============================================================================= 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 6.653 8.533 -0.502 -99.200 -91.000 TRP6 2 1.020 4.338 8.130 -0.010 -99.200 -91.000 PHE 13 1.000 14.039 16.202 -13.790 -99.200 -91.000 TYR 26 0.840 7.983 -12.805 7.133 -99.200 -91.000 HIS 34 0.900 7.031 -2.688 11.366 -99.200 -91.000 PHE 35 1.000 12.520 3.627 5.304 -99.200 -91.000 HIS 47 0.900 -5.671 3.230 -4.211 -99.200 -91.000 TRP 58 1.040 9.812 6.743 -2.943 -99.200 -91.000 TRP6 58 1.020 10.088 5.370 -0.997 -99.200 -91.000 TYR 60 0.840 11.968 -1.199 -10.600 -99.200 -91.000 HIS 61 0.900 12.254 5.141 -10.822 -99.200 -91.000 TYR 65 0.840 14.078 -5.302 -1.998 -99.200 -91.000 PHE 66 1.000 12.107 -9.256 -7.310 -99.200 -91.000 TRP 69 1.040 6.358 -6.566 -3.074 -99.200 -91.000 TRP6 69 1.020 5.112 -5.055 -1.696 -99.200 -91.000 TYR 72 0.840 -2.078 -4.545 -1.872 -99.200 -91.000 TYR 80 0.840 -9.494 -8.304 4.840 -99.200 -91.000 PHE 84 1.000 2.516 -13.396 8.298 -99.200 -91.000 TRP 86 1.040 2.100 -4.512 2.145 -99.200 -91.000 TRP6 86 1.020 3.821 -2.888 2.570 -99.200 -91.000 TYR 88 0.840 1.394 0.145 4.919 -99.200 -91.000 TRP 113 1.040 -2.174 1.659 1.167 -99.200 -91.000 TRP6 113 1.020 -2.055 3.272 -0.600 -99.200 -91.000 PHE 115 1.000 1.816 0.205 10.399 -99.200 -91.000 PHE 121 1.000 4.682 -9.754 15.623 -99.200 -91.000 HIS 122 0.900 -4.339 -14.092 13.495 -99.200 -91.000 HIS 123 0.900 -2.124 -17.093 9.611 -99.200 -91.000 HIS 129 0.900 -13.639 -15.839 4.036 -99.200 -91.000 TYR 132 0.840 -8.083 -17.826 -5.983 -99.200 -91.000 PHE 133 1.000 -3.667 -17.302 -1.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nefA16 ALA 56 H 0.14 0.10 -0.06 -0.55 8.40 8.03 2nefA16 ALA 56 HA 0.08 -0.07 0.17 -0.75 4.34 3.77 2nefA16 ALA 56 HB3 0.05 0.02 0.10 -0.04 1.41 1.53 2nefA16 TRP 57 H 0.25 0.10 0.05 -0.55 7.97 7.82 2nefA16 TRP 57 HA -0.10 0.11 0.45 -0.75 4.62 4.33 2nefA16 TRP 57 HB2 -0.34 0.04 0.08 -0.04 3.23 2.97 2nefA16 TRP 57 HB3 -0.37 -0.01 0.20 -0.04 3.23 3.00 2nefA16 TRP 57 HD1 -1.29 0.04 0.03 -0.04 7.22 5.96 2nefA16 TRP 57 HE1 -0.71 0.04 -0.02 -0.04 10.20 9.47 2nefA16 TRP 57 HE3 -0.17 -0.01 -0.10 -0.04 7.59 7.27 2nefA16 TRP 57 HZ2 -0.28 -0.06 -0.16 -0.04 7.44 6.90 2nefA16 TRP 57 HZ3 -0.15 -0.03 -0.09 -0.04 7.13 6.83 2nefA16 TRP 57 HH2 -0.23 0.00 -0.18 -0.04 7.19 6.75 2nefA16 LEU 58 H -1.29 0.11 0.08 -0.55 8.37 6.73 2nefA16 LEU 58 HA -1.05 0.19 0.54 -0.75 4.35 3.27 2nefA16 LEU 58 HB2 -2.16 -0.02 0.12 -0.04 1.64 -0.46 2nefA16 LEU 58 HB3 -0.71 -0.03 0.03 -0.04 1.64 0.89 2nefA16 LEU 58 HG -0.50 -0.11 0.19 -0.04 1.64 1.17 2nefA16 LEU 58 HD13 -0.97 0.00 0.05 -0.04 0.93 -0.03 2nefA16 LEU 58 HD23 -0.33 0.02 0.14 -0.04 0.89 0.68 2nefA16 GLU 59 H -0.22 -0.10 -0.63 -0.55 8.60 7.10 2nefA16 GLU 59 HA -0.12 0.04 0.46 -0.75 4.29 3.91 2nefA16 GLU 59 HB2 -0.01 -0.07 0.04 -0.04 2.09 2.01 2nefA16 GLU 59 HB3 -0.00 -0.04 0.11 -0.04 1.99 2.01 2nefA16 GLU 59 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 2nefA16 GLU 59 HG3 -0.02 0.15 -0.12 -0.04 2.34 2.31 2nefA16 ALA 60 H -0.13 0.27 0.15 -0.55 8.40 8.14 2nefA16 ALA 60 HA -0.07 0.15 0.34 -0.75 4.34 4.00 2nefA16 ALA 60 HB3 -0.08 0.02 0.13 -0.04 1.41 1.43 2nefA16 GLN 61 H -0.04 0.12 0.06 -0.55 8.47 8.06 2nefA16 GLN 61 HA -0.01 0.18 0.46 -0.75 4.36 4.24 2nefA16 GLN 61 HB2 -0.02 -0.04 0.16 -0.04 2.15 2.21 2nefA16 GLN 61 HB3 -0.01 0.03 0.16 -0.04 2.02 2.16 2nefA16 GLN 61 HG2 -0.01 0.00 0.04 -0.04 2.40 2.39 2nefA16 GLN 61 HG3 -0.01 0.06 -0.00 -0.04 2.39 2.40 2nefA16 GLN 61 HE21 -0.02 0.01 0.04 -0.04 6.97 6.96 2nefA16 GLN 61 HE22 -0.02 0.01 0.04 -0.04 7.69 7.67 2nefA16 GLU 62 H -0.02 0.64 -0.71 -0.55 8.60 7.96 2nefA16 GLU 62 HA -0.02 0.07 0.46 -0.75 4.29 4.05 2nefA16 GLU 62 HB2 -0.04 -0.01 -0.04 -0.04 2.09 1.96 2nefA16 GLU 62 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.97 2nefA16 GLU 62 HG2 -0.01 -0.14 0.01 -0.04 2.34 2.16 2nefA16 GLU 62 HG3 -0.02 0.03 0.08 -0.04 2.34 2.39 2nefA16 GLU 63 H -0.00 0.11 0.12 -0.55 8.60 8.28 2nefA16 GLU 63 HA 0.01 0.12 0.31 -0.75 4.29 3.98 2nefA16 GLU 63 HB2 0.01 -0.03 0.01 -0.04 2.09 2.03 2nefA16 GLU 63 HB3 0.01 0.01 0.10 -0.04 1.99 2.07 2nefA16 GLU 63 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 2nefA16 GLU 63 HG3 -0.00 -0.05 0.12 -0.04 2.34 2.36 2nefA16 GLU 64 H 0.01 -0.13 -0.84 -0.55 8.60 7.09 2nefA16 GLU 64 HA 0.02 -0.01 0.36 -0.75 4.29 3.91 2nefA16 GLU 64 HB2 0.01 -0.07 -0.00 -0.04 2.09 1.99 2nefA16 GLU 64 HB3 0.02 0.02 -0.05 -0.04 1.99 1.93 2nefA16 GLU 64 HG2 0.03 -0.04 -0.11 -0.04 2.34 2.18 2nefA16 GLU 64 HG3 0.03 0.14 -0.24 -0.04 2.34 2.23 2nefA16 GLU 65 H 0.04 0.07 0.17 -0.55 8.60 8.34 2nefA16 GLU 65 HA 0.08 0.12 0.59 -0.75 4.29 4.32 2nefA16 GLU 65 HB2 0.09 -0.06 0.19 -0.04 2.09 2.27 2nefA16 GLU 65 HB3 0.15 0.03 0.03 -0.04 1.99 2.15 2nefA16 GLU 65 HG2 0.06 -0.04 0.04 -0.04 2.34 2.36 2nefA16 GLU 65 HG3 0.06 0.05 -0.01 -0.04 2.34 2.40 2nefA16 VAL 66 H 0.11 0.23 0.10 -0.55 8.24 8.14 2nefA16 VAL 66 HA -0.09 0.14 0.58 -0.75 4.13 4.01 2nefA16 VAL 66 HB 0.05 0.07 0.07 -0.04 2.12 2.26 2nefA16 VAL 66 HG13 -0.04 -0.01 0.08 -0.04 0.97 0.96 2nefA16 VAL 66 HG23 0.02 0.10 -0.50 -0.04 0.95 0.53 2nefA16 GLY 67 H 0.05 0.15 0.12 -0.55 8.43 8.20 2nefA16 GLY 67 HA2 0.11 0.02 0.37 -0.51 4.01 3.99 2nefA16 GLY 67 HA3 0.19 0.18 0.71 -0.51 4.01 4.59 2nefA16 PHE 68 H -0.05 -0.03 -0.41 -0.55 8.34 7.30 2nefA16 PHE 68 HA 0.03 0.12 0.57 -0.75 4.62 4.60 2nefA16 PHE 68 HB2 0.03 0.02 0.12 -0.04 3.15 3.28 2nefA16 PHE 68 HB3 0.03 0.06 -0.24 -0.04 3.06 2.87 2nefA16 PHE 68 HD2 0.03 0.05 -0.23 -0.04 7.28 7.08 2nefA16 PHE 68 HE2 0.02 0.00 -0.11 -0.04 7.38 7.26 2nefA16 PHE 68 HZ 0.02 -0.02 -0.08 -0.04 7.32 7.20 2nefA16 PRO 69 HA -0.20 -0.03 0.32 -0.51 4.44 4.02 2nefA16 PRO 69 HB2 -0.01 0.16 -0.05 -0.04 2.28 2.34 2nefA16 PRO 69 HB3 0.01 -0.00 0.09 -0.04 2.02 2.07 