============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. HIS 3 0.900 42.855 16.763 17.988 -99.200 -91.000 TYR 7 0.840 53.452 5.325 16.441 -99.200 -91.000 PHE 8 1.000 50.211 3.449 24.120 -99.200 -91.000 PHE 9 1.000 56.934 1.010 19.506 -99.200 -91.000 PHE 22 1.000 58.236 -4.770 18.549 -99.200 -91.000 TYR 27 0.840 45.697 3.063 20.974 -99.200 -91.000 PHE 33 1.000 48.042 5.868 13.645 -99.200 -91.000 PHE 36 1.000 55.810 -6.432 13.217 -99.200 -91.000 TRP 51 1.040 41.400 7.417 10.315 -99.200 -91.000 TRP6 51 1.020 43.581 7.889 11.082 -99.200 -91.000 TYR 59 0.840 51.999 5.449 6.663 -99.200 -91.000 TRP 60 1.040 50.008 0.976 4.335 -99.200 -91.000 TRP6 60 1.020 49.339 0.869 6.599 -99.200 -91.000 HIS 70 0.900 60.528 1.683 16.617 -99.200 -91.000 HIS 74 0.900 61.233 -2.037 22.761 -99.200 -91.000 TYR 84 0.840 72.386 -2.486 32.088 -99.200 -91.000 TYR 85 0.840 67.291 -4.372 36.961 -99.200 -91.000 HIS 93 0.900 62.862 -11.245 33.818 -99.200 -91.000 TYR 99 0.840 58.082 6.508 19.992 -99.200 -91.000 TRP 107 1.040 44.885 20.930 14.814 -99.200 -91.000 TRP6 107 1.020 44.552 19.947 12.693 -99.200 -91.000 PHE 109 1.000 56.385 19.729 21.074 -99.200 -91.000 TYR 113 0.840 53.545 12.085 25.557 -99.200 -91.000 HIS 114 0.900 61.861 7.197 24.392 -99.200 -91.000 TYR 116 0.840 62.994 0.806 27.755 -99.200 -91.000 TYR 118 0.840 63.593 -5.785 32.995 -99.200 -91.000 TYR 123 0.840 65.887 0.614 32.909 -99.200 -91.000 TRP 133 1.040 67.905 10.677 28.688 -99.200 -91.000 TRP6 133 1.020 66.241 9.537 27.460 -99.200 -91.000 HIS 145 0.900 75.862 7.362 34.130 -99.200 -91.000 TRP 147 1.040 69.916 5.369 25.665 -99.200 -91.000 TRP6 147 1.020 67.719 5.001 26.447 -99.200 -91.000 HIS 151 0.900 75.865 14.044 22.241 -99.200 -91.000 TYR 159 0.840 58.906 10.536 16.158 -99.200 -91.000 TRP 167 1.040 54.361 12.295 8.686 -99.200 -91.000 TRP6 167 1.020 53.335 11.203 6.864 -99.200 -91.000 TYR 171 0.840 49.029 9.709 10.705 -99.200 -91.000 HIS 188 0.900 20.571 3.858 29.903 -99.200 -91.000 HIS 191 0.900 14.645 1.873 41.385 -99.200 -91.000 HIS 192 0.900 18.076 -3.288 37.453 -99.200 -91.000 HIS 197 0.900 15.561 -3.797 53.232 -99.200 -91.000 TRP 204 1.040 23.617 2.022 32.351 -99.200 -91.000 TRP6 204 1.020 25.266 0.505 31.605 -99.200 -91.000 PHE 208 1.000 31.953 7.722 27.108 -99.200 -91.000 TYR 209 0.840 37.060 9.543 19.796 -99.200 -91.000 TRP 217 1.040 25.166 7.768 41.016 -99.200 -91.000 TRP6 217 1.020 22.900 8.226 40.565 -99.200 -91.000 PHE 241 1.000 37.065 4.832 24.033 -99.200 -91.000 TRP 244 1.040 28.207 0.102 34.735 -99.200 -91.000 TRP6 244 1.020 28.383 -0.378 37.041 -99.200 -91.000 TYR 257 0.840 20.895 8.812 46.750 -99.200 -91.000 HIS 260 0.900 25.326 16.474 39.559 -99.200 -91.000 HIS 263 0.900 32.601 13.188 26.165 -99.200 -91.000 TRP 274 1.040 13.913 6.500 39.498 -99.200 -91.000 TRP6 274 1.020 14.426 5.019 37.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x4nD1 GLY 0 HA2 0.02 -0.12 0.16 -0.51 4.01 3.56 2x4nD1 GLY 0 HA3 -0.03 -0.04 0.20 -0.51 4.01 3.63 2x4nD1 SER 1 H -0.12 0.06 0.10 -0.55 8.46 7.95 2x4nD1 SER 1 HA 0.02 0.22 0.64 -0.75 4.49 4.62 2x4nD1 SER 1 HB2 -0.03 0.31 0.28 -0.04 3.95 4.47 2x4nD1 SER 1 HB3 -0.02 -0.22 0.10 -0.04 3.93 3.75 2x4nD1 HIS 2 H 0.01 0.55 0.31 -0.55 8.41 8.73 2x4nD1 HIS 2 HA -0.02 0.15 0.89 -0.75 4.63 4.90 2x4nD1 HIS 2 HB2 -0.24 -0.04 -0.06 -0.04 3.26 2.89 2x4nD1 HIS 2 HB3 -0.13 -0.08 0.08 -0.04 3.20 3.03 2x4nD1 HIS 2 HD2 -0.03 0.05 -0.28 -0.04 6.97 6.67 2x4nD1 HIS 2 HE1 0.08 0.15 -0.05 -0.04 7.75 7.89 2x4nD1 SER 3 H 0.11 0.21 0.26 -0.55 8.46 8.50 2x4nD1 SER 3 HA 0.06 0.26 0.96 -0.75 4.49 5.02 2x4nD1 SER 3 HB2 0.17 0.09 0.03 -0.04 3.95 4.20 2x4nD1 SER 3 HB3 0.09 0.04 -0.18 -0.04 3.93 3.83 2x4nD1 MET 4 H 0.09 0.51 0.40 -0.55 8.47 8.91 2x4nD1 MET 4 HA 0.18 0.32 1.05 -0.75 4.52 5.32 2x4nD1 MET 4 HB2 0.15 -0.00 0.11 -0.04 2.15 2.37 2x4nD1 MET 4 HB3 0.17 -0.10 0.18 -0.04 2.03 2.24 2x4nD1 MET 4 HG2 0.17 -0.06 -0.07 -0.04 2.63 2.63 2x4nD1 MET 4 HG3 0.28 0.17 0.15 -0.04 2.56 3.12 2x4nD1 MET 4 HE3 0.37 0.01 -0.01 -0.04 2.10 2.43 2x4nD1 ARG 5 H 0.14 0.59 0.36 -0.55 8.46 8.99 2x4nD1 ARG 5 HA 0.10 0.24 1.03 -0.75 4.34 4.95 2x4nD1 ARG 5 HB2 0.18 -0.03 -0.04 -0.04 1.90 1.97 2x4nD1 ARG 5 HB3 -0.08 0.01 0.03 -0.04 1.80 1.71 2x4nD1 ARG 5 HG2 0.28 0.17 -0.45 -0.04 1.67 1.63 2x4nD1 ARG 5 HG3 0.21 -0.02 -0.39 -0.04 1.67 1.43 2x4nD1 ARG 5 HD2 0.15 -0.01 -0.15 -0.04 3.22 3.17 2x4nD1 ARG 5 HD3 0.25 -0.03 -0.19 -0.04 3.22 3.21 2x4nD1 TYR 6 H -0.14 0.62 0.45 -0.55 8.29 8.67 2x4nD1 TYR 6 HA -0.08 0.29 1.19 -0.75 4.56 5.21 2x4nD1 TYR 6 HB2 -0.66 -0.07 0.11 -0.04 3.06 2.40 2x4nD1 TYR 6 HB3 -0.73 0.03 -0.02 -0.04 2.98 2.23 2x4nD1 TYR 6 HD2 -0.05 0.03 -0.14 -0.04 7.15 6.94 2x4nD1 TYR 6 HE2 0.11 -0.01 -0.11 -0.04 6.85 6.80 2x4nD1 PHE 7 H -0.03 0.67 0.43 -0.55 8.34 8.85 2x4nD1 PHE 7 HA -0.09 0.22 1.16 -0.75 4.62 5.15 2x4nD1 PHE 7 HB2 -0.08 -0.03 0.14 -0.04 3.15 3.14 2x4nD1 PHE 7 HB3 -0.05 0.01 0.04 -0.04 3.06 3.02 2x4nD1 PHE 7 HD2 0.03 0.04 -0.10 -0.04 7.28 7.22 2x4nD1 PHE 7 HE2 -0.01 0.02 -0.15 -0.04 7.38 7.20 2x4nD1 PHE 7 HZ -0.12 0.02 -0.13 -0.04 7.32 7.05 2x4nD1 PHE 8 H 0.16 0.56 0.45 -0.55 8.34 8.96 2x4nD1 PHE 8 HA -0.16 0.39 1.13 -0.75 4.62 5.23 2x4nD1 PHE 8 HB2 0.16 -0.12 0.13 -0.04 3.15 3.27 2x4nD1 PHE 8 HB3 -0.06 0.03 -0.01 -0.04 3.06 2.97 2x4nD1 PHE 8 HD2 -0.09 0.01 -0.17 -0.04 7.28 7.00 2x4nD1 PHE 8 HE2 -0.36 -0.01 -0.12 -0.04 7.38 6.85 2x4nD1 PHE 8 HZ -0.57 0.00 -0.11 -0.04 7.32 6.60 2x4nD1 THR 9 H -0.14 0.51 0.35 -0.55 8.28 8.46 2x4nD1 THR 9 HA 0.13 0.29 1.19 -0.75 4.39 5.24 2x4nD1 THR 9 HB -0.01 -0.03 0.14 -0.04 4.32 4.37 2x4nD1 THR 9 HG23 0.04 0.00 -0.17 -0.04 1.22 1.05 2x4nD1 SER 10 H 0.19 0.70 0.38 -0.55 8.46 9.19 2x4nD1 SER 10 HA 0.23 0.47 1.17 -0.75 4.49 5.61 2x4nD1 SER 10 HB2 0.33 -0.07 0.13 -0.04 3.95 4.29 2x4nD1 SER 10 HB3 0.29 0.06 -0.08 -0.04 3.93 4.16 2x4nD1 VAL 11 H 0.13 0.62 0.26 -0.55 8.24 8.70 2x4nD1 VAL 11 HA 0.08 0.28 1.11 -0.75 4.13 4.85 2x4nD1 VAL 11 HB 0.05 -0.04 0.13 -0.04 2.12 2.23 2x4nD1 VAL 11 HG13 0.02 0.04 -0.12 -0.04 0.97 0.87 2x4nD1 VAL 11 HG23 0.04 -0.02 -0.19 -0.04 0.95 0.73 2x4nD1 SER 12 H 0.09 0.46 0.32 -0.55 8.46 8.79 2x4nD1 SER 12 HA 0.08 0.04 0.56 -0.75 4.49 4.41 2x4nD1 SER 12 HB2 0.08 0.04 0.02 -0.04 3.95 4.05 2x4nD1 SER 12 HB3 0.11 0.01 0.11 -0.04 3.93 4.12 2x4nD1 ARG 13 H 0.05 0.19 -0.09 -0.55 8.46 8.06 2x4nD1 ARG 13 HA 0.02 0.18 0.75 -0.75 4.34 4.54 2x4nD1 ARG 13 HB2 0.03 0.15 -0.19 -0.04 1.90 1.86 2x4nD1 ARG 13 HB3 0.02 -0.02 -0.06 -0.04 1.80 1.70 2x4nD1 ARG 13 HG2 0.02 0.02 -0.12 -0.04 1.67 1.55 2x4nD1 ARG 13 HG3 0.04 -0.02 -0.28 -0.04 1.67 1.37 2x4nD1 ARG 13 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 2x4nD1 ARG 13 HD3 0.02 -0.08 -0.02 -0.04 3.22 3.09 2x4nD1 PRO 14 HA 0.03 0.01 0.40 -0.51 4.44 4.36 2x4nD1 PRO 14 HB2 0.02 0.05 -0.04 -0.04 2.28 2.27 2x4nD1 PRO 14 HB3 0.03 0.32 -0.00 -0.04 2.02 2.33 2x4nD1 PRO 14 HG2 0.03 0.00 -0.74 -0.04 2.03 1.28 2x4nD1 PRO 14 HG3 0.06 0.03 -0.27 -0.04 2.03 1.80 2x4nD1 PRO 14 HD2 0.01 0.13 -0.09 -0.04 3.68 3.68 2x4nD1 PRO 14 HD3 0.03 0.09 -0.66 -0.04 3.65 3.07 2x4nD1 GLY 15 H 0.02 0.14 0.22 -0.55 8.43 8.26 2x4nD1 GLY 15 HA2 0.01 -0.01 0.41 -0.51 4.01 3.91 2x4nD1 GLY 15 HA3 0.01 0.11 0.47 -0.51 4.01 4.10 2x4nD1 ARG 16 H 0.02 0.41 -0.86 -0.55 8.46 7.47 2x4nD1 ARG 16 HA 0.01 0.16 0.86 -0.75 4.34 4.61 2x4nD1 ARG 16 HB2 0.01 0.02 -0.16 -0.04 1.90 1.73 2x4nD1 ARG 16 HB3 0.01 -0.04 0.13 -0.04 1.80 1.87 2x4nD1 ARG 16 HG2 0.01 -0.03 0.00 -0.04 1.67 1.61 2x4nD1 ARG 16 HG3 0.01 0.03 -0.26 -0.04 1.67 1.41 2x4nD1 ARG 16 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 2x4nD1 ARG 16 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.11 2x4nD1 GLY 17 H 0.02 -0.04 -0.13 -0.55 8.43 7.73 2x4nD1 GLY 17 HA2 0.02 -0.04 0.26 -0.51 4.01 3.74 2x4nD1 GLY 17 HA3 0.02 0.06 0.42 -0.51 4.01 4.00 2x4nD1 GLU 18 H 0.03 0.12 0.18 -0.55 8.60 8.38 2x4nD1 GLU 18 HA 0.04 0.08 0.39 -0.75 4.29 4.05 2x4nD1 GLU 18 HB2 0.04 0.01 0.06 -0.04 2.09 2.16 2x4nD1 GLU 18 HB3 0.05 0.08 0.04 -0.04 1.99 2.12 2x4nD1 GLU 18 HG2 0.03 -0.07 0.04 -0.04 2.34 2.29 2x4nD1 GLU 18 HG3 0.03 0.02 0.02 -0.04 2.34 2.37 2x4nD1 PRO 19 HA 0.08 0.13 0.59 -0.51 4.44 4.73 2x4nD1 PRO 19 HB2 0.13 -0.01 -0.02 -0.04 2.28 2.34 2x4nD1 PRO 19 HB3 0.12 -0.00 -0.10 -0.04 2.02 1.99 2x4nD1 PRO 19 HG2 0.07 0.01 0.09 -0.04 2.03 2.16 2x4nD1 PRO 19 HG3 0.07 0.01 0.08 -0.04 2.03 2.15 2x4nD1 PRO 19 HD2 0.05 0.08 0.19 -0.04 3.68 3.97 2x4nD1 PRO 19 HD3 0.05 0.17 0.22 -0.04 3.65 4.04 2x4nD1 ARG 20 H 0.09 0.37 0.29 -0.55 8.46 8.65 2x4nD1 ARG 20 HA 0.11 0.02 0.58 -0.75 4.34 4.30 2x4nD1 ARG 20 HB2 0.05 0.08 0.13 -0.04 1.90 2.13 2x4nD1 ARG 20 HB3 0.07 -0.02 0.20 -0.04 1.80 2.00 2x4nD1 ARG 20 HG2 0.03 -0.00 -0.04 -0.04 1.67 1.62 2x4nD1 ARG 20 HG3 0.06 -0.01 -0.23 -0.04 1.67 1.45 2x4nD1 ARG 20 HD2 0.05 -0.06 0.06 -0.04 3.22 3.23 2x4nD1 ARG 20 HD3 0.02 0.08 0.01 -0.04 3.22 3.29 2x4nD1 PHE 21 H 0.24 0.09 0.27 -0.55 8.34 8.39 2x4nD1 PHE 21 HA 0.13 0.41 1.08 -0.75 4.62 5.48 2x4nD1 PHE 21 HB2 0.13 0.09 -0.12 -0.04 3.15 3.21 2x4nD1 PHE 21 HB3 0.18 -0.04 0.11 -0.04 3.06 3.27 2x4nD1 PHE 21 HD2 0.27 -0.05 -0.18 -0.04 7.28 7.29 2x4nD1 PHE 21 HE2 -0.17 -0.02 -0.20 -0.04 7.38 6.94 2x4nD1 PHE 21 HZ 0.05 -0.04 -0.18 -0.04 7.32 7.11 2x4nD1 ILE 22 H -0.42 0.44 0.33 -0.55 8.25 8.06 2x4nD1 ILE 22 HA -0.10 0.36 1.20 -0.75 4.18 4.89 2x4nD1 ILE 22 HB -0.11 -0.07 0.15 -0.04 1.89 1.82 2x4nD1 ILE 22 HG12 -0.02 -0.15 -0.52 -0.04 1.49 0.76 2x4nD1 ILE 22 HG13 -0.03 0.02 -0.08 -0.04 1.21 1.08 2x4nD1 ILE 22 HG23 -0.08 0.01 -0.05 -0.04 0.93 0.76 2x4nD1 ILE 22 HD13 -0.04 0.01 0.00 -0.04 0.88 0.81 2x4nD1 ALA 23 H -0.04 0.57 0.42 -0.55 8.40 8.80 2x4nD1 ALA 23 HA -0.38 0.39 1.21 -0.75 4.34 4.80 2x4nD1 ALA 23 HB3 0.02 -0.02 0.03 -0.04 1.41 1.39 2x4nD1 VAL 24 H -0.24 0.58 0.38 -0.55 8.24 8.41 2x4nD1 VAL 24 HA -0.16 0.29 0.84 -0.75 4.13 4.35 2x4nD1 VAL 24 HB -0.27 0.07 0.14 -0.04 2.12 2.02 2x4nD1 VAL 24 HG13 -0.10 -0.00 -0.12 -0.04 0.97 0.70 2x4nD1 VAL 24 HG23 0.08 -0.01 -0.04 -0.04 0.95 0.94 2x4nD1 GLY 25 H -0.37 0.42 0.28 -0.55 8.43 8.22 2x4nD1 GLY 25 HA2 -0.40 0.26 1.15 -0.51 4.01 4.51 2x4nD1 GLY 25 HA3 -0.72 -0.01 0.35 -0.51 4.01 3.12 2x4nD1 TYR 26 H 0.12 0.67 0.40 -0.55 8.29 8.92 2x4nD1 TYR 26 HA 0.30 0.20 1.05 -0.75 4.56 5.36 2x4nD1 TYR 26 HB2 0.24 -0.04 0.04 -0.04 3.06 3.26 2x4nD1 TYR 26 HB3 0.20 0.22 -0.25 -0.04 2.98 3.11 2x4nD1 TYR 26 HD2 0.13 0.00 -0.45 -0.04 7.15 6.79 2x4nD1 TYR 26 HE2 -0.18 -0.00 -0.15 -0.04 6.85 6.47 2x4nD1 VAL 27 H 0.49 0.61 0.24 -0.55 8.24 9.03 2x4nD1 VAL 27 HA 0.22 0.24 0.98 -0.75 4.13 4.81 2x4nD1 VAL 27 HB 0.14 -0.01 0.17 -0.04 2.12 2.39 2x4nD1 VAL 27 HG13 -0.00 0.00 -0.10 -0.04 0.97 0.83 2x4nD1 