============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TRP 2 1.040 2.464 10.777 2.061 -99.200 -91.000 TRP6 2 1.020 2.976 8.508 1.490 -99.200 -91.000 PHE 13 1.000 25.174 11.113 -0.136 -99.200 -91.000 TYR 26 0.840 8.525 -12.686 7.676 -99.200 -91.000 HIS 34 0.900 6.560 -1.443 12.075 -99.200 -91.000 PHE 35 1.000 12.949 3.002 5.017 -99.200 -91.000 HIS 47 0.900 -5.712 3.647 -4.062 -99.200 -91.000 TRP 58 1.040 10.663 6.101 -3.018 -99.200 -91.000 TRP6 58 1.020 11.064 4.650 -1.153 -99.200 -91.000 TYR 60 0.840 11.443 -1.415 -11.373 -99.200 -91.000 HIS 61 0.900 12.072 4.634 -11.272 -99.200 -91.000 TYR 65 0.840 14.093 -5.796 -2.402 -99.200 -91.000 PHE 66 1.000 8.902 -8.041 -11.522 -99.200 -91.000 TRP 69 1.040 6.696 -6.773 -3.244 -99.200 -91.000 TRP6 69 1.020 5.121 -5.311 -2.185 -99.200 -91.000 TYR 72 0.840 -1.115 -5.223 -2.686 -99.200 -91.000 TYR 80 0.840 -8.978 -7.980 4.706 -99.200 -91.000 PHE 84 1.000 2.519 -13.414 8.068 -99.200 -91.000 TRP 86 1.040 1.959 -4.601 1.738 -99.200 -91.000 TRP6 86 1.020 3.610 -2.920 2.223 -99.200 -91.000 TYR 88 0.840 -2.167 -3.513 0.949 -99.200 -91.000 TRP 113 1.040 -2.358 1.996 1.463 -99.200 -91.000 TRP6 113 1.020 -2.122 3.666 -0.241 -99.200 -91.000 PHE 115 1.000 1.977 0.295 9.877 -99.200 -91.000 PHE 121 1.000 4.919 -9.576 15.117 -99.200 -91.000 HIS 122 0.900 -1.291 -12.916 15.667 -99.200 -91.000 HIS 123 0.900 -2.704 -14.636 5.981 -99.200 -91.000 HIS 129 0.900 -12.305 -15.755 2.111 -99.200 -91.000 TYR 132 0.840 -6.417 -17.695 -6.130 -99.200 -91.000 PHE 133 1.000 -3.656 -17.774 0.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nefA31 ALA 56 H 0.03 0.05 0.06 -0.55 8.40 7.99 2nefA31 ALA 56 HA 0.08 -0.01 0.15 -0.75 4.34 3.81 2nefA31 ALA 56 HB3 0.06 -0.04 0.03 -0.04 1.41 1.43 2nefA31 TRP 57 H 0.25 0.09 0.09 -0.55 7.97 7.85 2nefA31 TRP 57 HA -0.02 0.19 0.50 -0.75 4.62 4.53 2nefA31 TRP 57 HB2 0.00 0.04 0.09 -0.04 3.23 3.32 2nefA31 TRP 57 HB3 -0.01 -0.09 0.13 -0.04 3.23 3.22 2nefA31 TRP 57 HD1 -0.03 0.04 0.06 -0.04 7.22 7.24 2nefA31 TRP 57 HE1 -0.07 -0.22 0.04 -0.04 10.20 9.90 2nefA31 TRP 57 HE3 -0.06 -0.09 -0.06 -0.04 7.59 7.34 2nefA31 TRP 57 HZ2 -0.15 -0.07 -0.66 -0.04 7.44 6.52 2nefA31 TRP 57 HZ3 -0.18 -0.01 -0.07 -0.04 7.13 6.83 2nefA31 TRP 57 HH2 -0.23 0.01 -0.13 -0.04 7.19 6.79 2nefA31 LEU 58 H -0.06 0.01 -0.08 -0.55 8.37 7.69 2nefA31 LEU 58 HA -1.04 0.16 0.44 -0.75 4.35 3.15 2nefA31 LEU 58 HB2 -0.24 -0.07 0.01 -0.04 1.64 1.29 2nefA31 LEU 58 HB3 -0.52 0.07 0.03 -0.04 1.64 1.18 2nefA31 LEU 58 HG -1.32 -0.06 -0.09 -0.04 1.64 0.14 2nefA31 LEU 58 HD13 -0.13 -0.00 -0.07 -0.04 0.93 0.69 2nefA31 LEU 58 HD23 -1.09 0.02 -0.00 -0.04 0.89 -0.22 2nefA31 GLU 59 H -0.15 0.02 -1.02 -0.55 8.60 6.90 2nefA31 GLU 59 HA -0.09 0.09 0.36 -0.75 4.29 3.89 2nefA31 GLU 59 HB2 -0.03 -0.16 -0.01 -0.04 2.09 1.86 2nefA31 GLU 59 HB3 -0.04 0.23 0.13 -0.04 1.99 2.27 2nefA31 GLU 59 HG2 -0.03 -0.00 -0.17 -0.04 2.34 2.10 2nefA31 GLU 59 HG3 -0.02 0.02 -0.09 -0.04 2.34 2.22 2nefA31 ALA 60 H -0.18 0.49 0.05 -0.55 8.40 8.21 2nefA31 ALA 60 HA -0.12 0.04 0.44 -0.75 4.34 3.94 2nefA31 ALA 60 HB3 -0.15 0.01 0.03 -0.04 1.41 1.26 2nefA31 GLN 61 H -0.05 0.20 0.19 -0.55 8.47 8.26 2nefA31 GLN 61 HA -0.03 0.08 0.31 -0.75 4.36 3.96 2nefA31 GLN 61 HB2 -0.03 -0.04 0.12 -0.04 2.15 2.17 2nefA31 GLN 61 HB3 -0.02 -0.02 0.04 -0.04 2.02 1.98 2nefA31 GLN 61 HG2 -0.01 -0.02 0.06 -0.04 2.40 2.38 2nefA31 GLN 61 HG3 -0.02 0.02 0.06 -0.04 2.39 2.41 2nefA31 GLN 61 HE21 -0.03 0.12 0.13 -0.04 6.97 7.15 2nefA31 GLN 61 HE22 -0.02 -0.07 0.04 -0.04 7.69 7.60 2nefA31 GLU 62 H -0.04 0.06 -0.37 -0.55 8.60 7.70 2nefA31 GLU 62 HA -0.02 0.04 0.42 -0.75 4.29 3.97 2nefA31 GLU 62 HB2 -0.03 0.02 0.11 -0.04 2.09 2.15 2nefA31 GLU 62 HB3 -0.04 0.06 0.16 -0.04 1.99 2.13 2nefA31 GLU 62 HG2 -0.01 -0.18 0.02 -0.04 2.34 2.12 2nefA31 GLU 62 HG3 -0.02 0.03 0.05 -0.04 2.34 2.36 2nefA31 GLU 63 H -0.01 0.66 0.32 -0.55 8.60 9.03 2nefA31 GLU 63 HA 0.01 0.08 0.39 -0.75 4.29 4.02 2nefA31 GLU 63 HB2 -0.01 -0.02 0.04 -0.04 2.09 2.06 2nefA31 GLU 63 HB3 0.00 0.08 -0.06 -0.04 1.99 1.98 2nefA31 GLU 63 HG2 0.01 -0.00 -0.06 -0.04 2.34 2.25 2nefA31 GLU 63 HG3 -0.01 0.15 -0.08 -0.04 2.34 2.36 2nefA31 GLU 64 H -0.00 0.00 -0.69 -0.55 8.60 7.36 2nefA31 GLU 64 HA 0.01 0.07 0.29 -0.75 4.29 3.90 2nefA31 GLU 64 HB2 0.00 -0.02 0.05 -0.04 2.09 2.08 2nefA31 GLU 64 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 2nefA31 GLU 64 HG2 0.03 0.04 -0.13 -0.04 2.34 2.24 2nefA31 GLU 64 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 2nefA31 GLU 65 H 0.03 0.15 -0.26 -0.55 8.60 7.97 2nefA31 GLU 65 HA 0.09 0.08 0.50 -0.75 4.29 4.21 2nefA31 GLU 65 HB2 0.05 0.02 0.08 -0.04 2.09 2.20 2nefA31 GLU 65 HB3 0.07 0.02 0.02 -0.04 1.99 2.06 2nefA31 GLU 65 HG2 0.03 0.00 -0.01 -0.04 2.34 2.32 2nefA31 GLU 65 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 2nefA31 VAL 66 H 0.07 0.06 -0.21 -0.55 8.24 7.61 2nefA31 VAL 66 HA 0.15 0.11 0.56 -0.75 4.13 4.20 2nefA31 VAL 66 HB 0.07 0.00 0.13 -0.04 2.12 2.28 2nefA31 VAL 66 HG13 0.15 0.02 0.07 -0.04 0.97 1.17 2nefA31 VAL 66 HG23 0.10 -0.01 0.00 -0.04 0.95 1.01 2nefA31 GLY 67 H 0.14 0.30 -0.98 -0.55 8.43 7.34 2nefA31 GLY 67 HA2 -0.03 0.01 0.43 -0.51 4.01 3.91 2nefA31 GLY 67 HA3 -0.09 -0.04 0.25 -0.51 4.01 3.62 2nefA31 PHE 68 H 0.33 0.07 -0.23 -0.55 8.34 7.96 2nefA31 PHE 68 HA 0.01 0.09 0.61 -0.75 4.62 4.57 2nefA31 PHE 68 HB2 0.01 -0.02 0.04 -0.04 3.15 3.14 2nefA31 PHE 68 HB3 0.00 0.07 0.02 -0.04 3.06 3.11 2nefA31 PHE 68 HD2 0.01 0.05 0.05 -0.04 7.28 7.34 2nefA31 PHE 68 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 2nefA31 PHE 68 HZ 0.00 -0.04 -0.00 -0.04 7.32 7.24 2nefA31 PRO 69 HA 0.06 0.04 0.41 -0.51 4.44 4.44 2nefA31 PRO 69 HB2 0.04 0.09 -0.05 -0.04 2.28 2.31 2nefA31 PRO 69 HB3 0.03 -0.01 0.09 -0.04 2.02 2.09 2nefA31 PRO 69 HG2 0.08 0.02 0.06 -0.04 2.03 2.14 