2nefA16 PRO 69 HG2 -0.10 0.04 0.01 -0.04 2.03 1.93 2nefA16 PRO 69 HG3 -0.04 -0.02 0.06 -0.04 2.03 1.99 2nefA16 PRO 69 HD2 0.01 0.19 -0.03 -0.04 3.68 3.81 2nefA16 PRO 69 HD3 -0.04 -0.13 0.02 -0.04 3.65 3.46 2nefA16 VAL 70 H -0.00 0.01 0.10 -0.55 8.24 7.80 2nefA16 VAL 70 HA 0.04 0.16 0.56 -0.75 4.13 4.13 2nefA16 VAL 70 HB 0.01 -0.12 0.23 -0.04 2.12 2.19 2nefA16 VAL 70 HG13 -0.03 0.00 0.05 -0.04 0.97 0.95 2nefA16 VAL 70 HG23 -0.01 0.05 -0.03 -0.04 0.95 0.93 2nefA16 THR 71 H 0.01 0.06 0.14 -0.55 8.28 7.94 2nefA16 THR 71 HA 0.02 0.17 0.58 -0.75 4.39 4.40 2nefA16 THR 71 HB 0.02 -0.00 0.05 -0.04 4.32 4.34 2nefA16 THR 71 HG23 -0.02 -0.02 0.07 -0.04 1.22 1.21 2nefA16 PRO 72 HA -0.39 0.14 0.44 -0.51 4.44 4.11 2nefA16 PRO 72 HB2 -0.34 0.06 -0.06 -0.04 2.28 1.90 2nefA16 PRO 72 HB3 -1.21 -0.02 -0.04 -0.04 2.02 0.71 2nefA16 PRO 72 HG2 0.07 0.01 0.14 -0.04 2.03 2.21 2nefA16 PRO 72 HG3 -0.00 0.00 0.05 -0.04 2.03 2.04 2nefA16 PRO 72 HD2 -0.05 0.05 0.13 -0.04 3.68 3.77 2nefA16 PRO 72 HD3 -0.18 0.20 0.18 -0.04 3.65 3.80 2nefA16 GLN 73 H -0.18 0.31 0.07 -0.55 8.47 8.12 2nefA16 GLN 73 HA -0.14 0.14 0.82 -0.75 4.36 4.43 2nefA16 GLN 73 HB2 -0.08 0.00 0.14 -0.04 2.15 2.16 2nefA16 GLN 73 HB3 -0.07 -0.03 0.01 -0.04 2.02 1.89 2nefA16 GLN 73 HG2 -0.08 -0.09 -0.72 -0.04 2.40 1.48 2nefA16 GLN 73 HG3 -0.04 -0.05 -0.13 -0.04 2.39 2.13 2nefA16 GLN 73 HE21 -0.04 -0.04 -0.04 -0.04 6.97 6.81 2nefA16 GLN 73 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 2nefA16 VAL 74 H -0.24 0.25 0.01 -0.55 8.24 7.71 2nefA16 VAL 74 HA -0.15 0.15 0.83 -0.75 4.13 4.21 2nefA16 VAL 74 HB -0.24 0.03 0.02 -0.04 2.12 1.90 2nefA16 VAL 74 HG13 -0.21 0.01 -0.18 -0.04 0.97 0.54 2nefA16 VAL 74 HG23 -0.39 0.03 -0.15 -0.04 0.95 0.41 2nefA16 PRO 75 HA -0.10 -0.03 0.32 -0.51 4.44 4.12 2nefA16 PRO 75 HB2 -0.13 0.01 0.11 -0.04 2.28 2.22 2nefA16 PRO 75 HB3 -0.08 0.01 0.04 -0.04 2.02 1.94 2nefA16 PRO 75 HG2 -0.10 0.02 0.09 -0.04 2.03 2.00 2nefA16 PRO 75 HG3 -0.08 0.02 0.08 -0.04 2.03 2.01 2nefA16 PRO 75 HD2 -0.14 0.14 0.20 -0.04 3.68 3.84 2nefA16 PRO 75 HD3 -0.11 0.14 0.17 -0.04 3.65 3.81 2nefA16 LEU 76 H -0.09 0.04 0.21 -0.55 8.37 7.98 2nefA16 LEU 76 HA -0.25 0.15 0.43 -0.75 4.35 3.93 2nefA16 LEU 76 HB2 0.02 -0.09 0.23 -0.04 1.64 1.75 2nefA16 LEU 76 HB3 0.08 -0.03 0.08 -0.04 1.64 1.73 2nefA16 LEU 76 HG -0.07 0.06 0.17 -0.04 1.64 1.76 2nefA16 LEU 76 HD13 0.09 -0.03 0.06 -0.04 0.93 1.01 2nefA16 LEU 76 HD23 -0.07 0.01 0.09 -0.04 0.89 0.88 2nefA16 ARG 77 H -0.40 0.23 0.24 -0.55 8.46 7.97 2nefA16 ARG 77 HA -0.05 0.09 0.54 -0.75 4.34 4.16 2nefA16 ARG 77 HB2 -0.48 -0.03 0.02 -0.04 1.90 1.37 2nefA16 ARG 77 HB3 0.01 -0.02 -0.05 -0.04 1.80 1.70 2nefA16 ARG 77 HG2 -0.08 -0.05 -0.01 -0.04 1.67 1.48 2nefA16 ARG 77 HG3 -0.18 0.24 -0.05 -0.04 1.67 1.63 2nefA16 ARG 77 HD2 -0.07 -0.07 -0.01 -0.04 3.22 3.02 2nefA16 ARG 77 HD3 -0.13 -0.02 0.00 -0.04 3.22 3.03 2nefA16 PRO 78 HA 0.26 0.05 0.46 -0.51 4.44 4.70 2nefA16 PRO 78 HB2 0.10 0.01 -0.04 -0.04 2.28 2.30 2nefA16 PRO 78 HB3 0.14 0.05 0.07 -0.04 2.02 2.24 2nefA16 PRO 78 HG2 0.05 -0.03 0.11 -0.04 2.03 2.12 2nefA16 PRO 78 HG3 0.06 0.04 0.08 -0.04 2.03 2.17 2nefA16 PRO 78 HD2 0.04 0.07 0.18 -0.04 3.68 3.93 2nefA16 PRO 78 HD3 0.05 0.20 0.20 -0.04 3.65 4.05 2nefA16 MET 79 H 0.07 0.14 0.17 -0.55 8.47 8.30 2nefA16 MET 79 HA -0.91 0.01 0.41 -0.75 4.52 3.28 2nefA16 MET 79 HB2 -0.42 0.04 0.13 -0.04 2.15 1.85 2nefA16 MET 79 HB3 -0.10 -0.01 0.11 -0.04 2.03 1.99 2nefA16 MET 79 HG2 -0.56 0.01 -0.27 -0.04 2.63 1.78 2nefA16 MET 79 HG3 -1.14 -0.01 -0.03 -0.04 2.56 1.34 2nefA16 MET 79 HE3 -1.68 -0.00 -0.11 -0.04 2.10 0.26 2nefA16 THR 80 H -0.36 0.13 0.23 -0.55 8.28 7.73 2nefA16 THR 80 HA -0.04 0.22 0.69 -0.75 4.39 4.51 2nefA16 THR 80 HB -0.03 0.02 0.12 -0.04 4.32 4.38 2nefA16 THR 80 HG23 -0.06 0.07 0.04 -0.04 1.22 1.22 2nefA16 TYR 81 H 0.11 0.26 0.18 -0.55 8.29 8.29 2nefA16 TYR 81 HA -0.08 0.13 0.39 -0.75 4.56 4.25 2nefA16 TYR 81 HB2 0.03 0.10 0.14 -0.04 3.06 3.28 2nefA16 TYR 81 HB3 -0.00 -0.02 0.20 -0.04 2.98 3.11 2nefA16 TYR 81 HD2 0.01 0.05 -0.01 -0.04 7.15 7.16 2nefA16 TYR 81 HE2 -0.19 -0.01 -0.13 -0.04 6.85 6.49 2nefA16 LYS 82 H -0.08 0.10 -0.21 -0.55 8.42 7.67 2nefA16 LYS 82 HA -0.62 0.09 0.40 -0.75 4.32 3.43 2nefA16 LYS 82 HB2 -0.08 0.04 0.09 -0.04 1.87 1.88 2nefA16 LYS 82 HB3 -0.12 0.01 -0.01 -0.04 1.79 1.63 2nefA16 LYS 82 HG2 -0.14 -0.01 -0.06 -0.04 1.46 1.21 2nefA16 LYS 82 HG3 -0.18 0.01 0.08 -0.04 1.46 1.33 2nefA16 LYS 82 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 2nefA16 LYS 82 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.61 2nefA16 LYS 82 HE2 -0.03 0.00 0.01 -0.04 2.99 2.93 2nefA16 LYS 82 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.98 2nefA16 ALA 83 H -0.25 0.09 -0.57 -0.55 8.40 7.13 2nefA16 ALA 83 HA -0.25 0.03 0.40 -0.75 4.34 3.77 2nefA16 ALA 83 HB3 -0.50 -0.01 0.14 -0.04 1.41 1.01 2nefA16 ALA 84 H -0.36 0.47 -0.23 -0.55 8.40 7.73 2nefA16 ALA 84 HA -0.39 0.02 0.34 -0.75 4.34 3.56 2nefA16 ALA 84 HB3 -0.17 0.02 -0.01 -0.04 1.41 1.20 2nefA16 VAL 85 H -0.39 0.40 -0.08 -0.55 8.24 7.61 2nefA16 VAL 85 HA -0.28 0.09 0.46 -0.75 4.13 3.64 2nefA16 VAL 85 HB -0.40 0.02 0.14 -0.04 2.12 1.84 2nefA16 VAL 85 HG13 -0.35 0.00 0.07 -0.04 0.97 0.64 2nefA16 VAL 85 HG23 -0.64 0.07 0.11 -0.04 0.95 0.44 2nefA16 ASP 86 H -0.27 0.75 -0.09 -0.55 8.40 8.25 2nefA16 ASP 86 HA -0.16 0.00 0.42 -0.75 4.63 4.15 2nefA16 ASP 86 HB2 -0.14 0.05 0.18 -0.04 2.71 2.76 2nefA16 ASP 86 HB3 -0.04 -0.03 0.02 -0.04 2.70 2.60 2nefA16 LEU 87 H -0.13 0.77 -0.13 -0.55 8.37 8.33 2nefA16 LEU 87 HA 0.11 -0.04 0.42 -0.75 4.35 4.09 2nefA16 LEU 87 HB2 -0.18 0.05 0.14 -0.04 1.64 1.61 2nefA16 LEU 87 HB3 -0.03 0.07 0.15 -0.04 1.64 1.79 2nefA16 LEU 87 HG 0.28 -0.07 -0.13 -0.04 1.64 1.68 2nefA16 LEU 87 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 2nefA16 LEU 87 