VAL 27 HG23 -0.10 -0.02 0.01 -0.04 0.95 0.79 2x4nD1 ASP 28 H 0.17 0.62 0.25 -0.55 8.40 8.89 2x4nD1 ASP 28 HA 0.11 0.00 0.35 -0.75 4.63 4.34 2x4nD1 ASP 28 HB2 0.27 0.17 0.13 -0.04 2.71 3.24 2x4nD1 ASP 28 HB3 0.10 -0.05 0.26 -0.04 2.70 2.97 2x4nD1 ASP 29 H 0.21 0.19 0.21 -0.55 8.40 8.46 2x4nD1 ASP 29 HA 0.15 0.19 0.80 -0.75 4.63 5.02 2x4nD1 ASP 29 HB2 0.13 0.04 0.16 -0.04 2.71 3.00 2x4nD1 ASP 29 HB3 0.13 0.02 0.17 -0.04 2.70 2.99 2x4nD1 THR 30 H 0.43 0.62 -0.30 -0.55 8.28 8.49 2x4nD1 THR 30 HA 0.37 0.13 0.97 -0.75 4.39 5.11 2x4nD1 THR 30 HB 0.36 0.10 0.19 -0.04 4.32 4.94 2x4nD1 THR 30 HG23 0.39 -0.01 -0.12 -0.04 1.22 1.44 2x4nD1 GLN 31 H 0.16 0.15 0.12 -0.55 8.47 8.35 2x4nD1 GLN 31 HA -0.43 0.13 0.74 -0.75 4.36 4.05 2x4nD1 GLN 31 HB2 -0.51 -0.02 0.07 -0.04 2.15 1.65 2x4nD1 GLN 31 HB3 -0.17 0.03 0.07 -0.04 2.02 1.90 2x4nD1 GLN 31 HG2 -0.43 -0.06 0.14 -0.04 2.40 2.01 2x4nD1 GLN 31 HG3 -0.97 -0.05 0.03 -0.04 2.39 1.35 2x4nD1 GLN 31 HE21 -0.15 -0.06 -0.08 -0.04 6.97 6.64 2x4nD1 GLN 31 HE22 -0.25 0.45 0.06 -0.04 7.69 7.91 2x4nD1 PHE 32 H -0.26 0.61 0.43 -0.55 8.34 8.56 2x4nD1 PHE 32 HA -0.25 0.15 0.74 -0.75 4.62 4.50 2x4nD1 PHE 32 HB2 -0.77 -0.09 0.07 -0.04 3.15 2.32 2x4nD1 PHE 32 HB3 -0.12 0.09 -0.24 -0.04 3.06 2.75 2x4nD1 PHE 32 HD2 -0.18 -0.00 -0.17 -0.04 7.28 6.89 2x4nD1 PHE 32 HE2 -0.10 0.05 -0.32 -0.04 7.38 6.97 2x4nD1 PHE 32 HZ 0.13 -0.01 -0.13 -0.04 7.32 7.27 2x4nD1 VAL 33 H -0.60 0.18 0.35 -0.55 8.24 7.62 2x4nD1 VAL 33 HA -0.07 0.35 0.79 -0.75 4.13 4.45 2x4nD1 VAL 33 HB 0.01 -0.01 0.11 -0.04 2.12 2.20 2x4nD1 VAL 33 HG13 0.08 0.02 -0.16 -0.04 0.97 0.86 2x4nD1 VAL 33 HG23 -0.49 -0.05 -0.09 -0.04 0.95 0.29 2x4nD1 ARG 34 H 0.02 0.40 0.33 -0.55 8.46 8.66 2x4nD1 ARG 34 HA -0.05 0.29 0.55 -0.75 4.34 4.38 2x4nD1 ARG 34 HB2 -0.07 0.01 0.19 -0.04 1.90 1.99 2x4nD1 ARG 34 HB3 -0.11 0.09 0.10 -0.04 1.80 1.83 2x4nD1 ARG 34 HG2 -0.09 0.03 -0.15 -0.04 1.67 1.43 2x4nD1 ARG 34 HG3 -0.06 -0.03 -0.09 -0.04 1.67 1.45 2x4nD1 ARG 34 HD2 -0.06 -0.05 -0.43 -0.04 3.22 2.64 2x4nD1 ARG 34 HD3 -0.08 0.00 -0.13 -0.04 3.22 2.97 2x4nD1 PHE 35 H 0.07 0.56 0.42 -0.55 8.34 8.85 2x4nD1 PHE 35 HA 0.02 0.21 0.67 -0.75 4.62 4.76 2x4nD1 PHE 35 HB2 0.08 0.03 -0.11 -0.04 3.15 3.10 2x4nD1 PHE 35 HB3 0.11 -0.08 0.05 -0.04 3.06 3.09 2x4nD1 PHE 35 HD2 0.23 0.02 -0.51 -0.04 7.28 6.97 2x4nD1 PHE 35 HE2 0.14 0.01 -0.40 -0.04 7.38 7.09 2x4nD1 PHE 35 HZ 0.05 0.09 -0.14 -0.04 7.32 7.28 2x4nD1 ASP 36 H -0.73 0.24 0.07 -0.55 8.40 7.44 2x4nD1 ASP 36 HA -0.10 0.33 1.09 -0.75 4.63 5.20 2x4nD1 ASP 36 HB2 -0.12 0.07 -0.08 -0.04 2.71 2.54 2x4nD1 ASP 36 HB3 -0.19 -0.06 0.21 -0.04 2.70 2.61 2x4nD1 SER 37 H 0.11 0.68 0.29 -0.55 8.46 8.99 2x4nD1 SER 37 HA -0.02 0.05 0.37 -0.75 4.49 4.14 2x4nD1 SER 37 HB2 0.16 0.09 0.12 -0.04 3.95 4.28 2x4nD1 SER 37 HB3 0.39 0.02 0.23 -0.04 3.93 4.53 2x4nD1 ASP 38 H -0.05 -0.07 -0.49 -0.55 8.40 7.24 2x4nD1 ASP 38 HA -0.02 0.20 0.68 -0.75 4.63 4.73 2x4nD1 ASP 38 HB2 -0.03 -0.08 0.03 -0.04 2.71 2.59 2x4nD1 ASP 38 HB3 -0.03 0.02 0.03 -0.04 2.70 2.68 2x4nD1 ALA 39 H -0.16 0.49 -0.02 -0.55 8.40 8.15 2x4nD1 ALA 39 HA -0.08 0.07 0.41 -0.75 4.34 3.98 2x4nD1 ALA 39 HB3 -0.16 -0.05 0.17 -0.04 1.41 1.33 2x4nD1 ALA 40 H -0.08 0.06 0.18 -0.55 8.40 8.02 2x4nD1 ALA 40 HA -0.04 0.23 0.39 -0.75 4.34 4.16 2x4nD1 ALA 40 HB3 -0.04 0.00 0.09 -0.04 1.41 1.42 2x4nD1 SER 41 H -0.08 -0.03 -0.02 -0.55 8.46 7.78 2x4nD1 SER 41 HA -0.03 0.14 0.30 -0.75 4.49 4.15 2x4nD1 SER 41 HB2 -0.04 0.06 0.00 -0.04 3.95 3.92 2x4nD1 SER 41 HB3 -0.07 -0.03 0.08 -0.04 3.93 3.87 2x4nD1 GLN 42 H -0.10 0.03 -0.22 -0.55 8.47 7.63 2x4nD1 GLN 42 HA 0.03 -0.00 0.19 -0.75 4.36 3.83 2x4nD1 GLN 42 HB2 0.07 0.22 0.15 -0.04 2.15 2.55 2x4nD1 GLN 42 HB3 0.15 -0.06 0.17 -0.04 2.02 2.24 2x4nD1 GLN 42 HG2 0.00 0.09 -0.40 -0.04 2.40 2.06 2x4nD1 GLN 42 HG3 0.04 -0.03 -0.06 -0.04 2.39 2.30 2x4nD1 GLN 42 HE21 -0.06 0.28 -0.05 -0.04 6.97 7.09 2x4nD1 GLN 42 HE22 -0.06 0.27 -0.13 -0.04 7.69 7.74 2x4nD1 ARG 43 H 0.08 0.08 -0.09 -0.55 8.46 7.98 2x4nD1 ARG 43 HA 0.26 0.12 0.67 -0.75 4.34 4.63 2x4nD1 ARG 43 HB2 0.04 -0.08 -0.18 -0.04 1.90 1.64 2x4nD1 ARG 43 HB3 0.11 0.11 0.02 -0.04 1.80 2.00 2x4nD1 ARG 43 HG2 0.09 -0.01 -0.02 -0.04 1.67 1.70 2x4nD1 ARG 43 HG3 0.08 0.21 -0.63 -0.04 1.67 1.28 2x4nD1 ARG 43 HD2 0.03 0.00 -0.06 -0.04 3.22 3.16 2x4nD1 ARG 43 HD3 -0.00 -0.04 -0.09 -0.04 3.22 3.04 2x4nD1 MET 44 H 0.23 0.09 0.10 -0.55 8.47 8.34 2x4nD1 MET 44 HA 0.29 0.18 0.73 -0.75 4.52 4.97 2x4nD1 MET 44 HB2 0.15 -0.01 -0.14 -0.04 2.15 2.11 2x4nD1 MET 44 HB3 0.40 0.01 0.03 -0.04 2.03 2.43 2x4nD1 MET 44 HG2 0.15 -0.04 -0.10 -0.04 2.63 2.60 2x4nD1 MET 44 HG3 0.37 0.11 -0.08 -0.04 2.56 2.92 2x4nD1 MET 44 HE3 -0.04 0.01 -0.11 -0.04 2.10 1.92 2x4nD1 GLU 45 H 0.12 0.46 0.38 -0.55 8.60 9.02 2x4nD1 GLU 45 HA -0.34 0.21 0.92 -0.75 4.29 4.33 2x4nD1 GLU 45 HB2 -0.07 -0.05 0.06 -0.04 2.09 1.99 2x4nD1 GLU 45 HB3 -0.17 0.10 0.10 -0.04 1.99 1.98 2x4nD1 GLU 45 HG2 -0.13 0.03 -0.14 -0.04 2.34 2.06 2x4nD1 GLU 45 HG3 -0.03 0.15 -0.19 -0.04 2.34 2.22 2x4nD1 PRO 46 HA 0.27 0.23 0.79 -0.51 4.44 5.22 2x4nD1 PRO 46 HB2 -0.06 0.02 -0.03 -0.04 2.28 2.17 2x4nD1 PRO 46 HB3 0.23 0.05 -0.00 -0.04 2.02 2.26 2x4nD1 PRO 46 HG2 -0.26 0.02 0.08 -0.04 2.03 1.83 2x4nD1 PRO 46 HG3 -0.52 0.08 0.11 -0.04 2.03 1.65 2x4nD1 PRO 46 HD2 -0.45 0.08 0.26 -0.04 3.68 3.53 2x4nD1 PRO 46 HD3 -1.41 0.17 0.17 -0.04 3.65 2.54 2x4nD1 ARG 47 H -0.07 0.38 0.22 -0.55 8.46 8.43 2x4nD1 ARG 47 HA -0.09 0.14 0.53 -0.75 4.34 4.16 2x4nD1 ARG 47 HB2 -0.13 -0.07 -0.43 -0.04 1.90 1.23 2x4nD1 ARG 47 HB3 -0.10 -0.00 -0.00 -0.04 1.80 1.66 2x4nD1 ARG 47 HG2 -0.09 -0.03 -0.89 -0.04 1.67 0.62 2x4nD1 ARG 47 HG3 -0.13 -0.02 -0.40 -0.04 1.67 1.09 2x4nD1 ARG 47 HD2 -0.09 0.07 0.05 -0.04 3.22 3.21 2x4nD1 ARG 47 HD3 -0.09 -0.00 -0.22 -0.04 3.22 2.87 2x4nD1 ALA 48 H -0.20 0.08 0.22 -0.55 8.40 7.95 2x4nD1 ALA 48 HA -0.15 0.28 0.78 -0.75 4.34 4.49 2x4nD1 ALA 48 HB3 -0.76 0.07 0.10 -0.04 1.41 0.77 2x4nD1 PRO 49 HA -0.05 0.08 0.45 -0.51 4.44 4.42 2x4nD1 PRO 49 HB2 0.16 0.03 0.08 -0.04 2.28 2.51 2x4nD1 PRO 49 HB3 0.05 0.07 0.09 -0.04 2.02 2.18 2x4nD1 PRO 49 HG2 0.09 0.09 0.09 -0.04 2.03 2.26 2x4nD1 PRO 49 HG3 0.01 0.07 0.07 -0.04 2.03 2.15 2x4nD1 PRO 49 HD2 0.07 0.12 0.23 -0.04 3.68 4.06 2x4nD1 PRO 49 HD3 -0.03 0.25 0.16 -0.04 3.65 3.99 2x4nD1 TRP 50 H -0.32 0.15 -0.15 -0.55 7.97 7.11 2x4nD1 TRP 50 HA 0.03 0.14 0.28 -0.75 4.62 4.32 2x4nD1 TRP 50 HB2 0.01 0.08 -0.10 -0.04 3.23 3.18 2x4nD1 TRP 50 HB3 0.01 0.03 0.09 -0.04 3.23 3.32 2x4nD1 TRP 50 HD1 -0.00 0.00 0.08 -0.04 7.22 7.26 2x4nD1 TRP 50 HE1 -0.00 0.07 0.02 -0.04 10.20 10.25 2x4nD1 TRP 50 HE3 -0.05 0.02 -0.24 -0.04 7.59 7.28 2x4nD1 TRP 50 HZ2 -0.06 0.07 -0.10 -0.04 7.44 7.31 2x4nD1 TRP 50 HZ3 -0.70 -0.02 -0.06 -0.04 7.13 6.31 2x4nD1 TRP 50 HH2 -0.97 -0.02 -0.08 -0.04 7.19 6.07 2x4nD1 ILE 51 H -0.40 0.27 -0.59 -0.55 8.25 6.97 2x4nD1 ILE 51 HA -0.06 0.23 0.85 -0.75 4.18 4.44 2x4nD1 ILE 51 HB -0.97 -0.05 -0.06 -0.04 1.89 0.77 2x4nD1 ILE 51 HG12 -0.13 -0.00 -0.03 -0.04 1.49 1.29 2x4nD1 ILE 51 HG13 -0.38 -0.05 0.09 -0.04 1.21 0.84 2x4nD1 ILE 51 HG23 0.04 0.12 -0.01 -0.04 0.93 1.04 2x4nD1 ILE 51 HD13 -0.34 0.02 -0.03 -0.04 0.88 0.49 2x4nD1 GLU 52 H -0.02 0.31 -0.02 -0.55 8.60 8.32 2x4nD1 GLU 52 HA 0.17 0.02 0.36 -0.75 4.29 4.08 2x4nD1 GLU 52 HB2 0.03 0.20 0.22 -0.04 2.09 2.50 2x4nD1 GLU 52 HB3 0.02 -0.02 0.01 -0.04 1.99 1.95 2x4nD1 GLU 52 HG2 -0.06 -0.02 0.03 -0.04 2.34 2.24 2x4nD1 GLU 52 HG3 -0.06 0.11 0.05 -0.04 2.34 2.40 2x4nD1 GLN 53 H 0.12 0.18 -0.38 -0.55 8.47 7.85 2x4nD1 GLN 53 HA 0.18 0.14 0.80 -0.75 4.36 4.72 2x4nD1 GLN 53 HB2 0.09 0.05 0.09 -0.04 2.15 2.34 2x4nD1 GLN 53 HB3 0.09 0.00 0.12 -0.04 2.02 2.20 2x4nD1 GLN 53 HG2 0.07 -0.03 -0.11 -0.04 2.40 2.28 2x4nD1 GLN 53 HG3 0.06 0.02 -0.01 -0.04 2.39 2.41 2x4nD1 GLN 53 HE21 0.02 0.00 -0.05 -0.04 6.97 6.90 2x4nD1 GLN 53 HE22 0.03 -0.01 -0.09 -0.04 7.69 7.58 2x4nD1 GLU 54 H 0.35 0.34 -0.32 -0.55 8.60 8.43 2x4nD1 GLU 54 HA 0.01 0.15 0.67 -0.75 4.29 4.37 2x4nD1 GLU 54 HB2 -0.38 0.17 0.10 -0.04 2.09 1.94 2x4nD1 GLU 54 HB3 -0.65 -0.04 0.06 -0.04 1.99 1.32 2x4nD1 GLU 54 HG2 -1.82 -0.04 -0.01 -0.04 2.34 0.44 2x4nD1 GLU 54 HG3 -0.27 -0.07 -0.01 -0.04 2.34 1.95 2x4nD1 GLY 55 H 0.40 0.11 0.00 -0.55 8.43 8.39 2x4nD1 GLY 55 HA2 0.22 0.09 0.29 -0.51 4.01 4.10 2x4nD1 GLY 55 HA3 0.16 0.23 0.81 -0.51 4.01 4.70 2x4nD1 PRO 56 HA 0.29 0.09 0.48 -0.51 4.44 4.79 2x4nD1 PRO 56 HB2 0.11 -0.04 0.18 -0.04 2.28 2.48 2x4nD1 PRO 56 HB3 0.12 0.09 0.09 -0.04 2.02 2.28 2x4nD1 PRO 56 HG2 0.11 0.07 0.15 -0.04 2.03 2.31 2x4nD1 PRO 56 HG3 0.11 0.11 0.09 -0.04 2.03 2.30 2x4nD1 PRO 56 HD2 0.17 0.16 0.19 -0.04 3.68 4.15 2x4nD1 PRO 56 HD3 0.22 0.18 -0.02 -0.04 3.65 3.98 2x4nD1 GLU 57 H 0.12 0.21 0.02 -0.55 8.60 8.40 2x4nD1 GLU 57 HA 0.07 0.04 0.32 -0.75 4.29 3.96 2x4nD1 GLU 57 HB2 0.08 0.02 0.11 -0.04 2.09 2.27 2x4nD1 GLU 57 HB3 0.12 0.04 -0.02 -0.04 1.99 2.09 2x4nD1 GLU 57 HG2 0.05 -0.02 0.06 -0.04 2.34 2.39 2x4nD1 GLU 57 HG3 0.08 0.03 -0.00 -0.04 2.34 2.41 2x4nD1 TYR 58 H 0.17 0.09 -0.90 -0.55 8.29 7.10 2x4nD1 TYR 58 HA -0.14 0.06 0.55 -0.75 4.56 4.27 2x4nD1 TYR 58 HB2 -0.09 0.03 -0.07 -0.04 3.06 2.89 2x4nD1 TYR 58 HB3 -0.34 0.17 -0.05 -0.04 2.98 2.72 2x4nD1 TYR 58 HD2 -1.03 0.02 -0.13 -0.04 7.15 5.97 2x4nD1 TYR 58 HE2 -0.75 0.00 -0.08 -0.04 6.85 5.98 2x4nD1 TRP 59 H 0.19 0.53 0.23 -0.55 7.97 8.38 2x4nD1 TRP 59 HA 0.04 -0.00 0.41 -0.75 4.62 4.31 2x4nD1 TRP 59 HB2 0.09 -0.03 0.15 -0.04 3.23 3.39 2x4nD1 TRP 59 HB3 0.07 0.04 0.06 -0.04 3.23 3.35 2x4nD1 TRP 59 HD1 0.12 -0.06 -0.13 -0.04 7.22 7.10 2x4nD1 TRP 59 HE1 0.05 -0.05 0.07 -0.04 10.20 10.23 2x4nD1 TRP 59 HE3 0.09 -0.02 -0.09 -0.04 7.59 7.53 2x4nD1 TRP 59 HZ2 -0.04 0.20 -0.14 -0.04 7.44 7.43 2x4nD1 TRP 59 HZ3 0.06 -0.03 -0.53 -0.04 7.13 6.59 2x4nD1 TRP 59 HH2 -0.02 -0.03 -0.13 -0.04 7.19 6.97 2x4nD1 ASP 60 H 0.16 0.78 -0.10 -0.55 8.40 8.70 2x4nD1 ASP 60 HA 0.09 0.07 0.48 -0.75 4.63 4.51 2x4nD1 ASP 60 HB2 0.06 0.04 -0.11 -0.04 2.71 2.67 2x4nD1 ASP 60 HB3 0.04 0.00 -0.08 -0.04 2.70 2.63 2x4nD1 GLY 61 H -0.05 0.39 -0.23 -0.55 8.43 7.99 2x4nD1 GLY 61 HA2 -0.07 0.01 0.52 -0.51 4.01 3.95 2x4nD1 GLY 61 HA3 -0.15 0.14 0.35 -0.51 4.01 3.85 2x4nD1 GLU 62 H -0.31 0.74 0.00 -0.55 8.60 8.48 2x4nD1 GLU 62 HA -0.23 -0.02 0.34 -0.75 4.29 3.63 2x4nD1 GLU 62 HB2 -0.17 0.08 0.08 -0.04 2.09 2.04 2x4nD1 GLU 62 HB3 -0.15 -0.08 -0.00 -0.04 1.99 1.72 2x4nD1 GLU 62 HG2 -1.17 0.24 0.05 -0.04 2.34 1.42 2x4nD1 GLU 62 HG3 -0.85 -0.02 -0.06 -0.04 2.34 1.38 2x4nD1 THR 63 H 0.01 0.52 -0.29 -0.55 8.28 7.97 2x4nD1 THR 63 HA -0.01 -0.10 0.47 -0.75 4.39 4.00 2x4nD1 THR 63 HB 0.05 0.15 0.24 -0.04 4.32 4.72 2x4nD1 THR 63 HG23 0.06 0.01 -0.05 -0.04 1.22 