2nefA31 PRO 69 HG3 0.04 -0.00 0.07 -0.04 2.03 2.10 2nefA31 PRO 69 HD2 0.22 0.04 0.21 -0.04 3.68 4.11 2nefA31 PRO 69 HD3 0.02 0.16 0.21 -0.04 3.65 4.00 2nefA31 VAL 70 H 0.06 0.05 0.17 -0.55 8.24 7.97 2nefA31 VAL 70 HA 0.01 0.06 0.61 -0.75 4.13 4.06 2nefA31 VAL 70 HB 0.06 -0.04 0.11 -0.04 2.12 2.20 2nefA31 VAL 70 HG13 0.05 -0.03 0.00 -0.04 0.97 0.95 2nefA31 VAL 70 HG23 -0.09 0.07 0.09 -0.04 0.95 0.98 2nefA31 THR 71 H -0.05 0.09 0.22 -0.55 8.28 7.98 2nefA31 THR 71 HA -0.04 0.06 0.65 -0.75 4.39 4.30 2nefA31 THR 71 HB -0.05 -0.07 0.05 -0.04 4.32 4.21 2nefA31 THR 71 HG23 -0.09 0.01 0.12 -0.04 1.22 1.22 2nefA31 PRO 72 HA -0.24 0.10 0.38 -0.51 4.44 4.17 2nefA31 PRO 72 HB2 -0.17 -0.12 0.15 -0.04 2.28 2.09 2nefA31 PRO 72 HB3 -0.16 0.01 0.10 -0.04 2.02 1.93 2nefA31 PRO 72 HG2 -0.10 0.08 -0.09 -0.04 2.03 1.88 2nefA31 PRO 72 HG3 -0.07 -0.01 0.04 -0.04 2.03 1.95 2nefA31 PRO 72 HD2 -0.07 0.07 0.12 -0.04 3.68 3.76 2nefA31 PRO 72 HD3 -0.06 0.15 0.18 -0.04 3.65 3.88 2nefA31 GLN 73 H -0.27 0.01 0.05 -0.55 8.47 7.72 2nefA31 GLN 73 HA -0.43 0.06 0.31 -0.75 4.36 3.54 2nefA31 GLN 73 HB2 -0.14 -0.05 0.12 -0.04 2.15 2.04 2nefA31 GLN 73 HB3 -0.20 0.04 0.02 -0.04 2.02 1.84 2nefA31 GLN 73 HG2 -0.43 0.04 0.04 -0.04 2.40 2.00 2nefA31 GLN 73 HG3 -0.16 -0.06 0.10 -0.04 2.39 2.23 2nefA31 GLN 73 HE21 0.07 -0.02 0.01 -0.04 6.97 6.99 2nefA31 GLN 73 HE22 0.10 -0.02 0.00 -0.04 7.69 7.74 2nefA31 VAL 74 H -0.27 0.10 0.12 -0.55 8.24 7.64 2nefA31 VAL 74 HA -0.14 0.05 0.57 -0.75 4.13 3.85 2nefA31 VAL 74 HB -0.17 -0.06 0.01 -0.04 2.12 1.85 2nefA31 VAL 74 HG13 -0.15 0.05 -0.02 -0.04 0.97 0.82 2nefA31 VAL 74 HG23 -0.27 0.02 -0.18 -0.04 0.95 0.48 2nefA31 PRO 75 HA -0.08 -0.05 0.31 -0.51 4.44 4.11 2nefA31 PRO 75 HB2 -0.09 0.00 0.03 -0.04 2.28 2.17 2nefA31 PRO 75 HB3 -0.06 -0.00 0.03 -0.04 2.02 1.94 2nefA31 PRO 75 HG2 -0.07 0.01 0.07 -0.04 2.03 1.99 2nefA31 PRO 75 HG3 -0.07 0.01 0.09 -0.04 2.03 2.02 2nefA31 PRO 75 HD2 -0.11 0.10 0.19 -0.04 3.68 3.81 2nefA31 PRO 75 HD3 -0.09 0.16 0.18 -0.04 3.65 3.86 2nefA31 LEU 76 H -0.06 0.02 0.13 -0.55 8.37 7.91 2nefA31 LEU 76 HA -0.10 0.19 0.48 -0.75 4.35 4.16 2nefA31 LEU 76 HB2 -0.01 -0.09 0.22 -0.04 1.64 1.72 2nefA31 LEU 76 HB3 0.03 -0.03 0.09 -0.04 1.64 1.69 2nefA31 LEU 76 HG -0.03 -0.00 0.11 -0.04 1.64 1.68 2nefA31 LEU 76 HD13 0.03 -0.03 0.05 -0.04 0.93 0.94 2nefA31 LEU 76 HD23 0.07 0.02 0.11 -0.04 0.89 1.05 2nefA31 ARG 77 H -0.24 0.29 0.30 -0.55 8.46 8.26 2nefA31 ARG 77 HA -0.02 0.07 0.53 -0.75 4.34 4.17 2nefA31 ARG 77 HB2 -0.32 0.05 0.11 -0.04 1.90 1.70 2nefA31 ARG 77 HB3 0.02 -0.02 -0.02 -0.04 1.80 1.74 2nefA31 ARG 77 HG2 -0.05 -0.06 0.02 -0.04 1.67 1.54 2nefA31 ARG 77 HG3 -0.11 0.09 -0.09 -0.04 1.67 1.52 2nefA31 ARG 77 HD2 -0.09 -0.06 -0.00 -0.04 3.22 3.03 2nefA31 ARG 77 HD3 -0.19 0.11 0.02 -0.04 3.22 3.12 2nefA31 PRO 78 HA 0.11 0.05 0.46 -0.51 4.44 4.55 2nefA31 PRO 78 HB2 0.05 0.00 -0.02 -0.04 2.28 2.27 2nefA31 PRO 78 HB3 0.05 0.04 0.09 -0.04 2.02 2.15 2nefA31 PRO 78 HG2 0.05 -0.02 0.12 -0.04 2.03 2.14 2nefA31 PRO 78 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 2nefA31 PRO 78 HD2 0.04 0.08 0.20 -0.04 3.68 3.95 2nefA31 PRO 78 HD3 0.03 0.18 0.20 -0.04 3.65 4.02 2nefA31 MET 79 H 0.13 0.14 0.18 -0.55 8.47 8.38 2nefA31 MET 79 HA -0.44 0.03 0.43 -0.75 4.52 3.78 2nefA31 MET 79 HB2 -0.27 0.07 0.11 -0.04 2.15 2.01 2nefA31 MET 79 HB3 -0.06 -0.03 0.11 -0.04 2.03 2.02 2nefA31 MET 79 HG2 -0.30 -0.01 -0.34 -0.04 2.63 1.94 2nefA31 MET 79 HG3 -0.78 -0.02 -0.03 -0.04 2.56 1.70 2nefA31 MET 79 HE3 -1.24 -0.01 -0.14 -0.04 2.10 0.68 2nefA31 THR 80 H -0.19 0.14 0.22 -0.55 8.28 7.90 2nefA31 THR 80 HA -0.00 0.20 0.72 -0.75 4.39 4.56 2nefA31 THR 80 HB -0.01 0.01 0.12 -0.04 4.32 4.39 2nefA31 THR 80 HG23 -0.01 0.07 0.04 -0.04 1.22 1.28 2nefA31 TYR 81 H 0.13 0.26 0.19 -0.55 8.29 8.31 2nefA31 TYR 81 HA -0.02 0.13 0.40 -0.75 4.56 4.32 2nefA31 TYR 81 HB2 0.04 0.09 0.11 -0.04 3.06 3.25 2nefA31 TYR 81 HB3 0.01 -0.00 0.20 -0.04 2.98 3.14 2nefA31 TYR 81 HD2 0.08 -0.01 -0.04 -0.04 7.15 7.14 2nefA31 TYR 81 HE2 0.14 0.02 -0.01 -0.04 6.85 6.96 2nefA31 LYS 82 H -0.15 0.09 -0.22 -0.55 8.42 7.59 2nefA31 LYS 82 HA -0.68 0.08 0.39 -0.75 4.32 3.36 2nefA31 LYS 82 HB2 -0.14 0.03 0.10 -0.04 1.87 1.81 2nefA31 LYS 82 HB3 -0.12 0.02 -0.02 -0.04 1.79 1.63 2nefA31 LYS 82 HG2 -0.11 -0.01 -0.01 -0.04 1.46 1.29 2nefA31 LYS 82 HG3 -0.17 0.02 0.08 -0.04 1.46 1.35 2nefA31 LYS 82 HD2 -0.02 0.01 0.02 -0.04 1.69 1.67 2nefA31 LYS 82 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.61 2nefA31 LYS 82 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 2nefA31 LYS 82 HE3 0.00 0.03 0.00 -0.04 2.99 2.99 2nefA31 ALA 83 H -0.18 0.15 -0.61 -0.55 8.40 7.21 2nefA31 ALA 83 HA -0.15 0.03 0.40 -0.75 4.34 3.86 2nefA31 ALA 83 HB3 -0.33 -0.03 0.14 -0.04 1.41 1.15 2nefA31 ALA 84 H -0.22 0.42 -0.21 -0.55 8.40 7.85 2nefA31 ALA 84 HA -0.23 0.02 0.35 -0.75 4.34 3.74 2nefA31 ALA 84 HB3 -0.03 0.04 -0.08 -0.04 1.41 1.30 2nefA31 VAL 85 H -0.20 0.35 -0.02 -0.55 8.24 7.82 2nefA31 VAL 85 HA -0.03 0.07 0.52 -0.75 4.13 3.93 2nefA31 VAL 85 HB -0.18 0.02 0.15 -0.04 2.12 2.07 2nefA31 VAL 85 HG13 -0.04 -0.01 0.06 -0.04 0.97 0.94 2nefA31 VAL 85 HG23 -0.26 0.05 0.15 -0.04 0.95 0.86 2nefA31 ASP 86 H -0.08 0.66 -0.08 -0.55 8.40 8.36 2nefA31 ASP 86 HA 0.12 -0.00 0.41 -0.75 4.63 4.39 2nefA31 ASP 86 HB2 -0.04 0.10 0.17 -0.04 2.71 2.90 2nefA31 ASP 86 HB3 0.05 -0.03 0.01 -0.04 2.70 2.69 2nefA31 LEU 87 H 0.02 0.56 -0.31 -0.55 8.37 8.09 2nefA31 LEU 87 HA 0.18 -0.03 0.43 -0.75 4.35 4.17 2nefA31 LEU 87 HB2 -0.09 0.11 0.16 -0.04 1.64 1.77 2nefA31 LEU 87 HB3 0.11 0.10 0.18 -0.04 1.64 1.98 2nefA31 LEU 87 HG 0.33 -0.07 -0.13 -0.04 1.64 1.73 2nefA31 LEU 87 HD13 0.10 -0.02 0.04 -0.04 0.93 1.02 2nefA31 LEU 87 HD23 -0.33 -0.01 -0.06 -0.04 0.89 0.45 2nefA31 SER 88 H 0.19 0.63 -0.16 -0.55 8.46 8.57 2nefA31 SER 88 HA 