HD23 -0.33 -0.01 -0.05 -0.04 0.89 0.46 2nefA16 SER 88 H 0.10 0.74 -0.25 -0.55 8.46 8.50 2nefA16 SER 88 HA 0.37 -0.06 0.34 -0.75 4.49 4.39 2nefA16 SER 88 HB2 -0.18 -0.17 0.07 -0.04 3.95 3.63 2nefA16 SER 88 HB3 0.03 0.20 0.21 -0.04 3.93 4.33 2nefA16 HIS 89 H -0.17 0.54 -0.12 -0.55 8.41 8.11 2nefA16 HIS 89 HA 0.14 -0.01 0.52 -0.75 4.63 4.53 2nefA16 HIS 89 HB2 0.11 0.11 0.10 -0.04 3.26 3.54 2nefA16 HIS 89 HB3 0.07 -0.05 0.10 -0.04 3.20 3.28 2nefA16 HIS 89 HD2 0.06 -0.02 0.01 -0.04 6.97 6.98 2nefA16 HIS 89 HE1 -0.03 -0.08 0.08 -0.04 7.75 7.67 2nefA16 PHE 90 H 0.31 0.47 -0.24 -0.55 8.34 8.33 2nefA16 PHE 90 HA 0.11 0.01 0.44 -0.75 4.62 4.43 2nefA16 PHE 90 HB2 0.09 0.07 0.12 -0.04 3.15 3.39 2nefA16 PHE 90 HB3 0.15 0.06 0.24 -0.04 3.06 3.47 2nefA16 PHE 90 HD2 0.16 0.01 -0.13 -0.04 7.28 7.27 2nefA16 PHE 90 HE2 0.24 0.01 -0.05 -0.04 7.38 7.53 2nefA16 PHE 90 HZ 0.18 0.02 -0.04 -0.04 7.32 7.44 2nefA16 LEU 91 H 0.45 0.61 -0.02 -0.55 8.37 8.87 2nefA16 LEU 91 HA 0.24 -0.01 0.41 -0.75 4.35 4.23 2nefA16 LEU 91 HB2 0.36 0.18 0.10 -0.04 1.64 2.23 2nefA16 LEU 91 HB3 0.17 -0.13 0.02 -0.04 1.64 1.65 2nefA16 LEU 91 HG 0.46 0.00 0.03 -0.04 1.64 2.09 2nefA16 LEU 91 HD13 0.26 0.01 -0.05 -0.04 0.93 1.10 2nefA16 LEU 91 HD23 -0.14 -0.00 -0.01 -0.04 0.89 0.70 2nefA16 LYS 92 H 0.15 0.31 -0.58 -0.55 8.42 7.74 2nefA16 LYS 92 HA -0.13 -0.13 0.45 -0.75 4.32 3.76 2nefA16 LYS 92 HB2 -0.53 -0.01 0.15 -0.04 1.87 1.45 2nefA16 LYS 92 HB3 -0.13 0.20 0.23 -0.04 1.79 2.05 2nefA16 LYS 92 HG2 -0.69 -0.06 0.01 -0.04 1.46 0.69 2nefA16 LYS 92 HG3 -0.29 0.06 -0.23 -0.04 1.46 0.95 2nefA16 LYS 92 HD2 -0.31 0.04 0.16 -0.04 1.69 1.54 2nefA16 LYS 92 HD3 -0.94 -0.09 0.09 -0.04 1.68 0.70 2nefA16 LYS 92 HE2 -0.30 0.04 0.00 -0.04 2.99 2.70 2nefA16 LYS 92 HE3 -0.32 -0.01 0.03 -0.04 2.99 2.65 2nefA16 GLU 93 H -0.09 0.44 -0.11 -0.55 8.60 8.30 2nefA16 GLU 93 HA -0.11 0.07 0.50 -0.75 4.29 3.99 2nefA16 GLU 93 HB2 -0.20 -0.06 0.26 -0.04 2.09 2.04 2nefA16 GLU 93 HB3 -0.12 -0.01 0.05 -0.04 1.99 1.87 2nefA16 GLU 93 HG2 -0.08 0.10 0.13 -0.04 2.34 2.45 2nefA16 GLU 93 HG3 -0.07 -0.03 0.06 -0.04 2.34 2.26 2nefA16 LYS 94 H -0.26 0.22 0.11 -0.55 8.42 7.94 2nefA16 LYS 94 HA -0.10 0.10 0.49 -0.75 4.32 4.06 2nefA16 LYS 94 HB2 -0.32 0.00 0.08 -0.04 1.87 1.58 2nefA16 LYS 94 HB3 -0.04 -0.01 0.01 -0.04 1.79 1.70 2nefA16 LYS 94 HG2 -0.08 0.01 0.02 -0.04 1.46 1.37 2nefA16 LYS 94 HG3 -0.18 -0.05 -0.00 -0.04 1.46 1.19 2nefA16 LYS 94 HD2 -0.40 -0.00 0.02 -0.04 1.69 1.27 2nefA16 LYS 94 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.60 2nefA16 LYS 94 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.93 2nefA16 LYS 94 HE3 -0.07 -0.01 -0.00 -0.04 2.99 2.87 2nefA16 GLY 95 H -0.02 0.07 -0.19 -0.55 8.43 7.74 2nefA16 GLY 95 HA2 0.26 -0.01 0.49 -0.51 4.01 4.24 2nefA16 GLY 95 HA3 0.22 -0.16 0.41 -0.51 4.01 3.98 2nefA16 GLY 96 H 0.06 0.87 0.22 -0.55 8.43 9.04 2nefA16 GLY 96 HA2 -0.00 0.01 0.36 -0.51 4.01 3.87 2nefA16 GLY 96 HA3 -0.03 0.16 0.54 -0.51 4.01 4.18 2nefA16 LEU 97 H 0.16 0.05 -0.02 -0.55 8.37 8.02 2nefA16 LEU 97 HA 0.22 0.17 0.49 -0.75 4.35 4.47 2nefA16 LEU 97 HB2 -0.12 0.00 -0.03 -0.04 1.64 1.46 2nefA16 LEU 97 HB3 -0.09 -0.05 -0.03 -0.04 1.64 1.43 2nefA16 LEU 97 HG -0.27 -0.02 -0.03 -0.04 1.64 1.28 2nefA16 LEU 97 HD13 -0.78 0.01 -0.03 -0.04 0.93 0.09 2nefA16 LEU 97 HD23 -1.95 -0.01 -0.10 -0.04 0.89 -1.22 2nefA16 GLU 98 H 0.19 -0.03 -0.12 -0.55 8.60 8.10 2nefA16 GLU 98 HA 0.37 0.07 0.40 -0.75 4.29 4.38 2nefA16 GLU 98 HB2 0.11 -0.06 0.15 -0.04 2.09 2.25 2nefA16 GLU 98 HB3 0.05 0.07 0.02 -0.04 1.99 2.10 2nefA16 GLU 98 HG2 0.11 0.10 -0.15 -0.04 2.34 2.36 2nefA16 GLU 98 HG3 0.19 -0.26 0.25 -0.04 2.34 2.48 2nefA16 GLY 99 H 0.22 0.50 0.36 -0.55 8.43 8.96 2nefA16 GLY 99 HA2 0.12 -0.02 0.28 -0.51 4.01 3.87 2nefA16 GLY 99 HA3 0.10 0.02 0.33 -0.51 4.01 3.95 2nefA16 LEU 100 H 0.29 0.39 -0.91 -0.55 8.37 7.60 2nefA16 LEU 100 HA 0.16 0.04 0.56 -0.75 4.35 4.35 2nefA16 LEU 100 HB2 0.25 0.22 0.11 -0.04 1.64 2.17 2nefA16 LEU 100 HB3 0.54 -0.16 0.13 -0.04 1.64 2.11 2nefA16 LEU 100 HG 0.24 -0.03 -0.11 -0.04 1.64 1.69 2nefA16 LEU 100 HD13 0.06 0.02 0.03 -0.04 0.93 1.01 2nefA16 LEU 100 HD23 0.27 -0.02 -0.03 -0.04 0.89 1.08 2nefA16 ILE 101 H 0.11 0.18 0.18 -0.55 8.25 8.17 2nefA16 ILE 101 HA 0.05 0.02 0.30 -0.75 4.18 3.79 2nefA16 ILE 101 HB 0.05 -0.03 0.15 -0.04 1.89 2.02 2nefA16 ILE 101 HG12 0.05 0.07 -0.04 -0.04 1.49 1.53 2nefA16 ILE 101 HG13 0.03 -0.01 -0.02 -0.04 1.21 1.16 2nefA16 ILE 101 HG23 0.02 0.00 -0.26 -0.04 0.93 0.65 2nefA16 ILE 101 HD13 0.00 -0.00 -0.33 -0.04 0.88 0.51 2nefA16 HIS 102 H -0.08 0.42 0.64 -0.55 8.41 8.84 2nefA16 HIS 102 HA 0.01 -0.13 0.42 -0.75 4.63 4.18 2nefA16 HIS 102 HB2 -1.96 -0.05 0.03 -0.04 3.26 1.24 2nefA16 HIS 102 HB3 -0.69 0.14 0.13 -0.04 3.20 2.74 2nefA16 HIS 102 HD2 -0.31 -0.01 -0.14 -0.04 6.97 6.47 2nefA16 HIS 102 HE1 -0.09 0.06 -0.07 -0.04 7.75 7.62 2nefA16 SER 103 H -0.12 0.07 0.27 -0.55 8.46 8.13 2nefA16 SER 103 HA -0.02 0.16 0.46 -0.75 4.49 4.34 2nefA16 SER 103 HB2 -0.07 -0.26 0.31 -0.04 3.95 3.89 2nefA16 SER 103 HB3 -0.03 0.07 0.20 -0.04 3.93 4.13 2nefA16 GLN 104 H -0.10 0.06 0.16 -0.55 8.47 8.05 2nefA16 GLN 104 HA 0.02 0.24 0.67 -0.75 4.36 4.54 2nefA16 GLN 104 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.14 2nefA16 GLN 104 HB3 0.02 0.04 0.18 -0.04 2.02 2.22 2nefA16 GLN 104 HG2 0.04 0.27 -0.21 -0.04 2.40 2.46 2nefA16 GLN 104 HG3 0.00 -0.11 -0.40 -0.04 2.39 1.83 2nefA16 GLN 104 HE21 0.03 0.03 0.00 -0.04 6.97 6.99 2nefA16 GLN 104 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.64 2nefA16 ARG 105 H -0.18 -0.21 0.16 -0.55 8.46 7.67 2nefA16 ARG 105 HA 0.01 0.20 0.65 -0.75 4.34 4.45 2nefA16 ARG 105 HB2 0.00 0.16 -0.17 -0.04 1.90 1.84 2nefA16 ARG 105 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.75 2nefA16 ARG 105 HG2 0.04 -0.09 -0.01 -0.04 1.67 1.56 