1.20 2x4nD1 ARG 64 H -0.03 0.62 -0.04 -0.55 8.46 8.46 2x4nD1 ARG 64 HA -0.05 0.01 0.43 -0.75 4.34 3.97 2x4nD1 ARG 64 HB2 -0.03 0.13 0.21 -0.04 1.90 2.17 2x4nD1 ARG 64 HB3 -0.06 0.10 0.26 -0.04 1.80 2.06 2x4nD1 ARG 64 HG2 -0.05 -0.04 -0.11 -0.04 1.67 1.43 2x4nD1 ARG 64 HG3 -0.04 -0.03 0.03 -0.04 1.67 1.59 2x4nD1 ARG 64 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.11 2x4nD1 ARG 64 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 2x4nD1 LYS 65 H -0.09 0.66 -0.10 -0.55 8.42 8.34 2x4nD1 LYS 65 HA -0.06 0.01 0.38 -0.75 4.32 3.90 2x4nD1 LYS 65 HB2 -0.11 0.11 0.11 -0.04 1.87 1.93 2x4nD1 LYS 65 HB3 -0.01 -0.07 -0.02 -0.04 1.79 1.65 2x4nD1 LYS 65 HG2 -0.08 -0.04 0.01 -0.04 1.46 1.31 2x4nD1 LYS 65 HG3 -0.09 0.06 0.04 -0.04 1.46 1.43 2x4nD1 LYS 65 HD2 -0.11 -0.04 -0.04 -0.04 1.69 1.46 2x4nD1 LYS 65 HD3 -0.11 -0.01 -0.03 -0.04 1.68 1.49 2x4nD1 LYS 65 HE2 -0.17 0.00 -0.19 -0.04 2.99 2.59 2x4nD1 LYS 65 HE3 -0.19 0.03 -0.15 -0.04 2.99 2.65 2x4nD1 VAL 66 H -0.12 0.68 -0.09 -0.55 8.24 8.15 2x4nD1 VAL 66 HA -0.12 -0.05 0.33 -0.75 4.13 3.53 2x4nD1 VAL 66 HB -0.13 0.08 0.08 -0.04 2.12 2.12 2x4nD1 VAL 66 HG13 -0.41 0.03 -0.08 -0.04 0.97 0.46 2x4nD1 VAL 66 HG23 0.08 -0.03 -0.06 -0.04 0.95 0.90 2x4nD1 LYS 67 H -0.20 0.60 -0.33 -0.55 8.42 7.93 2x4nD1 LYS 67 HA -0.36 0.01 0.54 -0.75 4.32 3.75 2x4nD1 LYS 67 HB2 -0.13 0.26 0.16 -0.04 1.87 2.12 2x4nD1 LYS 67 HB3 -0.12 -0.07 -0.02 -0.04 1.79 1.54 2x4nD1 LYS 67 HG2 -0.08 -0.05 0.01 -0.04 1.46 1.30 2x4nD1 LYS 67 HG3 -0.28 -0.05 -0.05 -0.04 1.46 1.05 2x4nD1 LYS 67 HD2 -0.04 0.02 -0.16 -0.04 1.69 1.48 2x4nD1 LYS 67 HD3 -0.04 -0.05 -0.02 -0.04 1.68 1.54 2x4nD1 LYS 67 HE2 0.05 -0.06 0.01 -0.04 2.99 2.95 2x4nD1 LYS 67 HE3 0.10 0.22 0.03 -0.04 2.99 3.30 2x4nD1 ALA 68 H -0.11 0.42 -0.17 -0.55 8.40 7.99 2x4nD1 ALA 68 HA -0.12 0.04 0.53 -0.75 4.34 4.03 2x4nD1 ALA 68 HB3 -0.11 0.04 0.14 -0.04 1.41 1.44 2x4nD1 HIS 69 H 0.00 0.61 0.00 -0.55 8.41 8.49 2x4nD1 HIS 69 HA -0.24 -0.04 0.34 -0.75 4.63 3.93 2x4nD1 HIS 69 HB2 -0.20 0.20 0.12 -0.04 3.26 3.34 2x4nD1 HIS 69 HB3 -0.32 -0.05 -0.11 -0.04 3.20 2.67 2x4nD1 HIS 69 HD2 -1.15 -0.04 -0.07 -0.04 6.97 5.67 2x4nD1 HIS 69 HE1 -0.16 -0.01 -0.09 -0.04 7.75 7.44 2x4nD1 SER 70 H -0.45 0.35 -0.70 -0.55 8.46 7.11 2x4nD1 SER 70 HA -1.62 -0.04 0.27 -0.75 4.49 2.34 2x4nD1 SER 70 HB2 -0.87 0.05 0.09 -0.04 3.95 3.17 2x4nD1 SER 70 HB3 -0.38 0.29 0.13 -0.04 3.93 3.93 2x4nD1 GLN 71 H -0.21 0.49 -0.17 -0.55 8.47 8.03 2x4nD1 GLN 71 HA -0.08 0.04 0.46 -0.75 4.36 4.03 2x4nD1 GLN 71 HB2 -0.09 0.09 0.15 -0.04 2.15 2.26 2x4nD1 GLN 71 HB3 -0.05 -0.06 0.04 -0.04 2.02 1.90 2x4nD1 GLN 71 HG2 -0.12 0.33 0.17 -0.04 2.40 2.74 2x4nD1 GLN 71 HG3 -0.07 -0.04 0.04 -0.04 2.39 2.28 2x4nD1 GLN 71 HE21 -0.05 -0.01 -0.04 -0.04 6.97 6.83 2x4nD1 GLN 71 HE22 -0.11 0.11 -0.02 -0.04 7.69 7.64 2x4nD1 THR 72 H -0.09 0.50 -0.07 -0.55 8.28 8.07 2x4nD1 THR 72 HA 0.02 0.02 0.42 -0.75 4.39 4.10 2x4nD1 THR 72 HB 0.04 0.13 0.12 -0.04 4.32 4.58 2x4nD1 THR 72 HG23 0.14 -0.02 -0.12 -0.04 1.22 1.18 2x4nD1 HIS 73 H 0.17 0.54 -0.20 -0.55 8.41 8.37 2x4nD1 HIS 73 HA 0.15 -0.02 0.32 -0.75 4.63 4.31 2x4nD1 HIS 73 HB2 0.16 0.18 0.03 -0.04 3.26 3.59 2x4nD1 HIS 73 HB3 0.22 -0.04 -0.04 -0.04 3.20 3.29 2x4nD1 HIS 73 HD2 0.11 -0.07 -0.10 -0.04 6.97 6.86 2x4nD1 HIS 73 HE1 0.14 -0.07 -0.17 -0.04 7.75 7.60 2x4nD1 ARG 74 H 0.07 0.35 -0.36 -0.55 8.46 7.97 2x4nD1 ARG 74 HA 0.09 0.03 0.54 -0.75 4.34 4.24 2x4nD1 ARG 74 HB2 0.03 0.12 0.14 -0.04 1.90 2.14 2x4nD1 ARG 74 HB3 0.01 0.08 0.20 -0.04 1.80 2.05 2x4nD1 ARG 74 HG2 0.02 -0.03 -0.16 -0.04 1.67 1.46 2x4nD1 ARG 74 HG3 0.04 -0.04 0.07 -0.04 1.67 1.70 2x4nD1 ARG 74 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 2x4nD1 ARG 74 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 2x4nD1 VAL 75 H 0.03 0.66 -0.02 -0.55 8.24 8.36 2x4nD1 VAL 75 HA -0.00 0.04 0.52 -0.75 4.13 3.93 2x4nD1 VAL 75 HB 0.01 0.11 0.17 -0.04 2.12 2.37 2x4nD1 VAL 75 HG13 -0.02 -0.03 -0.07 -0.04 0.97 0.81 2x4nD1 VAL 75 HG23 -0.01 0.07 0.05 -0.04 0.95 1.02 2x4nD1 ASP 76 H 0.05 0.68 -0.06 -0.55 8.40 8.53 2x4nD1 ASP 76 HA -0.05 -0.04 0.35 -0.75 4.63 4.13 2x4nD1 ASP 76 HB2 0.07 0.08 0.13 -0.04 2.71 2.95 2x4nD1 ASP 76 HB3 0.04 -0.07 -0.03 -0.04 2.70 2.59 2x4nD1 LEU 77 H 0.05 0.48 -0.38 -0.55 8.37 7.97 2x4nD1 LEU 77 HA 0.05 -0.04 0.37 -0.75 4.35 3.97 2x4nD1 LEU 77 HB2 0.07 0.25 0.12 -0.04 1.64 2.03 2x4nD1 LEU 77 HB3 0.09 -0.05 -0.04 -0.04 1.64 1.60 2x4nD1 LEU 77 HG 0.13 0.25 0.06 -0.04 1.64 2.04 2x4nD1 LEU 77 HD13 0.13 -0.03 -0.13 -0.04 0.93 0.85 2x4nD1 LEU 77 HD23 0.19 -0.02 -0.11 -0.04 0.89 0.92 2x4nD1 GLY 78 H -0.02 0.38 -0.23 -0.55 8.43 8.02 2x4nD1 GLY 78 HA2 -0.03 0.05 0.49 -0.51 4.01 4.00 2x4nD1 GLY 78 HA3 -0.05 0.07 0.32 -0.51 4.01 3.84 2x4nD1 THR 79 H -0.14 0.46 -0.07 -0.55 8.28 7.98 2x4nD1 THR 79 HA -0.32 0.04 0.39 -0.75 4.39 3.74 2x4nD1 THR 79 HB -0.27 0.07 0.16 -0.04 4.32 4.23 2x4nD1 THR 79 HG23 -0.65 -0.02 -0.08 -0.04 1.22 0.43 2x4nD1 LEU 80 H -0.29 0.75 -0.02 -0.55 8.37 8.26 2x4nD1 LEU 80 HA -0.33 -0.03 0.46 -0.75 4.35 3.70 2x4nD1 LEU 80 HB2 -0.49 0.12 0.06 -0.04 1.64 1.29 2x4nD1 LEU 80 HB3 -1.03 -0.05 -0.01 -0.04 1.64 0.51 2x4nD1 LEU 80 HG -0.34 0.05 0.03 -0.04 1.64 1.35 2x4nD1 LEU 80 HD13 -0.33 -0.01 -0.08 -0.04 0.93 0.47 2x4nD1 LEU 80 HD23 -0.54 -0.03 -0.05 -0.04 0.89 0.23 2x4nD1 ARG 81 H -0.15 0.50 -0.25 -0.55 8.46 8.00 2x4nD1 ARG 81 HA -0.06 -0.02 0.45 -0.75 4.34 3.96 2x4nD1 ARG 81 HB2 -0.03 0.13 0.17 -0.04 1.90 2.12 2x4nD1 ARG 81 HB3 -0.05 0.15 0.14 -0.04 1.80 1.99 2x4nD1 ARG 81 HG2 -0.01 -0.11 -0.02 -0.04 1.67 1.49 2x4nD1 ARG 81 HG3 -0.00 0.01 -0.01 -0.04 1.67 1.63 2x4nD1 ARG 81 HD2 0.03 0.04 -0.23 -0.04 3.22 3.02 2x4nD1 ARG 81 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.10 2x4nD1 GLY 82 H -0.17 0.39 -0.38 -0.55 8.43 7.72 2x4nD1 GLY 82 HA2 -0.04 0.05 0.50 -0.51 4.01 4.01 2x4nD1 GLY 82 HA3 -0.13 0.07 0.32 -0.51 4.01 3.77 2x4nD1 TYR 83 H -0.25 0.46 0.07 -0.55 8.29 8.02 2x4nD1 TYR 83 HA -0.17 0.02 0.38 -0.75 4.56 4.04 2x4nD1 TYR 83 HB2 -0.28 0.08 0.15 -0.04 3.06 2.97 2x4nD1 TYR 83 HB3 -0.45 -0.13 0.06 -0.04 2.98 2.42 2x4nD1 TYR 83 HD2 -0.14 -0.02 -0.02 -0.04 7.15 6.93 2x4nD1 TYR 83 HE2 -0.14 -0.03 -0.05 -0.04 6.85 6.58 2x4nD1 TYR 84 H 0.12 0.33 -0.50 -0.55 8.29 7.68 2x4nD1 TYR 84 HA 0.05 0.12 0.83 -0.75 4.56 4.81 2x4nD1 TYR 84 HB2 0.02 0.09 0.02 -0.04 3.06 3.14 2x4nD1 TYR 84 HB3 0.06 -0.03 0.09 -0.04 2.98 3.06 2x4nD1 TYR 84 HD2 -0.03 0.22 0.03 -0.04 7.15 7.32 2x4nD1 TYR 84 HE2 0.01 -0.05 -0.01 -0.04 6.85 6.75 2x4nD1 ASN 85 H 0.06 0.24 -0.24 -0.55 8.53 8.05 2x4nD1 ASN 85 HA 0.03 0.04 0.41 -0.75 4.76 4.49 2x4nD1 ASN 85 HB2 0.03 0.00 -0.21 -0.04 2.88 2.67 2x4nD1 ASN 85 HB3 0.05 0.05 0.07 -0.04 2.79 2.92 2x4nD1 ASN 85 HD21 0.02 -0.05 0.02 -0.04 7.03 6.98 2x4nD1 ASN 85 HD22 0.03 -0.01 0.07 -0.04 7.74 7.79 2x4nD1 GLN 86 H 0.05 0.39 0.08 -0.55 8.47 8.44 2x4nD1 GLN 86 HA 0.07 0.14 0.83 -0.75 4.36 4.66 2x4nD1 GLN 86 HB2 -0.02 0.02 0.07 -0.04 2.15 2.18 2x4nD1 GLN 86 HB3 0.13 -0.10 0.14 -0.04 2.02 2.15 2x4nD1 GLN 86 HG2 0.10 -0.03 -0.01 -0.04 2.40 2.42 2x4nD1 GLN 86 HG3 0.10 0.14 -0.32 -0.04 2.39 2.27 2x4nD1 GLN 86 HE21 -0.06 -0.06 -0.03 -0.04 6.97 6.78 2x4nD1 GLN 86 HE22 0.07 0.01 -0.02 -0.04 7.69 7.71 2x4nD1 SER 87 H 0.09 0.06 0.17 -0.55 8.46 8.23 2x4nD1 SER 87 HA 0.05 0.17 0.51 -0.75 4.49 4.46 2x4nD1 SER 87 HB2 0.04 -0.08 0.15 -0.04 3.95 4.03 2x4nD1 SER 87 HB3 0.05 0.10 0.12 -0.04 3.93 4.15 2x4nD1 GLU 88 H 0.04 0.16 0.11 -0.55 8.60 8.37 2x4nD1 GLU 88 HA 0.07 0.27 0.82 -0.75 4.29 4.69 2x4nD1 GLU 88 HB2 0.03 -0.02 0.11 -0.04 2.09 2.17 2x4nD1 GLU 88 HB3 0.03 -0.00 0.21 -0.04 1.99 2.18 2x4nD1 GLU 88 HG2 0.02 -0.01 0.01 -0.04 2.34 2.33 2x4nD1 GLU 88 HG3 0.03 0.11 -0.17 -0.04 2.34 2.27 2x4nD1 ALA 89 H 0.05 -0.04 -0.26 -0.55 8.40 7.61 2x4nD1 ALA 89 HA 0.02 0.23 0.84 -0.75 4.34 4.68 2x4nD1 ALA 89 HB3 0.02 0.00 -0.01 -0.04 1.41 1.38 2x4nD1 GLY 90 H 0.06 -0.01 -0.08 -0.55 8.43 7.86 2x4nD1 GLY 90 HA2 -0.05 0.15 0.77 -0.51 4.01 4.36 2x4nD1 GLY 90 HA3 -0.05 0.01 0.26 -0.51 4.01 3.72 2x4nD1 SER 91 H -0.12 0.11 0.14 -0.55 8.46 8.05 2x4nD1 SER 91 HA -0.03 0.09 0.49 -0.75 4.49 4.29 2x4nD1 SER 91 HB2 -0.05 0.02 0.12 -0.04 3.95 4.00 2x4nD1 SER 91 HB3 -0.10 -0.08 0.11 -0.04 3.93 3.82 2x4nD1 HIS 92 H 0.06 0.15 0.29 -0.55 8.41 8.36 2x4nD1 HIS 92 HA -0.10 0.18 0.90 -0.75 4.63 4.85 2x4nD1 HIS 92 HB2 0.08 0.00 0.05 -0.04 3.26 3.35 2x4nD1 HIS 92 HB3 -0.12 -0.04 0.07 -0.04 3.20 3.06 2x4nD1 HIS 92 HD2 0.05 0.12 -0.13 -0.04 6.97 6.97 2x4nD1 HIS 92 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.64 2x4nD1 THR 93 H -0.14 0.13 0.25 -0.55 8.28 7.98 2x4nD1 THR 93 HA 0.05 0.40 1.24 -0.75 4.39 5.33 2x4nD1 THR 93 HB -0.06 -0.20 0.09 -0.04 4.32 4.11 2x4nD1 THR 93 HG23 0.02 0.01 -0.16 -0.04 1.22 1.06 2x4nD1 VAL 94 H 0.10 0.87 0.47 -0.55 8.24 9.13 2x4nD1 VAL 94 HA 0.10 0.21 1.05 -0.75 4.13 4.74 2x4nD1 VAL 94 HB 0.12 0.06 0.18 -0.04 2.12 2.44 2x4nD1 VAL 94 HG13 -0.30 -0.02 -0.12 -0.04 0.97 0.49 2x4nD1 VAL 94 HG23 0.24 0.01 -0.02 -0.04 0.95 1.14 2x4nD1 GLN 95 H -0.08 0.45 0.32 -0.55 8.47 8.61 2x4nD1 GLN 95 HA 0.08 0.42 1.18 -0.75 4.36 5.29 2x4nD1 GLN 95 HB2 0.03 -0.10 0.03 -0.04 2.15 2.06 2x4nD1 GLN 95 HB3 0.06 0.01 -0.02 -0.04 2.02 2.03 2x4nD1 GLN 95 HG2 0.07 0.09 0.04 -0.04 2.40 2.56 2x4nD1 GLN 95 HG3 0.04 -0.04 -0.30 -0.04 2.39 2.05 2x4nD1 GLN 95 HE21 0.03 0.06 -0.10 -0.04 6.97 6.92 2x4nD1 GLN 95 HE22 0.03 -0.14 -0.17 -0.04 7.69 7.36 2x4nD1 ARG 96 H 0.16 0.59 0.41 -0.55 8.46 9.07 2x4nD1 ARG 96 HA -0.02 0.00 0.96 -0.75 4.34 4.54 2x4nD1 ARG 96 HB2 0.04 0.00 -0.08 -0.04 1.90 1.82 2x4nD1 ARG 96 HB3 0.54 -0.04 0.07 -0.04 1.80 2.33 2x4nD1 ARG 96 HG2 0.43 -0.06 -0.30 -0.04 1.67 1.71 2x4nD1 ARG 96 HG3 0.18 0.00 0.05 -0.04 1.67 1.86 2x4nD1 ARG 96 HD2 0.67 0.00 -0.07 -0.04 3.22 3.79 2x4nD1 ARG 96 HD3 0.06 -0.03 -0.10 -0.04 3.22 3.12 2x4nD1 MET 97 H 0.06 0.50 0.30 -0.55 8.47 8.79 2x4nD1 MET 97 HA -0.16 0.00 0.91 -0.75 4.52 4.51 2x4nD1 MET 97 HB2 -0.18 0.00 -0.04 -0.04 2.15 1.89 2x4nD1 MET 97 HB3 -0.05 0.00 0.04 -0.04 2.03 1.97 2x4nD1 MET 97 HG2 -0.94 0.21 0.08 -0.04 2.63 1.94 2x4nD1 MET 97 HG3 -0.75 -0.04 -0.07 -0.04 2.56 1.67 2x4nD1 MET 97 HE3 -0.12 -0.02 -0.15 -0.04 2.10 1.77 2x4nD1 TYR 98 H -0.21 0.51 0.42 -0.55 8.29 8.46 2x4nD1 TYR 98 HA 0.26 0.13 0.46 -0.75 4.56 4.65 2x4nD1 TYR 98 HB2 0.33 0.19 0.42 -0.04 3.06 3.96 2x4nD1 TYR 98 HB3 0.21 -0.03 0.22 -0.04 2.98 3.33 2x4nD1 TYR 98 HD2 0.35 0.02 -0.20 -0.04 7.15 7.28 2x4nD1 TYR 98 HE2 0.32 0.00 -0.10 -0.04 6.85 7.03 2x4nD1 GLY 99 H 0.17 0.52 0.45 -0.55 8.43 9.02 2x4nD1 GLY 99 HA2 0.30 -0.04 0.35 -0.51 4.01 4.11 2x4nD1 GLY 99 HA3 0.11 0.30 0.99 -0.51 4.01 4.89 2x4nD1 CYS 100 H -0.01 0.44 0.45 -0.55 8.50 8.84 2x4nD1 