0.06 -0.05 0.34 -0.75 4.49 4.09 2nefA31 SER 88 HB2 -0.35 -0.13 0.09 -0.04 3.95 3.51 2nefA31 SER 88 HB3 -0.07 0.13 0.26 -0.04 3.93 4.22 2nefA31 HIS 89 H 0.26 0.45 -0.06 -0.55 8.41 8.51 2nefA31 HIS 89 HA 0.11 -0.00 0.50 -0.75 4.63 4.49 2nefA31 HIS 89 HB2 0.11 0.11 0.10 -0.04 3.26 3.55 2nefA31 HIS 89 HB3 0.07 -0.02 0.08 -0.04 3.20 3.29 2nefA31 HIS 89 HD2 0.09 0.23 0.09 -0.04 6.97 7.33 2nefA31 HIS 89 HE1 0.24 -0.03 -0.00 -0.04 7.75 7.91 2nefA31 PHE 90 H 0.34 0.44 -0.33 -0.55 8.34 8.24 2nefA31 PHE 90 HA 0.07 0.00 0.43 -0.75 4.62 4.37 2nefA31 PHE 90 HB2 0.10 0.14 0.13 -0.04 3.15 3.48 2nefA31 PHE 90 HB3 0.13 -0.01 0.26 -0.04 3.06 3.40 2nefA31 PHE 90 HD2 0.10 -0.01 -0.10 -0.04 7.28 7.23 2nefA31 PHE 90 HE2 0.17 -0.00 -0.04 -0.04 7.38 7.47 2nefA31 PHE 90 HZ 0.14 0.02 -0.03 -0.04 7.32 7.40 2nefA31 LEU 91 H 0.35 0.55 0.05 -0.55 8.37 8.78 2nefA31 LEU 91 HA -0.01 -0.04 0.42 -0.75 4.35 3.97 2nefA31 LEU 91 HB2 0.18 0.10 0.07 -0.04 1.64 1.94 2nefA31 LEU 91 HB3 0.09 -0.08 0.05 -0.04 1.64 1.65 2nefA31 LEU 91 HG 0.38 0.05 0.10 -0.04 1.64 2.13 2nefA31 LEU 91 HD13 0.36 -0.01 -0.04 -0.04 0.93 1.20 2nefA31 LEU 91 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.80 2nefA31 LYS 92 H 0.01 0.21 -0.64 -0.55 8.42 7.46 2nefA31 LYS 92 HA -0.17 -0.06 0.51 -0.75 4.32 3.85 2nefA31 LYS 92 HB2 -0.44 0.04 0.18 -0.04 1.87 1.61 2nefA31 LYS 92 HB3 -0.15 0.10 0.21 -0.04 1.79 1.91 2nefA31 LYS 92 HG2 -0.28 0.07 -0.07 -0.04 1.46 1.14 2nefA31 LYS 92 HG3 -0.74 -0.13 0.08 -0.04 1.46 0.63 2nefA31 LYS 92 HD2 -1.04 -0.09 0.00 -0.04 1.69 0.53 2nefA31 LYS 92 HD3 -0.16 0.04 -0.00 -0.04 1.68 1.51 2nefA31 LYS 92 HE2 -0.44 -0.04 -0.00 -0.04 2.99 2.48 2nefA31 LYS 92 HE3 -0.17 -0.04 -0.01 -0.04 2.99 2.73 2nefA31 GLU 93 H -0.11 0.58 0.03 -0.55 8.60 8.56 2nefA31 GLU 93 HA -0.11 -0.01 0.44 -0.75 4.29 3.86 2nefA31 GLU 93 HB2 -0.23 0.07 0.16 -0.04 2.09 2.06 2nefA31 GLU 93 HB3 -0.13 -0.07 0.06 -0.04 1.99 1.80 2nefA31 GLU 93 HG2 -0.05 -0.06 0.04 -0.04 2.34 2.23 2nefA31 GLU 93 HG3 -0.03 0.17 0.14 -0.04 2.34 2.57 2nefA31 LYS 94 H -0.26 0.40 -0.19 -0.55 8.42 7.82 2nefA31 LYS 94 HA -0.22 0.01 0.55 -0.75 4.32 3.91 2nefA31 LYS 94 HB2 -0.31 0.03 0.17 -0.04 1.87 1.71 2nefA31 LYS 94 HB3 -0.33 -0.05 0.04 -0.04 1.79 1.42 2nefA31 LYS 94 HG2 -0.24 -0.05 -0.01 -0.04 1.46 1.12 2nefA31 LYS 94 HG3 -0.24 -0.02 0.02 -0.04 1.46 1.18 2nefA31 LYS 94 HD2 -0.45 -0.07 -0.15 -0.04 1.69 0.98 2nefA31 LYS 94 HD3 -1.28 0.10 0.00 -0.04 1.68 0.46 2nefA31 LYS 94 HE2 -0.65 -0.03 -0.02 -0.04 2.99 2.26 2nefA31 LYS 94 HE3 -0.47 -0.02 -0.03 -0.04 2.99 2.43 2nefA31 GLY 95 H -0.25 0.18 0.18 -0.55 8.43 8.00 2nefA31 GLY 95 HA2 -0.30 0.16 0.77 -0.51 4.01 4.13 2nefA31 GLY 95 HA3 -0.64 -0.12 0.26 -0.51 4.01 3.00 2nefA31 GLY 96 H 0.71 0.12 0.04 -0.55 8.43 8.75 2nefA31 GLY 96 HA2 0.10 0.21 0.81 -0.51 4.01 4.62 2nefA31 GLY 96 HA3 0.20 0.02 0.37 -0.51 4.01 4.09 2nefA31 LEU 97 H 0.16 0.35 -0.08 -0.55 8.37 8.25 2nefA31 LEU 97 HA -0.59 0.07 0.49 -0.75 4.35 3.56 2nefA31 LEU 97 HB2 0.06 0.02 -0.04 -0.04 1.64 1.64 2nefA31 LEU 97 HB3 -0.10 -0.01 -0.01 -0.04 1.64 1.48 2nefA31 LEU 97 HG -0.54 -0.02 -0.06 -0.04 1.64 0.99 2nefA31 LEU 97 HD13 -1.49 -0.00 -0.04 -0.04 0.93 -0.64 2nefA31 LEU 97 HD23 -0.76 -0.01 -0.11 -0.04 0.89 -0.03 2nefA31 GLU 98 H -0.07 0.05 -0.04 -0.55 8.60 7.99 2nefA31 GLU 98 HA 0.10 0.05 0.47 -0.75 4.29 4.16 2nefA31 GLU 98 HB2 -0.12 -0.03 0.15 -0.04 2.09 2.05 2nefA31 GLU 98 HB3 -0.07 0.04 0.04 -0.04 1.99 1.96 2nefA31 GLU 98 HG2 0.01 0.05 -0.20 -0.04 2.34 2.15 2nefA31 GLU 98 HG3 0.07 -0.11 0.20 -0.04 2.34 2.46 2nefA31 GLY 99 H 0.08 0.44 0.33 -0.55 8.43 8.72 2nefA31 GLY 99 HA2 0.02 -0.02 0.24 -0.51 4.01 3.74 2nefA31 GLY 99 HA3 0.01 0.01 0.31 -0.51 4.01 3.82 2nefA31 LEU 100 H 0.06 0.44 -1.03 -0.55 8.37 7.29 2nefA31 LEU 100 HA -0.08 0.00 0.54 -0.75 4.35 4.06 2nefA31 LEU 100 HB2 -0.30 0.27 0.15 -0.04 1.64 1.72 2nefA31 LEU 100 HB3 0.02 -0.10 0.21 -0.04 1.64 1.72 2nefA31 LEU 100 HG -0.20 -0.01 -0.13 -0.04 1.64 1.26 2nefA31 LEU 100 HD13 -0.59 0.04 0.05 -0.04 0.93 0.39 2nefA31 LEU 100 HD23 -1.20 -0.06 -0.06 -0.04 0.89 -0.47 2nefA31 ILE 101 H -0.03 0.16 0.19 -0.55 8.25 8.01 2nefA31 ILE 101 HA -0.06 0.08 0.38 -0.75 4.18 3.83 2nefA31 ILE 101 HB -0.04 -0.06 0.14 -0.04 1.89 1.89 2nefA31 ILE 101 HG12 -0.04 0.10 -0.03 -0.04 1.49 1.49 2nefA31 ILE 101 HG13 -0.04 -0.03 -0.01 -0.04 1.21 1.09 2nefA31 ILE 101 HG23 -0.07 -0.01 -0.29 -0.04 0.93 0.52 2nefA31 ILE 101 HD13 -0.06 0.00 -0.28 -0.04 0.88 0.51 2nefA31 HIS 102 H -0.22 0.88 0.47 -0.55 8.41 9.00 2nefA31 HIS 102 HA -0.11 -0.13 0.43 -0.75 4.63 4.06 2nefA31 HIS 102 HB2 -2.10 -0.05 0.03 -0.04 3.26 1.10 2nefA31 HIS 102 HB3 -0.75 0.20 0.21 -0.04 3.20 2.82 2nefA31 HIS 102 HD2 0.08 -0.12 -0.18 -0.04 6.97 6.71 2nefA31 HIS 102 HE1 -0.07 0.05 -0.06 -0.04 7.75 7.63 2nefA31 SER 103 H -0.18 0.09 0.24 -0.55 8.46 8.06 2nefA31 SER 103 HA -0.19 0.15 0.41 -0.75 4.49 4.11 2nefA31 SER 103 HB2 -0.09 0.12 0.13 -0.04 3.95 4.07 2nefA31 SER 103 HB3 -0.11 -0.30 0.28 -0.04 3.93 3.75 2nefA31 GLN 104 H -0.27 -0.24 0.13 -0.55 8.47 7.55 2nefA31 GLN 104 HA -0.30 0.22 0.42 -0.75 4.36 3.95 2nefA31 GLN 104 HB2 -0.10 0.24 -0.27 -0.04 2.15 1.98 2nefA31 GLN 104 HB3 -0.05 -0.10 -0.02 -0.04 2.02 1.81 2nefA31 GLN 104 HG2 -0.00 -0.01 -0.00 -0.04 2.40 2.35 2nefA31 GLN 104 HG3 0.02 -0.06 -0.01 -0.04 2.39 2.30 2nefA31 GLN 104 HE21 0.17 -0.12 0.10 -0.04 6.97 7.08 2nefA31 GLN 104 HE22 0.17 0.06 0.05 -0.04 7.69 7.93 2nefA31 ARG 105 H -0.05 0.13 0.21 -0.55 8.46 8.19 2nefA31 ARG 105 HA 0.07 0.21 0.65 -0.75 4.34 4.52 2nefA31 ARG 105 HB2 0.04 -0.01 0.11 -0.04 1.90 1.99 2nefA31 ARG 105 HB3 0.06 0.04 0.09 -0.04 1.80 1.95 2nefA31 ARG 105 HG2 0.01 -0.06 0.03 -0.04 1.67 1.61 2nefA31 ARG 105 HG3 0.02 0.07 0.04 -0.04 1.67 1.75 2nefA31 ARG 105 HD2 0.02 0.06 -0.00 -0.04 3.22 3.26 2nefA31 ARG 105 HD3 0.04 -0.00 0.04 -0.04 3.22 3.26 2nefA31 