2nefA16 ARG 105 HG3 0.03 0.05 0.13 -0.04 1.67 1.84 2nefA16 ARG 105 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 2nefA16 ARG 105 HD3 0.03 0.02 -0.03 -0.04 3.22 3.20 2nefA16 ARG 106 H -0.11 -0.12 0.19 -0.55 8.46 7.87 2nefA16 ARG 106 HA 0.12 0.13 0.39 -0.75 4.34 4.23 2nefA16 ARG 106 HB2 0.13 -0.04 0.07 -0.04 1.90 2.01 2nefA16 ARG 106 HB3 0.36 0.11 0.05 -0.04 1.80 2.27 2nefA16 ARG 106 HG2 0.02 -0.18 0.18 -0.04 1.67 1.65 2nefA16 ARG 106 HG3 0.15 0.16 0.10 -0.04 1.67 2.03 2nefA16 ARG 106 HD2 0.21 0.03 0.06 -0.04 3.22 3.47 2nefA16 ARG 106 HD3 0.10 -0.03 0.01 -0.04 3.22 3.26 2nefA16 GLN 107 H 0.02 -0.01 -0.59 -0.55 8.47 7.35 2nefA16 GLN 107 HA 0.50 0.08 0.34 -0.75 4.36 4.53 2nefA16 GLN 107 HB2 0.27 0.07 -0.07 -0.04 2.15 2.37 2nefA16 GLN 107 HB3 0.53 0.05 -0.04 -0.04 2.02 2.52 2nefA16 GLN 107 HG2 0.11 -0.22 -0.21 -0.04 2.40 2.04 2nefA16 GLN 107 HG3 0.13 0.07 -0.12 -0.04 2.39 2.43 2nefA16 GLN 107 HE21 0.13 0.08 -0.08 -0.04 6.97 7.06 2nefA16 GLN 107 HE22 0.10 0.02 -0.26 -0.04 7.69 7.51 2nefA16 ASP 108 H 0.10 0.17 -0.22 -0.55 8.40 7.91 2nefA16 ASP 108 HA 0.06 0.05 0.35 -0.75 4.63 4.35 2nefA16 ASP 108 HB2 0.06 0.12 0.16 -0.04 2.71 3.01 2nefA16 ASP 108 HB3 0.04 0.01 -0.01 -0.04 2.70 2.71 2nefA16 ILE 109 H 0.08 0.32 -0.19 -0.55 8.25 7.91 2nefA16 ILE 109 HA 0.09 0.01 0.32 -0.75 4.18 3.84 2nefA16 ILE 109 HB 0.10 0.09 0.10 -0.04 1.89 2.14 2nefA16 ILE 109 HG12 0.09 -0.00 -0.01 -0.04 1.49 1.53 2nefA16 ILE 109 HG13 0.09 0.09 0.03 -0.04 1.21 1.38 2nefA16 ILE 109 HG23 0.19 0.01 -0.10 -0.04 0.93 0.99 2nefA16 ILE 109 HD13 0.14 0.02 -0.03 -0.04 0.88 0.97 2nefA16 LEU 110 H 0.00 0.50 -0.23 -0.55 8.37 8.10 2nefA16 LEU 110 HA -0.31 -0.03 0.32 -0.75 4.35 3.58 2nefA16 LEU 110 HB2 -0.26 0.06 0.12 -0.04 1.64 1.52 2nefA16 LEU 110 HB3 0.02 0.04 0.19 -0.04 1.64 1.85 2nefA16 LEU 110 HG -0.04 -0.02 -0.18 -0.04 1.64 1.35 2nefA16 LEU 110 HD13 -0.68 -0.01 -0.04 -0.04 0.93 0.17 2nefA16 LEU 110 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 2nefA16 ASP 111 H 0.06 0.40 -0.00 -0.55 8.40 8.31 2nefA16 ASP 111 HA 0.14 -0.03 0.34 -0.75 4.63 4.32 2nefA16 ASP 111 HB2 0.03 0.07 0.10 -0.04 2.71 2.87 2nefA16 ASP 111 HB3 0.02 -0.01 0.05 -0.04 2.70 2.72 2nefA16 LEU 112 H 0.08 0.70 -0.30 -0.55 8.37 8.30 2nefA16 LEU 112 HA 0.12 0.00 0.46 -0.75 4.35 4.18 2nefA16 LEU 112 HB2 0.05 0.10 0.05 -0.04 1.64 1.79 2nefA16 LEU 112 HB3 0.07 -0.04 0.13 -0.04 1.64 1.76 2nefA16 LEU 112 HG 0.06 -0.01 0.02 -0.04 1.64 1.67 2nefA16 LEU 112 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 2nefA16 LEU 112 HD23 -0.18 -0.03 -0.16 -0.04 0.89 0.48 2nefA16 TRP 113 H 0.21 1.10 0.21 -0.55 7.97 8.94 2nefA16 TRP 113 HA -0.01 -0.05 0.36 -0.75 4.62 4.16 2nefA16 TRP 113 HB2 -0.05 -0.08 0.10 -0.04 3.23 3.16 2nefA16 TRP 113 HB3 -0.27 0.11 0.14 -0.04 3.23 3.18 2nefA16 TRP 113 HD1 0.13 -0.04 0.04 -0.04 7.22 7.30 2nefA16 TRP 113 HE1 0.21 0.01 -0.01 -0.04 10.20 10.36 2nefA16 TRP 113 HE3 -0.29 0.08 -0.13 -0.04 7.59 7.21 2nefA16 TRP 113 HZ2 0.23 0.02 -0.05 -0.04 7.44 7.59 2nefA16 TRP 113 HZ3 -0.07 -0.02 -0.06 -0.04 7.13 6.94 2nefA16 TRP 113 HH2 0.21 -0.00 -0.07 -0.04 7.19 7.29 2nefA16 ILE 114 H 0.21 0.71 -0.28 -0.55 8.25 8.34 2nefA16 ILE 114 HA -0.48 -0.08 0.41 -0.75 4.18 3.28 2nefA16 ILE 114 HB 0.14 0.23 0.10 -0.04 1.89 2.32 2nefA16 ILE 114 HG12 0.23 -0.08 0.00 -0.04 1.49 1.60 2nefA16 ILE 114 HG13 0.30 0.20 0.01 -0.04 1.21 1.67 2nefA16 ILE 114 HG23 0.00 -0.04 -0.02 -0.04 0.93 0.84 2nefA16 ILE 114 HD13 0.18 -0.03 -0.12 -0.04 0.88 0.87 2nefA16 TYR 115 H 0.15 0.50 -0.26 -0.55 8.29 8.14 2nefA16 TYR 115 HA -0.09 -0.10 0.41 -0.75 4.56 4.02 2nefA16 TYR 115 HB2 0.06 0.12 0.21 -0.04 3.06 3.41 2nefA16 TYR 115 HB3 0.18 -0.04 0.18 -0.04 2.98 3.25 2nefA16 TYR 115 HD2 -0.03 0.05 -0.13 -0.04 7.15 7.00 2nefA16 TYR 115 HE2 -0.02 0.00 -0.08 -0.04 6.85 6.71 2nefA16 HIS 116 H 0.34 0.44 0.01 -0.55 8.41 8.65 2nefA16 HIS 116 HA -0.14 -0.02 0.27 -0.75 4.63 3.99 2nefA16 HIS 116 HB2 -0.10 0.01 0.02 -0.04 3.26 3.15 2nefA16 HIS 116 HB3 -0.10 -0.04 -0.05 -0.04 3.20 2.97 2nefA16 HIS 116 HD2 -0.01 -0.03 -0.17 -0.04 6.97 6.72 2nefA16 HIS 116 HE1 0.10 -0.03 -0.02 -0.04 7.75 7.75 2nefA16 THR 117 H -0.39 0.26 -0.70 -0.55 8.28 6.91 2nefA16 THR 117 HA -0.32 0.09 0.70 -0.75 4.39 4.11 2nefA16 THR 117 HB -0.68 -0.07 -0.01 -0.04 4.32 3.52 2nefA16 THR 117 HG23 -0.87 -0.01 -0.05 -0.04 1.22 0.25 2nefA16 GLN 118 H -0.49 0.25 0.18 -0.55 8.47 7.86 2nefA16 GLN 118 HA -0.36 0.05 0.58 -0.75 4.36 3.88 2nefA16 GLN 118 HB2 -0.22 -0.09 0.30 -0.04 2.15 2.10 2nefA16 GLN 118 HB3 -0.25 -0.06 0.08 -0.04 2.02 1.75 2nefA16 GLN 118 HG2 -0.34 0.01 -0.00 -0.04 2.40 2.03 2nefA16 GLN 118 HG3 -0.42 0.01 0.16 -0.04 2.39 2.10 2nefA16 GLN 118 HE21 0.04 0.01 0.04 -0.04 6.97 7.02 2nefA16 GLN 118 HE22 -0.14 -0.04 -0.01 -0.04 7.69 7.47 2nefA16 GLY 119 H -0.34 0.27 0.24 -0.55 8.43 8.05 2nefA16 GLY 119 HA2 -0.77 0.08 0.30 -0.51 4.01 3.11 2nefA16 GLY 119 HA3 -0.57 0.18 0.76 -0.51 4.01 3.88 2nefA16 TYR 120 H -0.30 -0.05 0.04 -0.55 8.29 7.44 2nefA16 TYR 120 HA -0.62 0.13 0.55 -0.75 4.56 3.87 2nefA16 TYR 120 HB2 -0.24 -0.05 0.08 -0.04 3.06 2.81 2nefA16 TYR 120 HB3 -0.35 0.02 0.01 -0.04 2.98 2.62 2nefA16 TYR 120 HD2 -0.43 0.02 -0.00 -0.04 7.15 6.69 2nefA16 TYR 120 HE2 -0.24 -0.00 -0.51 -0.04 6.85 6.06 2nefA16 PHE 121 H -1.41 0.10 0.21 -0.55 8.34 6.69 2nefA16 PHE 121 HA 0.28 0.17 0.43 -0.75 4.62 4.75 2nefA16 PHE 121 HB2 0.12 -0.04 0.01 -0.04 3.15 3.20 2nefA16 PHE 121 HB3 0.15 0.08 0.11 -0.04 3.06 3.36 2nefA16 PHE 121 HD2 0.15 -0.07 0.04 -0.04 7.28 7.36 2nefA16 PHE 121 HE2 0.08 0.02 0.01 -0.04 7.38 7.46 2nefA16 PHE 121 HZ 0.08 -0.04 0.05 -0.04 7.32 7.37 2nefA16 PRO 122 HA -0.07 0.05 0.49 -0.51 4.44 4.40 2nefA16 PRO 122 HB2 -0.19 0.05 0.25 -0.04 2.28 2.35 2nefA16 PRO 122 HB3 -0.05 0.04 0.13 -0.04 2.02 2.10 2nefA16 PRO 122 HG2 -0.02 0.05 0.01 -0.04 2.03 2.03 2nefA16 