 H -0.78 0.71 0.33 -0.55 8.37 8.09 2d03L1 LEU 185 HA -0.58 0.19 0.77 -0.75 4.35 3.97 2d03L1 LEU 185 HB2 -2.27 -0.01 -0.01 -0.04 1.64 -0.70 2d03L1 LEU 185 HB3 -1.19 -0.06 0.17 -0.04 1.64 0.52 2d03L1 LEU 185 HG -0.30 -0.01 -0.41 -0.04 1.64 0.88 2d03L1 LEU 185 HD13 -0.28 0.02 -0.15 -0.04 0.93 0.48 2d03L1 LEU 185 HD23 -0.11 -0.02 -0.14 -0.04 0.89 0.58 2d03L1 THR 186 H -0.22 0.85 0.35 -0.55 8.28 8.72 2d03L1 THR 186 HA -0.16 0.12 0.95 -0.75 4.39 4.55 2d03L1 THR 186 HB -0.09 0.03 0.22 -0.04 4.32 4.44 2d03L1 THR 186 HG23 -0.06 -0.02 -0.10 -0.04 1.22 0.99 2d03L1 LEU 187 H -0.09 0.74 0.40 -0.55 8.37 8.87 2d03L1 LEU 187 HA -0.01 0.13 0.85 -0.75 4.35 4.57 2d03L1 LEU 187 HB2 0.04 0.02 -0.09 -0.04 1.64 1.57 2d03L1 LEU 187 HB3 0.09 -0.12 0.07 -0.04 1.64 1.64 2d03L1 LEU 187 HG -0.07 -0.01 -0.55 -0.04 1.64 0.97 2d03L1 LEU 187 HD13 0.24 -0.01 -0.19 -0.04 0.93 0.93 2d03L1 LEU 187 HD23 0.02 0.05 -0.13 -0.04 0.89 0.79 2d03L1 THR 188 H 0.04 0.08 0.18 -0.55 8.28 8.04 2d03L1 THR 188 HA 0.01 0.22 0.69 -0.75 4.39 4.55 2d03L1 THR 188 HB 0.02 0.05 0.19 -0.04 4.32 4.54 2d03L1 THR 188 HG23 0.01 0.04 0.06 -0.04 1.22 1.30 2d03L1 LYS 189 H 0.02 0.35 0.14 -0.55 8.42 8.37 2d03L1 LYS 189 HA 0.09 0.11 0.29 -0.75 4.32 4.05 2d03L1 LYS 189 HB2 0.02 0.11 -0.24 -0.04 1.87 1.72 2d03L1 LYS 189 HB3 0.03 -0.02 0.04 -0.04 1.79 1.80 2d03L1 LYS 189 HG2 0.07 -0.05 -0.23 -0.04 1.46 1.22 2d03L1 LYS 189 HG3 0.08 0.01 -0.03 -0.04 1.46 1.48 2d03L1 LYS 189 HD2 0.02 0.09 0.02 -0.04 1.69 1.77 2d03L1 LYS 189 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.59 2d03L1 LYS 189 HE2 0.05 -0.06 -0.05 -0.04 2.99 2.89 2d03L1 LYS 189 HE3 0.05 -0.05 -0.02 -0.04 2.99 2.93 2d03L1 ASP 190 H 0.04 0.08 -0.13 -0.55 8.40 7.84 2d03L1 ASP 190 HA 0.04 0.13 0.35 -0.75 4.63 4.40 2d03L1 ASP 190 HB2 0.02 0.02 0.08 -0.04 2.71 2.79 2d03L1 ASP 190 HB3 0.03 -0.04 0.02 -0.04 2.70 2.67 2d03L1 GLU 191 H 0.07 -0.02 -0.33 -0.55 8.60 7.78 2d03L1 GLU 191 HA 0.08 0.08 0.30 -0.75 4.29 4.00 2d03L1 GLU 191 HB2 0.12 0.07 0.13 -0.04 2.09 2.37 2d03L1 GLU 191 HB3 0.17 0.07 -0.04 -0.04 1.99 2.14 2d03L1 GLU 191 HG2 0.08 0.07 0.03 -0.04 2.34 2.47 2d03L1 GLU 191 HG3 0.06 -0.09 0.08 -0.04 2.34 2.34 2d03L1 TYR 192 H 0.22 0.46 -0.21 -0.55 8.29 8.21 2d03L1 TYR 192 HA 0.26 0.01 0.29 -0.75 4.56 4.37 2d03L1 TYR 192 HB2 0.01 -0.03 -0.03 -0.04 3.06 2.97 2d03L1 TYR 192 HB3 0.02 0.08 0.06 -0.04 2.98 3.10 2d03L1 TYR 192 HD2 -0.17 -0.00 -0.11 -0.04 7.15 6.83 2d03L1 TYR 192 HE2 -0.35 -0.02 -0.05 -0.04 6.85 6.39 2d03L1 GLU 193 H 0.11 0.51 -0.21 -0.55 8.60 8.47 2d03L1 GLU 193 HA -0.14 0.06 0.48 -0.75 4.29 3.93 2d03L1 GLU 193 HB2 0.03 0.06 0.09 -0.04 2.09 2.22 2d03L1 GLU 193 HB3 0.00 -0.05 0.07 -0.04 1.99 1.96 2d03L1 GLU 193 HG2 0.17 0.11 0.05 -0.04 2.34 2.63 2d03L1 GLU 193 HG3 0.07 -0.07 -0.03 -0.04 2.34 2.28 2d03L1 ARG 194 H -0.03 0.26 -0.61 -0.55 8.46 7.54 2d03L1 ARG 194 HA -0.15 0.00 0.45 -0.75 4.34 3.89 2d03L1 ARG 194 HB2 -0.08 0.25 0.19 -0.04 1.90 2.22 2d03L1 ARG 194 HB3 -0.41 0.02 0.01 -0.04 1.80 1.38 2d03L1 ARG 194 HG2 -0.28 -0.05 0.05 -0.04 1.67 1.35 2d03L1 ARG 194 HG3 -0.13 -0.03 0.05 -0.04 1.67 1.52 2d03L1 ARG 194 HD2 -0.05 -0.05 -0.04 -0.04 3.22 3.03 2d03L1 ARG 194 HD3 -0.04 0.05 -0.14 -0.04 3.22 3.05 2d03L1 HIS 195 H -0.03 0.44 -0.32 -0.55 8.41 7.96 2d03L1 HIS 195 HA -0.08 0.14 0.89 -0.75 4.63 4.82 2d03L1 HIS 195 HB2 -0.08 0.07 -0.06 -0.04 3.26 3.15 2d03L1 HIS 195 HB3 -0.28 -0.20 0.02 -0.04 3.20 2.69 2d03L1 HIS 195 HD2 0.04 0.13 -0.13 -0.04 6.97 6.96 2d03L1 HIS 195 HE1 -0.03 -0.02 -0.03 -0.04 7.75 7.62 2d03L1 ASN 196 H -0.05 0.01 0.18 -0.55 8.53 8.13 2d03L1 ASN 196 HA 0.04 0.30 1.20 -0.75 4.76 5.55 2d03L1 ASN 196 HB2 -0.02 0.11 -0.07 -0.04 2.88 2.87 2d03L1 ASN 196 HB3 -0.03 -0.03 0.13 -0.04 2.79 2.82 2d03L1 ASN 196 HD21 0.02 0.01 -0.03 -0.04 7.03 6.98 2d03L1 ASN 196 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 2d03L1 SER 197 H -0.20 0.02 0.24 -0.55 8.46 7.96 2d03L1 SER 197 HA -0.16 0.33 1.08 -0.75 4.49 4.98 2d03L1 SER 197 HB2 -0.09 0.05 0.07 -0.04 3.95 3.93 2d03L1 SER 197 HB3 -0.16 -0.14 0.23 -0.04 3.93 3.82 2d03L1 TYR 198 H -0.36 0.71 0.42 -0.55 8.29 