ARG 106 H 0.03 -0.08 -0.00 -0.55 8.46 7.86 2nefA31 ARG 106 HA 0.21 0.06 0.37 -0.75 4.34 4.24 2nefA31 ARG 106 HB2 0.29 -0.02 0.04 -0.04 1.90 2.17 2nefA31 ARG 106 HB3 0.37 0.11 0.02 -0.04 1.80 2.25 2nefA31 ARG 106 HG2 0.12 0.02 0.08 -0.04 1.67 1.85 2nefA31 ARG 106 HG3 0.03 -0.18 0.18 -0.04 1.67 1.66 2nefA31 ARG 106 HD2 0.15 0.12 0.00 -0.04 3.22 3.45 2nefA31 ARG 106 HD3 0.04 0.01 0.03 -0.04 3.22 3.25 2nefA31 GLN 107 H 0.37 0.10 -0.59 -0.55 8.47 7.80 2nefA31 GLN 107 HA 0.61 0.07 0.34 -0.75 4.36 4.62 2nefA31 GLN 107 HB2 0.39 0.04 -0.01 -0.04 2.15 2.53 2nefA31 GLN 107 HB3 0.38 0.11 0.03 -0.04 2.02 2.49 2nefA31 GLN 107 HG2 0.31 -0.05 -0.05 -0.04 2.40 2.57 2nefA31 GLN 107 HG3 0.20 0.07 -0.06 -0.04 2.39 2.56 2nefA31 GLN 107 HE21 0.12 -0.06 -0.19 -0.04 6.97 6.80 2nefA31 GLN 107 HE22 0.06 0.01 -0.16 -0.04 7.69 7.56 2nefA31 ASP 108 H 0.20 0.16 -0.20 -0.55 8.40 8.01 2nefA31 ASP 108 HA 0.10 0.06 0.37 -0.75 4.63 4.41 2nefA31 ASP 108 HB2 0.10 0.06 0.19 -0.04 2.71 3.01 2nefA31 ASP 108 HB3 0.06 0.01 0.02 -0.04 2.70 2.75 2nefA31 ILE 109 H 0.16 0.41 -0.09 -0.55 8.25 8.17 2nefA31 ILE 109 HA 0.12 0.02 0.34 -0.75 4.18 3.91 2nefA31 ILE 109 HB 0.21 0.04 0.13 -0.04 1.89 2.22 2nefA31 ILE 109 HG12 0.10 0.02 0.02 -0.04 1.49 1.59 2nefA31 ILE 109 HG13 0.12 0.07 0.05 -0.04 1.21 1.41 2nefA31 ILE 109 HG23 0.15 -0.01 -0.10 -0.04 0.93 0.93 2nefA31 ILE 109 HD13 0.13 -0.03 -0.04 -0.04 0.88 0.89 2nefA31 LEU 110 H 0.25 0.47 -0.21 -0.55 8.37 8.33 2nefA31 LEU 110 HA 0.25 -0.02 0.33 -0.75 4.35 4.16 2nefA31 LEU 110 HB2 0.17 0.00 0.10 -0.04 1.64 1.88 2nefA31 LEU 110 HB3 0.27 0.12 0.19 -0.04 1.64 2.17 2nefA31 LEU 110 HG 0.27 0.02 -0.26 -0.04 1.64 1.63 2nefA31 LEU 110 HD13 0.24 -0.02 -0.03 -0.04 0.93 1.08 2nefA31 LEU 110 HD23 0.13 -0.01 -0.05 -0.04 0.89 0.92 2nefA31 ASP 111 H 0.21 0.42 -0.03 -0.55 8.40 8.45 2nefA31 ASP 111 HA 0.23 -0.02 0.36 -0.75 4.63 4.45 2nefA31 ASP 111 HB2 0.05 0.07 0.08 -0.04 2.71 2.87 2nefA31 ASP 111 HB3 -0.00 -0.03 0.06 -0.04 2.70 2.69 2nefA31 LEU 112 H 0.14 0.66 -0.27 -0.55 8.37 8.35 2nefA31 LEU 112 HA 0.08 -0.02 0.43 -0.75 4.35 4.08 2nefA31 LEU 112 HB2 0.03 0.03 0.04 -0.04 1.64 1.71 2nefA31 LEU 112 HB3 0.08 0.03 0.15 -0.04 1.64 1.86 2nefA31 LEU 112 HG -0.26 -0.04 -0.11 -0.04 1.64 1.19 2nefA31 LEU 112 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 2nefA31 LEU 112 HD23 -0.10 -0.01 -0.06 -0.04 0.89 0.68 2nefA31 TRP 113 H 0.31 0.90 0.06 -0.55 7.97 8.69 2nefA31 TRP 113 HA 0.02 -0.02 0.32 -0.75 4.62 4.19 2nefA31 TRP 113 HB2 0.04 -0.07 0.08 -0.04 3.23 3.24 2nefA31 TRP 113 HB3 0.07 0.12 0.15 -0.04 3.23 3.53 2nefA31 TRP 113 HD1 0.01 -0.02 -0.02 -0.04 7.22 7.14 2nefA31 TRP 113 HE1 0.02 0.03 -0.04 -0.04 10.20 10.17 2nefA31 TRP 113 HE3 0.08 0.04 -0.13 -0.04 7.59 7.54 2nefA31 TRP 113 HZ2 0.09 0.03 -0.04 -0.04 7.44 7.47 2nefA31 TRP 113 HZ3 0.05 -0.03 -0.05 -0.04 7.13 7.06 2nefA31 TRP 113 HH2 0.12 -0.01 -0.05 -0.04 7.19 7.22 2nefA31 ILE 114 H 0.36 0.45 -0.30 -0.55 8.25 8.22 2nefA31 ILE 114 HA -0.30 -0.06 0.39 -0.75 4.18 3.45 2nefA31 ILE 114 HB 0.24 0.22 0.10 -0.04 1.89 2.41 2nefA31 ILE 114 HG12 0.49 0.18 0.06 -0.04 1.49 2.18 2nefA31 ILE 114 HG13 0.31 -0.07 -0.03 -0.04 1.21 1.38 2nefA31 ILE 114 HG23 0.13 -0.03 -0.03 -0.04 0.93 0.96 2nefA31 ILE 114 HD13 0.33 -0.02 -0.02 -0.04 0.88 1.13 2nefA31 TYR 115 H 0.21 0.44 -0.27 -0.55 8.29 8.12 2nefA31 TYR 115 HA -0.00 -0.01 0.39 -0.75 4.56 4.19 2nefA31 TYR 115 HB2 0.05 0.07 0.17 -0.04 3.06 3.30 2nefA31 TYR 115 HB3 0.23 -0.02 0.19 -0.04 2.98 3.34 2nefA31 TYR 115 HD2 0.06 0.06 -0.11 -0.04 7.15 7.11 2nefA31 TYR 115 HE2 -0.02 -0.03 -0.07 -0.04 6.85 6.70 2nefA31 HIS 116 H 0.35 0.47 0.03 -0.55 8.41 8.71 2nefA31 HIS 116 HA -0.13 -0.06 0.30 -0.75 4.63 3.98 2nefA31 HIS 116 HB2 -0.05 0.03 0.03 -0.04 3.26 3.23 2nefA31 HIS 116 HB3 -0.06 0.02 0.08 -0.04 3.20 3.20 2nefA31 HIS 116 HD2 0.04 0.01 -0.02 -0.04 6.97 6.95 2nefA31 HIS 116 HE1 0.16 -0.03 -0.01 -0.04 7.75 7.82 2nefA31 THR 117 H -0.25 0.05 -1.49 -0.55 8.28 6.04 2nefA31 THR 117 HA -0.29 0.19 0.89 -0.75 4.39 4.43 2nefA31 THR 117 HB -0.67 -0.08 0.05 -0.04 4.32 3.58 2nefA31 THR 117 HG23 -1.07 -0.04 -0.18 -0.04 1.22 -0.12 2nefA31 GLN 118 H -0.39 0.22 0.25 -0.55 8.47 8.00 2nefA31 GLN 118 HA -0.31 0.11 0.56 -0.75 4.36 3.96 2nefA31 GLN 118 HB2 -0.05 -0.02 0.15 -0.04 2.15 2.18 2nefA31 GLN 118 HB3 -0.33 -0.03 0.15 -0.04 2.02 1.77 2nefA31 GLN 118 HG2 -0.19 0.02 0.03 -0.04 2.40 2.22 2nefA31 GLN 118 HG3 -0.34 -0.01 0.10 -0.04 2.39 2.09 2nefA31 GLN 118 HE21 -0.17 -0.04 0.01 -0.04 6.97 6.73 2nefA31 GLN 118 HE22 -0.24 0.02 0.00 -0.04 7.69 7.43 2nefA31 GLY 119 H -0.28 0.28 -0.21 -0.55 8.43 7.67 2nefA31 GLY 119 HA2 -0.50 0.06 0.37 -0.51 4.01 3.43 2nefA31 GLY 119 HA3 -0.35 0.04 0.34 -0.51 4.01 3.53 2nefA31 TYR 120 H -0.04 0.00 -0.63 -0.55 8.29 7.08 2nefA31 TYR 120 HA 0.07 0.08 0.51 -0.75 4.56 4.46 2nefA31 TYR 120 HB2 0.03 -0.06 0.01 -0.04 3.06 3.00 2nefA31 TYR 120 HB3 0.13 -0.02 -0.09 -0.04 2.98 2.95 2nefA31 TYR 120 HD2 -0.05 -0.02 0.03 -0.04 7.15 7.07 2nefA31 TYR 120 HE2 -0.09 0.01 -0.37 -0.04 6.85 6.36 2nefA31 PHE 121 H 0.41 0.13 0.22 -0.55 8.34 8.55 2nefA31 PHE 121 HA 0.28 0.14 0.41 -0.75 4.62 4.70 2nefA31 PHE 121 HB2 0.14 0.09 0.15 -0.04 3.15 3.49 2nefA31 PHE 121 HB3 0.13 -0.10 0.13 -0.04 3.06 3.19 2nefA31 PHE 121 HD2 0.08 -0.08 -0.20 -0.04 7.28 7.04 2nefA31 PHE 121 HE2 -0.02 0.01 -0.09 -0.04 7.38 7.24 2nefA31 PHE 121 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.21 2nefA31 PRO 122 HA -0.44 0.04 0.39 -0.51 4.44 3.92 2nefA31 PRO 122 HB2 -0.52 0.04 0.26 -0.04 2.28 2.01 2nefA31 PRO 122 HB3 -0.38 0.05 0.14 -0.04 2.02 1.78 2nefA31 PRO 122 HG2 -0.69 0.04 0.04 -0.04 2.03 1.37 2nefA31 PRO 122 HG3 -0.49 0.04 0.07 -0.04 2.03 1.61 2nefA31 PRO 122 HD2 -1.96 0.08 0.15 -0.04 3.68 1.91 2nefA31 PRO 122 HD3 -0.37 0.23 0.19 -0.04 3.65 3.67 2nefA31 ASP 123 H 0.35 0.75 -0.39 -0.55 8.40 