PRO 122 HG3 -0.04 0.05 0.07 -0.04 2.03 2.07 2nefA16 PRO 122 HD2 0.18 0.09 0.13 -0.04 3.68 4.04 2nefA16 PRO 122 HD3 0.14 0.21 0.19 -0.04 3.65 4.14 2nefA16 ASP 123 H 0.47 0.38 -0.65 -0.55 8.40 8.05 2nefA16 ASP 123 HA -0.02 0.19 0.53 -0.75 4.63 4.59 2nefA16 ASP 123 HB2 -0.00 0.03 0.10 -0.04 2.71 2.80 2nefA16 ASP 123 HB3 -0.02 -0.02 -0.01 -0.04 2.70 2.61 2nefA16 TRP 124 H -0.14 -0.03 -0.44 -0.55 7.97 6.81 2nefA16 TRP 124 HA -0.03 0.21 0.74 -0.75 4.62 4.79 2nefA16 TRP 124 HB2 -0.13 -0.03 -0.03 -0.04 3.23 3.00 2nefA16 TRP 124 HB3 -0.04 0.02 -0.06 -0.04 3.23 3.10 2nefA16 TRP 124 HD1 0.04 0.09 0.12 -0.04 7.22 7.43 2nefA16 TRP 124 HE1 -0.09 0.14 -0.12 -0.04 10.20 10.08 2nefA16 TRP 124 HE3 -0.52 -0.02 -0.28 -0.04 7.59 6.73 2nefA16 TRP 124 HZ2 -0.30 0.04 -0.07 -0.04 7.44 7.07 2nefA16 TRP 124 HZ3 -2.75 -0.02 -0.10 -0.04 7.13 4.21 2nefA16 TRP 124 HH2 -1.01 -0.01 -0.09 -0.04 7.19 6.04 2nefA16 GLN 125 H -1.50 -0.03 -0.14 -0.55 8.47 6.25 2nefA16 GLN 125 HA -1.04 -0.00 0.50 -0.75 4.36 3.07 2nefA16 GLN 125 HB2 -0.72 0.00 0.03 -0.04 2.15 1.42 2nefA16 GLN 125 HB3 -2.24 -0.04 0.07 -0.04 2.02 -0.24 2nefA16 GLN 125 HG2 -0.67 -0.05 0.12 -0.04 2.40 1.75 2nefA16 GLN 125 HG3 -0.71 0.18 0.19 -0.04 2.39 2.01 2nefA16 GLN 125 HE21 -0.22 0.18 0.15 -0.04 6.97 7.04 2nefA16 GLN 125 HE22 -0.12 -0.02 0.05 -0.04 7.69 7.55 2nefA16 ASN 126 H -0.58 0.10 0.08 -0.55 8.53 7.59 2nefA16 ASN 126 HA -0.18 0.14 0.57 -0.75 4.76 4.54 2nefA16 ASN 126 HB2 -0.06 -0.08 0.05 -0.04 2.88 2.75 2nefA16 ASN 126 HB3 -0.05 0.04 0.08 -0.04 2.79 2.81 2nefA16 ASN 126 HD21 -0.05 -0.01 -0.40 -0.04 7.03 6.53 2nefA16 ASN 126 HD22 -0.09 0.08 -0.59 -0.04 7.74 7.10 2nefA16 TYR 127 H -0.23 0.08 0.05 -0.55 8.29 7.63 2nefA16 TYR 127 HA 0.13 -0.11 0.61 -0.75 4.56 4.44 2nefA16 TYR 127 HB2 0.03 0.19 0.02 -0.04 3.06 3.26 2nefA16 TYR 127 HB3 0.08 0.00 -0.01 -0.04 2.98 3.01 2nefA16 TYR 127 HD2 0.13 0.08 -0.04 -0.04 7.15 7.27 2nefA16 TYR 127 HE2 0.40 0.05 -0.03 -0.04 6.85 7.23 2nefA16 THR 128 H 0.26 0.21 0.20 -0.55 8.28 8.39 2nefA16 THR 128 HA 0.14 0.04 0.41 -0.75 4.39 4.22 2nefA16 THR 128 HB 0.16 0.07 0.02 -0.04 4.32 4.53 2nefA16 THR 128 HG23 0.21 -0.01 0.08 -0.04 1.22 1.46 2nefA16 PRO 129 HA 0.02 0.01 0.28 -0.51 4.44 4.24 2nefA16 PRO 129 HB2 0.04 0.02 0.14 -0.04 2.28 2.44 2nefA16 PRO 129 HB3 0.02 0.00 0.15 -0.04 2.02 2.15 2nefA16 PRO 129 HG2 0.06 0.02 0.09 -0.04 2.03 2.16 2nefA16 PRO 129 HG3 0.02 0.02 0.11 -0.04 2.03 2.15 2nefA16 PRO 129 HD2 0.11 0.08 0.18 -0.04 3.68 4.01 2nefA16 PRO 129 HD3 0.06 0.11 0.19 -0.04 3.65 3.97 2nefA16 GLY 130 H 0.02 0.02 0.02 -0.55 8.43 7.94 2nefA16 GLY 130 HA2 -0.03 0.18 0.75 -0.51 4.01 4.40 2nefA16 GLY 130 HA3 -0.01 -0.08 0.33 -0.51 4.01 3.73 2nefA16 PRO 131 HA -0.02 -0.02 0.36 -0.51 4.44 4.25 2nefA16 PRO 131 HB2 0.01 0.00 0.00 -0.04 2.28 2.25 2nefA16 PRO 131 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 2nefA16 PRO 131 HG2 0.00 0.01 0.08 -0.04 2.03 2.09 2nefA16 PRO 131 HG3 -0.00 0.04 0.11 -0.04 2.03 2.13 2nefA16 PRO 131 HD2 0.00 -0.01 0.22 -0.04 3.68 3.85 2nefA16 PRO 131 HD3 -0.01 0.13 0.17 -0.04 3.65 3.90 2nefA16 GLY 132 H -0.01 -0.02 0.16 -0.55 8.43 8.01 2nefA16 GLY 132 HA2 0.00 -0.07 0.37 -0.51 4.01 3.80 2nefA16 GLY 132 HA3 0.02 0.04 0.48 -0.51 4.01 4.05 2nefA16 ILE 133 H 0.02 -0.03 0.13 -0.55 8.25 7.82 2nefA16 ILE 133 HA -0.11 0.04 0.30 -0.75 4.18 3.65 2nefA16 ILE 133 HB -0.11 -0.03 0.01 -0.04 1.89 1.72 2nefA16 ILE 133 HG12 0.04 0.01 0.07 -0.04 1.49 1.57 2nefA16 ILE 133 HG13 -0.00 -0.03 0.14 -0.04 1.21 1.28 2nefA16 ILE 133 HG23 -0.26 0.02 0.16 -0.04 0.93 0.80 2nefA16 ILE 133 HD13 0.13 0.00 0.06 -0.04 0.88 1.03 2nefA16 ARG 134 H -0.39 0.25 0.07 -0.55 8.46 7.84 2nefA16 ARG 134 HA 0.04 0.06 0.50 -0.75 4.34 4.18 2nefA16 ARG 134 HB2 -0.13 0.18 -0.44 -0.04 1.90 1.46 2nefA16 ARG 134 HB3 -0.15 -0.25 0.11 -0.04 1.80 1.47 2nefA16 ARG 134 HG2 -0.05 -0.07 -0.07 -0.04 1.67 1.44 2nefA16 ARG 134 HG3 0.11 -0.21 -0.03 -0.04 1.67 1.50 2nefA16 ARG 134 HD2 -0.04 0.36 -0.14 -0.04 3.22 3.37 2nefA16 ARG 134 HD3 0.02 0.32 -0.67 -0.04 3.22 2.85 2nefA16 TYR 135 H 0.37 0.15 0.12 -0.55 8.29 8.38 2nefA16 TYR 135 HA 0.13 0.16 0.78 -0.75 4.56 4.88 2nefA16 TYR 135 HB2 0.10 0.00 0.02 -0.04 3.06 3.14 2nefA16 TYR 135 HB3 0.10 0.00 0.05 -0.04 2.98 3.09 2nefA16 TYR 135 HD2 0.08 -0.00 -0.00 -0.04 7.15 7.18 2nefA16 TYR 135 HE2 0.06 0.02 -0.07 -0.04 6.85 6.81 2nefA16 PRO 136 HA 0.34 -0.02 0.54 -0.51 4.44 4.79 2nefA16 PRO 136 HB2 0.41 0.04 0.06 -0.04 2.28 2.75 2nefA16 PRO 136 HB3 0.67 0.06 0.16 -0.04 2.02 2.88 2nefA16 PRO 136 HG2 0.26 0.01 0.19 -0.04 2.03 2.45 2nefA16 PRO 136 HG3 0.26 0.14 0.14 -0.04 2.03 2.52 2nefA16 PRO 136 HD2 0.29 -0.03 0.22 -0.04 3.68 4.13 2nefA16 PRO 136 HD3 0.26 0.21 0.23 -0.04 3.65 4.31 2nefA16 LEU 137 H 0.11 0.29 0.21 -0.55 8.37 8.43 2nefA16 LEU 137 HA -0.00 -0.02 0.35 -0.75 4.35 3.92 2nefA16 LEU 137 HB2 0.12 0.05 0.15 -0.04 1.64 1.92 2nefA16 LEU 137 HB3 0.21 -0.05 0.04 -0.04 1.64 1.80 2nefA16 LEU 137 HG 0.15 -0.00 0.18 -0.04 1.64 1.92 2nefA16 LEU 137 HD13 0.18 -0.01 -0.05 -0.04 0.93 1.01 2nefA16 LEU 137 HD23 0.22 -0.03 -0.03 -0.04 0.89 1.01 2nefA16 THR 138 H 0.11 -0.01 -0.19 -0.55 8.28 7.64 2nefA16 THR 138 HA 0.15 0.06 0.45 -0.75 4.39 4.30 2nefA16 THR 138 HB 0.25 -0.02 0.00 -0.04 4.32 4.51 2nefA16 THR 138 HG23 0.16 -0.01 0.10 -0.04 1.22 1.43 2nefA16 PHE 139 H 0.28 0.11 0.18 -0.55 8.34 8.36 2nefA16 PHE 139 HA 0.13 0.19 0.73 -0.75 4.62 4.92 2nefA16 PHE 139 HB2 0.04 0.07 0.04 -0.04 3.15 3.25 2nefA16 PHE 139 HB3 0.04 -0.02 0.09 -0.04 3.06 3.13 2nefA16 PHE 139 HD2 -0.06 -0.02 -0.04 -0.04 7.28 7.12 2nefA16 PHE 139 HE2 -0.03 0.00 -0.22 -0.04 7.38 7.10 2nefA16 PHE 139 HZ -0.07 0.02 -0.39 -0.04 7.32 6.84 2nefA16 GLY 140 H -0.97 0.27 -0.03 -0.55 8.43 7.16 2nefA16 GLY 140 HA2 -0.59 0.05 0.30 -0.51 4.01 3.25 2nefA16 GLY 140 HA3 -0.21 0.15 0.64 -0.51 4.01 4.08 2nefA16 