CYS 100 HA -0.31 0.20 1.20 -0.75 4.58 4.92 2x4nD1 CYS 100 HB2 0.07 0.07 0.12 -0.04 2.97 3.19 2x4nD1 CYS 100 HB3 0.07 0.03 0.09 -0.04 2.97 3.13 2x4nD1 ASP 101 H -0.19 0.69 0.50 -0.55 8.40 8.85 2x4nD1 ASP 101 HA -0.00 0.28 1.17 -0.75 4.63 5.32 2x4nD1 ASP 101 HB2 -0.07 -0.15 0.20 -0.04 2.71 2.64 2x4nD1 ASP 101 HB3 -0.02 0.10 0.08 -0.04 2.70 2.83 2x4nD1 VAL 102 H -0.02 0.49 0.29 -0.55 8.24 8.45 2x4nD1 VAL 102 HA -0.06 0.27 0.83 -0.75 4.13 4.42 2x4nD1 VAL 102 HB 0.05 -0.05 -0.09 -0.04 2.12 2.00 2x4nD1 VAL 102 HG13 0.01 -0.00 -0.45 -0.04 0.97 0.49 2x4nD1 VAL 102 HG23 -0.12 -0.02 -0.08 -0.04 0.95 0.70 2x4nD1 GLY 103 H 0.05 0.32 0.13 -0.55 8.43 8.39 2x4nD1 GLY 103 HA2 0.03 0.16 0.76 -0.51 4.01 4.45 2x4nD1 GLY 103 HA3 0.04 0.01 0.34 -0.51 4.01 3.89 2x4nD1 SER 104 H 0.06 0.10 0.05 -0.55 8.46 8.12 2x4nD1 SER 104 HA 0.19 0.72 0.34 -0.75 4.49 4.98 2x4nD1 SER 104 HB2 0.05 -0.11 0.08 -0.04 3.95 3.93 2x4nD1 SER 104 HB3 0.05 0.08 0.05 -0.04 3.93 4.07 2x4nD1 ASP 105 H 0.11 -0.07 -0.43 -0.55 8.40 7.46 2x4nD1 ASP 105 HA 0.02 0.21 0.57 -0.75 4.63 4.68 2x4nD1 ASP 105 HB2 0.04 0.04 0.12 -0.04 2.71 2.87 2x4nD1 ASP 105 HB3 0.04 -0.00 0.03 -0.04 2.70 2.72 2x4nD1 TRP 106 H 0.42 0.85 -0.32 -0.55 7.97 8.37 2x4nD1 TRP 106 HA 0.04 0.02 0.25 -0.75 4.62 4.18 2x4nD1 TRP 106 HB2 -0.00 0.19 -0.24 -0.04 3.23 3.14 2x4nD1 TRP 106 HB3 -0.01 -0.09 0.18 -0.04 3.23 3.27 2x4nD1 TRP 106 HD1 0.08 0.21 -0.10 -0.04 7.22 7.38 2x4nD1 TRP 106 HE1 0.07 0.10 -0.07 -0.04 10.20 10.26 2x4nD1 TRP 106 HE3 -0.06 -0.04 -0.01 -0.04 7.59 7.44 2x4nD1 TRP 106 HZ2 -0.15 0.05 -0.10 -0.04 7.44 7.20 2x4nD1 TRP 106 HZ3 -0.10 -0.03 -0.02 -0.04 7.13 6.94 2x4nD1 TRP 106 HH2 -0.13 -0.01 -0.15 -0.04 7.19 6.86 2x4nD1 ARG 107 H 0.16 -0.10 -0.43 -0.55 8.46 7.54 2x4nD1 ARG 107 HA 0.13 0.19 0.84 -0.75 4.34 4.74 2x4nD1 ARG 107 HB2 0.09 -0.10 -0.01 -0.04 1.90 1.84 2x4nD1 ARG 107 HB3 0.09 0.13 -0.01 -0.04 1.80 1.97 2x4nD1 ARG 107 HG2 0.07 -0.02 0.02 -0.04 1.67 1.70 2x4nD1 ARG 107 HG3 0.09 -0.01 0.09 -0.04 1.67 1.79 2x4nD1 ARG 107 HD2 0.10 0.14 -0.19 -0.04 3.22 3.23 2x4nD1 ARG 107 HD3 0.06 -0.04 -0.05 -0.04 3.22 3.16 2x4nD1 PHE 108 H 0.21 0.12 0.16 -0.55 8.34 8.27 2x4nD1 PHE 108 HA 0.00 0.08 0.48 -0.75 4.62 4.43 2x4nD1 PHE 108 HB2 -0.01 0.04 0.18 -0.04 3.15 3.32 2x4nD1 PHE 108 HB3 0.00 -0.01 0.12 -0.04 3.06 3.13 2x4nD1 PHE 108 HD2 -0.02 0.02 -0.10 -0.04 7.28 7.14 2x4nD1 PHE 108 HE2 -0.04 0.03 -0.20 -0.04 7.38 7.14 2x4nD1 PHE 108 HZ -0.03 -0.09 -0.17 -0.04 7.32 6.98 2x4nD1 LEU 109 H -1.05 0.30 0.36 -0.55 8.37 7.44 2x4nD1 LEU 109 HA -0.21 0.14 0.88 -0.75 4.35 4.41 2x4nD1 LEU 109 HB2 -0.16 -0.03 -0.21 -0.04 1.64 1.19 2x4nD1 LEU 109 HB3 -0.22 -0.06 -0.03 -0.04 1.64 1.28 2x4nD1 LEU 109 HG -0.08 -0.01 -0.11 -0.04 1.64 1.40 2x4nD1 LEU 109 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.84 2x4nD1 LEU 109 HD23 -0.04 -0.02 -0.29 -0.04 0.89 0.50 2x4nD1 ARG 110 H -0.60 0.33 0.38 -0.55 8.46 8.02 2x4nD1 ARG 110 HA -0.28 0.15 0.48 -0.75 4.34 3.94 2x4nD1 ARG 110 HB2 0.05 0.07 0.13 -0.04 1.90 2.12 2x4nD1 ARG 110 HB3 -0.06 0.13 0.08 -0.04 1.80 1.91 2x4nD1 ARG 110 HG2 -0.07 -0.08 -0.07 -0.04 1.67 1.41 2x4nD1 ARG 110 HG3 0.14 -0.02 -0.12 -0.04 1.67 1.62 2x4nD1 ARG 110 HD2 0.06 -0.02 -0.09 -0.04 3.22 3.13 2x4nD1 ARG 110 HD3 0.07 0.01 -0.05 -0.04 3.22 3.20 2x4nD1 GLY 111 H 0.17 0.26 0.22 -0.55 8.43 8.53 2x4nD1 GLY 111 HA2 -0.23 0.21 1.10 -0.51 4.01 4.58 2x4nD1 GLY 111 HA3 0.14 0.01 0.42 -0.51 4.01 4.07 2x4nD1 TYR 112 H -0.25 0.51 0.42 -0.55 8.29 8.42 2x4nD1 TYR 112 HA 0.12 0.15 0.59 -0.75 4.56 4.67 2x4nD1 TYR 112 HB2 0.12 -0.08 -0.01 -0.04 3.06 3.05 2x4nD1 TYR 112 HB3 0.08 0.12 0.02 -0.04 2.98 3.17 2x4nD1 TYR 112 HD2 0.07 -0.00 -0.36 -0.04 7.15 6.81 2x4nD1 TYR 112 HE2 0.02 0.01 -0.27 -0.04 6.85 6.56 2x4nD1 HIS 113 H 0.34 0.21 0.11 -0.55 8.41 8.53 2x4nD1 HIS 113 HA 0.39 0.21 0.92 -0.75 4.63 5.39 2x4nD1 HIS 113 HB2 0.18 0.08 -0.09 -0.04 3.26 3.39 2x4nD1 HIS 113 HB3 0.17 -0.09 0.16 -0.04 3.20 3.41 2x4nD1 HIS 113 HD2 -0.01 -0.01 0.04 -0.04 6.97 6.95 2x4nD1 HIS 113 HE1 0.28 -0.02 -0.11 -0.04 7.75 7.86 2x4nD1 GLN 114 H 0.16 0.62 0.41 -0.55 8.47 9.11 2x4nD1 GLN 114 HA 0.35 0.23 1.23 -0.75 4.36 5.41 2x4nD1 GLN 114 HB2 0.13 -0.02 0.07 -0.04 2.15 2.29 2x4nD1 GLN 114 HB3 0.18 -0.01 0.13 -0.04 2.02 2.28 2x4nD1 GLN 114 HG2 0.21 0.00 -0.13 -0.04 2.40 2.44 2x4nD1 GLN 114 HG3 0.14 -0.01 -0.07 -0.04 2.39 2.42 2x4nD1 GLN 114 HE21 0.10 0.02 -0.04 -0.04 6.97 7.01 2x4nD1 GLN 114 HE22 0.17 -0.01 0.00 -0.04 7.69 7.81 2x4nD1 TYR 115 H 0.35 0.27 0.35 -0.55 8.29 8.70 2x4nD1 TYR 115 HA 0.20 0.23 1.05 -0.75 4.56 5.28 2x4nD1 TYR 115 HB2 0.40 0.07 -0.13 -0.04 3.06 3.35 2x4nD1 TYR 115 HB3 0.38 -0.29 0.19 -0.04 2.98 3.22 2x4nD1 TYR 115 HD2 0.27 -0.04 -0.10 -0.04 7.15 7.23 2x4nD1 TYR 115 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.78 2x4nD1 ALA 116 H -0.08 0.64 0.42 -0.55 8.40 8.83 2x4nD1 ALA 116 HA 0.30 0.19 0.99 -0.75 4.34 5.07 2x4nD1 ALA 116 HB3 0.10 -0.02 -0.16 -0.04 1.41 1.29 2x4nD1 TYR 117 H 0.27 0.63 0.17 -0.55 8.29 8.81 2x4nD1 TYR 117 HA 0.01 0.27 0.94 -0.75 4.56 5.03 2x4nD1 TYR 117 HB2 -0.15 -0.04 -0.00 -0.04 3.06 2.83 2x4nD1 TYR 117 HB3 -0.00 0.01 0.12 -0.04 2.98 3.07 2x4nD1 TYR 117 HD2 -0.20 0.01 0.05 -0.04 7.15 6.97 2x4nD1 TYR 117 HE2 -0.22 0.02 -0.09 -0.04 6.85 6.51 2x4nD1 ASP 118 H -0.27 0.60 0.24 -0.55 8.40 8.43 2x4nD1 ASP 118 HA -0.18 0.01 0.39 -0.75 4.63 4.09 2x4nD1 ASP 118 HB2 -0.35 0.11 -0.18 -0.04 2.71 2.25 2x4nD1 ASP 118 HB3 -0.17 0.05 0.25 -0.04 2.70 2.79 2x4nD1 GLY 119 H -0.01 0.03 -0.29 -0.55 8.43 7.60 2x4nD1 GLY 119 HA2 0.02 -0.03 0.19 -0.51 4.01 3.67 2x4nD1 GLY 119 HA3 -0.01 0.13 0.29 -0.51 4.01 3.91 2x4nD1 LYS 120 H 0.05 0.33 -0.54 -0.55 8.42 7.71 2x4nD1 LYS 120 HA 0.06 0.17 0.94 -0.75 4.32 4.73 2x4nD1 LYS 120 HB2 0.08 0.15 0.07 -0.04 1.87 2.13 2x4nD1 LYS 120 HB3 0.11 0.08 -0.01 -0.04 1.79 1.93 2x4nD1 LYS 120 HG2 0.05 -0.03 0.05 -0.04 1.46 1.49 2x4nD1 LYS 120 HG3 0.03 0.06 -0.11 -0.04 1.46 1.39 2x4nD1 LYS 120 HD2 0.07 -0.02 0.02 -0.04 1.69 1.71 2x4nD1 LYS 120 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 2x4nD1 LYS 120 HE2 0.03 0.03 0.02 -0.04 2.99 3.03 2x4nD1 LYS 120 HE3 0.02 -0.04 0.02 -0.04 2.99 2.94 2x4nD1 ASP 121 H 0.10 0.15 0.13 -0.55 8.40 8.22 2x4nD1 ASP 121 HA 0.18 0.05 0.57 -0.75 4.63 4.67 2x4nD1 ASP 121 HB2 0.09 0.02 0.12 -0.04 2.71 2.91 2x4nD1 ASP 121 HB3 0.12 0.00 -0.06 -0.04 2.70 2.71 2x4nD1 TYR 122 H 0.33 0.57 0.42 -0.55 8.29 9.06 2x4nD1 TYR 122 HA 0.13 0.16 1.02 -0.75 4.56 5.12 2x4nD1 TYR 122 HB2 0.27 -0.01 -0.11 -0.04 3.06 3.17 2x4nD1 TYR 122 HB3 0.35 -0.03 -0.13 -0.04 2.98 3.13 2x4nD1 TYR 122 HD2 0.01 0.05 -0.06 -0.04 7.15 7.11 2x4nD1 TYR 122 HE2 -0.13 -0.00 -0.09 -0.04 6.85 6.58 2x4nD1 ILE 123 H 0.42 0.30 0.26 -0.55 8.25 8.68 2x4nD1 ILE 123 HA 0.07 0.31 0.83 -0.75 4.18 4.63 2x4nD1 ILE 123 HB -0.37 -0.02 -0.18 -0.04 1.89 1.28 2x4nD1 ILE 123 HG12 0.31 -0.01 -0.19 -0.04 1.49 1.56 2x4nD1 ILE 123 HG13 0.04 0.11 -0.04 -0.04 1.21 1.29 2x4nD1 ILE 123 HG23 0.12 -0.01 -0.10 -0.04 0.93 0.90 2x4nD1 ILE 123 HD13 -0.63 0.01 -0.15 -0.04 0.88 0.07 2x4nD1 ALA 124 H 0.34 0.51 0.32 -0.55 8.40 9.03 2x4nD1 ALA 124 HA 0.47 0.27 1.16 -0.75 4.34 5.49 2x4nD1 ALA 124 HB3 0.21 0.01 -0.01 -0.04 1.41 1.58 2x4nD1 LEU 125 H 0.35 0.57 0.32 -0.55 8.37 9.07 2x4nD1 LEU 125 HA -0.54 0.12 0.80 -0.75 4.35 3.97 2x4nD1 LEU 125 HB2 -0.32 0.02 0.17 -0.04 1.64 1.46 2x4nD1 LEU 125 HB3 -0.01 -0.11 0.18 -0.04 1.64 1.67 2x4nD1 LEU 125 HG -0.31 0.10 -0.04 -0.04 1.64 1.35 2x4nD1 LEU 125 HD13 -1.36 0.06 -0.14 -0.04 0.93 -0.54 2x4nD1 LEU 125 HD23 -0.20 0.01 -0.08 -0.04 0.89 0.58 2x4nD1 LYS 126 H -0.17 0.59 0.32 -0.55 8.42 8.60 2x4nD1 LYS 126 HA 0.02 0.11 0.47 -0.75 4.32 4.17 2x4nD1 LYS 126 HB2 -0.07 -0.14 0.06 -0.04 1.87 1.68 2x4nD1 LYS 126 HB3 -0.01 -0.05 0.09 -0.04 1.79 1.78 2x4nD1 LYS 126 HG2 0.04 0.04 -0.10 -0.04 1.46 1.40 2x4nD1 LYS 126 HG3 0.01 -0.00 -0.38 -0.04 1.46 1.05 2x4nD1 LYS 126 HD2 0.00 -0.06 -0.06 -0.04 1.69 1.53 2x4nD1 LYS 126 HD3 0.02 0.03 -0.04 -0.04 1.68 1.65 2x4nD1 LYS 126 HE2 0.05 0.01 -0.13 -0.04 2.99 2.88 2x4nD1 LYS 126 HE3 0.03 0.02 -0.03 -0.04 2.99 2.96 2x4nD1 GLU 127 H 0.02 0.16 0.16 -0.55 8.60 8.40 2x4nD1 GLU 127 HA 0.06 0.20 0.35 -0.75 4.29 4.15 2x4nD1 GLU 127 HB2 0.05 0.07 0.15 -0.04 2.09 2.32 2x4nD1 GLU 127 HB3 0.04 -0.00 0.16 -0.04 1.99 2.15 2x4nD1 GLU 127 HG2 0.02 -0.12 0.04 -0.04 2.34 2.24 2x4nD1 GLU 127 HG3 0.03 0.06 -0.21 -0.04 2.34 2.18 2x4nD1 ASP 128 H -0.01 -0.04 -0.38 -0.55 8.40 7.42 2x4nD1 ASP 128 HA 0.02 0.19 0.52 -0.75 4.63 4.60 2x4nD1 ASP 128 HB2 -0.01 0.08 0.04 -0.04 2.71 2.78 2x4nD1 ASP 128 HB3 -0.00 0.04 0.05 -0.04 2.70 2.75 2x4nD1 LEU 129 H -0.07 0.59 -0.29 -0.55 8.37 8.06 2x4nD1 LEU 129 HA -0.17 0.03 0.22 -0.75 4.35 3.67 2x4nD1 LEU 129 HB2 -0.04 0.21 0.21 -0.04 1.64 1.98 2x4nD1 LEU 129 HB3 -0.08 -0.08 0.14 -0.04 1.64 1.58 2x4nD1 LEU 129 HG 0.06 0.18 -0.44 -0.04 1.64 1.39 2x4nD1 LEU 129 HD13 0.09 -0.04 -0.04 -0.04 0.93 0.90 2x4nD1 LEU 129 HD23 0.04 0.05 -0.17 -0.04 0.89 0.76 2x4nD1 ARG 130 H -0.13 -0.16 -0.22 -0.55 8.46 7.41 2x4nD1 ARG 130 HA -0.09 0.21 0.81 -0.75 4.34 4.51 2x4nD1 ARG 130 HB2 -0.04 -0.06 -0.09 -0.04 1.90 1.67 2x4nD1 ARG 130 HB3 -0.02 0.02 0.02 -0.04 1.80 1.78 2x4nD1 ARG 130 HG2 -0.04 0.16 -0.52 -0.04 1.67 1.23 2x4nD1 ARG 130 HG3 -0.03 -0.08 -0.21 -0.04 1.67 1.31 2x4nD1 ARG 130 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2x4nD1 ARG 130 HD3 -0.01 0.05 -0.07 -0.04 3.22 3.15 2x4nD1 SER 131 H -0.20 -0.07 0.13 -0.55 8.46 7.78 2x4nD1 SER 131 HA -0.08 0.27 0.91 -0.75 4.49 4.84 2x4nD1 SER 131 HB2 0.05 0.03 0.15 -0.04 3.95 4.14 2x4nD1 SER 131 HB3 0.00 0.09 -0.12 -0.04 3.93 3.87 2x4nD1 TRP 132 H 0.23 0.25 0.20 -0.55 7.97 8.10 2x4nD1 TRP 132 HA 0.09 0.24 1.10 -0.75 4.62 5.30 2x4nD1 TRP 132 HB2 0.03 0.01 0.02 -0.04 3.23 3.24 2x4nD1 TRP 132 HB3 0.07 0.02 -0.08 -0.04 3.23 3.19 2x4nD1 TRP 132 HD1 0.08 0.05 -0.06 -0.04 7.22 7.25 2x4nD1 TRP 132 HE1 0.13 -0.03 -0.21 -0.04 10.20 10.04 2x4nD1 TRP 132 HE3 0.27 -0.01 -0.49 -0.04 7.59 7.32 2x4nD1 TRP 132 HZ2 -0.10 -0.07 -0.26 -0.04 7.44 6.97 2x4nD1 TRP 132 HZ3 0.47 0.07 -0.16 -0.04 7.13 7.47 2x4nD1 TRP 132 HH2 -0.37 0.02 -0.13 -0.04 7.19 6.66 2x4nD1 THR 133 H 0.30 0.80 0.37 -0.55 8.28 9.20 2x4nD1 THR 133 HA 0.10 0.19 0.96 -0.75 4.39 4.88 2x4nD1 THR 133 HB 0.14 -0.04 0.16 -0.04 4.32 4.53 2x4nD1 THR 133 HG23 0.06 0.01 -0.22 -0.04 1.22 1.02 2x4nD1 ALA 134 H 0.01 0.23 0.07 -0.55 8.40 8.17 2x4nD1 ALA 134 HA -0.11 0.19 0.99 -0.75 4.34 4.65 2x4nD1 ALA 134 HB3 -0.19 -0.02 -0.14 -0.04 1.41 1.02 2x4nD1 ALA 135 H -0.16 0.61 0.24 -0.55 8.40 8.55 2x4nD1 ALA 135 HA -0.00 0.06 0.24 -0.75 4.34 3.88 2x4nD1 ALA 135 HB3 0.02 -0.05 -0.00 -0.04 1.41 1.34 2x4nD1 ASP 136 H -0.15 -0.02 -0.08 -0.55 8.40 7.61 2x4nD1 ASP 136 HA -0.03 0.27 0.65 -0.75 4.63 4.77 2x4nD1 ASP 136 HB2 0.03 -0.10 0.24 -0.04 2.71 2.84 2x4nD1 ASP 136 HB3 0.05 0.22 -0.13 -0.04 2.70 2.79 2x4nD1 MET 137 H -0.05 0.23 0.17 -0.55 8.47 8.28 2x4nD1 MET 137 HA -0.12 0.13 0.40 -0.75 4.52 4.18 2x4nD1 MET 137 HB2 -0.06 0.04 0.15 -0.04 2.15 2.24 2x4nD1 MET 137 HB3 -0.10 0.04 0.12 -0.04 2.03 2.05 2x4nD1 MET 137 HG2 -0.07 0.06 0.03 -0.04 2.63 2.61 2x4nD1 MET 137 HG3 -0.13 0.01 -0.04 -0.04 2.56 2.36 2x4nD1 MET 137 HE3 -0.04 0.01 0.02 -0.04 2.10 2.05 2x4nD1 ALA 138 H -0.19 0.11 -0.02 -0.55 8.40 7.76 2x4nD1 ALA 138 HA -0.47 0.17 0.52 -0.75 4.34 3.81 2x4nD1 ALA 138 HB3 -0.38 0.04 0.04 -0.04 1.41 1.07 2x4nD1 ALA 139 H -0.31 0.07 -0.26 -0.55 8.40 7.36 2x4nD1 ALA 139 HA -0.66 0.04 0.29 -0.75 4.34 3.26 2x4nD1 ALA 139 HB3 -0.87 -0.01 0.09 -0.04 1.41 0.57 2x4nD1 GLN 140 H -0.32 0.34 -0.44 -0.55 8.47 7.50 2x4nD1 GLN 140 HA -0.40 0.01 0.45 -0.75 4.36 3.66 2x4nD1 GLN 140 HB2 -0.24 0.26 0.14 -0.04 2.15 2.27 2x4nD1 GLN 140 HB3 -0.26 -0.03 0.02 -0.04 2.02 1.71 2x4nD1 GLN 140 HG2 -0.17 0.34 0.11 -0.04 2.40 2.63 2x4nD1 GLN 140 HG3 -0.11 -0.02 0.02 -0.04 2.39 2.24 2x4nD1 GLN 140 HE21 -0.08 -0.02 -0.01 -0.04 6.97 6.82 2x4nD1 GLN 140 HE22 -0.11 0.11 -0.12 -0.04 7.69 7.53 2x4nD1 THR 141 H -0.43 0.44 -0.21 -0.55 8.28 7.53 2x4nD1 THR 141 HA -0.19 0.05 0.44 -0.75 4.39 3.94 2x4nD1 THR 141 HB -0.71 0.13 0.18 -0.04 4.32 3.88 2x4nD1 THR 141 HG23 -0.21 -0.01 -0.04 -0.04 1.22 0.92 2x4nD1 THR 142 H -0.50 0.29 -0.08 -0.55 8.28 7.44 2x4nD1 THR 142 HA -0.58 0.05 0.48 -0.75 4.39 3.59 2x4nD1 THR 142 HB -0.70 0.09 0.04 -0.04 4.32 3.70 2x4nD1 THR 142 HG23 -1.62 -0.01 -0.07 -0.04 1.22 -0.53 2x4nD1 LYS 143 H -0.59 0.58 -0.30 -0.55 8.42 7.56 2x4nD1 LYS 143 HA -0.61 -0.04 0.39 -0.75 4.32 3.30 2x4nD1 LYS 143 HB2 -0.35 -0.02 0.05 -0.04 1.87 1.50 2x4nD1 LYS 143 HB3 -0.53 0.32 0.21 -0.04 1.79 1.75 2x4nD1 LYS 143 HG2 -0.11 0.02 -0.19 -0.04 1.46 1.14 2x4nD1 LYS 143 HG3 0.00 -0.11 -0.01 -0.04 1.46 1.30 2x4nD1 LYS 143 HD2 -0.09 -0.08 -0.07 -0.04 1.69 1.41 2x4nD1 LYS 143 HD3 -0.16 0.05 0.01 -0.04 1.68 1.53 2x4nD1 LYS 143 HE2 0.16 -0.07 0.04 -0.04 2.99 3.08 2x4nD1 LYS 143 HE3 0.04 0.02 0.04 -0.04 2.99 3.05 2x4nD1 HIS 144 H -0.48 0.42 -0.20 -0.55 8.41 7.61 2x4nD1 HIS 144 HA -0.09 0.03 0.47 -0.75 4.63 4.29 2x4nD1 HIS 144 HB2 -0.14 0.11 0.18 -0.04 3.26 3.36 2x4nD1 HIS 144 HB3 -0.09 -0.03 0.04 -0.04 3.20 3.08 2x4nD1 HIS 144 HD2 -0.06 -0.04 -0.03 -0.04 6.97 6.79 2x4nD1 HIS 144 HE1 -0.10 -0.04 -0.08 -0.04 7.75 7.49 2x4nD1 LYS 145 H -0.18 0.56 -0.02 -0.55 8.42 8.23 2x4nD1 LYS 145 HA -0.00 0.04 0.44 -0.75 4.32 4.05 2x4nD1 LYS 145 HB2 -0.37 0.09 0.19 -0.04 1.87 1.74 2x4nD1 LYS 145 HB3 -0.00 -0.03 0.00 -0.04 1.79 1.72 2x4nD1 LYS 145 HG2 -0.03 -0.02 0.04 -0.04 1.46 1.41 2x4nD1 LYS 145 HG3 -0.11 0.16 0.10 -0.04 1.46 1.57 2x4nD1 LYS 145 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 2x4nD1 LYS 145 HD3 -0.22 -0.05 -0.00 -0.04 1.68 1.36 2x4nD1 LYS 145 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.88 2x4nD1 LYS 145 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 2x4nD1 TRP 146 H -0.23 0.58 -0.20 -0.55 7.97 7.57 2x4nD1 TRP 146 HA -0.10 0.02 0.30 -0.75 4.62 4.09 2x4nD1 TRP 146 HB2 -0.70 0.13 0.05 -0.04 3.23 2.67 2x4nD1 TRP 146 HB3 -0.26 -0.15 -0.01 -0.04 3.23 2.77 2x4nD1 TRP 146 HD1 -0.13 -0.03 -0.18 -0.04 7.22 6.83 2x4nD1 TRP 146 HE1 -0.13 0.01 -0.05 -0.04 10.20 9.99 2x4nD1 TRP 146 HE3 -2.39 -0.02 -0.15 -0.04 7.59 4.99 2x4nD1 TRP 146 HZ2 -0.17 0.00 -0.06 -0.04 7.44 7.17 2x4nD1 TRP 146 HZ3 -0.44 -0.01 -0.16 -0.04 7.13 6.48 2x4nD1 TRP 146 HH2 -0.25 -0.01 -0.09 -0.04 7.19 6.80 2x4nD1 GLU 147 H 0.05 0.46 -0.28 -0.55 8.60 8.28 2x4nD1 GLU 147 HA 0.13 -0.02 0.59 -0.75 4.29 4.24 2x4nD1 GLU 147 HB2 0.06 0.15 0.22 -0.04 2.09 2.48 2x4nD1 GLU 147 HB3 0.03 -0.01 0.03 -0.04 1.99 1.99 2x4nD1 GLU 147 HG2 0.18 -0.04 0.09 -0.04 2.34 2.52 2x4nD1 GLU 147 HG3 0.23 -0.00 0.09 -0.04 2.34 2.61 2x4nD1 ALA 148 H 0.03 0.52 -0.11 -0.55 8.40 8.30 2x4nD1 ALA 148 HA -0.04 0.04 0.46 -0.75 4.34 4.04 2x4nD1 ALA 148 HB3 0.03 0.03 0.14 -0.04 1.41 1.58 2x4nD1 ALA 149 H 0.10 0.33 -0.18 -0.55 8.40 8.11 2x4nD1 ALA 149 HA 0.15 0.13 0.50 -0.75 4.34 4.38 2x4nD1 ALA 149 HB3 0.10 -0.03 0.06 -0.04 1.41 1.50 2x4nD1 HIS 150 H -0.02 0.30 -0.73 -0.55 8.41 7.41 2x4nD1 HIS 150 HA 0.11 0.04 0.36 -0.75 4.63 4.38 2x4nD1 HIS 150 HB2 0.03 0.14 -0.08 -0.04 3.26 3.31 2x4nD1 HIS 150 HB3 0.03 -0.14 0.20 -0.04 3.20 3.26 2x4nD1 HIS 150 HD2 0.03 -0.08 0.06 -0.04 6.97 6.93 2x4nD1 HIS 150 HE1 0.03 -0.03 0.05 -0.04 7.75 7.76 2x4nD1 VAL 151 H 0.15 0.51 -0.17 -0.55 8.24 8.18 2x4nD1 VAL 151 HA -0.03 0.10 0.34 -0.75 4.13 3.78 2x4nD1 VAL 151 HB 0.09 -0.00 0.03 -0.04 2.12 2.20 2x4nD1 VAL 151 HG13 -0.40 -0.01 -0.19 -0.04 0.97 0.33 2x4nD1 VAL 151 HG23 -0.42 0.01 -0.02 -0.04 0.95 0.48 2x4nD1 ALA 152 H 0.29 0.17 -0.28 -0.55 8.40 8.03 2x4nD1 ALA 152 HA -0.06 -0.00 0.24 -0.75 4.34 3.77 2x4nD1 ALA 152 HB3 -0.08 0.05 -0.14 -0.04 1.41 1.19 2x4nD1 GLU 153 H 0.06 0.21 -0.22 -0.55 8.60 8.10 2x4nD1 GLU 153 HA -0.02 0.09 0.37 -0.75 4.29 3.98 2x4nD1 GLU 153 HB2 0.05 0.15 0.12 -0.04 2.09 2.37 2x4nD1 GLU 153 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 2x4nD1 GLU 153 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 2x4nD1 GLU 153 HG3 0.07 -0.07 0.07 -0.04 2.34 2.37 2x4nD1 GLN 154 H -0.00 0.31 -0.21 -0.55 8.47 8.02 2x4nD1 GLN 154 HA -0.03 0.03 0.50 -0.75 4.36 4.11 2x4nD1 GLN 154 HB2 -0.04 0.07 0.13 -0.04 2.15 2.27 2x4nD1 GLN 154 HB3 -0.08 0.10 0.20 -0.04 2.02 2.19 2x4nD1 GLN 154 HG2 -0.11 -0.05 -0.17 -0.04 2.40 2.03 2x4nD1 GLN 154 HG3 -0.06 -0.02 0.02 -0.04 2.39 2.28 2x4nD1 GLN 154 HE21 -0.12 0.00 -0.02 -0.04 6.97 6.79 2x4nD1 GLN 154 HE22 -0.12 -0.03 -0.04 -0.04 7.69 7.46 2x4nD1 LEU 155 H -0.09 0.55 0.04 -0.55 8.37 8.32 2x4nD1 LEU 155 HA -0.08 -0.05 0.39 -0.75 4.35 3.85 2x4nD1 LEU 155 HB2 -0.14 0.15 0.13 -0.04 1.64 1.74 2x4nD1 LEU 155 HB3 -0.13 -0.06 0.01 -0.04 1.64 1.42 2x4nD1 LEU 155 HG -0.21 0.20 0.02 -0.04 1.64 1.61 2x4nD1 LEU 155 HD13 -0.62 -0.02 -0.06 -0.04 0.93 0.19 2x4nD1 LEU 155 HD23 -0.33 -0.03 -0.00 -0.04 0.89 0.49 2x4nD1 ARG 156 H -0.06 0.82 -0.18 -0.55 8.46 8.49 2x4nD1 ARG 156 HA -0.06 -0.07 0.37 -0.75 4.34 3.82 2x4nD1 ARG 156 HB2 -0.08 0.15 0.14 -0.04 1.90 2.07 2x4nD1 ARG 156 HB3 -0.06 0.06 0.18 -0.04 1.80 1.94 2x4nD1 ARG 156 HG2 -0.08 -0.01 -0.17 -0.04 1.67 1.36 2x4nD1 ARG 156 HG3 -0.13 -0.12 -0.00 -0.04 1.67 1.38 2x4nD1 ARG 156 HD2 -0.08 -0.04 -0.02 -0.04 3.22 3.04 2x4nD1 ARG 156 HD3 -0.06 0.09 0.03 -0.04 3.22 3.23 2x4nD1 ALA 157 H -0.03 0.66 -0.07 -0.55 8.40 8.41 2x4nD1 ALA 157 HA -0.06 0.01 0.46 -0.75 4.34 4.00 2x4nD1 ALA 157 HB3 -0.01 0.02 0.15 -0.04 1.41 1.53 2x4nD1 TYR 158 H 0.09 0.56 -0.10 -0.55 8.29 8.30 2x4nD1 TYR 158 HA -0.01 -0.09 0.54 -0.75 4.56 4.25 2x4nD1 TYR 158 HB2 -0.06 -0.01 0.09 -0.04 3.06 3.04 2x4nD1 TYR 158 HB3 -0.08 0.22 0.21 -0.04 2.98 3.29 2x4nD1 TYR 158 HD2 -0.03 0.03 -0.01 -0.04 7.15 7.10 2x4nD1 TYR 158 HE2 0.20 0.00 -0.11 -0.04 6.85 6.90 2x4nD1 LEU 159 H 0.01 0.72 -0.02 -0.55 8.37 8.54 2x4nD1 LEU 159 HA -0.24 -0.08 0.25 -0.75 4.35 3.53 2x4nD1 LEU 159 HB2 -0.06 0.14 0.12 -0.04 1.64 1.80 2x4nD1 LEU 159 HB3 0.07 -0.08 0.07 -0.04 1.64 1.66 2x4nD1 LEU 159 HG 0.10 0.39 0.08 -0.04 1.64 2.17 2x4nD1 LEU 159 HD13 0.05 -0.04 -0.14 -0.04 0.93 0.75 2x4nD1 LEU 159 HD23 0.14 -0.01 0.03 -0.04 0.89 1.01 2x4nD1 GLU 160 H -0.21 0.46 -0.29 -0.55 8.60 8.01 2x4nD1 GLU 160 HA -0.48 0.09 0.82 -0.75 4.29 3.97 2x4nD1 GLU 160 HB2 -0.28 0.07 0.05 -0.04 2.09 1.89 2x4nD1 GLU 160 HB3 -0.42 -0.04 0.11 -0.04 1.99 1.60 2x4nD1 GLU 160 HG2 -1.80 -0.05 -0.07 -0.04 2.34 0.38 2x4nD1 GLU 160 HG3 -0.62 -0.00 -0.08 -0.04 2.34 1.61 2x4nD1 GLY 161 H -0.13 0.30 -0.25 -0.55 8.43 7.81 2x4nD1 GLY 161 HA2 -0.04 0.19 0.91 -0.51 4.01 4.56 2x4nD1 GLY 161 HA3 -0.02 0.04 0.45 -0.51 4.01 3.97 2x4nD1 THR 162 H 0.05 0.18 0.20 -0.55 8.28 8.16 2x4nD1 THR 162 HA 0.27 0.03 0.37 -0.75 4.39 4.31 2x4nD1 THR 162 HB 0.19 0.02 0.10 -0.04 4.32 4.59 2x4nD1 THR 162 HG23 0.18 -0.00 -0.02 -0.04 1.22 1.34 2x4nD1 CYS 163 H -0.38 0.66 -0.23 -0.55 8.50 8.00 2x4nD1 CYS 163 HA -0.04 -0.00 0.24 -0.75 4.58 4.02 2x4nD1 CYS 163 HB2 -1.10 -0.04 -0.11 -0.04 2.97 1.67 2x4nD1 CYS 163 HB3 -0.25 0.21 0.07 -0.04 2.97 2.95 2x4nD1 VAL 164 H -0.03 0.29 -0.17 -0.55 8.24 7.77 2x4nD1 VAL 164 HA 0.01 0.01 0.48 -0.75 4.13 3.88 2x4nD1 VAL 164 HB 0.06 0.02 -0.02 -0.04 2.12 2.14 2x4nD1 VAL 164 HG13 0.28 0.04 0.04 -0.04 0.97 1.29 2x4nD1 VAL 164 HG23 0.02 0.00 -0.09 -0.04 0.95 0.84 2x4nD1 GLU 165 H 0.02 0.60 -0.27 -0.55 8.60 8.41 2x4nD1 GLU 165 HA -0.08 0.04 0.32 -0.75 4.29 3.82 2x4nD1 GLU 165 HB2 0.11 0.07 0.02 -0.04 2.09 2.24 2x4nD1 GLU 165 HB3 -0.14 -0.06 -0.06 -0.04 1.99 1.69 2x4nD1 GLU 165 HG2 -0.04 -0.03 0.01 -0.04 2.34 2.24 2x4nD1 GLU 165 HG3 -0.00 0.15 0.01 -0.04 2.34 2.46 2x4nD1 TRP 166 H 0.22 0.60 -0.11 -0.55 7.97 8.14 2x4nD1 TRP 166 HA -0.30 0.06 0.69 -0.75 4.62 4.32 2x4nD1 TRP 166 HB2 -0.03 0.14 0.10 -0.04 3.23 3.40 2x4nD1 TRP 166 HB3 -0.39 -0.06 0.02 -0.04 3.23 2.77 2x4nD1 TRP 166 HD1 0.00 0.16 0.08 -0.04 7.22 7.42 2x4nD1 TRP 166 HE1 0.03 -0.02 -0.03 -0.04 10.20 10.14 2x4nD1 TRP 166 HE3 -0.21 -0.03 0.01 -0.04 7.59 7.33 2x4nD1 TRP 166 HZ2 0.06 -0.00 -0.03 -0.04 7.44 7.43 2x4nD1 TRP 166 HZ3 0.09 0.02 -0.02 -0.04 7.13 7.18 2x4nD1 TRP 166 HH2 0.12 0.01 -0.02 -0.04 7.19 7.25 2x4nD1 LEU 167 H -0.01 0.47 -0.21 -0.55 8.37 8.07 2x4nD1 LEU 167 HA -0.02 -0.01 0.49 -0.75 4.35 4.06 2x4nD1 LEU 167 HB2 0.01 0.03 0.11 -0.04 1.64 1.75 2x4nD1 LEU 167 HB3 -0.11 0.19 0.15 -0.04 1.64 1.83 2x4nD1 LEU 167 HG -0.31 0.05 -0.26 -0.04 1.64 1.09 2x4nD1 LEU 167 HD13 -0.06 -0.03 -0.06 -0.04 0.93 0.74 2x4nD1 LEU 167 HD23 -0.04 -0.04 -0.25 -0.04 0.89 0.52 2x4nD1 ARG 168 H -0.23 0.52 -0.21 -0.55 8.46 7.99 2x4nD1 ARG 168 HA -0.71 0.03 0.33 -0.75 4.34 3.23 2x4nD1 ARG 168 HB2 -0.13 0.11 0.13 -0.04 1.90 1.97 2x4nD1 ARG 168 HB3 0.05 -0.03 0.02 -0.04 1.80 1.81 2x4nD1 ARG 168 HG2 -0.36 -0.06 0.02 -0.04 1.67 1.23 2x4nD1 ARG 168 HG3 -0.13 0.23 0.08 -0.04 1.67 1.81 2x4nD1 ARG 168 HD2 0.36 -0.06 0.03 -0.04 3.22 3.51 2x4nD1 ARG 168 HD3 0.21 0.32 0.11 -0.04 3.22 3.82 2x4nD1 ARG 169 H -0.35 0.35 -0.15 -0.55 8.46 7.76 2x4nD1 ARG 169 HA -0.17 0.02 0.41 -0.75 4.34 3.84 2x4nD1 ARG 169 HB2 -0.61 0.07 0.15 -0.04 1.90 1.47 2x4nD1 ARG 169 HB3 -0.55 0.06 0.13 -0.04 1.80 1.39 2x4nD1 ARG 169 HG2 -0.11 -0.01 -0.13 -0.04 1.67 1.38 2x4nD1 ARG 169 HG3 -0.24 -0.01 0.05 -0.04 1.67 1.42 2x4nD1 ARG 169 HD2 -0.46 -0.02 -0.02 -0.04 3.22 2.69 2x4nD1 ARG 169 HD3 -0.40 -0.01 -0.00 -0.04 3.22 2.77 2x4nD1 TYR 170 H -0.41 0.56 -0.17 -0.55 8.29 7.71 2x4nD1 TYR 170 HA 0.00 -0.00 0.46 -0.75 4.56 4.26 2x4nD1 TYR 170 HB2 -0.22 0.12 0.10 -0.04 3.06 3.02 2x4nD1 TYR 170 HB3 -0.25 -0.09 -0.01 -0.04 2.98 2.60 2x4nD1 TYR 170 HD2 0.08 -0.03 -0.05 -0.04 7.15 7.10 2x4nD1 TYR 170 HE2 0.35 -0.05 -0.09 -0.04 6.85 7.03 2x4nD1 LEU 171 H -0.31 0.70 -0.11 -0.55 8.37 8.10 2x4nD1 LEU 171 HA -0.40 -0.04 0.31 -0.75 4.35 3.46 2x4nD1 LEU 171 HB2 -0.89 0.12 0.16 -0.04 1.64 0.99 2x4nD1 LEU 171 HB3 -0.60 0.00 -0.07 -0.04 1.64 0.93 2x4nD1 LEU 171 HG -0.55 0.14 -0.00 -0.04 1.64 1.19 2x4nD1 LEU 171 HD13 -1.44 -0.03 -0.16 -0.04 0.93 -0.74 2x4nD1 LEU 171 HD23 -0.68 -0.03 -0.09 -0.04 0.89 0.06 2x4nD1 GLU 172 H -0.08 0.70 -0.10 -0.55 8.60 8.58 2x4nD1 GLU 172 HA 0.12 -0.00 0.32 -0.75 4.29 3.97 2x4nD1 GLU 172 HB2 0.01 0.07 0.11 -0.04 2.09 2.24 2x4nD1 GLU 172 HB3 0.05 -0.08 0.04 -0.04 1.99 1.97 2x4nD1 GLU 172 HG2 0.38 -0.06 0.01 -0.04 2.34 2.63 2x4nD1 GLU 172 HG3 0.14 0.56 0.09 -0.04 2.34 3.09 2x4nD1 ASN 173 H -0.04 0.64 -0.11 -0.55 8.53 8.47 2x4nD1 ASN 173 HA 0.03 0.02 0.49 -0.75 4.76 4.55 2x4nD1 ASN 173 HB2 0.17 0.04 0.17 -0.04 2.88 3.22 2x4nD1 ASN 173 HB3 0.21 0.00 0.06 -0.04 2.79 3.03 2x4nD1 ASN 173 HD21 0.04 -0.07 -0.01 -0.04 7.03 6.95 2x4nD1 ASN 173 HD22 0.16 -0.04 -0.07 -0.04 7.74 7.76 2x4nD1 GLY 174 H -0.35 0.94 -0.05 -0.55 8.43 8.42 2x4nD1 GLY 174 HA2 -0.23 0.07 0.83 -0.51 4.01 4.17 2x4nD1 GLY 174 HA3 -1.39 -0.05 0.40 -0.51 4.01 2.46 2x4nD1 LYS 175 H -0.10 0.37 -0.51 -0.55 8.42 7.62 2x4nD1 LYS 175 HA -0.10 0.11 0.27 -0.75 4.32 3.85 2x4nD1 LYS 175 HB2 -0.00 -0.04 -0.00 -0.04 1.87 1.79 2x4nD1 LYS 175 HB3 -0.00 0.16 0.11 -0.04 1.79 2.02 2x4nD1 LYS 175 HG2 -0.02 0.17 0.08 -0.04 1.46 1.65 2x4nD1 LYS 175 HG3 -0.01 -0.12 -0.04 -0.04 1.46 1.25 2x4nD1 LYS 175 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.57 2x4nD1 LYS 175 HD3 0.01 0.04 0.05 -0.04 1.68 1.73 2x4nD1 LYS 175 HE2 0.01 0.09 0.06 -0.04 2.99 3.11 2x4nD1 LYS 175 HE3 0.01 -0.07 0.02 -0.04 2.99 2.91 2x4nD1 GLU 176 H -0.05 0.12 -0.22 -0.55 8.60 7.91 2x4nD1 GLU 176 HA -0.01 0.12 0.36 -0.75 4.29 4.00 2x4nD1 GLU 176 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 2x4nD1 GLU 176 HB3 0.01 -0.01 -0.04 -0.04 1.99 1.90 2x4nD1 GLU 176 HG2 0.01 0.03 0.08 -0.04 2.34 2.41 2x4nD1 GLU 176 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 2x4nD1 THR 177 H -0.14 0.19 -0.46 -0.55 8.28 7.31 2x4nD1 THR 177 HA -0.08 0.16 0.71 -0.75 4.39 4.43 2x4nD1 THR 177 HB -0.25 0.00 0.20 -0.04 4.32 4.23 2x4nD1 THR 177 HG23 0.05 0.01 -0.08 -0.04 1.22 1.16 2x4nD1 LEU 178 H -0.36 0.65 0.25 -0.55 8.37 8.36 2x4nD1 LEU 178 HA -0.03 0.02 0.34 -0.75 4.35 3.92 2x4nD1 LEU 178 HB2 -0.35 0.13 -0.03 -0.04 1.64 1.35 2x4nD1 LEU 178 HB3 -0.18 -0.06 0.03 -0.04 1.64 1.40 2x4nD1 LEU 178 HG -0.95 -0.02 0.13 -0.04 1.64 0.77 2x4nD1 LEU 178 HD13 -1.14 0.03 -0.17 -0.04 0.93 -0.40 2x4nD1 LEU 178 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.82 2x4nD1 GLN 179 H -0.05 0.24 -0.38 -0.55 8.47 7.73 2x4nD1 GLN 179 HA 0.16 0.18 0.73 -0.75 4.36 4.67 2x4nD1 GLN 179 HB2 0.03 0.22 0.10 -0.04 2.15 2.46 2x4nD1 GLN 179 HB3 0.11 -0.05 0.11 -0.04 2.02 2.16 2x4nD1 GLN 179 HG2 0.00 -0.03 -0.24 -0.04 2.40 2.09 2x4nD1 GLN 179 HG3 -0.05 -0.03 -0.03 -0.04 2.39 2.24 2x4nD1 GLN 179 HE21 0.25 -0.09 -0.20 -0.04 6.97 6.88 2x4nD1 GLN 179 HE22 0.05 0.62 -0.25 -0.04 7.69 8.06 2x4nD1 ARG 180 H 0.05 0.23 -0.41 -0.55 8.46 7.78 2x4nD1 ARG 180 HA 0.08 0.06 0.60 -0.75 4.34 4.33 2x4nD1 ARG 180 HB2 0.05 -0.06 0.04 -0.04 1.90 1.89 2x4nD1 ARG 180 HB3 0.01 0.16 0.03 -0.04 1.80 1.95 2x4nD1 ARG 180 HG2 0.05 0.03 -0.17 -0.04 1.67 1.54 2x4nD1 ARG 180 HG3 0.14 -0.14 -0.40 -0.04 1.67 1.22 2x4nD1 ARG 180 HD2 -0.01 -0.10 -0.07 -0.04 3.22 3.01 2x4nD1 ARG 180 HD3 -0.03 0.04 0.03 -0.04 3.22 3.22 2x4nD1 THR 181 H 0.12 0.19 0.09 -0.55 8.28 8.14 2x4nD1 THR 181 HA 0.31 0.23 0.37 -0.75 4.39 4.55 2x4nD1 THR 181 HB 0.20 -0.07 -0.03 -0.04 4.32 4.38 2x4nD1 THR 181 HG23 0.13 0.02 -0.09 -0.04 1.22 1.24 2x4nD1 ASP 182 H 0.33 0.28 0.10 -0.55 8.40 8.56 2x4nD1 ASP 182 HA 0.12 0.09 0.86 -0.75 4.63 4.95 2x4nD1 ASP 182 HB2 0.24 -0.17 0.14 -0.04 2.71 2.88 2x4nD1 ASP 182 HB3 0.13 0.26 0.11 -0.04 2.70 3.15 2x4nD1 ALA 183 H 0.08 0.17 0.16 -0.55 8.40 8.27 2x4nD1 ALA 183 HA -0.06 -0.02 0.49 -0.75 4.34 4.00 2x4nD1 ALA 183 HB3 0.05 0.05 -0.01 -0.04 1.41 1.45 2x4nD1 PRO 184 HA 0.16 0.26 0.28 -0.51 4.44 4.63 2x4nD1 PRO 184 HB2 -0.04 -0.05 -0.14 -0.04 2.28 2.01 2x4nD1 PRO 184 HB3 -0.08 -0.03 -0.05 -0.04 2.02 1.82 2x4nD1 PRO 184 HG2 -0.21 -0.02 -0.09 -0.04 2.03 1.67 2x4nD1 PRO 184 HG3 -0.67 0.09 -0.05 -0.04 2.03 1.36 2x4nD1 PRO 184 HD2 -0.09 0.08 0.06 -0.04 3.68 3.68 2x4nD1 PRO 184 HD3 -0.55 0.10 0.13 -0.04 3.65 3.29 2x4nD1 LYS 185 H 0.16 0.62 0.24 -0.55 8.42 8.88 2x4nD1 LYS 185 HA 0.08 0.00 0.83 -0.75 4.32 4.48 2x4nD1 LYS 185 HB2 0.12 0.00 0.11 -0.04 1.87 2.05 2x4nD1 LYS 185 HB3 0.08 0.00 0.02 -0.04 1.79 1.85 2x4nD1 LYS 185 HG2 0.05 0.00 0.01 -0.04 1.46 1.48 2x4nD1 LYS 185 HG3 0.08 0.00 0.00 -0.04 1.46 1.50 2x4nD1 LYS 185 HD2 0.05 -0.07 -0.06 -0.04 1.69 1.56 2x4nD1 LYS 185 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.60 2x4nD1 LYS 185 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.97 2x4nD1 LYS 185 HE3 0.04 0.12 0.01 -0.04 2.99 3.13 2x4nD1 THR 186 H 0.09 0.23 0.10 -0.55 8.28 8.16 2x4nD1 THR 186 HA 0.20 0.50 1.18 -0.75 4.39 5.51 2x4nD1 THR 186 HB 0.07 0.01 0.02 -0.04 4.32 4.37 2x4nD1 THR 186 HG23 0.03 0.01 -0.19 -0.04 1.22 1.03 2x4nD1 HIS 187 H 0.17 0.42 0.36 -0.55 8.41 8.82 2x4nD1 HIS 187 HA 0.11 0.09 0.33 -0.75 4.63 4.41 2x4nD1 HIS 187 HB2 0.10 -0.02 0.19 -0.04 3.26 3.49 2x4nD1 HIS 187 HB3 0.06 0.12 -0.02 -0.04 3.20 3.32 2x4nD1 HIS 187 HD2 0.11 0.11 -0.22 -0.04 6.97 6.93 2x4nD1 HIS 187 HE1 -0.61 -0.01 -0.14 -0.04 7.75 6.96 2x4nD1 MET 188 H 0.33 0.24 0.21 -0.55 8.47 8.71 2x4nD1 MET 188 HA 0.30 0.37 1.17 -0.75 4.52 5.61 2x4nD1 MET 188 HB2 0.45 -0.05 0.04 -0.04 2.15 2.55 2x4nD1 MET 188 HB3 0.64 0.04 -0.05 -0.04 2.03 2.62 2x4nD1 MET 188 HG2 0.30 0.05 -0.11 -0.04 2.63 2.83 2x4nD1 MET 188 HG3 0.19 -0.06 -0.29 -0.04 2.56 2.36 2x4nD1 MET 188 HE3 0.83 0.01 -0.11 -0.04 2.10 2.80 2x4nD1 THR 189 H 0.31 0.58 0.38 -0.55 8.28 9.00 2x4nD1 THR 189 HA 0.38 0.22 0.94 -0.75 4.39 5.17 2x4nD1 THR 189 HB 0.16 0.00 0.07 -0.04 4.32 4.51 2x4nD1 THR 189 HG23 0.38 0.01 -0.18 -0.04 1.22 1.40 2x4nD1 HIS 190 H -0.16 0.24 0.16 -0.55 8.41 8.11 2x4nD1 HIS 190 HA -0.50 0.34 1.01 -0.75 4.63 4.72 2x4nD1 HIS 190 HB2 -2.20 -0.02 -0.15 -0.04 3.26 0.85 2x4nD1 HIS 190 HB3 -0.51 -0.00 0.08 -0.04 3.20 2.72 2x4nD1 HIS 190 HD2 -1.63 -0.01 -0.07 -0.04 6.97 5.21 2x4nD1 HIS 190 HE1 -0.21 -0.02 -0.16 -0.04 7.75 7.32 2x4nD1 HIS 191 H -0.46 0.51 0.31 -0.55 8.41 8.23 2x4nD1 HIS 191 HA -0.05 0.19 0.88 -0.75 4.63 4.89 2x4nD1 HIS 191 HB2 -0.17 -0.05 0.01 -0.04 3.26 3.01 2x4nD1 HIS 191 HB3 -0.09 0.05 0.01 -0.04 3.20 3.12 2x4nD1 HIS 191 HD2 -0.10 -0.00 -0.27 -0.04 6.97 6.56 2x4nD1 HIS 191 HE1 0.02 0.01 -0.03 -0.04 7.75 7.72 2x4nD1 ALA 192 H 0.03 0.21 0.13 -0.55 8.40 8.23 2x4nD1 ALA 192 HA -0.10 0.12 0.95 -0.75 4.34 4.55 2x4nD1 ALA 192 HB3 -0.03 0.05 0.10 -0.04 1.41 1.48 2x4nD1 VAL 193 H -0.13 0.18 0.28 -0.55 8.24 8.03 2x4nD1 VAL 193 HA -0.07 0.09 0.58 -0.75 4.13 3.97 2x4nD1 VAL 193 HB -0.10 -0.06 -0.14 -0.04 2.12 1.77 2x4nD1 VAL 193 HG13 -0.05 -0.00 -0.19 -0.04 0.97 0.68 2x4nD1 VAL 193 HG23 -0.10 -0.01 -0.06 -0.04 0.95 0.74 2x4nD1 SER 194 H -0.14 0.57 0.20 -0.55 8.46 8.54 2x4nD1 SER 194 HA -0.16 0.21 0.44 -0.75 4.49 4.23 2x4nD1 SER 194 HB2 -0.55 -0.09 0.21 -0.04 3.95 3.47 2x4nD1 SER 194 HB3 -0.16 0.22 -0.05 -0.04 3.93 3.90 2x4nD1 ASP 195 H -0.42 0.21 0.16 -0.55 8.40 7.80 2x4nD1 ASP 195 HA -0.11 0.16 0.51 -0.75 4.63 4.43 2x4nD1 ASP 195 HB2 -0.04 0.05 0.16 -0.04 2.71 2.84 2x4nD1 ASP 195 HB3 -0.08 0.03 0.12 -0.04 2.70 2.72 2x4nD1 HIS 196 H -0.71 -0.09 -0.34 -0.55 8.41 6.72 2x4nD1 HIS 196 HA -0.01 0.23 0.90 -0.75 4.63 4.99 2x4nD1 HIS 196 HB2 -0.02 0.02 0.10 -0.04 3.26 3.33 2x4nD1 HIS 196 HB3 -0.01 0.09 -0.03 -0.04 3.20 3.20 2x4nD1 HIS 196 HD2 -0.01 0.06 -0.09 -0.04 6.97 6.89 2x4nD1 HIS 196 HE1 -0.02 0.06 -0.04 -0.04 7.75 7.71 2x4nD1 GLU 197 H -0.17 0.11 -0.08 -0.55 8.60 7.91 2x4nD1 GLU 197 HA -0.04 0.25 0.98 -0.75 4.29 4.72 2x4nD1 GLU 197 HB2 0.11 -0.07 -0.16 -0.04 2.09 1.93 2x4nD1 GLU 197 HB3 -0.05 -0.05 -0.11 -0.04 1.99 1.74 2x4nD1 GLU 197 HG2 -0.07 0.01 -0.18 -0.04 2.34 2.06 2x4nD1 GLU 197 HG3 -0.00 0.06 -0.12 -0.04 2.34 2.23 2x4nD1 ALA 198 H -0.18 0.77 0.31 -0.55 8.40 8.75 2x4nD1 ALA 198 HA -0.23 -0.06 1.12 -0.75 4.34 4.42 2x4nD1 ALA 198 HB3 -0.44 0.02 -0.08 -0.04 1.41 0.87 2x4nD1 THR 199 H -0.28 0.46 0.32 -0.55 8.28 8.23 2x4nD1 THR 199 HA -0.31 0.20 0.93 -0.75 4.39 4.45 2x4nD1 THR 199 HB -0.15 -0.06 0.11 -0.04 4.32 4.18 2x4nD1 THR 199 HG23 -0.20 0.00 -0.26 -0.04 1.22 0.72 2x4nD1 LEU 200 H -0.49 0.71 0.45 -0.55 8.37 8.49 2x4nD1 LEU 200 HA -0.35 0.32 1.12 -0.75 4.35 4.69 2x4nD1 LEU 200 HB2 -0.76 0.03 0.21 -0.04 1.64 1.08 2x4nD1 LEU 200 HB3 -0.69 -0.03 0.03 -0.04 1.64 0.91 2x4nD1 LEU 200 HG -0.16 0.04 0.03 -0.04 1.64 1.51 2x4nD1 LEU 200 HD13 -0.63 0.01 -0.11 -0.04 0.93 0.15 2x4nD1 LEU 200 HD23 -0.17 -0.01 -0.00 -0.04 0.89 0.67 2x4nD1 ARG 201 H 0.01 0.58 0.28 -0.55 8.46 8.78 2x4nD1 ARG 201 HA 0.12 0.29 1.12 -0.75 4.34 5.11 2x4nD1 ARG 201 HB2 -0.32 -0.01 -0.14 -0.04 1.90 1.39 2x4nD1 ARG 201 HB3 -0.06 -0.05 0.04 -0.04 1.80 1.68 2x4nD1 ARG 201 HG2 -0.98 -0.01 -0.42 -0.04 1.67 0.22 2x4nD1 ARG 201 HG3 -0.51 -0.01 -0.18 -0.04 1.67 0.92 2x4nD1 ARG 201 HD2 -0.65 -0.01 -0.15 -0.04 3.22 2.38 2x4nD1 ARG 201 HD3 -2.72 0.01 -0.17 -0.04 3.22 0.29 2x4nD1 CYS 202 H 0.34 0.78 0.35 -0.55 8.50 9.43 2x4nD1 CYS 202 HA 0.13 0.20 0.99 -0.75 4.58 5.16 2x4nD1 CYS 202 HB2 -0.30 -0.01 -0.02 -0.04 2.97 2.59 2x4nD1 CYS 202 HB3 -0.15 -0.03 0.13 -0.04 2.97 2.88 2x4nD1 TRP 203 H 0.16 0.75 0.39 -0.55 7.97 8.72 2x4nD1 TRP 203 HA 0.15 0.21 0.94 -0.75 4.62 5.17 2x4nD1 TRP 203 HB2 -0.61 -0.02 0.15 -0.04 3.23 2.71 2x4nD1 TRP 203 HB3 -0.01 0.04 -0.13 -0.04 3.23 3.08 2x4nD1 TRP 203 HD1 -0.39 0.04 -0.26 -0.04 7.22 6.57 2x4nD1 TRP 203 HE1 -0.11 -0.03 -0.16 -0.04 10.20 9.86 2x4nD1 TRP 203 HE3 0.25 0.09 -0.13 -0.04 7.59 7.76 2x4nD1 TRP 203 HZ2 -0.23 -0.01 -0.12 -0.04 7.44 7.05 2x4nD1 TRP 203 HZ3 0.35 -0.00 -0.12 -0.04 7.13 7.31 2x4nD1 TRP 203 HH2 0.16 0.01 -0.10 -0.04 7.19 7.21 2x4nD1 ALA 204 H 0.31 0.66 0.34 -0.55 8.40 9.15 2x4nD1 ALA 204 HA 0.21 0.18 0.75 -0.75 4.34 4.73 2x4nD1 ALA 204 HB3 0.00 -0.01 0.00 -0.04 1.41 1.37 2x4nD1 LEU 205 H 0.30 0.61 0.22 -0.55 8.37 8.95 2x4nD1 LEU 205 HA 0.33 0.18 1.11 -0.75 4.35 5.22 2x4nD1 LEU 205 HB2 0.18 0.03 0.04 -0.04 1.64 1.85 2x4nD1 LEU 205 HB3 0.13 -0.03 0.07 -0.04 1.64 1.77 2x4nD1 LEU 205 HG 0.36 -0.03 -0.31 -0.04 1.64 1.61 2x4nD1 LEU 205 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.77 