8.57 2nefA31 ASP 123 HA 0.10 0.17 0.50 -0.75 4.63 4.64 2nefA31 ASP 123 HB2 0.10 0.00 0.09 -0.04 2.71 2.86 2nefA31 ASP 123 HB3 0.19 -0.01 0.00 -0.04 2.70 2.85 2nefA31 TRP 124 H -0.29 0.03 -0.37 -0.55 7.97 6.79 2nefA31 TRP 124 HA -0.02 0.18 0.68 -0.75 4.62 4.70 2nefA31 TRP 124 HB2 -0.08 -0.02 0.00 -0.04 3.23 3.09 2nefA31 TRP 124 HB3 -0.06 0.01 -0.03 -0.04 3.23 3.11 2nefA31 TRP 124 HD1 -0.04 0.13 0.05 -0.04 7.22 7.32 2nefA31 TRP 124 HE1 -0.09 0.12 -0.18 -0.04 10.20 10.00 2nefA31 TRP 124 HE3 -0.31 -0.03 -0.34 -0.04 7.59 6.87 2nefA31 TRP 124 HZ2 -0.26 0.04 -0.07 -0.04 7.44 7.11 2nefA31 TRP 124 HZ3 -1.79 -0.03 -0.11 -0.04 7.13 5.16 2nefA31 TRP 124 HH2 -0.88 -0.00 -0.08 -0.04 7.19 6.18 2nefA31 GLN 125 H -1.27 0.03 -0.33 -0.55 8.47 6.35 2nefA31 GLN 125 HA -1.12 0.01 0.49 -0.75 4.36 2.98 2nefA31 GLN 125 HB2 -1.97 -0.04 0.06 -0.04 2.15 0.16 2nefA31 GLN 125 HB3 -1.09 0.13 0.20 -0.04 2.02 1.22 2nefA31 GLN 125 HG2 -0.68 0.05 -0.04 -0.04 2.40 1.69 2nefA31 GLN 125 HG3 -1.47 -0.06 -0.12 -0.04 2.39 0.70 2nefA31 GLN 125 HE21 -0.27 0.03 -0.01 -0.04 6.97 6.68 2nefA31 GLN 125 HE22 -0.12 -0.02 -0.02 -0.04 7.69 7.48 2nefA31 ASN 126 H -0.43 0.16 0.08 -0.55 8.53 7.80 2nefA31 ASN 126 HA -0.29 0.18 0.63 -0.75 4.76 4.52 2nefA31 ASN 126 HB2 0.02 -0.10 0.05 -0.04 2.88 2.81 2nefA31 ASN 126 HB3 0.00 0.01 0.12 -0.04 2.79 2.88 2nefA31 ASN 126 HD21 0.01 -0.08 -0.24 -0.04 7.03 6.68 2nefA31 ASN 126 HD22 -0.05 0.19 -0.29 -0.04 7.74 7.54 2nefA31 TYR 127 H -0.90 0.08 -0.03 -0.55 8.29 6.88 2nefA31 TYR 127 HA 0.28 -0.06 0.59 -0.75 4.56 4.61 2nefA31 TYR 127 HB2 0.20 0.19 -0.09 -0.04 3.06 3.32 2nefA31 TYR 127 HB3 0.42 0.05 -0.10 -0.04 2.98 3.31 2nefA31 TYR 127 HD2 0.21 0.03 -0.07 -0.04 7.15 7.29 2nefA31 TYR 127 HE2 -0.09 0.01 -0.04 -0.04 6.85 6.68 2nefA31 THR 128 H 0.36 0.26 0.14 -0.55 8.28 8.48 2nefA31 THR 128 HA 0.19 0.01 0.41 -0.75 4.39 4.26 2nefA31 THR 128 HB 0.16 0.21 0.04 -0.04 4.32 4.69 2nefA31 THR 128 HG23 0.20 -0.02 0.07 -0.04 1.22 1.43 2nefA31 PRO 129 HA 0.07 -0.09 0.32 -0.51 4.44 4.24 2nefA31 PRO 129 HB2 0.06 0.14 -0.02 -0.04 2.28 2.42 2nefA31 PRO 129 HB3 0.05 -0.06 0.06 -0.04 2.02 2.03 2nefA31 PRO 129 HG2 0.06 0.02 0.06 -0.04 2.03 2.12 2nefA31 PRO 129 HG3 0.08 -0.00 0.09 -0.04 2.03 2.15 2nefA31 PRO 129 HD2 0.11 0.09 0.18 -0.04 3.68 4.01 2nefA31 PRO 129 HD3 0.12 0.09 0.19 -0.04 3.65 4.01 2nefA31 GLY 130 H 0.06 -0.05 0.13 -0.55 8.43 8.02 2nefA31 GLY 130 HA2 0.06 0.00 0.33 -0.51 4.01 3.89 2nefA31 GLY 130 HA3 0.04 -0.14 0.35 -0.51 4.01 3.75 2nefA31 PRO 131 HA 0.00 -0.09 0.29 -0.51 4.44 4.13 2nefA31 PRO 131 HB2 0.02 0.03 -0.11 -0.04 2.28 2.18 2nefA31 PRO 131 HB3 0.01 -0.04 0.05 -0.04 2.02 1.99 2nefA31 PRO 131 HG2 0.02 0.00 0.00 -0.04 2.03 2.01 2nefA31 PRO 131 HG3 0.01 -0.01 0.05 -0.04 2.03 2.04 2nefA31 PRO 131 HD2 0.03 -0.00 -0.03 -0.04 3.68 3.64 2nefA31 PRO 131 HD3 0.03 0.04 0.12 -0.04 3.65 3.79 2nefA31 GLY 132 H -0.01 -0.07 0.11 -0.55 8.43 7.91 2nefA31 GLY 132 HA2 -0.02 -0.09 0.35 -0.51 4.01 3.74 2nefA31 GLY 132 HA3 0.00 -0.00 0.37 -0.51 4.01 3.87 2nefA31 ILE 133 H -0.01 -0.05 0.14 -0.55 8.25 7.77 2nefA31 ILE 133 HA -0.13 0.04 0.29 -0.75 4.18 3.62 2nefA31 ILE 133 HB 0.06 -0.04 0.05 -0.04 1.89 1.92 2nefA31 ILE 133 HG12 -0.07 0.04 0.13 -0.04 1.49 1.55 2nefA31 ILE 133 HG13 -0.02 -0.08 0.15 -0.04 1.21 1.21 2nefA31 ILE 133 HG23 -0.34 0.07 0.10 -0.04 0.93 0.72 2nefA31 ILE 133 HD13 0.07 -0.01 0.04 -0.04 0.88 0.94 2nefA31 ARG 134 H -0.36 0.23 0.08 -0.55 8.46 7.86 2nefA31 ARG 134 HA 0.06 0.08 0.53 -0.75 4.34 4.26 2nefA31 ARG 134 HB2 -0.08 0.24 -0.40 -0.04 1.90 1.62 2nefA31 ARG 134 HB3 -0.11 -0.26 0.10 -0.04 1.80 1.49 2nefA31 ARG 134 HG2 0.24 -0.33 -0.07 -0.04 1.67 1.47 2nefA31 ARG 134 HG3 0.11 0.52 -0.19 -0.04 1.67 2.06 2nefA31 ARG 134 HD2 0.30 -0.25 -0.10 -0.04 3.22 3.13 2nefA31 ARG 134 HD3 0.23 0.04 -0.20 -0.04 3.22 3.25 2nefA31 TYR 135 H 0.28 0.15 0.13 -0.55 8.29 8.30 2nefA31 TYR 135 HA 0.02 0.19 0.80 -0.75 4.56 4.82 2nefA31 TYR 135 HB2 0.13 -0.01 0.10 -0.04 3.06 3.24 2nefA31 TYR 135 HB3 0.14 0.02 0.07 -0.04 2.98 3.17 2nefA31 TYR 135 HD2 0.04 0.01 0.02 -0.04 7.15 7.17 2nefA31 TYR 135 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.76 2nefA31 PRO 136 HA 0.68 -0.05 0.49 -0.51 4.44 5.06 2nefA31 PRO 136 HB2 0.49 0.10 0.01 -0.04 2.28 2.83 2nefA31 PRO 136 HB3 0.80 -0.05 0.13 -0.04 2.02 2.86 2nefA31 PRO 136 HG2 0.30 -0.01 0.22 -0.04 2.03 2.50 2nefA31 PRO 136 HG3 0.29 0.17 0.26 -0.04 2.03 2.71 2nefA31 PRO 136 HD2 0.36 -0.06 0.30 -0.04 3.68 4.24 2nefA31 PRO 136 HD3 0.16 0.43 0.41 -0.04 3.65 4.61 2nefA31 LEU 137 H 0.41 0.28 0.21 -0.55 8.37 8.73 2nefA31 LEU 137 HA 0.52 -0.01 0.44 -0.75 4.35 4.55 2nefA31 LEU 137 HB2 0.32 -0.01 0.20 -0.04 1.64 2.10 2nefA31 LEU 137 HB3 0.63 -0.12 0.07 -0.04 1.64 2.18 2nefA31 LEU 137 HG 0.34 0.05 0.18 -0.04 1.64 2.16 2nefA31 LEU 137 HD13 0.25 -0.02 -0.01 -0.04 0.93 1.11 2nefA31 LEU 137 HD23 0.35 -0.05 -0.00 -0.04 0.89 1.15 2nefA31 THR 138 H 0.27 0.04 -0.03 -0.55 8.28 8.01 2nefA31 THR 138 HA 0.08 0.04 0.42 -0.75 4.39 4.18 2nefA31 THR 138 HB 0.16 0.02 0.13 -0.04 4.32 4.59 2nefA31 THR 138 HG23 0.29 0.01 0.04 -0.04 1.22 1.52 2nefA31 PHE 139 H 0.17 0.07 0.17 -0.55 8.34 8.20 2nefA31 PHE 139 HA -0.09 0.26 0.75 -0.75 4.62 4.79 2nefA31 PHE 139 HB2 -0.24 0.04 0.03 -0.04 3.15 2.94 2nefA31 PHE 139 HB3 -0.11 -0.05 0.01 -0.04 3.06 2.87 2nefA31 PHE 139 HD2 -0.32 -0.02 -0.08 -0.04 7.28 6.81 2nefA31 PHE 139 HE2 -0.05 0.03 -0.23 -0.04 7.38 7.10 2nefA31 PHE 139 HZ -0.09 -0.09 -0.31 -0.04 7.32 6.79 2nefA31 GLY 140 H -1.04 0.29 0.00 -0.55 8.43 7.13 2nefA31 GLY 140 HA2 0.06 0.03 0.35 -0.51 4.01 3.94 2nefA31 GLY 140 HA3 0.21 0.15 0.71 -0.51 4.01 4.57 2nefA31 TRP 141 H 0.24 0.27 -0.73 -0.55 7.97 7.20 2nefA31 TRP 141 HA -0.07 0.08 0.45 -0.75 4.62 4.33 2nefA31 TRP 141 HB2 0.16 0.03 -0.04 -0.04 3.23 3.34 2nefA31 TRP 141 HB3 0.21 0.06 0.07 -0.04 3.23 3.52 