8.51 2d03L1 TYR 198 HA -0.10 0.27 1.08 -0.75 4.56 5.06 2d03L1 TYR 198 HB2 -1.62 -0.02 0.09 -0.04 3.06 1.47 2d03L1 TYR 198 HB3 -0.08 0.02 -0.04 -0.04 2.98 2.84 2d03L1 TYR 198 HD2 -0.18 0.04 -0.14 -0.04 7.15 6.83 2d03L1 TYR 198 HE2 -0.04 0.08 -0.19 -0.04 6.85 6.66 2d03L1 THR 199 H 0.08 0.61 0.35 -0.55 8.28 8.78 2d03L1 THR 199 HA -0.06 0.34 1.29 -0.75 4.39 5.22 2d03L1 THR 199 HB -0.06 -0.08 0.03 -0.04 4.32 4.17 2d03L1 THR 199 HG23 -0.11 0.00 -0.39 -0.04 1.22 0.68 2d03L1 CYS 200 H -0.22 0.81 0.35 -0.55 8.50 8.89 2d03L1 CYS 200 HA -1.07 0.16 0.79 -0.75 4.58 3.70 2d03L1 CYS 200 HB2 -0.84 -0.02 -0.04 -0.04 2.97 2.03 2d03L1 CYS 200 HB3 -0.33 -0.02 0.15 -0.04 2.97 2.73 2d03L1 GLU 201 H -0.37 0.75 0.29 -0.55 8.60 8.72 2d03L1 GLU 201 HA -0.15 0.31 1.16 -0.75 4.29 4.85 2d03L1 GLU 201 HB2 -0.12 -0.05 -0.13 -0.04 2.09 1.74 2d03L1 GLU 201 HB3 -0.12 -0.06 0.10 -0.04 1.99 1.86 2d03L1 GLU 201 HG2 -0.08 0.03 -0.35 -0.04 2.34 1.90 2d03L1 GLU 201 HG3 -0.07 0.02 -0.19 -0.04 2.34 2.06 2d03L1 ALA 202 H -0.11 0.73 0.32 -0.55 8.40 8.79 2d03L1 ALA 202 HA -0.11 0.33 1.14 -0.75 4.34 4.95 2d03L1 ALA 202 HB3 -0.13 -0.01 -0.01 -0.04 1.41 1.21 2d03L1 THR 203 H -0.05 0.80 0.34 -0.55 8.28 8.83 2d03L1 THR 203 HA -0.01 0.15 0.92 -0.75 4.39 4.70 2d03L1 THR 203 HB -0.02 -0.07 0.17 -0.04 4.32 4.37 2d03L1 THR 203 HG23 -0.02 0.02 -0.16 -0.04 1.22 1.02 2d03L1 HIS 204 H 0.05 0.33 0.14 -0.55 8.41 8.40 2d03L1 HIS 204 HA -0.04 0.19 0.80 -0.75 4.63 4.83 2d03L1 HIS 204 HB2 -0.13 0.01 -0.15 -0.04 3.26 2.95 2d03L1 HIS 204 HB3 -0.03 -0.02 0.02 -0.04 3.20 3.12 2d03L1 HIS 204 HD2 -0.07 0.17 0.05 -0.04 6.97 7.07 2d03L1 HIS 204 HE1 0.17 0.26 -0.14 -0.04 7.75 7.99 2d03L1 LYS 205 H -0.67 0.24 0.11 -0.55 8.42 7.55 2d03L1 LYS 205 HA -0.09 0.14 0.33 -0.75 4.32 3.94 2d03L1 LYS 205 HB2 -0.08 0.01 0.09 -0.04 1.87 1.84 2d03L1 LYS 205 HB3 -0.17 0.00 0.10 -0.04 1.79 1.67 2d03L1 LYS 205 HG2 -0.37 0.03 0.07 -0.04 1.46 1.15 2d03L1 LYS 205 HG3 -0.16 0.03 -0.18 -0.04 1.46 1.11 2d03L1 LYS 205 HD2 -0.00 0.02 0.04 -0.04 1.69 1.70 2d03L1 LYS 205 