2x4nD1 LEU 205 HD23 0.31 0.03 -0.04 -0.04 0.89 1.15 2x4nD1 SER 206 H 0.05 0.14 0.15 -0.55 8.46 8.25 2x4nD1 SER 206 HA -0.03 -0.06 0.33 -0.75 4.49 3.98 2x4nD1 SER 206 HB2 0.04 -0.07 -0.08 -0.04 3.95 3.80 2x4nD1 SER 206 HB3 0.07 0.10 -0.03 -0.04 3.93 4.03 2x4nD1 PHE 207 H -0.36 0.29 0.01 -0.55 8.34 7.73 2x4nD1 PHE 207 HA 0.05 0.31 0.77 -0.75 4.62 5.00 2x4nD1 PHE 207 HB2 -0.39 0.12 -0.03 -0.04 3.15 2.82 2x4nD1 PHE 207 HB3 -0.12 -0.08 -0.29 -0.04 3.06 2.52 2x4nD1 PHE 207 HD2 0.16 0.14 -0.39 -0.04 7.28 7.15 2x4nD1 PHE 207 HE2 0.12 0.15 -0.18 -0.04 7.38 7.44 2x4nD1 PHE 207 HZ 0.12 -0.02 -0.35 -0.04 7.32 7.02 2x4nD1 TYR 208 H 0.37 0.72 0.27 -0.55 8.29 9.10 2x4nD1 TYR 208 HA 0.42 -0.02 0.49 -0.75 4.56 4.69 2x4nD1 TYR 208 HB2 0.16 0.07 -0.10 -0.04 3.06 3.15 2x4nD1 TYR 208 HB3 0.17 -0.14 0.03 -0.04 2.98 3.01 2x4nD1 TYR 208 HD2 0.25 0.10 -0.09 -0.04 7.15 7.37 2x4nD1 TYR 208 HE2 0.22 0.10 -0.08 -0.04 6.85 7.06 2x4nD1 PRO 209 HA -1.00 0.11 0.33 -0.51 4.44 3.37 2x4nD1 PRO 209 HB2 -0.24 -0.10 0.05 -0.04 2.28 1.95 2x4nD1 PRO 209 HB3 -0.48 -0.02 0.17 -0.04 2.02 1.65 2x4nD1 PRO 209 HG2 -0.17 0.01 0.09 -0.04 2.03 1.92 2x4nD1 PRO 209 HG3 -0.19 0.16 0.11 -0.04 2.03 2.07 2x4nD1 PRO 209 HD2 -0.11 -0.01 0.12 -0.04 3.68 3.64 2x4nD1 PRO 209 HD3 0.10 0.26 0.60 -0.04 3.65 4.56 2x4nD1 ALA 210 H -0.36 0.06 0.11 -0.55 8.40 7.66 2x4nD1 ALA 210 HA -0.17 0.11 0.21 -0.75 4.34 3.74 2x4nD1 ALA 210 HB3 -0.82 -0.00 0.01 -0.04 1.41 0.55 2x4nD1 GLU 211 H -0.15 -0.04 -0.05 -0.55 8.60 7.82 2x4nD1 GLU 211 HA -0.08 -0.01 0.38 -0.75 4.29 3.83 2x4nD1 GLU 211 HB2 -0.13 -0.03 0.07 -0.04 2.09 1.96 2x4nD1 GLU 211 HB3 -0.17 -0.01 0.00 -0.04 1.99 1.78 2x4nD1 GLU 211 HG2 -0.11 -0.00 -0.07 -0.04 2.34 2.12 2x4nD1 GLU 211 HG3 -0.12 0.03 -0.26 -0.04 2.34 1.94 2x4nD1 ILE 212 H -0.06 0.22 0.24 -0.55 8.25 8.10 2x4nD1 ILE 212 HA -0.08 0.17 0.52 -0.75 4.18 4.04 2x4nD1 ILE 212 HB -0.17 0.24 -0.21 -0.04 1.89 1.71 2x4nD1 ILE 212 HG12 -0.18 -0.09 -0.17 -0.04 1.49 1.01 2x4nD1 ILE 212 HG13 -0.12 0.14 0.05 -0.04 1.21 1.25 2x4nD1 ILE 212 HG23 -0.11 -0.03 -0.16 -0.04 0.93 0.59 2x4nD1 ILE 212 HD13 -0.83 -0.02 -0.15 -0.04 0.88 -0.16 2x4nD1 THR 213 H -0.07 0.51 0.26 -0.55 8.28 8.44 2x4nD1 THR 213 HA -0.05 0.18 0.91 -0.75 4.39 4.68 2x4nD1 THR 213 HB -0.04 -0.05 0.12 -0.04 4.32 4.31 2x4nD1 THR 213 HG23 -0.03 0.00 -0.11 -0.04 1.22 1.04 2x4nD1 LEU 214 H -0.05 0.22 0.09 -0.55 8.37 8.08 2x4nD1 LEU 214 HA -0.09 0.30 0.94 -0.75 4.35 4.75 2x4nD1 LEU 214 HB2 -0.05 0.01 -0.00 -0.04 1.64 1.55 2x4nD1 LEU 214 HB3 -0.10 -0.02 -0.15 -0.04 1.64 1.33 2x4nD1 LEU 214 HG -0.07 -0.02 -0.24 -0.04 1.64 1.27 2x4nD1 LEU 214 HD13 -0.00 0.02 -0.30 -0.04 0.93 0.61 2x4nD1 LEU 214 HD23 -0.09 0.01 -0.19 -0.04 0.89 0.57 2x4nD1 THR 215 H -0.10 0.40 0.23 -0.55 8.28 8.27 2x4nD1 THR 215 HA 0.04 0.13 0.72 -0.75 4.39 4.53 2x4nD1 THR 215 HB 0.05 -0.02 0.05 -0.04 4.32 4.35 2x4nD1 THR 215 HG23 -0.01 0.01 -0.30 -0.04 1.22 0.88 2x4nD1 TRP 216 H 0.31 0.13 0.11 -0.55 7.97 7.97 2x4nD1 TRP 216 HA 0.16 0.37 1.08 -0.75 4.62 5.47 2x4nD1 TRP 216 HB2 0.10 -0.04 0.01 -0.04 3.23 3.26 2x4nD1 TRP 216 HB3 0.19 0.04 -0.09 -0.04 3.23 3.33 2x4nD1 TRP 216 HD1 0.06 -0.02 -0.30 -0.04 7.22 6.93 2x4nD1 TRP 216 HE1 0.03 0.55 -0.16 -0.04 10.20 10.58 2x4nD1 TRP 216 HE3 0.22 0.07 -0.18 -0.04 7.59 7.66 2x4nD1 TRP 216 HZ2 0.02 -0.06 -0.42 -0.04 7.44 6.94 2x4nD1 TRP 216 HZ3 0.17 0.06 -0.37 -0.04 7.13 6.95 2x4nD1 TRP 216 HH2 0.11 -0.03 -0.20 -0.04 7.19 7.02 2x4nD1 GLN 217 H 0.50 0.61 0.37 -0.55 8.47 9.41 2x4nD1 GLN 217 HA 0.15 0.30 0.73 -0.75 4.36 4.78 2x4nD1 GLN 217 HB2 0.32 0.01 -0.06 -0.04 2.15 2.38 2x4nD1 GLN 217 HB3 0.10 -0.15 -0.34 -0.04 2.02 1.59 2x4nD1 GLN 217 HG2 0.03 -0.02 -0.48 -0.04 2.40 1.89 2x4nD1 GLN 217 HG3 0.08 -0.05 -0.63 -0.04 2.39 1.75 2x4nD1 GLN 217 HE21 -0.26 0.03 -0.09 -0.04 6.97 6.60 2x4nD1 GLN 217 HE22 -0.15 -0.09 -0.14 -0.04 7.69 7.27 2x4nD1 ARG 218 H -0.02 0.66 0.17 -0.55 8.46 8.72 2x4nD1 ARG 218 HA -0.38 0.36 0.91 -0.75 4.34 4.47 2x4nD1 ARG 218 HB2 -0.60 -0.03 -0.03 -0.04 1.90 1.21 2x4nD1 ARG 218 HB3 -0.19 0.01 0.14 -0.04 1.80 1.72 2x4nD1 ARG 218 HG2 -0.25 0.02 -0.16 -0.04 1.67 1.24 2x4nD1 ARG 218 HG3 -0.83 0.00 -0.04 -0.04 1.67 0.76 2x4nD1 ARG 218 HD2 -0.12 -0.01 -0.02 -0.04 3.22 3.03 2x4nD1 ARG 218 HD3 -0.19 -0.01 -0.02 -0.04 3.22 2.96 2x4nD1 ASP 219 H -0.08 0.86 0.28 -0.55 8.40 8.91 2x4nD1 ASP 219 HA -0.00 0.07 0.34 -0.75 4.63 4.28 2x4nD1 ASP 219 HB2 -0.04 0.08 -0.09 -0.04 2.71 2.62 2x4nD1 ASP 219 HB3 -0.01 -0.01 0.24 -0.04 2.70 2.88 2x4nD1 GLY 220 H 0.03 0.03 -0.70 -0.55 8.43 7.24 2x4nD1 GLY 220 HA2 0.03 -0.01 0.15 -0.51 4.01 3.66 2x4nD1 GLY 220 HA3 0.01 0.19 0.60 -0.51 4.01 4.30 2x4nD1 GLU 221 H -0.01 0.55 -0.22 -0.55 8.60 8.37 2x4nD1 GLU 221 HA -0.01 0.11 0.84 -0.75 4.29 4.47 2x4nD1 GLU 221 HB2 -0.00 0.02 0.07 -0.04 2.09 2.13 2x4nD1 GLU 221 HB3 -0.01 0.02 0.03 -0.04 1.99 1.99 2x4nD1 GLU 221 HG2 -0.03 0.47 0.20 -0.04 2.34 2.94 2x4nD1 GLU 221 HG3 -0.01 -0.11 0.03 -0.04 2.34 2.20 2x4nD1 ASP 222 H -0.00 0.14 0.18 -0.55 8.40 8.17 2x4nD1 ASP 222 HA 0.06 0.24 0.57 -0.75 4.63 4.74 2x4nD1 ASP 222 HB2 0.01 -0.01 0.15 -0.04 2.71 2.82 2x4nD1 ASP 222 HB3 0.03 -0.10 0.07 -0.04 2.70 2.66 2x4nD1 GLN 223 H 0.13 0.41 0.21 -0.55 8.47 8.66 2x4nD1 GLN 223 HA 0.06 0.20 0.77 -0.75 4.36 4.64 2x4nD1 GLN 223 HB2 0.21 0.01 -0.04 -0.04 2.15 2.30 2x4nD1 GLN 223 HB3 0.11 -0.04 0.07 -0.04 2.02 2.12 2x4nD1 GLN 223 HG2 0.10 0.12 -0.19 -0.04 2.40 2.39 2x4nD1 GLN 223 HG3 0.15 -0.02 -0.21 -0.04 2.39 2.26 2x4nD1 GLN 223 HE21 0.03 0.02 -0.02 -0.04 6.97 6.96 2x4nD1 GLN 223 HE22 0.09 -0.02 -0.03 -0.04 7.69 7.69 2x4nD1 THR 224 H 0.05 0.20 -0.27 -0.55 8.28 7.71 2x4nD1 THR 224 HA 0.06 0.07 0.32 -0.75 4.39 4.09 2x4nD1 THR 224 HB 0.02 0.07 0.02 -0.04 4.32 4.40 2x4nD1 THR 224 HG23 0.02 0.00 0.04 -0.04 1.22 1.24 2x4nD1 GLN 225 H 0.03 0.08 -0.15 -0.55 8.47 7.88 2x4nD1 GLN 225 HA 0.02 0.15 0.46 -0.75 4.36 4.23 2x4nD1 GLN 225 HB2 0.02 -0.02 0.04 -0.04 2.15 2.14 2x4nD1 GLN 225 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 2x4nD1 GLN 225 HG2 0.01 0.04 0.03 -0.04 2.40 2.44 2x4nD1 GLN 225 HG3 0.01 -0.08 -0.00 -0.04 2.39 2.28 2x4nD1 GLN 225 HE21 0.00 0.01 0.00 -0.04 6.97 6.95 2x4nD1 GLN 225 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.65 2x4nD1 ASP 226 H 0.04 0.23 -0.34 -0.55 8.40 7.79 2x4nD1 ASP 226 HA 0.01 0.18 0.89 -0.75 4.63 4.96 2x4nD1 ASP 226 HB2 0.04 0.02 0.07 -0.04 2.71 2.81 2x4nD1 ASP 226 HB3 0.01 -0.04 0.20 -0.04 2.70 2.82 2x4nD1 THR 227 H 0.05 0.32 -0.23 -0.55 8.28 7.87 2x4nD1 THR 227 HA 0.06 0.20 0.89 -0.75 4.39 4.80 2x4nD1 THR 227 HB 0.11 0.10 0.14 -0.04 4.32 4.63 2x4nD1 THR 227 HG23 0.24 -0.03 -0.28 -0.04 1.22 1.10 2x4nD1 GLU 228 H 0.08 0.68 0.35 -0.55 8.60 9.17 2x4nD1 GLU 228 HA 0.03 0.15 0.92 -0.75 4.29 4.64 2x4nD1 GLU 228 HB2 0.08 0.03 0.07 -0.04 2.09 2.23 2x4nD1 GLU 228 HB3 0.23 -0.10 0.17 -0.04 1.99 2.26 2x4nD1 GLU 228 HG2 -0.00 -0.02 -0.32 -0.04 2.34 1.95 2x4nD1 GLU 228 HG3 0.02 0.04 0.00 -0.04 2.34 2.37 2x4nD1 LEU 229 H -0.06 0.26 0.17 -0.55 8.37 8.18 2x4nD1 LEU 229 HA -0.18 0.23 1.04 -0.75 4.35 4.69 2x4nD1 LEU 229 HB2 -0.02 0.01 -0.08 -0.04 1.64 1.51 2x4nD1 LEU 229 HB3 -0.08 -0.03 0.12 -0.04 1.64 1.61 2x4nD1 LEU 229 HG -0.13 0.12 -0.05 -0.04 1.64 1.54 2x4nD1 LEU 229 HD13 -0.04 0.02 0.05 -0.04 0.93 0.93 2x4nD1 LEU 229 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 2x4nD1 VAL 230 H -0.70 0.35 0.23 -0.55 8.24 7.57 2x4nD1 VAL 230 HA -0.34 0.17 0.96 -0.75 4.13 4.16 2x4nD1 VAL 230 HB -0.42 0.04 0.09 -0.04 2.12 1.79 2x4nD1 VAL 230 HG13 -1.12 0.00 -0.09 -0.04 0.97 -0.27 2x4nD1 VAL 230 HG23 -1.01 0.04 -0.02 -0.04 0.95 -0.07 2x4nD1 GLU 231 H -0.17 0.09 0.13 -0.55 8.60 8.11 2x4nD1 GLU 231 HA -0.09 0.00 0.54 -0.75 4.29 3.98 2x4nD1 GLU 231 HB2 -0.06 0.00 0.04 -0.04 2.09 2.03 2x4nD1 GLU 231 HB3 -0.05 0.00 0.07 -0.04 1.99 1.96 2x4nD1 GLU 231 HG2 -0.09 -0.05 0.12 -0.04 2.34 2.27 2x4nD1 GLU 231 HG3 -0.06 0.00 0.06 -0.04 2.34 2.30 2x4nD1 THR 232 H -0.04 0.09 0.20 -0.55 8.28 7.98 2x4nD1 THR 232 HA 0.08 0.29 0.68 -0.75 4.39 4.69 2x4nD1 THR 232 HB -0.02 -0.09 0.10 -0.04 4.32 4.27 2x4nD1 THR 232 HG23 0.17 0.04 -0.07 -0.04 1.22 1.31 2x4nD1 ARG 233 H 0.14 0.52 0.40 -0.55 8.46 8.96 2x4nD1 ARG 233 HA 0.11 0.19 0.91 -0.75 4.34 4.80 2x4nD1 ARG 233 HB2 0.07 0.07 0.03 -0.04 1.90 2.03 2x4nD1 ARG 233 HB3 0.04 0.06 -0.11 -0.04 1.80 1.74 2x4nD1 ARG 233 HG2 0.10 0.10 0.03 -0.04 1.67 1.86 2x4nD1 ARG 233 HG3 0.12 -0.07 -0.18 -0.04 1.67 1.50 2x4nD1 ARG 233 HD2 0.10 0.02 -0.07 -0.04 3.22 3.23 2x4nD1 ARG 233 HD3 0.05 0.01 -0.08 -0.04 3.22 3.16 2x4nD1 PRO 234 HA -0.20 0.21 0.85 -0.51 4.44 4.79 2x4nD1 PRO 234 HB2 -0.05 -0.03 0.01 -0.04 2.28 2.16 2x4nD1 PRO 234 HB3 -0.11 0.06 0.09 -0.04 2.02 2.03 2x4nD1 PRO 234 HG2 0.05 0.04 0.08 -0.04 2.03 2.16 2x4nD1 PRO 234 HG3 0.16 0.06 0.06 -0.04 2.03 2.27 2x4nD1 PRO 234 HD2 0.06 0.11 0.21 -0.04 3.68 4.02 2x4nD1 PRO 234 HD3 0.11 0.17 0.25 -0.04 3.65 4.14 2x4nD1 ALA 235 H -0.21 0.69 0.32 -0.55 8.40 8.65 2x4nD1 ALA 235 HA -0.01 0.14 0.59 -0.75 4.34 4.31 2x4nD1 ALA 235 HB3 -0.07 -0.03 0.01 -0.04 1.41 1.29 2x4nD1 GLY 236 H -0.14 0.05 -0.05 -0.55 8.43 7.75 2x4nD1 GLY 236 HA2 -0.05 0.04 0.28 -0.51 4.01 3.76 2x4nD1 GLY 236 HA3 -0.04 0.27 0.82 -0.51 4.01 4.55 2x4nD1 ASP 237 H -0.11 0.00 -0.05 -0.55 8.40 7.70 2x4nD1 ASP 237 HA -0.05 0.29 0.88 -0.75 4.63 5.00 2x4nD1 ASP 237 HB2 -0.04 0.06 0.15 -0.04 2.71 2.84 2x4nD1 ASP 237 HB3 -0.04 0.06 -0.09 -0.04 2.70 2.58 2x4nD1 GLY 238 H -0.14 0.05 -0.10 -0.55 8.43 7.69 2x4nD1 GLY 238 HA2 -0.11 0.03 0.35 -0.51 4.01 3.78 2x4nD1 GLY 238 HA3 -0.08 0.20 0.68 -0.51 4.01 4.31 2x4nD1 THR 239 H -0.20 -0.13 -0.28 -0.55 8.28 7.13 2x4nD1 THR 239 HA -0.11 0.40 0.95 -0.75 4.39 4.88 2x4nD1 THR 239 HB -0.09 0.04 -0.02 -0.04 4.32 4.20 2x4nD1 THR 239 HG23 -0.02 0.05 -0.22 -0.04 1.22 0.99 2x4nD1 PHE 240 H -0.31 0.68 0.30 -0.55 8.34 8.46 2x4nD1 PHE 240 HA -0.19 0.12 1.16 -0.75 4.62 4.96 2x4nD1 PHE 240 HB2 -0.76 0.09 -0.05 -0.04 3.15 2.39 2x4nD1 PHE 240 HB3 -0.22 0.04 0.05 -0.04 3.06 2.89 2x4nD1 PHE 240 HD2 -0.02 0.11 -0.30 -0.04 7.28 7.02 2x4nD1 PHE 240 HE2 0.12 0.00 -0.06 -0.04 7.38 7.40 2x4nD1 PHE 240 HZ 0.13 0.22 0.05 -0.04 7.32 7.68 2x4nD1 GLN 241 H 0.08 0.71 0.41 -0.55 8.47 9.12 2x4nD1 GLN 241 HA 0.29 0.28 0.90 -0.75 4.36 5.08 2x4nD1 GLN 241 HB2 0.23 -0.02 -0.04 -0.04 2.15 2.28 2x4nD1 GLN 241 HB3 0.40 0.03 0.14 -0.04 2.02 2.55 2x4nD1 GLN 241 HG2 0.09 -0.07 -0.17 -0.04 2.40 2.21 2x4nD1 GLN 241 HG3 0.04 -0.06 -0.38 -0.04 2.39 1.95 2x4nD1 GLN 241 HE21 0.06 0.05 -0.02 -0.04 6.97 7.02 2x4nD1 GLN 241 HE22 0.04 -0.09 -0.04 -0.04 7.69 7.56 2x4nD1 LYS 242 H 0.45 0.55 0.33 -0.55 8.42 9.20 2x4nD1 LYS 242 HA 0.00 0.07 0.47 -0.75 4.32 4.11 2x4nD1 LYS 242 HB2 0.24 0.10 -0.18 -0.04 1.87 1.99 2x4nD1 LYS 242 HB3 0.15 -0.05 -0.08 -0.04 1.79 1.77 2x4nD1 LYS 242 HG2 -0.06 0.01 -0.09 -0.04 1.46 1.28 2x4nD1 LYS 242 HG3 -0.09 0.15 0.06 -0.04 1.46 1.54 2x4nD1 LYS 242 HD2 0.03 0.01 -0.03 -0.04 1.69 1.65 2x4nD1 LYS 242 HD3 -0.04 -0.09 -0.12 -0.04 1.68 1.39 2x4nD1 LYS 242 HE2 -0.05 -0.02 0.03 -0.04 2.99 2.91 2x4nD1 LYS 242 HE3 -0.08 0.03 0.03 -0.04 2.99 2.92 2x4nD1 TRP 243 H -0.47 0.20 0.21 -0.55 7.97 7.36 2x4nD1 TRP 243 HA -0.24 0.33 0.71 -0.75 4.62 4.67 2x4nD1 TRP 243 HB2 -0.90 -0.03 0.04 -0.04 3.23 2.30 2x4nD1 TRP 243 HB3 -1.27 0.03 -0.06 -0.04 3.23 1.88 2x4nD1 TRP 243 HD1 -0.83 0.01 -0.18 -0.04 7.22 6.18 2x4nD1 TRP 243 HE1 -0.06 0.02 -0.10 -0.04 10.20 10.02 2x4nD1 TRP 243 HE3 -0.20 0.02 -0.53 -0.04 7.59 6.84 2x4nD1 TRP 243 HZ2 -0.06 0.02 -0.10 -0.04 7.44 7.26 2x4nD1 TRP 243 HZ3 -0.09 -0.00 -0.11 -0.04 7.13 6.89 2x4nD1 TRP 243 HH2 -0.07 0.01 -0.13 -0.04 7.19 6.96 2x4nD1 ALA 244 H 0.26 0.39 0.28 -0.55 8.40 8.78 2x4nD1 ALA 244 HA 0.25 0.38 0.99 -0.75 4.34 5.21 2x4nD1 ALA 244 HB3 0.17 -0.01 -0.09 -0.04 1.41 1.43 2x4nD1 ALA 245 H 0.40 0.71 0.36 -0.55 8.40 9.32 2x4nD1 ALA 245 HA 0.13 0.38 1.30 -0.75 4.34 5.40 2x4nD1 ALA 245 HB3 0.02 -0.03 -0.02 -0.04 1.41 1.34 2x4nD1 VAL 246 H -0.55 0.64 0.41 -0.55 8.24 8.19 2x4nD1 VAL 246 HA -0.22 0.30 0.91 -0.75 4.13 4.37 2x4nD1 VAL 246 HB -0.43 0.06 -0.07 -0.04 2.12 1.64 2x4nD1 VAL 246 HG13 -0.22 0.04 -0.17 -0.04 0.97 0.58 2x4nD1 VAL 246 HG23 -1.59 -0.02 0.02 -0.04 0.95 -0.69 2x4nD1 VAL 247 H -0.18 0.27 0.16 -0.55 8.24 7.95 2x4nD1 VAL 247 HA -0.28 0.15 0.99 -0.75 4.13 4.23 2x4nD1 VAL 247 HB -0.11 0.03 0.16 -0.04 2.12 2.16 2x4nD1 VAL 247 HG13 -0.11 -0.02 -0.21 -0.04 0.97 0.59 2x4nD1 VAL 247 HG23 -0.11 0.00 -0.05 -0.04 0.95 0.75 2x4nD1 VAL 248 H -0.37 0.73 0.38 -0.55 8.24 8.43 2x4nD1 VAL 248 HA -0.25 0.26 0.98 -0.75 4.13 4.37 2x4nD1 VAL 248 HB -0.56 0.04 -0.02 -0.04 2.12 1.54 2x4nD1 VAL 248 HG13 -1.16 0.03 -0.15 -0.04 0.97 -0.35 2x4nD1 VAL 248 HG23 -0.34 0.02 -0.17 -0.04 0.95 0.42 2x4nD1 PRO 249 HA -0.01 0.19 0.71 -0.51 4.44 4.82 2x4nD1 PRO 249 HB2 0.03 -0.00 -0.02 -0.04 2.28 2.25 2x4nD1 PRO 249 HB3 0.02 0.08 0.13 -0.04 2.02 2.21 2x4nD1 PRO 249 HG2 0.05 0.05 0.08 -0.04 2.03 2.17 2x4nD1 PRO 249 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 2x4nD1 PRO 249 HD2 0.07 0.05 0.19 -0.04 3.68 3.95 2x4nD1 PRO 249 HD3 -0.00 0.24 0.26 -0.04 3.65 4.11 2x4nD1 SER 250 H 0.01 0.68 0.06 -0.55 8.46 8.67 2x4nD1 SER 250 HA -0.00 0.00 0.34 -0.75 4.49 4.08 2x4nD1 SER 250 HB2 0.02 0.00 -0.04 -0.04 3.95 3.89 2x4nD1 SER 250 HB3 -0.00 0.00 -0.21 -0.04 3.93 3.67 2x4nD1 GLY 251 H 0.03 0.09 0.17 -0.55 8.43 8.17 2x4nD1 GLY 251 HA2 0.05 0.03 0.36 -0.51 4.01 3.94 2x4nD1 GLY 251 HA3 0.04 0.26 0.77 -0.51 4.01 4.57 2x4nD1 GLN 252 H 0.05 0.49 -0.06 -0.55 8.47 8.39 2x4nD1 GLN 252 HA 0.11 0.23 0.80 -0.75 4.36 4.73 2x4nD1 GLN 252 HB2 0.13 0.15 0.04 -0.04 2.15 2.43 2x4nD1 GLN 252 HB3 0.24 -0.05 0.14 -0.04 2.02 2.30 2x4nD1 GLN 252 HG2 0.07 0.02 -0.08 -0.04 2.40 2.38 2x4nD1 GLN 252 HG3 0.06 0.04 -0.21 -0.04 2.39 2.25 2x4nD1 GLN 252 HE21 0.05 -0.00 0.00 -0.04 6.97 6.98 2x4nD1 GLN 252 HE22 0.04 0.02 -0.04 -0.04 7.69 7.68 2x4nD1 GLU 253 H 0.09 0.03 -0.17 -0.55 8.60 7.99 2x4nD1 GLU 253 HA 0.04 0.05 0.30 -0.75 4.29 3.93 2x4nD1 GLU 253 HB2 0.19 -0.00 0.06 -0.04 2.09 2.30 2x4nD1 GLU 253 HB3 0.29 0.11 0.01 -0.04 1.99 2.36 2x4nD1 GLU 253 HG2 -0.21 0.04 -0.03 -0.04 2.34 2.10 2x4nD1 GLU 253 HG3 -0.14 0.03 -0.00 -0.04 2.34 2.18 2x4nD1 GLN 254 H 0.17 0.08 -0.29 -0.55 8.47 7.88 2x4nD1 GLN 254 HA 0.22 0.16 0.36 -0.75 4.36 4.35 2x4nD1 GLN 254 HB2 0.12 -0.03 0.05 -0.04 2.15 2.25 2x4nD1 GLN 254 HB3 0.10 0.02 -0.00 -0.04 2.02 2.10 2x4nD1 GLN 254 HG2 0.14 0.10 0.02 -0.04 2.40 2.62 2x4nD1 GLN 254 HG3 0.12 -0.03 0.03 -0.04 2.39 2.47 2x4nD1 GLN 254 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 2x4nD1 GLN 254 HE22 0.05 0.01 -0.02 -0.04 7.69 7.69 2x4nD1 ARG 255 H 0.21 0.53 -0.30 -0.55 8.46 8.36 2x4nD1 ARG 255 HA 0.06 0.08 0.58 -0.75 4.34 4.30 2x4nD1 ARG 255 HB2 0.01 0.14 0.10 -0.04 1.90 2.11 2x4nD1 ARG 255 HB3 -0.12 -0.15 0.15 -0.04 1.80 1.64 2x4nD1 ARG 255 HG2 0.03 -0.00 0.03 -0.04 1.67 1.68 2x4nD1 ARG 255 HG3 0.08 -0.02 0.05 -0.04 1.67 1.73 2x4nD1 ARG 255 HD2 0.04 0.00 0.02 -0.04 3.22 3.23 2x4nD1 ARG 255 HD3 0.05 0.01 0.04 -0.04 3.22 3.27 2x4nD1 TYR 256 H 0.38 0.42 -0.19 -0.55 8.29 8.35 2x4nD1 TYR 256 HA 0.21 0.38 1.02 -0.75 4.56 5.42 2x4nD1 TYR 256 HB2 0.14 0.08 0.15 -0.04 3.06 3.39 2x4nD1 TYR 256 HB3 0.29 -0.05 -0.02 -0.04 2.98 3.16 2x4nD1 TYR 256 HD2 -0.02 0.08 -0.09 -0.04 7.15 7.08 2x4nD1 TYR 256 HE2 -0.07 -0.01 -0.09 -0.04 6.85 6.64 2x4nD1 THR 257 H 0.45 0.53 0.43 -0.55 8.28 9.14 2x4nD1 THR 257 HA 0.20 0.32 0.98 -0.75 4.39 5.14 2x4nD1 THR 257 HB -0.30 0.02 -0.09 -0.04 4.32 3.91 2x4nD1 THR 257 HG23 0.09 0.01 -0.26 -0.04 1.22 1.02 2x4nD1 CYS 258 H -0.34 0.69 0.31 -0.55 8.50 8.61 2x4nD1 CYS 258 HA -0.74 0.28 1.05 -0.75 4.58 4.42 2x4nD1 CYS 258 HB2 -2.05 -0.00 -0.05 -0.04 2.97 0.83 2x4nD1 CYS 258 HB3 -0.59 -0.06 0.07 -0.04 2.97 2.35 2x4nD1 HIS 259 H -0.12 0.72 0.32 -0.55 8.41 8.78 2x4nD1 HIS 259 HA -0.10 0.00 1.10 -0.75 4.63 4.88 2x4nD1 HIS 259 HB2 -0.07 0.00 0.09 -0.04 3.26 3.24 2x4nD1 HIS 259 HB3 -0.05 0.00 -0.06 -0.04 3.20 3.05 2x4nD1 HIS 259 HD2 -0.04 0.11 -0.26 -0.04 6.97 6.74 2x4nD1 HIS 259 HE1 0.01 0.01 -0.15 -0.04 7.75 7.57 2x4nD1 VAL 260 H -0.05 0.61 0.24 -0.55 8.24 8.49 2x4nD1 VAL 260 HA -0.06 0.34 1.09 -0.75 4.13 4.74 2x4nD1 VAL 260 HB -0.05 -0.05 0.10 -0.04 2.12 2.08 2x4nD1 VAL 260 HG13 -0.09 0.00 -0.20 -0.04 0.97 0.65 2x4nD1 VAL 260 HG23 -0.10 0.00 -0.25 -0.04 0.95 0.55 2x4nD1 GLN 261 H -0.04 0.63 0.32 -0.55 8.47 8.83 2x4nD1 GLN 261 HA -0.00 0.16 0.98 -0.75 4.36 4.75 2x4nD1 GLN 261 HB2 -0.03 -0.06 0.15 -0.04 2.15 2.17 2x4nD1 GLN 261 HB3 -0.03 0.04 -0.03 -0.04 2.02 1.96 2x4nD1 GLN 261 HG2 -0.00 0.06 -0.05 -0.04 2.40 2.36 2x4nD1 GLN 261 HG3 -0.00 -0.03 -0.26 -0.04 2.39 2.06 2x4nD1 GLN 261 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.85 2x4nD1 GLN 261 HE22 -0.01 0.05 -0.03 -0.04 7.69 7.66 2x4nD1 HIS 262 H 0.04 0.37 0.12 -0.55 8.41 8.39 2x4nD1 HIS 262 HA -0.08 0.12 0.55 -0.75 4.63 4.47 2x4nD1 HIS 262 HB2 -0.16 0.04 -0.24 -0.04 3.26 2.85 2x4nD1 HIS 262 HB3 -0.06 -0.03 -0.06 -0.04 3.20 3.02 2x4nD1 HIS 262 HD2 -0.29 0.06 0.04 -0.04 6.97 6.74 2x4nD1 HIS 262 HE1 0.13 0.28 -0.31 -0.04 7.75 7.81 2x4nD1 GLU 263 H -0.58 0.21 0.06 -0.55 8.60 7.75 2x4nD1 GLU 263 HA -0.06 0.10 0.33 -0.75 4.29 3.91 2x4nD1 GLU 263 HB2 -0.15 -0.04 0.09 -0.04 2.09 1.95 2x4nD1 GLU 263 HB3 -0.29 0.01 0.11 -0.04 1.99 1.78 2x4nD1 GLU 263 HG2 0.02 0.06 -0.29 -0.04 2.34 2.08 2x4nD1 GLU 263 HG3 -0.01 0.01 -0.02 -0.04 2.34 2.28 2x4nD1 GLY 264 H 0.60 0.05 -0.34 -0.55 8.43 8.20 2x4nD1 GLY 264 HA2 0.13 0.12 0.39 -0.51 4.01 4.14 2x4nD1 GLY 264 HA3 0.23 -0.01 0.08 -0.51 4.01 3.80 2x4nD1 LEU 265 H 0.12 0.55 -0.49 -0.55 8.37 8.01 2x4nD1 LEU 265 HA 0.05 0.17 0.89 -0.75 4.35 4.71 2x4nD1 LEU 265 HB2 0.05 -0.02 0.07 -0.04 1.64 1.70 2x4nD1 LEU 265 HB3 0.03 0.14 -0.07 -0.04 1.64 1.70 2x4nD1 LEU 265 HG 0.06 -0.11 -0.18 -0.04 1.64 1.37 2x4nD1 LEU 265 HD13 0.01 -0.05 -0.06 -0.04 0.93 0.79 2x4nD1 LEU 265 HD23 0.02 0.04 -0.01 -0.04 0.89 0.90 2x4nD1 PRO 266 HA 0.02 0.08 0.41 -0.51 4.44 4.43 2x4nD1 PRO 266 HB2 0.01 -0.00 0.02 -0.04 2.28 2.27 2x4nD1 PRO 266 HB3 0.02 -0.00 0.10 -0.04 2.02 2.09 2x4nD1 PRO 266 HG2 0.02 -0.00 0.10 -0.04 2.03 2.11 2x4nD1 PRO 266 HG3 0.02 0.06 0.09 -0.04 2.03 2.17 2x4nD1 PRO 266 HD2 0.02 0.05 0.23 -0.04 3.68 3.95 2x4nD1 PRO 266 HD3 0.04 0.32 0.28 -0.04 3.65 4.25 2x4nD1 LYS 267 H 0.02 0.17 -0.23 -0.55 8.42 7.83 2x4nD1 LYS 267 HA 0.01 0.18 0.80 -0.75 4.32 4.55 2x4nD1 LYS 267 HB2 0.01 -0.08 -0.14 -0.04 1.87 1.62 2x4nD1 LYS 267 HB3 0.01 0.01 -0.03 -0.04 1.79 1.74 2x4nD1 LYS 267 HG2 0.01 -0.04 -0.04 -0.04 1.46 1.36 2x4nD1 LYS 267 HG3 0.01 0.06 0.04 -0.04 1.46 1.53 2x4nD1 LYS 267 HD2 0.01 0.06 0.01 -0.04 1.69 1.72 2x4nD1 LYS 267 HD3 0.01 -0.04 -0.09 -0.04 1.68 1.52 2x4nD1 LYS 267 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 2x4nD1 LYS 267 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 2x4nD1 PRO 268 HA 0.01 0.10 0.59 -0.51 4.44 4.63 2x4nD1 PRO 268 HB2 0.04 0.01 -0.11 -0.04 2.28 2.18 2x4nD1 PRO 268 HB3 0.01 -0.04 0.04 -0.04 2.02 1.99 2x4nD1 PRO 268 HG2 0.02 0.00 0.05 -0.04 2.03 2.06 2x4nD1 PRO 268 HG3 0.01 0.01 0.04 -0.04 2.03 2.04 2x4nD1 PRO 268 HD2 0.01 0.10 0.23 -0.04 3.68 3.98 2x4nD1 PRO 268 HD3 0.00 0.14 0.10 -0.04 3.65 3.86 2x4nD1 LEU 269 H -0.00 0.51 0.39 -0.55 8.37 8.72 2x4nD1 LEU 269 HA -0.01 0.17 0.76 -0.75 4.35 4.51 2x4nD1 LEU 269 HB2 -0.04 -0.10 0.13 -0.04 1.64 1.59 2x4nD1 LEU 269 HB3 -0.03 -0.02 0.03 -0.04 1.64 1.58 2x4nD1 LEU 269 HG -0.00 0.06 0.08 -0.04 1.64 1.74 2x4nD1 LEU 269 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 2x4nD1 LEU 269 HD23 0.00 0.02 -0.00 -0.04 0.89 0.87 2x4nD1 THR 270 H -0.05 0.23 0.14 -0.55 8.28 8.05 2x4nD1 THR 270 HA -0.33 0.26 1.02 -0.75 4.39 4.59 2x4nD1 THR 270 HB -0.05 -0.01 0.10 -0.04 4.32 4.32 2x4nD1 THR 270 HG23 -0.18 -0.02 -0.23 -0.04 1.22 0.75 2x4nD1 LEU 271 H -0.27 0.86 0.32 -0.55 8.37 8.73 2x4nD1 LEU 271 HA -0.04 0.19 0.90 -0.75 4.35 4.64 2x4nD1 LEU 271 HB2 -0.17 -0.04 0.07 -0.04 1.64 1.46 2x4nD1 LEU 271 HB3 -0.00 -0.02 -0.11 -0.04 1.64 1.47 2x4nD1 LEU 271 HG -0.02 0.07 -0.10 -0.04 1.64 1.55 2x4nD1 LEU 271 HD13 -0.08 -0.03 -0.23 -0.04 0.93 0.55 2x4nD1 LEU 271 HD23 0.04 -0.00 -0.22 -0.04 0.89 0.66 2x4nD1 ARG 272 H 0.04 0.27 0.18 -0.55 8.46 8.39 2x4nD1 ARG 272 HA 0.22 0.24 0.90 -0.75 4.34 4.95 2x4nD1 ARG 272 HB2 0.06 0.01 -0.19 -0.04 1.90 1.74 2x4nD1 ARG 272 HB3 0.06 -0.06 -0.01 -0.04 1.80 1.74 2x4nD1 ARG 272 HG2 0.18 0.00 -0.19 -0.04 1.67 1.63 2x4nD1 ARG 272 HG3 0.18 0.27 0.06 -0.04 1.67 2.13 2x4nD1 ARG 272 HD2 0.07 -0.09 -0.11 -0.04 3.22 3.05 2x4nD1 ARG 272 HD3 0.10 0.06 -0.02 -0.04 3.22 3.32 2x4nD1 TRP 273 H 0.48 0.27 0.06 -0.55 7.97 8.23 2x4nD1 TRP 273 HA 0.11 0.03 0.63 -0.75 4.62 4.63 2x4nD1 TRP 273 HB2 0.20 0.00 0.05 -0.04 3.23 3.44 2x4nD1 TRP 273 HB3 0.14 0.04 0.11 -0.04 3.23 3.48 2x4nD1 TRP 273 HD1 0.03 -0.04 -0.17 -0.04 7.22 7.00 2x4nD1 TRP 273 HE1 -0.17 0.00 -0.09 -0.04 10.20 9.89 2x4nD1 TRP 273 HE3 0.16 -0.02 -0.14 -0.04 7.59 7.55 2x4nD1 TRP 273 HZ2 -0.18 0.01 -0.05 -0.04 7.44 7.19 2x4nD1 TRP 273 HZ3 0.12 0.14 -0.32 -0.04 7.13 7.04 2x4nD1 TRP 273 HH2 0.02 0.01 -0.01 -0.04 7.19 7.17 2x4nD1 GLU 274 H -0.35 0.17 0.10 -0.55 8.60 7.97 2x4nD1 GLU 274 HA -0.10 0.14 0.49 -0.75 4.29 4.07 2x4nD1 GLU 274 HB2 -0.03 -0.00 0.00 -0.04 2.09 2.02 2x4nD1 GLU 274 HB3 0.03 0.09 -0.36 -0.04 1.99 1.70 2x4nD1 GLU 274 HG2 -0.04 0.18 -0.11 -0.04 2.34 2.34 2x4nD1 GLU 274 HG3 -0.08 -0.02 0.02 -0.04 2.34 2.23