2nefA31 TRP 141 HD1 -0.04 0.03 -0.03 -0.04 7.22 7.14 2nefA31 TRP 141 HE1 -1.26 0.01 -0.09 -0.04 10.20 8.82 2nefA31 TRP 141 HE3 -0.16 0.05 -0.06 -0.04 7.59 7.38 2nefA31 TRP 141 HZ2 0.05 -0.01 -0.10 -0.04 7.44 7.34 2nefA31 TRP 141 HZ3 -0.08 0.02 -0.19 -0.04 7.13 6.84 2nefA31 TRP 141 HH2 0.04 0.02 -0.11 -0.04 7.19 7.10 2nefA31 CYS 142 H -0.35 0.26 0.07 -0.55 8.50 7.94 2nefA31 CYS 142 HA -0.26 0.18 0.42 -0.75 4.58 4.17 2nefA31 CYS 142 HB2 -0.69 -0.09 0.02 -0.04 2.97 2.17 2nefA31 CYS 142 HB3 -0.43 0.13 -0.20 -0.04 2.97 2.43 2nefA31 TYR 143 H -0.33 0.47 -0.60 -0.55 8.29 7.28 2nefA31 TYR 143 HA -0.41 0.09 0.73 -0.75 4.56 4.21 2nefA31 TYR 143 HB2 -0.47 -0.01 -0.10 -0.04 3.06 2.44 2nefA31 TYR 143 HB3 -2.12 -0.07 -0.14 -0.04 2.98 0.60 2nefA31 TYR 143 HD2 0.36 0.01 -0.03 -0.04 7.15 7.45 2nefA31 TYR 143 HE2 0.01 -0.02 -0.13 -0.04 6.85 6.67 2nefA31 LYS 144 H -0.25 0.17 -0.06 -0.55 8.42 7.73 2nefA31 LYS 144 HA -0.60 0.24 0.90 -0.75 4.32 4.10 2nefA31 LYS 144 HB2 -0.20 0.10 0.21 -0.04 1.87 1.94 2nefA31 LYS 144 HB3 -0.33 0.02 0.01 -0.04 1.79 1.45 2nefA31 LYS 144 HG2 -0.09 0.03 -0.06 -0.04 1.46 1.30 2nefA31 LYS 144 HG3 -0.17 -0.11 -0.62 -0.04 1.46 0.52 2nefA31 LYS 144 HD2 -0.07 0.04 -0.07 -0.04 1.69 1.55 2nefA31 LYS 144 HD3 0.01 0.00 -0.04 -0.04 1.68 1.61 2nefA31 LYS 144 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.85 2nefA31 LYS 144 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.93 2nefA31 LEU 145 H -0.83 0.37 0.09 -0.55 8.37 7.45 2nefA31 LEU 145 HA -0.46 0.08 0.48 -0.75 4.35 3.70 2nefA31 LEU 145 HB2 -0.41 0.10 0.09 -0.04 1.64 1.38 2nefA31 LEU 145 HB3 -0.41 0.04 -0.13 -0.04 1.64 1.09 2nefA31 LEU 145 HG -0.62 -0.10 -0.11 -0.04 1.64 0.76 2nefA31 LEU 145 HD13 -0.21 0.02 -0.08 -0.04 0.93 0.60 2nefA31 LEU 145 HD23 -1.33 -0.02 -0.23 -0.04 0.89 -0.73 2nefA31 VAL 146 H -0.27 0.30 0.21 -0.55 8.24 7.93 2nefA31 VAL 146 HA -0.19 0.08 0.67 -0.75 4.13 3.94 2nefA31 VAL 146 HB -0.13 -0.03 0.07 -0.04 2.12 1.99 2nefA31 VAL 146 HG13 -0.08 0.05 0.00 -0.04 0.97 0.90 2nefA31 VAL 146 HG23 -0.24 0.03 -0.34 -0.04 0.95 0.36 2nefA31 PRO 147 HA -0.09 0.15 0.57 -0.51 4.44 4.56 2nefA31 PRO 147 HB2 -0.05 0.08 -0.00 -0.04 2.28 2.26 2nefA31 PRO 147 HB3 -0.06 0.04 0.02 -0.04 2.02 1.98 2nefA31 PRO 147 HG2 -0.05 0.11 -0.07 -0.04 2.03 1.98 2nefA31 PRO 147 HG3 -0.05 -0.02 -0.03 -0.04 2.03 1.89 2nefA31 PRO 147 HD2 -0.08 0.07 0.18 -0.04 3.68 3.80 2nefA31 PRO 147 HD3 -0.10 0.15 -0.01 -0.04 3.65 3.64 2nefA31 VAL 148 H -0.05 0.15 0.12 -0.55 8.24 7.90 2nefA31 VAL 148 HA -0.04 0.11 0.53 -0.75 4.13 3.98 2nefA31 VAL 148 HB -0.03 0.07 0.24 -0.04 2.12 2.35 2nefA31 VAL 148 HG13 -0.02 0.02 0.10 -0.04 0.97 1.02 2nefA31 VAL 148 HG23 -0.04 0.03 0.06 -0.04 0.95 0.95 2nefA31 GLU 149 H -0.02 0.03 0.14 -0.55 8.60 8.20 2nefA31 GLU 149 HA -0.02 0.12 0.44 -0.75 4.29 4.08 2nefA31 GLU 149 HB2 -0.02 0.01 0.14 -0.04 2.09 2.18 2nefA31 GLU 149 HB3 -0.01 -0.04 0.09 -0.04 1.99 1.98 2nefA31 GLU 149 HG2 -0.01 0.04 0.06 -0.04 2.34 2.39 2nefA31 GLU 149 HG3 -0.02 -0.04 0.07 -0.04 2.34 2.32 2nefA31 PRO 150 HA -0.02 0.12 0.30 -0.51 4.44 4.33 2nefA31 PRO 150 HB2 -0.01 -0.01 0.03 -0.04 2.28 2.25 2nefA31 PRO 150 HB3 -0.01 0.04 0.11 -0.04 2.02 2.11 2nefA31 PRO 150 HG2 -0.01 -0.00 0.01 -0.04 2.03 1.99 2nefA31 PRO 150 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2nefA31 PRO 150 HD2 -0.01 0.03 0.22 -0.04 3.68 3.88 2nefA31 PRO 150 HD3 -0.02 0.20 0.19 -0.04 3.65 3.98 2nefA31 GLU 151 H -0.02 -0.07 -0.84 -0.55 8.60 7.13 2nefA31 GLU 151 HA -0.01 -0.04 0.39 -0.75 4.29 3.88 2nefA31 GLU 151 HB2 -0.01 -0.01 -0.03 -0.04 2.09 2.00 2nefA31 GLU 151 HB3 -0.01 0.11 -0.05 -0.04 1.99 1.99 2nefA31 GLU 151 HG2 -0.01 -0.08 -0.02 -0.04 2.34 2.18 2nefA31 GLU 151 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.30 2nefA31 LYS 152 H -0.01 0.05 0.21 -0.55 8.42 8.12 2nefA31 LYS 152 HA -0.01 0.17 0.60 -0.75 4.32 4.32 2nefA31 LYS 152 HB2 -0.01 -0.06 0.14 -0.04 1.87 1.89 2nefA31 LYS 152 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.82 2nefA31 LYS 152 HG2 -0.01 0.10 0.11 -0.04 1.46 1.62 2nefA31 LYS 152 HG3 -0.01 -0.04 0.08 -0.04 1.46 1.45 2nefA31 LYS 152 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 2nefA31 LYS 152 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 2nefA31 LYS 152 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 2nefA31 LYS 152 HE3 -0.01 -0.03 0.05 -0.04 2.99 2.96 2nefA31 LEU 153 H -0.01 -0.03 0.04 -0.55 8.37 7.82 2nefA31 LEU 153 HA -0.01 0.08 0.64 -0.75 4.35 4.31 2nefA31 LEU 153 HB2 -0.01 -0.03 0.17 -0.04 1.64 1.73 2nefA31 LEU 153 HB3 -0.01 0.13 0.09 -0.04 1.64 1.81 2nefA31 LEU 153 HG -0.01 -0.11 0.12 -0.04 1.64 1.60 2nefA31 LEU 153 HD13 -0.01 0.00 0.03 -0.04 0.93 0.92 2nefA31 LEU 153 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.74 2nefA31 GLU 154 H -0.01 0.14 0.17 -0.55 8.60 8.35 2nefA31 GLU 154 HA -0.01 0.09 0.38 -0.75 4.29 3.99 2nefA31 GLU 154 HB2 -0.01 0.02 0.08 -0.04 2.09 2.13 2nefA31 GLU 154 HB3 -0.01 -0.18 0.20 -0.04 1.99 1.96 2nefA31 GLU 154 HG2 -0.02 0.16 0.09 -0.04 2.34 2.53 2nefA31 GLU 154 HG3 -0.02 -0.05 0.06 -0.04 2.34 2.29 2nefA31 GLU 155 H -0.01 0.06 0.15 -0.55 8.60 8.24 2nefA31 GLU 155 HA -0.01 0.14 0.48 -0.75 4.29 4.14 2nefA31 GLU 155 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.16 2nefA31 GLU 155 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.93 2nefA31 GLU 155 HG2 -0.01 0.03 0.06 -0.04 2.34 2.38 2nefA31 GLU 155 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.28 2nefA31 ALA 156 H -0.01 -0.08 -0.13 -0.55 8.40 7.64 2nefA31 ALA 156 HA -0.01 0.06 0.43 -0.75 4.34 4.07 2nefA31 ALA 156 HB3 -0.01 -0.01 -0.05 -0.04 1.41 1.30 2nefA31 ASN 157 H -0.01 0.05 0.07 -0.55 8.53 8.09 2nefA31 ASN 157 HA -0.01 0.12 0.34 -0.75 4.76 4.46 2nefA31 ASN 157 HB2 -0.00 0.03 0.13 -0.04 2.88 3.00 2nefA31 ASN 157 HB3 -0.00 0.03 0.14 -0.04 2.79 2.91 2nefA31 