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 2d03L1 LYS 205 HE2 -0.06 -0.00 0.02 -0.04 2.99 2.90 2d03L1 LYS 205 HE3 -0.08 -0.01 0.04 -0.04 2.99 2.89 2d03L1 THR 206 H 0.10 0.05 -0.43 -0.55 8.28 7.45 2d03L1 THR 206 HA 0.08 0.07 0.40 -0.75 4.39 4.19 2d03L1 THR 206 HB 0.13 -0.01 0.03 -0.04 4.32 4.44 2d03L1 THR 206 HG23 0.28 -0.03 -0.21 -0.04 1.22 1.22 2d03L1 SER 207 H 0.03 0.45 -0.52 -0.55 8.46 7.88 2d03L1 SER 207 HA 0.03 0.06 0.58 -0.75 4.49 4.40 2d03L1 SER 207 HB2 0.04 0.04 -0.16 -0.04 3.95 3.83 2d03L1 SER 207 HB3 0.03 0.10 -0.03 -0.04 3.93 3.99 2d03L1 THR 208 H 0.01 0.12 0.13 -0.55 8.28 7.99 2d03L1 THR 208 HA -0.00 0.09 0.44 -0.75 4.39 4.16 2d03L1 THR 208 HB -0.00 0.00 0.07 -0.04 4.32 4.35 2d03L1 THR 208 HG23 0.00 0.00 0.05 -0.04 1.22 1.23 2d03L1 SER 209 H 0.00 -0.01 -0.13 -0.55 8.46 7.78 2d03L1 SER 209 HA -0.01 0.20 0.78 -0.75 4.49 4.71 2d03L1 SER 209 HB2 -0.00 -0.06 0.06 -0.04 3.95 3.90 2d03L1 SER 209 HB3 -0.01 0.13 -0.02 -0.04 3.93 3.99 2d03L1 PRO 210 HA -0.02 0.15 0.56 -0.51 4.44 4.62 2d03L1 PRO 210 HB2 -0.04 0.02 -0.17 -0.04 2.28 2.04 2d03L1 PRO 210 HB3 -0.03 -0.01 -0.05 -0.04 2.02 1.88 2d03L1 PRO 210 HG2 -0.03 -0.01 -0.05 -0.04 2.03 1.89 2d03L1 PRO 210 HG3 -0.03 0.01 -0.03 -0.04 2.03 1.95 2d03L1 PRO 210 HD2 -0.02 0.03 0.19 -0.04 3.68 3.85 2d03L1 PRO 210 HD3 -0.02 0.19 0.17 -0.04 3.65 3.95 2d03L1 ILE 211 H -0.04 0.66 0.38 -0.55 8.25 8.70 2d03L1 ILE 211 HA -0.03 0.11 0.80 -0.75 4.18 4.31 2d03L1 ILE 211 HB -0.05 -0.05 0.21 -0.04 1.89 1.96 2d03L1 ILE 211 HG12 -0.01 0.00 0.02 -0.04 1.49 1.46 2d03L1 ILE 211 HG13 -0.01 0.03 0.00 -0.04 1.21 1.19 2d03L1 ILE 211 HG23 -0.03 -0.00 -0.09 -0.04 0.93 0.76 2d03L1 ILE 211 HD13 -0.02 -0.01 0.03 -0.04 0.88 0.84 2d03L1 VAL 212 H -0.04 0.21 0.16 -0.55 8.24 8.02 2d03L1 VAL 212 HA -0.09 0.28 1.14 -0.75 4.13 4.70 2d03L1 VAL 212 HB -0.04 -0.01 0.04 -0.04 2.12 2.07 2d03L1 VAL 212 HG13 -0.06 -0.02 -0.27 -0.04 0.97 0.59 2d03L1 VAL 212 HG23 -0.05 0.02 -0.29 -0.04 0.95 0.59 2d03L1 LYS 213 H -0.11 0.60 0.29 -0.55 8.42 8.64 2d03L1 LYS 213 HA -0.03 0.13 0.90 -0.75 4.32 4.57 2d03L1 LYS 213 HB2 -0.10 -0.00 0.05 -0.04 1.87 1.78 2d03L1 LYS 213 HB3 -0.05 -0.03 0.03 -0.04 1.79 1.70 2d03L1 LYS 213 HG2 -0.06 -0.08 -0.52 -0.04 1.46 0.77 2d03L1 LYS 213 HG3 -0.05 0.06 -0.24 -0.04 1.46 1.20 2d03L1 LYS 213 HD2 -0.03 -0.04 0.10 -0.04 1.69 1.68 2d03L1 LYS 213 HD3 -0.03 0.07 0.23 -0.04 1.68 1.91 2d03L1 LYS 213 HE2 -0.02 -0.04 0.08 -0.04 2.99 2.97 2d03L1 LYS 213 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.88 2d03L1 SER 214 H 0.01 0.25 0.22 -0.55 8.46 8.39 2d03L1 SER 214 HA 0.01 0.34 1.08 -0.75 4.49 5.17 2d03L1 SER 214 HB2 -0.01 -0.04 -0.08 -0.04 3.95 3.79 2d03L1 SER 214 HB3 -0.05 0.01 0.04 -0.04 3.93 3.89 2d03L1 PHE 215 H -0.15 0.58 0.42 -0.55 8.34 8.64 2d03L1 PHE 215 HA 0.04 0.09 0.53 -0.75 4.62 4.53 2d03L1 PHE 215 HB2 0.06 0.03 0.11 -0.04 3.15 3.30 2d03L1 PHE 215 HB3 0.04 0.09 -0.11 -0.04 3.06 3.04 2d03L1 PHE 215 HD2 0.12 0.03 -0.45 -0.04 7.28 6.94 2d03L1 PHE 215 HE2 0.18 0.02 -0.19 -0.04 7.38 7.34 2d03L1 PHE 215 HZ -0.15 0.01 -0.07 -0.04 7.32 7.07 2d03L1 ASN 216 H 0.28 0.27 0.17 -0.55 8.53 8.70 2d03L1 ASN 216 HA 0.06 0.37 1.00 -0.75 4.76 5.43 2d03L1 ASN 216 HB2 0.10 0.02 0.15 -0.04 2.88 3.10 2d03L1 ASN 216 HB3 0.07 -0.04 0.04 -0.04 2.79 2.82 2d03L1 ASN 216 HD21 0.01 0.01 -0.07 -0.04 7.03 6.93 2d03L1 ASN 216 HD22 0.03 0.02 -0.03 -0.04 7.74 7.73 2d03L1 ARG 217 H 0.23 0.78 0.34 -0.55 8.46 9.26 2d03L1 ARG 217 HA 0.36 0.02 0.38 -0.75 4.34 4.35 2d03L1 ARG 217 HB2 0.13 0.06 0.19 -0.04 1.90 2.25 2d03L1 ARG 217 HB3 0.06 0.00 0.17 -0.04 1.80 1.99 2d03L1 ARG 217 HG2 0.04 -0.07 0.03 -0.04 1.67 1.63 2d03L1 ARG 217 HG3 0.13 -0.05 0.10 -0.04 1.67 1.80 2d03L1 ARG 217 HD2 -0.19 -0.10 -0.00 -0.04 3.22 2.88 2d03L1 ARG 217 HD3 -1.20 0.03 -0.02 -0.04 3.22 1.98 2d03L1 ASN 218 H 0.11 -0.09 -0.95 -0.55 8.53 7.06 2d03L1 ASN 218 HA 0.06 -0.01 0.07 -0.75 4.76 4.12 2d03L1 ASN 218 HB2 0.07 0.46 0.54 -0.04 2.88 3.91 2d03L1 ASN 218 HB3 0.05 -0.06 0.13 -0.04 2.79 2.86 2d03L1 ASN 218 HD21 0.06 -0.07 0.00 -0.04 7.03 6.98 2d03L1 ASN 218 HD22 0.07 0.07 -0.02 -0.04 7.74 7.82