TRP 141 H 0.22 0.24 -0.91 -0.55 7.97 6.97 2nefA16 TRP 141 HA -0.00 0.07 0.38 -0.75 4.62 4.31 2nefA16 TRP 141 HB2 0.19 0.01 -0.08 -0.04 3.23 3.31 2nefA16 TRP 141 HB3 0.21 0.09 0.04 -0.04 3.23 3.52 2nefA16 TRP 141 HD1 0.45 0.04 0.01 -0.04 7.22 7.67 2nefA16 TRP 141 HE1 0.70 0.02 -0.07 -0.04 10.20 10.81 2nefA16 TRP 141 HE3 -0.00 0.05 -0.08 -0.04 7.59 7.52 2nefA16 TRP 141 HZ2 -0.08 -0.00 -0.10 -0.04 7.44 7.21 2nefA16 TRP 141 HZ3 0.07 0.02 -0.23 -0.04 7.13 6.95 2nefA16 TRP 141 HH2 -0.00 0.00 -0.11 -0.04 7.19 7.03 2nefA16 CYS 142 H -0.30 0.28 0.09 -0.55 8.50 8.03 2nefA16 CYS 142 HA -0.25 0.14 0.35 -0.75 4.58 4.07 2nefA16 CYS 142 HB2 -0.54 0.05 -0.38 -0.04 2.97 2.07 2nefA16 CYS 142 HB3 -0.35 0.09 -0.04 -0.04 2.97 2.63 2nefA16 TYR 143 H -0.43 0.48 -0.70 -0.55 8.29 7.09 2nefA16 TYR 143 HA -0.19 0.14 0.75 -0.75 4.56 4.50 2nefA16 TYR 143 HB2 -1.63 -0.04 -0.08 -0.04 3.06 1.26 2nefA16 TYR 143 HB3 0.17 0.02 -0.14 -0.04 2.98 2.99 2nefA16 TYR 143 HD2 -1.44 -0.03 -0.22 -0.04 7.15 5.42 2nefA16 TYR 143 HE2 -0.07 0.02 -0.12 -0.04 6.85 6.63 2nefA16 LYS 144 H 0.09 0.37 0.09 -0.55 8.42 8.42 2nefA16 LYS 144 HA 0.10 0.20 0.98 -0.75 4.32 4.85 2nefA16 LYS 144 HB2 -0.16 0.13 0.06 -0.04 1.87 1.87 2nefA16 LYS 144 HB3 0.05 -0.06 -0.02 -0.04 1.79 1.71 2nefA16 LYS 144 HG2 -0.02 0.13 0.15 -0.04 1.46 1.68 2nefA16 LYS 144 HG3 -0.05 -0.01 0.01 -0.04 1.46 1.37 2nefA16 LYS 144 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 2nefA16 LYS 144 HD3 -0.04 0.00 -0.04 -0.04 1.68 1.56 2nefA16 LYS 144 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.85 2nefA16 LYS 144 HE3 0.07 -0.04 -0.00 -0.04 2.99 2.97 2nefA16 LEU 145 H -0.16 0.33 0.22 -0.55 8.37 8.22 2nefA16 LEU 145 HA -0.25 0.22 0.58 -0.75 4.35 4.14 2nefA16 LEU 145 HB2 -0.29 0.08 -0.00 -0.04 1.64 1.38 2nefA16 LEU 145 HB3 -0.40 -0.04 -0.07 -0.04 1.64 1.09 2nefA16 LEU 145 HG -0.45 -0.01 0.00 -0.04 1.64 1.14 2nefA16 LEU 145 HD13 -0.68 0.02 -0.08 -0.04 0.93 0.15 2nefA16 LEU 145 HD23 -1.14 -0.04 -0.31 -0.04 0.89 -0.64 2nefA16 VAL 146 H -0.14 0.34 0.28 -0.55 8.24 8.16 2nefA16 VAL 146 HA -0.12 0.09 0.64 -0.75 4.13 3.99 2nefA16 VAL 146 HB -0.04 -0.05 -0.01 -0.04 2.12 1.98 2nefA16 VAL 146 HG13 -0.03 0.03 -0.06 -0.04 0.97 0.86 2nefA16 VAL 146 HG23 -0.11 0.02 -0.29 -0.04 0.95 0.53 2nefA16 PRO 147 HA -0.04 0.09 0.59 -0.51 4.44 4.57 2nefA16 PRO 147 HB2 -0.02 0.14 -0.01 -0.04 2.28 2.35 2nefA16 PRO 147 HB3 -0.04 0.05 0.04 -0.04 2.02 2.03 2nefA16 PRO 147 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 2nefA16 PRO 147 HG3 -0.03 -0.00 0.01 -0.04 2.03 1.97 2nefA16 PRO 147 HD2 -0.05 0.06 0.20 -0.04 3.68 3.85 2nefA16 PRO 147 HD3 -0.07 0.15 0.04 -0.04 3.65 3.73 2nefA16 VAL 148 H -0.01 0.13 0.15 -0.55 8.24 7.96 2nefA16 VAL 148 HA -0.00 0.11 0.60 -0.75 4.13 4.08 2nefA16 VAL 148 HB 0.00 0.04 0.04 -0.04 2.12 2.17 2nefA16 VAL 148 HG13 0.01 0.04 0.12 -0.04 0.97 1.09 2nefA16 VAL 148 HG23 0.01 0.00 0.00 -0.04 0.95 0.92 2nefA16 GLU 149 H 0.00 0.06 0.14 -0.55 8.60 8.26 2nefA16 GLU 149 HA 0.00 0.15 0.43 -0.75 4.29 4.12 2nefA16 GLU 149 HB2 0.00 -0.05 0.13 -0.04 2.09 2.14 2nefA16 GLU 149 HB3 0.00 0.02 -0.02 -0.04 1.99 1.95 2nefA16 GLU 149 HG2 0.01 0.06 0.02 -0.04 2.34 2.38 2nefA16 GLU 149 HG3 0.01 -0.02 0.07 -0.04 2.34 2.35 2nefA16 PRO 150 HA 0.00 0.14 0.41 -0.51 4.44 4.48 2nefA16 PRO 150 HB2 0.00 -0.02 0.21 -0.04 2.28 2.44 2nefA16 PRO 150 HB3 -0.00 0.08 0.11 -0.04 2.02 2.17 2nefA16 PRO 150 HG2 0.00 -0.02 0.11 -0.04 2.03 2.07 2nefA16 PRO 150 HG3 0.00 0.05 0.10 -0.04 2.03 2.15 2nefA16 PRO 150 HD2 0.00 0.04 0.13 -0.04 3.68 3.82 2nefA16 PRO 150 HD3 0.00 0.22 0.20 -0.04 3.65 4.03 2nefA16 GLU 151 H 0.00 0.51 -0.10 -0.55 8.60 8.47 2nefA16 GLU 151 HA 0.00 0.03 0.35 -0.75 4.29 3.93 2nefA16 GLU 151 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 2nefA16 GLU 151 HB3 0.00 0.03 0.23 -0.04 1.99 2.20 2nefA16 GLU 151 HG2 0.00 0.03 0.03 -0.04 2.34 2.37 2nefA16 GLU 151 HG3 0.00 -0.21 -0.06 -0.04 2.34 2.04 2nefA16 LYS 152 H 0.00 0.40 0.36 -0.55 8.42 8.63 2nefA16 LYS 152 HA 0.00 0.11 0.55 -0.75 4.32 4.23 2nefA16 LYS 152 HB2 0.00 -0.01 0.19 -0.04 1.87 2.01 2nefA16 LYS 152 HB3 0.00 0.02 0.24 -0.04 1.79 2.01 2nefA16 LYS 152 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 2nefA16 LYS 152 HG3 0.00 0.19 0.03 -0.04 1.46 1.64 2nefA16 LYS 152 HD2 0.00 -0.01 0.07 -0.04 1.69 1.72 2nefA16 LYS 152 HD3 0.00 -0.01 0.06 -0.04 1.68 1.70 2nefA16 LYS 152 HE2 0.00 -0.01 0.02 -0.04 2.99 2.97 2nefA16 LYS 152 HE3 0.00 0.01 0.05 -0.04 2.99 3.01 2nefA16 LEU 153 H 0.00 0.28 -0.83 -0.55 8.37 7.28 2nefA16 LEU 153 HA 0.00 0.12 0.46 -0.75 4.35 4.18 2nefA16 LEU 153 HB2 0.00 -0.04 -0.00 -0.04 1.64 1.56 2nefA16 LEU 153 HB3 0.00 0.03 -0.02 -0.04 1.64 1.61 2nefA16 LEU 153 HG 0.00 0.02 0.15 -0.04 1.64 1.77 2nefA16 LEU 153 HD13 0.00 -0.00 0.01 -0.04 0.93 0.89 2nefA16 LEU 153 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.80 2nefA16 GLU 154 H 0.00 0.04 -0.60 -0.55 8.60 7.50 2nefA16 GLU 154 HA 0.00 0.03 0.50 -0.75 4.29 4.07 2nefA16 GLU 154 HB2 0.00 0.02 0.06 -0.04 2.09 2.13 2nefA16 GLU 154 HB3 0.00 0.02 -0.06 -0.04 1.99 1.91 2nefA16 GLU 154 HG2 0.00 0.00 0.05 -0.04 2.34 2.35 2nefA16 GLU 154 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 2nefA16 GLU 155 H 0.00 0.13 0.15 -0.55 8.60 8.33 2nefA16 GLU 155 HA 0.00 0.09 0.50 -0.75 4.29 4.14 2nefA16 GLU 155 HB2 0.00 -0.03 0.05 -0.04 2.09 2.07 2nefA16 GLU 155 HB3 0.00 0.03 0.08 -0.04 1.99 2.06 2nefA16 GLU 155 HG2 0.00 0.04 0.18 -0.04 2.34 2.53 2nefA16 GLU 155 HG3 0.00 -0.02 0.22 -0.04 2.34 2.50 2nefA16 ALA 156 H 0.00 0.37 0.22 -0.55 8.40 8.44 2nefA16 ALA 156 HA 0.00 0.03 0.65 -0.75 4.34 4.27 2nefA16 ALA 156 HB3 0.00 0.02 -0.12 -0.04 1.41 1.28 2nefA16 ASN 157 H 0.00 0.09 0.05 -0.55 8.53 8.13 2nefA16 ASN 157 HA 0.00 0.14 0.44 -0.75 4.76 4.59 2nefA16 ASN 157 HB2 0.00 0.04 -0.01 -0.04 2.88 2.87 2nefA16 ASN 157 