ASN 157 HD21 -0.00 0.02 0.08 -0.04 7.03 7.08 2nefA31 ASN 157 HD22 -0.00 0.02 0.07 -0.04 7.74 7.79 2nefA31 LYS 158 H -0.01 0.18 0.12 -0.55 8.42 8.16 2nefA31 LYS 158 HA -0.01 0.16 0.64 -0.75 4.32 4.36 2nefA31 LYS 158 HB2 -0.01 0.10 -0.18 -0.04 1.87 1.74 2nefA31 LYS 158 HB3 -0.00 -0.02 -0.05 -0.04 1.79 1.67 2nefA31 LYS 158 HG2 -0.01 0.00 -0.29 -0.04 1.46 1.13 2nefA31 LYS 158 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.41 2nefA31 LYS 158 HD2 -0.00 0.04 -0.07 -0.04 1.69 1.62 2nefA31 LYS 158 HD3 -0.00 -0.01 -0.10 -0.04 1.68 1.53 2nefA31 LYS 158 HE2 -0.00 0.01 -0.08 -0.04 2.99 2.87 2nefA31 LYS 158 HE3 -0.00 0.01 -0.16 -0.04 2.99 2.80 2nefA31 ASP 174 H -0.01 0.07 0.10 -0.55 8.40 8.02 2nefA31 ASP 174 HA -0.01 0.16 0.71 -0.75 4.63 4.73 2nefA31 ASP 174 HB2 -0.01 -0.00 -0.02 -0.04 2.71 2.64 2nefA31 ASP 174 HB3 -0.01 0.01 0.02 -0.04 2.70 2.68 2nefA31 ASP 175 H -0.01 0.11 0.17 -0.55 8.40 8.13 2nefA31 ASP 175 HA -0.01 0.19 0.64 -0.75 4.63 4.70 2nefA31 ASP 175 HB2 -0.01 -0.00 -0.08 -0.04 2.71 2.57 2nefA31 ASP 175 HB3 -0.01 -0.06 0.03 -0.04 2.70 2.62 2nefA31 PRO 176 HA -0.01 0.13 0.50 -0.51 4.44 4.55 2nefA31 PRO 176 HB2 -0.00 0.05 0.02 -0.04 2.28 2.31 2nefA31 PRO 176 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 2nefA31 PRO 176 HG2 -0.00 0.03 0.06 -0.04 2.03 2.08 2nefA31 PRO 176 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 2nefA31 PRO 176 HD2 -0.00 0.10 0.23 -0.04 3.68 3.97 2nefA31 PRO 176 HD3 -0.00 0.17 0.14 -0.04 3.65 3.92 2nefA31 GLU 177 H -0.01 0.09 -0.19 -0.55 8.60 7.96 2nefA31 GLU 177 HA -0.00 0.14 0.53 -0.75 4.29 4.20 2nefA31 GLU 177 HB2 -0.00 0.01 0.16 -0.04 2.09 2.22 2nefA31 GLU 177 HB3 0.00 0.03 0.09 -0.04 1.99 2.07 2nefA31 GLU 177 HG2 -0.01 -0.03 0.08 -0.04 2.34 2.34 2nefA31 GLU 177 HG3 -0.01 0.01 0.04 -0.04 2.34 2.35 2nefA31 ARG 178 H -0.01 0.55 0.02 -0.55 8.46 8.46 2nefA31 ARG 178 HA -0.02 0.08 0.46 -0.75 4.34 4.11 2nefA31 ARG 178 HB2 -0.02 0.03 0.21 -0.04 1.90 2.08 2nefA31 ARG 178 HB3 -0.02 -0.00 0.23 -0.04 1.80 1.97 2nefA31 ARG 178 HG2 -0.01 0.06 -0.03 -0.04 1.67 1.65 2nefA31 ARG 178 HG3 -0.01 0.07 0.12 -0.04 1.67 1.80 2nefA31 ARG 178 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.14 2nefA31 ARG 178 HD3 -0.02 0.06 -0.13 -0.04 3.22 3.10 2nefA31 GLU 179 H -0.01 0.50 -0.69 -0.55 8.60 7.84 2nefA31 GLU 179 HA -0.01 0.09 0.35 -0.75 4.29 3.96 2nefA31 GLU 179 HB2 0.01 0.06 0.15 -0.04 2.09 2.27 2nefA31 GLU 179 HB3 0.08 0.02 0.16 -0.04 1.99 2.21 2nefA31 GLU 179 HG2 0.01 -0.12 -0.12 -0.04 2.34 2.07 2nefA31 GLU 179 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.30 2nefA31 VAL 180 H -0.03 0.61 -0.79 -0.55 8.24 7.48 2nefA31 VAL 180 HA -0.07 0.21 0.57 -0.75 4.13 4.08 2nefA31 VAL 180 HB -0.04 0.04 0.15 -0.04 2.12 2.23 2nefA31 VAL 180 HG13 -0.05 -0.03 -0.09 -0.04 0.97 0.76 2nefA31 VAL 180 HG23 -0.05 -0.03 -0.08 -0.04 0.95 0.75 2nefA31 LEU 181 H -0.05 0.56 0.19 -0.55 8.37 8.52 2nefA31 LEU 181 HA -0.13 0.17 0.69 -0.75 4.35 4.33 2nefA31 LEU 181 HB2 -0.30 -0.04 -0.06 -0.04 1.64 1.19 2nefA31 LEU 181 HB3 -0.26 -0.08 -0.22 -0.04 1.64 1.03 2nefA31 LEU 181 HG -0.05 0.06 -0.52 -0.04 1.64 1.09 2nefA31 LEU 181 HD13 -0.17 0.00 -0.23 -0.04 0.93 0.50 2nefA31 LEU 181 HD23 -0.09 0.03 -0.45 -0.04 0.89 0.34 2nefA31 GLU 182 H -0.16 0.64 0.20 -0.55 8.60 8.74 2nefA31 GLU 182 HA -0.11 0.11 0.66 -0.75 4.29 4.20 2nefA31 GLU 182 HB2 -0.03 -0.04 -0.21 -0.04 2.09 1.77 2nefA31 GLU 182 HB3 -0.06 -0.01 -0.12 -0.04 1.99 1.76 2nefA31 GLU 182 HG2 -0.09 0.08 0.12 -0.04 2.34 2.42 2nefA31 GLU 182 HG3 -0.10 -0.02 0.17 -0.04 2.34 2.35 2nefA31 TRP 183 H 0.14 0.51 0.04 -0.55 7.97 8.11 2nefA31 TRP 183 HA -0.13 0.05 0.35 -0.75 4.62 4.13 2nefA31 TRP 183 HB2 -0.07 0.26 0.19 -0.04 3.23 3.57 2nefA31 TRP 183 HB3 -0.02 -0.13 -0.15 -0.04 3.23 2.89 2nefA31 TRP 183 HD1 0.05 -0.07 -0.19 -0.04 7.22 6.97 2nefA31 TRP 183 HE1 0.46 0.00 -0.12 -0.04 10.20 10.50 2nefA31 TRP 183 HE3 -0.13 0.30 0.02 -0.04 7.59 7.74 2nefA31 TRP 183 HZ2 0.17 -0.01 -0.10 -0.04 7.44 7.47 2nefA31 TRP 183 HZ3 -0.06 -0.07 -0.17 -0.04 7.13 6.79 2nefA31 TRP 183 HH2 0.25 -0.15 -0.37 -0.04 7.19 6.87 2nefA31 ARG 184 H -0.06 0.62 0.22 -0.55 8.46 8.69 2nefA31 ARG 184 HA 0.04 0.01 0.76 -0.75 4.34 4.40 2nefA31 ARG 184 HB2 -0.11 0.28 0.29 -0.04 1.90 2.32 2nefA31 ARG 184 HB3 -0.04 -0.04 0.08 -0.04 1.80 1.76 2nefA31 ARG 184 HG2 -0.01 -0.06 -0.01 -0.04 1.67 1.55 2nefA31 ARG 184 HG3 -0.06 0.10 -0.05 -0.04 1.67 1.63 2nefA31 ARG 184 HD2 -0.08 0.01 -0.00 -0.04 3.22 3.11 2nefA31 ARG 184 HD3 -0.03 -0.05 -0.01 -0.04 3.22 3.09 2nefA31 PHE 185 H 0.18 0.16 0.12 -0.55 8.34 8.25 2nefA31 PHE 185 HA -0.14 0.11 0.50 -0.75 4.62 4.33 2nefA31 PHE 185 HB2 -0.11 -0.00 0.04 -0.04 3.15 3.04 2nefA31 PHE 185 HB3 -0.06 -0.02 0.18 -0.04 3.06 3.12 2nefA31 PHE 185 HD2 -0.16 0.02 -0.18 -0.04 7.28 6.91 2nefA31 PHE 185 HE2 -0.23 0.06 -0.16 -0.04 7.38 7.02 2nefA31 PHE 185 HZ -0.94 0.02 -0.07 -0.04 7.32 6.30 2nefA31 ASP 186 H -0.78 0.50 0.16 -0.55 8.40 7.73 2nefA31 ASP 186 HA -0.10 0.14 0.66 -0.75 4.63 4.57 2nefA31 ASP 186 HB2 -0.09 0.18 -0.37 -0.04 2.71 2.40 2nefA31 ASP 186 HB3 -0.15 -0.03 0.15 -0.04 2.70 2.63 2nefA31 SER 187 H -0.90 0.24 0.05 -0.55 8.46 7.30 2nefA31 SER 187 HA -0.47 0.05 0.38 -0.75 4.49 3.70 2nefA31 SER 187 HB2 0.32 0.05 0.09 -0.04 3.95 4.37 2nefA31 SER 187 HB3 -0.53 0.03 0.13 -0.04 3.93 3.52 2nefA31 ARG 188 H -0.03 -0.03 -1.15 -0.55 8.46 6.69 2nefA31 ARG 188 HA 0.31 0.08 0.35 -0.75 4.34 4.32 2nefA31 ARG 188 HB2 0.08 0.04 0.02 -0.04 1.90 2.00 2nefA31 ARG 188 HB3 0.20 0.03 -0.00 -0.04 1.80 1.98 2nefA31 ARG 188 HG2 0.17 0.02 -0.02 -0.04 1.67 1.79 2nefA31 ARG 188 HG3 0.10 -0.07 -0.03 -0.04 1.67 1.63 2nefA31 ARG 188 HD2 0.09 0.02 -0.02 -0.04 3.22 3.27 2nefA31 ARG 188 HD3 0.10 0.02 -0.02 -0.04 3.22 3.28 2nefA31 LEU 189 H -0.09 0.78 -0.08 -0.55 8.37 8.44 2nefA31 LEU 189 HA 0.07 0.02 0.37 -0.75 4.35 4.05 