HB3 0.00 -0.07 0.16 -0.04 2.79 2.83 2nefA16 ASN 157 HD21 0.00 0.05 -0.12 -0.04 7.03 6.92 2nefA16 ASN 157 HD22 0.00 0.03 -0.07 -0.04 7.74 7.66 2nefA16 LYS 158 H 0.00 0.13 0.07 -0.55 8.42 8.07 2nefA16 LYS 158 HA 0.00 0.11 0.46 -0.75 4.32 4.14 2nefA16 LYS 158 HB2 0.00 0.00 0.22 -0.04 1.87 2.06 2nefA16 LYS 158 HB3 0.00 0.02 0.14 -0.04 1.79 1.91 2nefA16 LYS 158 HG2 0.00 0.06 0.02 -0.04 1.46 1.49 2nefA16 LYS 158 HG3 0.00 -0.05 0.10 -0.04 1.46 1.47 2nefA16 LYS 158 HD2 0.00 -0.00 0.06 -0.04 1.69 1.70 2nefA16 LYS 158 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 2nefA16 LYS 158 HE2 0.00 0.02 0.01 -0.04 2.99 2.99 2nefA16 LYS 158 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2nefA16 ASP 174 H 0.00 0.66 -0.04 -0.55 8.40 8.48 2nefA16 ASP 174 HA 0.00 0.14 0.61 -0.75 4.63 4.63 2nefA16 ASP 174 HB2 0.00 -0.03 -0.32 -0.04 2.71 2.32 2nefA16 ASP 174 HB3 0.00 -0.00 -0.08 -0.04 2.70 2.58 2nefA16 ASP 175 H 0.00 0.07 -0.07 -0.55 8.40 7.85 2nefA16 ASP 175 HA 0.00 0.13 0.61 -0.75 4.63 4.62 2nefA16 ASP 175 HB2 0.00 0.02 -0.23 -0.04 2.71 2.46 2nefA16 ASP 175 HB3 0.00 0.00 0.11 -0.04 2.70 2.78 2nefA16 PRO 176 HA 0.00 0.02 0.32 -0.51 4.44 4.27 2nefA16 PRO 176 HB2 0.00 0.01 -0.09 -0.04 2.28 2.16 2nefA16 PRO 176 HB3 0.00 0.04 0.03 -0.04 2.02 2.05 2nefA16 PRO 176 HG2 0.00 0.06 -0.01 -0.04 2.03 2.04 2nefA16 PRO 176 HG3 0.00 0.04 -0.00 -0.04 2.03 2.03 2nefA16 PRO 176 HD2 0.00 0.15 0.03 -0.04 3.68 3.82 2nefA16 PRO 176 HD3 0.00 0.06 -0.17 -0.04 3.65 3.50 2nefA16 GLU 177 H 0.00 0.12 0.10 -0.55 8.60 8.27 2nefA16 GLU 177 HA 0.00 0.16 0.56 -0.75 4.29 4.25 2nefA16 GLU 177 HB2 -0.00 -0.01 0.24 -0.04 2.09 2.27 2nefA16 GLU 177 HB3 -0.00 0.03 0.21 -0.04 1.99 2.19 2nefA16 GLU 177 HG2 0.00 -0.01 0.06 -0.04 2.34 2.35 2nefA16 GLU 177 HG3 0.00 0.00 0.08 -0.04 2.34 2.38 2nefA16 ARG 178 H 0.00 0.62 -0.04 -0.55 8.46 8.49 2nefA16 ARG 178 HA 0.00 0.10 0.36 -0.75 4.34 4.05 2nefA16 ARG 178 HB2 0.00 -0.04 0.14 -0.04 1.90 1.96 2nefA16 ARG 178 HB3 0.00 -0.02 -0.02 -0.04 1.80 1.72 2nefA16 ARG 178 HG2 0.00 0.20 0.02 -0.04 1.67 1.85 2nefA16 ARG 178 HG3 0.00 -0.01 -0.13 -0.04 1.67 1.49 2nefA16 ARG 178 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 2nefA16 ARG 178 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.16 2nefA16 GLU 179 H -0.00 0.09 -1.20 -0.55 8.60 6.95 2nefA16 GLU 179 HA 0.00 0.01 0.48 -0.75 4.29 4.03 2nefA16 GLU 179 HB2 -0.00 0.01 0.11 -0.04 2.09 2.16 2nefA16 GLU 179 HB3 -0.00 0.04 -0.01 -0.04 1.99 1.98 2nefA16 GLU 179 HG2 0.00 0.01 -0.07 -0.04 2.34 2.24 2nefA16 GLU 179 HG3 0.00 -0.08 -0.07 -0.04 2.34 2.14 2nefA16 VAL 180 H 0.00 0.10 0.09 -0.55 8.24 7.88 2nefA16 VAL 180 HA -0.01 0.13 0.57 -0.75 4.13 4.06 2nefA16 VAL 180 HB 0.02 0.17 0.16 -0.04 2.12 2.43 2nefA16 VAL 180 HG13 0.05 0.09 0.18 -0.04 0.97 1.25 2nefA16 VAL 180 HG23 0.01 -0.03 -0.04 -0.04 0.95 0.85 2nefA16 LEU 181 H -0.04 0.35 0.19 -0.55 8.37 8.32 2nefA16 LEU 181 HA -0.09 0.18 0.77 -0.75 4.35 4.45 2nefA16 LEU 181 HB2 -0.33 -0.01 -0.02 -0.04 1.64 1.24 2nefA16 LEU 181 HB3 -0.21 -0.09 -0.09 -0.04 1.64 1.21 2nefA16 LEU 181 HG -0.11 -0.10 -0.30 -0.04 1.64 1.10 2nefA16 LEU 181 HD13 -0.20 0.02 -0.13 -0.04 0.93 0.57 2nefA16 LEU 181 HD23 -0.09 0.01 -0.23 -0.04 0.89 0.54 2nefA16 GLU 182 H -0.10 0.41 0.18 -0.55 8.60 8.54 2nefA16 GLU 182 HA -0.04 0.11 0.93 -0.75 4.29 4.53 2nefA16 GLU 182 HB2 0.10 0.00 -0.52 -0.04 2.09 1.63 2nefA16 GLU 182 HB3 0.03 -0.02 -0.26 -0.04 1.99 1.70 2nefA16 GLU 182 HG2 -0.02 0.23 0.14 -0.04 2.34 2.66 2nefA16 GLU 182 HG3 0.04 -0.06 -0.31 -0.04 2.34 1.97 2nefA16 TRP 183 H 0.34 0.50 0.09 -0.55 7.97 8.35 2nefA16 TRP 183 HA 0.08 0.08 0.34 -0.75 4.62 4.36 2nefA16 TRP 183 HB2 0.15 0.24 0.11 -0.04 3.23 3.69 2nefA16 TRP 183 HB3 0.33 -0.11 -0.21 -0.04 3.23 3.21 2nefA16 TRP 183 HD1 0.16 -0.04 -0.27 -0.04 7.22 7.03 2nefA16 TRP 183 HE1 -0.00 0.01 -0.14 -0.04 10.20 10.03 2nefA16 TRP 183 HE3 0.12 0.23 0.04 -0.04 7.59 7.94 2nefA16 TRP 183 HZ2 0.12 -0.01 -0.10 -0.04 7.44 7.41 2nefA16 TRP 183 HZ3 0.10 -0.03 -0.13 -0.04 7.13 7.04 2nefA16 TRP 183 HH2 0.12 -0.15 -0.41 -0.04 7.19 6.71 2nefA16 ARG 184 H 0.16 0.76 0.27 -0.55 8.46 9.09 2nefA16 ARG 184 HA 0.14 0.02 0.84 -0.75 4.34 4.58 2nefA16 ARG 184 HB2 0.02 0.17 0.13 -0.04 1.90 2.18 2nefA16 ARG 184 HB3 0.02 -0.07 0.14 -0.04 1.80 1.86 2nefA16 ARG 184 HG2 0.04 0.00 -0.04 -0.04 1.67 1.63 2nefA16 ARG 184 HG3 0.02 -0.01 -0.03 -0.04 1.67 1.61 2nefA16 ARG 184 HD2 0.06 0.08 -0.17 -0.04 3.22 3.14 2nefA16 ARG 184 HD3 0.08 -0.05 0.05 -0.04 3.22 3.26 2nefA16 PHE 185 H 0.23 0.11 0.14 -0.55 8.34 8.27 2nefA16 PHE 185 HA -0.46 0.20 0.57 -0.75 4.62 4.17 2nefA16 PHE 185 HB2 -0.20 -0.04 0.10 -0.04 3.15 2.97 2nefA16 PHE 185 HB3 -0.08 0.01 0.19 -0.04 3.06 3.13 2nefA16 PHE 185 HD2 -0.53 0.01 -0.16 -0.04 7.28 6.56 2nefA16 PHE 185 HE2 -0.11 0.07 -0.10 -0.04 7.38 7.19 2nefA16 PHE 185 HZ -0.12 0.02 -0.02 -0.04 7.32 7.17 2nefA16 ASP 186 H -0.94 0.52 0.20 -0.55 8.40 7.63 2nefA16 ASP 186 HA -0.14 0.13 0.67 -0.75 4.63 4.54 2nefA16 ASP 186 HB2 -0.09 0.18 -0.32 -0.04 2.71 2.44 2nefA16 ASP 186 HB3 -0.14 -0.04 0.19 -0.04 2.70 2.67 2nefA16 SER 187 H -0.66 0.24 0.06 -0.55 8.46 7.57 2nefA16 SER 187 HA -0.32 0.05 0.36 -0.75 4.49 3.83 2nefA16 SER 187 HB2 0.08 0.04 0.13 -0.04 3.95 4.16 2nefA16 SER 187 HB3 -0.00 0.03 0.13 -0.04 3.93 4.05 2nefA16 ARG 188 H -0.06 -0.01 -1.17 -0.55 8.46 6.67 2nefA16 ARG 188 HA 0.19 0.08 0.38 -0.75 4.34 4.24 2nefA16 ARG 188 HB2 0.04 0.04 0.07 -0.04 1.90 2.01 2nefA16 ARG 188 HB3 0.09 0.03 0.01 -0.04 1.80 1.89 2nefA16 ARG 188 HG2 0.05 0.01 -0.02 -0.04 1.67 1.66 2nefA16 ARG 188 HG3 0.02 -0.05 -0.02 -0.04 1.67 1.58 2nefA16 ARG 188 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 2nefA16 ARG 188 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 2nefA16 LEU 189 H -0.03 0.58 -0.01 -0.55 8.37 8.36 2nefA16 LEU 189 HA 0.18 0.23 0.46 -0.75 4.35 