2nefA31 LEU 189 HB2 -0.06 0.01 0.10 -0.04 1.64 1.65 2nefA31 LEU 189 HB3 -0.21 -0.03 -0.02 -0.04 1.64 1.34 2nefA31 LEU 189 HG -0.03 0.19 0.22 -0.04 1.64 1.98 2nefA31 LEU 189 HD13 0.10 -0.01 0.07 -0.04 0.93 1.05 2nefA31 LEU 189 HD23 -0.39 0.04 -0.17 -0.04 0.89 0.33 2nefA31 ALA 190 H -0.20 0.51 -0.84 -0.55 8.40 7.32 2nefA31 ALA 190 HA -0.41 -0.03 0.43 -0.75 4.34 3.58 2nefA31 ALA 190 HB3 -0.64 -0.03 0.16 -0.04 1.41 0.85 2nefA31 PHE 191 H -0.06 0.30 -0.62 -0.55 8.34 7.41 2nefA31 PHE 191 HA 0.05 0.12 0.73 -0.75 4.62 4.76 2nefA31 PHE 191 HB2 -0.32 0.04 0.02 -0.04 3.15 2.85 2nefA31 PHE 191 HB3 -0.25 -0.04 0.15 -0.04 3.06 2.87 2nefA31 PHE 191 HD2 0.03 0.03 0.01 -0.04 7.28 7.31 2nefA31 PHE 191 HE2 0.06 -0.04 -0.05 -0.04 7.38 7.31 2nefA31 PHE 191 HZ 0.05 -0.04 -0.04 -0.04 7.32 7.25 2nefA31 HIS 192 H 0.18 0.34 -0.02 -0.55 8.41 8.37 2nefA31 HIS 192 HA 0.24 0.13 0.57 -0.75 4.63 4.82 2nefA31 HIS 192 HB2 0.15 -0.04 -0.12 -0.04 3.26 3.21 2nefA31 HIS 192 HB3 0.15 -0.06 0.01 -0.04 3.20 3.26 2nefA31 HIS 192 HD2 0.17 -0.03 -0.16 -0.04 6.97 6.91 2nefA31 HIS 192 HE1 0.09 -0.06 0.03 -0.04 7.75 7.77 2nefA31 HIS 193 H 0.36 0.22 0.02 -0.55 8.41 8.47 2nefA31 HIS 193 HA 0.18 0.19 0.91 -0.75 4.63 5.16 2nefA31 HIS 193 HB2 0.33 0.06 -0.14 -0.04 3.26 3.47 2nefA31 HIS 193 HB3 0.15 0.01 0.11 -0.04 3.20 3.43 2nefA31 HIS 193 HD2 0.13 -0.07 0.15 -0.04 6.97 7.13 2nefA31 HIS 193 HE1 -0.16 0.10 0.02 -0.04 7.75 7.67 2nefA31 MET 194 H 0.22 0.24 0.07 -0.55 8.47 8.45 2nefA31 MET 194 HA 0.00 0.12 0.45 -0.75 4.52 4.35 2nefA31 MET 194 HB2 0.10 0.00 0.14 -0.04 2.15 2.36 2nefA31 MET 194 HB3 -0.07 0.06 -0.02 -0.04 2.03 1.96 2nefA31 MET 194 HG2 0.09 0.05 -0.01 -0.04 2.63 2.71 2nefA31 MET 194 HG3 0.04 0.04 -0.01 -0.04 2.56 2.59 2nefA31 MET 194 HE3 0.09 0.02 -0.13 -0.04 2.10 2.04 2nefA31 ALA 195 H -0.05 0.13 -0.03 -0.55 8.40 7.90 2nefA31 ALA 195 HA -0.26 0.05 0.36 -0.75 4.34 3.73 2nefA31 ALA 195 HB3 -0.06 0.03 0.03 -0.04 1.41 1.36 2nefA31 ARG 196 H -0.86 0.03 -0.41 -0.55 8.46 6.67 2nefA31 ARG 196 HA -0.05 0.11 0.18 -0.75 4.34 3.83 2nefA31 ARG 196 HB2 -0.09 -0.06 -0.04 -0.04 1.90 1.67 2nefA31 ARG 196 HB3 -0.04 0.04 -0.07 -0.04 1.80 1.69 2nefA31 ARG 196 HG2 0.05 0.03 -0.14 -0.04 1.67 1.57 2nefA31 ARG 196 HG3 0.06 0.01 -0.06 -0.04 1.67 1.64 2nefA31 ARG 196 HD2 0.08 0.04 -0.09 -0.04 3.22 3.21 2nefA31 ARG 196 HD3 0.14 -0.07 -0.18 -0.04 3.22 3.07 2nefA31 GLU 197 H -0.11 0.12 -0.66 -0.55 8.60 7.41 2nefA31 GLU 197 HA -0.00 0.01 0.42 -0.75 4.29 3.96 2nefA31 GLU 197 HB2 0.00 0.01 0.16 -0.04 2.09 2.22 2nefA31 GLU 197 HB3 -0.05 0.05 0.17 -0.04 1.99 2.12 2nefA31 GLU 197 HG2 -0.02 0.03 -0.08 -0.04 2.34 2.23 2nefA31 GLU 197 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.32 2nefA31 LEU 198 H -0.07 0.37 -0.15 -0.55 8.37 7.98 2nefA31 LEU 198 HA -0.03 0.02 0.52 -0.75 4.35 4.11 2nefA31 LEU 198 HB2 -0.02 0.05 0.22 -0.04 1.64 1.85 2nefA31 LEU 198 HB3 -0.09 -0.03 0.04 -0.04 1.64 1.52 2nefA31 LEU 198 HG -0.11 -0.03 -0.01 -0.04 1.64 1.45 2nefA31 LEU 198 HD13 -0.28 -0.02 -0.02 -0.04 0.93 0.57 2nefA31 LEU 198 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 2nefA31 HIS 199 H 0.24 0.31 0.12 -0.55 8.41 8.53 2nefA31 HIS 199 HA -0.03 0.18 0.65 -0.75 4.63 4.68 2nefA31 HIS 199 HB2 -0.05 0.04 0.05 -0.04 3.26 3.26 2nefA31 HIS 199 HB3 -0.05 -0.02 -0.23 -0.04 3.20 2.86 2nefA31 HIS 199 HD2 -0.07 0.01 -0.08 -0.04 6.97 6.79 2nefA31 HIS 199 HE1 -0.04 -0.06 -0.03 -0.04 7.75 7.57 2nefA31 PRO 200 HA -0.02 -0.05 0.38 -0.51 4.44 4.24 2nefA31 PRO 200 HB2 -0.05 0.28 -0.12 -0.04 2.28 2.35 2nefA31 PRO 200 HB3 0.04 0.03 -0.01 -0.04 2.02 2.04 2nefA31 PRO 200 HG2 -0.07 0.04 0.14 -0.04 2.03 2.09 2nefA31 PRO 200 HG3 -0.01 0.02 0.11 -0.04 2.03 2.11 2nefA31 PRO 200 HD2 0.00 0.06 0.22 -0.04 3.68 3.92 2nefA31 PRO 200 HD3 0.01 0.19 0.15 -0.04 3.65 3.96 2nefA31 GLU 201 H -0.41 -0.00 0.04 -0.55 8.60 7.68 2nefA31 GLU 201 HA -0.57 0.19 0.59 -0.75 4.29 3.74 2nefA31 GLU 201 HB2 -1.12 -0.09 0.22 -0.04 2.09 1.06 2nefA31 GLU 201 HB3 -0.59 0.01 0.18 -0.04 1.99 1.55 2nefA31 GLU 201 HG2 -0.30 0.10 -0.04 -0.04 2.34 2.06 2nefA31 GLU 201 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 2nefA31 TYR 202 H -0.93 0.09 0.14 -0.55 8.29 7.04 2nefA31 TYR 202 HA -0.22 0.16 0.54 -0.75 4.56 4.29 2nefA31 TYR 202 HB2 -0.25 -0.04 0.07 -0.04 3.06 2.80 2nefA31 TYR 202 HB3 -0.09 -0.00 0.08 -0.04 2.98 2.93 2nefA31 TYR 202 HD2 -0.11 0.00 0.05 -0.04 7.15 7.05 2nefA31 TYR 202 HE2 -0.03 0.02 -0.00 -0.04 6.85 6.79 2nefA31 PHE 203 H -1.52 -0.11 -0.27 -0.55 8.34 5.89 2nefA31 PHE 203 HA 0.07 0.13 0.60 -0.75 4.62 4.66 2nefA31 PHE 203 HB2 0.06 0.04 -0.07 -0.04 3.15 3.14 2nefA31 PHE 203 HB3 0.08 -0.01 0.04 -0.04 3.06 3.13 2nefA31 PHE 203 HD2 0.09 0.05 -0.11 -0.04 7.28 7.26 2nefA31 PHE 203 HE2 0.12 0.05 -0.02 -0.04 7.38 7.48 2nefA31 PHE 203 HZ 0.19 0.04 0.07 -0.04 7.32 7.58 2nefA31 LYS 204 H 0.21 -0.12 0.10 -0.55 8.42 8.06 2nefA31 LYS 204 HA 0.06 0.26 0.71 -0.75 4.32 4.59 2nefA31 LYS 204 HB2 0.06 -0.16 0.06 -0.04 1.87 1.79 2nefA31 LYS 204 HB3 0.04 0.05 0.01 -0.04 1.79 1.85 2nefA31 LYS 204 HG2 0.02 0.25 -0.25 -0.04 1.46 1.44 2nefA31 LYS 204 HG3 0.06 -0.11 -0.50 -0.04 1.46 0.87 2nefA31 LYS 204 HD2 0.03 -0.08 -0.05 -0.04 1.69 1.56 2nefA31 LYS 204 HD3 0.02 0.01 -0.05 -0.04 1.68 1.63 2nefA31 LYS 204 HE2 0.04 0.01 -0.06 -0.04 2.99 2.94 2nefA31 LYS 204 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.89 2nefA31 ASN 205 H 0.09 -0.30 0.23 -0.55 8.53 8.01 2nefA31 ASN 205 HA 0.06 0.21 0.60 -0.75 4.76 4.87 2nefA31 ASN 205 HB2 0.03 -0.07 -0.06 -0.04 2.88 2.75 2nefA31 ASN 205 HB3 0.03 0.02 0.08 -0.04 2.79 2.88 2nefA31 ASN 205 HD21 0.03 -0.04 0.05 -0.04 7.03 7.03 2nefA31 ASN 205 HD22 0.03 -0.00 -0.02 -0.04 7.74 7.70 2nefA31 ALA 206 H 0.07 -0.33 0.15 -0.55 8.40 7.74 2nefA31 ALA 206 HA 0.00 0.22 0.43 -0.75 4.34 4.24 2nefA31 ALA 206 HB3 0.03 0.02 0.09 -0.04 1.41 1.52