4.47 2nefA16 LEU 189 HB2 0.05 0.02 0.14 -0.04 1.64 1.81 2nefA16 LEU 189 HB3 -0.08 0.00 -0.04 -0.04 1.64 1.48 2nefA16 LEU 189 HG 0.21 0.00 0.19 -0.04 1.64 2.00 2nefA16 LEU 189 HD13 0.16 0.02 0.09 -0.04 0.93 1.16 2nefA16 LEU 189 HD23 -0.06 0.06 -0.35 -0.04 0.89 0.50 2nefA16 ALA 190 H -0.03 0.43 -1.02 -0.55 8.40 7.23 2nefA16 ALA 190 HA -0.51 -0.03 0.46 -0.75 4.34 3.51 2nefA16 ALA 190 HB3 -0.36 -0.02 0.14 -0.04 1.41 1.12 2nefA16 PHE 191 H 0.20 0.46 -0.37 -0.55 8.34 8.07 2nefA16 PHE 191 HA 0.22 0.13 0.75 -0.75 4.62 4.96 2nefA16 PHE 191 HB2 0.10 0.06 0.03 -0.04 3.15 3.30 2nefA16 PHE 191 HB3 0.09 -0.04 0.14 -0.04 3.06 3.21 2nefA16 PHE 191 HD2 0.07 0.02 -0.01 -0.04 7.28 7.32 2nefA16 PHE 191 HE2 0.06 -0.03 -0.03 -0.04 7.38 7.33 2nefA16 PHE 191 HZ 0.06 -0.03 -0.03 -0.04 7.32 7.28 2nefA16 HIS 192 H 0.36 0.14 -0.18 -0.55 8.41 8.18 2nefA16 HIS 192 HA 0.03 0.09 0.60 -0.75 4.63 4.60 2nefA16 HIS 192 HB2 0.14 0.09 -0.25 -0.04 3.26 3.20 2nefA16 HIS 192 HB3 0.15 -0.06 0.01 -0.04 3.20 3.26 2nefA16 HIS 192 HD2 0.06 0.04 0.03 -0.04 6.97 7.06 2nefA16 HIS 192 HE1 0.06 0.02 -0.11 -0.04 7.75 7.67 2nefA16 HIS 193 H -0.58 0.19 0.02 -0.55 8.41 7.50 2nefA16 HIS 193 HA 0.24 0.10 0.56 -0.75 4.63 4.77 2nefA16 HIS 193 HB2 -0.17 -0.06 0.06 -0.04 3.26 3.05 2nefA16 HIS 193 HB3 -0.59 0.05 0.09 -0.04 3.20 2.72 2nefA16 HIS 193 HD2 -0.35 0.05 0.01 -0.04 6.97 6.64 2nefA16 HIS 193 HE1 -0.25 0.05 0.00 -0.04 7.75 7.51 2nefA16 MET 194 H 0.17 0.29 0.30 -0.55 8.47 8.68 2nefA16 MET 194 HA 0.00 0.12 0.42 -0.75 4.52 4.30 2nefA16 MET 194 HB2 0.13 -0.02 0.15 -0.04 2.15 2.37 2nefA16 MET 194 HB3 0.03 0.04 -0.02 -0.04 2.03 2.04 2nefA16 MET 194 HG2 0.29 0.15 0.04 -0.04 2.63 3.06 2nefA16 MET 194 HG3 0.19 -0.00 0.02 -0.04 2.56 2.73 2nefA16 MET 194 HE3 0.15 0.00 -0.06 -0.04 2.10 2.15 2nefA16 ALA 195 H 0.04 0.14 -0.02 -0.55 8.40 8.02 2nefA16 ALA 195 HA -0.17 0.03 0.28 -0.75 4.34 3.73 2nefA16 ALA 195 HB3 -0.01 0.03 -0.05 -0.04 1.41 1.34 2nefA16 ARG 196 H -0.22 -0.00 -0.63 -0.55 8.46 7.06 2nefA16 ARG 196 HA -0.27 0.09 0.37 -0.75 4.34 3.78 2nefA16 ARG 196 HB2 -0.39 -0.04 0.02 -0.04 1.90 1.44 2nefA16 ARG 196 HB3 -1.19 0.07 0.04 -0.04 1.80 0.69 2nefA16 ARG 196 HG2 -0.46 -0.05 -0.05 -0.04 1.67 1.07 2nefA16 ARG 196 HG3 -0.31 0.05 -0.10 -0.04 1.67 1.27 2nefA16 ARG 196 HD2 -0.10 0.06 -0.03 -0.04 3.22 3.11 2nefA16 ARG 196 HD3 -0.19 0.01 -0.01 -0.04 3.22 2.99 2nefA16 GLU 197 H -0.41 0.30 -0.11 -0.55 8.60 7.82 2nefA16 GLU 197 HA -0.20 0.04 0.41 -0.75 4.29 3.79 2nefA16 GLU 197 HB2 -0.22 -0.02 0.10 -0.04 2.09 1.91 2nefA16 GLU 197 HB3 -0.08 -0.00 0.03 -0.04 1.99 1.90 2nefA16 GLU 197 HG2 -0.06 0.05 0.10 -0.04 2.34 2.39 2nefA16 GLU 197 HG3 -0.03 -0.03 0.06 -0.04 2.34 2.29 2nefA16 LEU 198 H -0.25 0.33 -0.61 -0.55 8.37 7.30 2nefA16 LEU 198 HA -0.43 0.01 0.50 -0.75 4.35 3.67 2nefA16 LEU 198 HB2 -0.31 0.05 0.11 -0.04 1.64 1.44 2nefA16 LEU 198 HB3 -0.45 -0.03 -0.01 -0.04 1.64 1.11 2nefA16 LEU 198 HG -0.26 0.00 -0.12 -0.04 1.64 1.22 2nefA16 LEU 198 HD13 -0.74 -0.06 -0.27 -0.04 0.93 -0.18 2nefA16 LEU 198 HD23 -0.28 -0.01 -0.04 -0.04 0.89 0.51 2nefA16 HIS 199 H -0.17 0.26 -0.05 -0.55 8.41 7.91 2nefA16 HIS 199 HA -0.02 0.19 0.63 -0.75 4.63 4.68 2nefA16 HIS 199 HB2 0.02 -0.07 0.14 -0.04 3.26 3.31 2nefA16 HIS 199 HB3 0.01 -0.04 0.05 -0.04 3.20 3.18 2nefA16 HIS 199 HD2 -0.04 -0.05 -0.11 -0.04 6.97 6.72 2nefA16 HIS 199 HE1 -0.01 -0.05 -0.00 -0.04 7.75 7.64 2nefA16 PRO 200 HA 0.24 0.02 0.55 -0.51 4.44 4.74 2nefA16 PRO 200 HB2 0.09 0.13 0.15 -0.04 2.28 2.61 2nefA16 PRO 200 HB3 -0.05 -0.02 0.15 -0.04 2.02 2.06 2nefA16 PRO 200 HG2 0.01 -0.05 0.15 -0.04 2.03 2.09 2nefA16 PRO 200 HG3 -0.07 0.12 0.10 -0.04 2.03 2.15 2nefA16 PRO 200 HD2 0.02 0.03 0.03 -0.04 3.68 3.72 2nefA16 PRO 200 HD3 -0.08 0.31 -0.20 -0.04 3.65 3.64 2nefA16 GLU 201 H 0.27 0.21 0.18 -0.55 8.60 8.71 2nefA16 GLU 201 HA -0.07 0.22 0.79 -0.75 4.29 4.47 2nefA16 GLU 201 HB2 -0.06 0.05 -0.04 -0.04 2.09 1.99 2nefA16 GLU 201 HB3 -0.39 -0.05 0.11 -0.04 1.99 1.62 2nefA16 GLU 201 HG2 -0.36 -0.01 -0.03 -0.04 2.34 1.90 2nefA16 GLU 201 HG3 -0.41 -0.02 -0.09 -0.04 2.34 1.79 2nefA16 TYR 202 H -0.02 0.11 0.11 -0.55 8.29 7.94 2nefA16 TYR 202 HA -0.29 0.12 0.50 -0.75 4.56 4.14 2nefA16 TYR 202 HB2 -0.98 0.02 0.12 -0.04 3.06 2.18 2nefA16 TYR 202 HB3 -0.56 0.02 0.20 -0.04 2.98 2.60 2nefA16 TYR 202 HD2 -0.07 0.01 0.06 -0.04 7.15 7.10 2nefA16 TYR 202 HE2 -0.02 0.01 0.01 -0.04 6.85 6.80 2nefA16 PHE 203 H -0.02 0.22 -1.37 -0.55 8.34 6.61 2nefA16 PHE 203 HA 0.04 0.08 0.65 -0.75 4.62 4.63 2nefA16 PHE 203 HB2 0.01 -0.02 0.02 -0.04 3.15 3.12 2nefA16 PHE 203 HB3 0.02 0.03 -0.02 -0.04 3.06 3.05 2nefA16 PHE 203 HD2 0.06 -0.08 -0.09 -0.04 7.28 7.13 2nefA16 PHE 203 HE2 0.12 -0.01 -0.03 -0.04 7.38 7.42 2nefA16 PHE 203 HZ 0.08 0.01 -0.02 -0.04 7.32 7.35 2nefA16 LYS 204 H 0.03 0.07 -0.05 -0.55 8.42 7.92 2nefA16 LYS 204 HA 0.02 0.12 0.38 -0.75 4.32 4.08 2nefA16 LYS 204 HB2 0.01 0.08 0.12 -0.04 1.87 2.05 2nefA16 LYS 204 HB3 0.00 -0.07 0.19 -0.04 1.79 1.87 2nefA16 LYS 204 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.43 2nefA16 LYS 204 HG3 -0.02 0.04 -0.01 -0.04 1.46 1.42 2nefA16 LYS 204 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.62 2nefA16 LYS 204 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 2nefA16 LYS 204 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 2nefA16 LYS 204 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 2nefA16 ASN 205 H 0.01 0.03 0.12 -0.55 8.53 8.14 2nefA16 ASN 205 HA 0.01 0.09 0.39 -0.75 4.76 4.50 2nefA16 ASN 205 HB2 0.01 -0.01 0.08 -0.04 2.88 2.91 2nefA16 ASN 205 HB3 0.00 -0.05 0.05 -0.04 2.79 2.75 2nefA16 ASN 205 HD21 -0.00 -0.01 0.02 -0.04 7.03 7.00 2nefA16 ASN 205 HD22 -0.00 0.02 0.02 -0.04 7.74 7.74 2nefA16 ALA 206 H 0.00 0.11 0.06 -0.55 8.40 8.02 2nefA16 ALA 206 HA 0.02 0.20 0.34 -0.75 4.34 4.14 2nefA16 ALA 206 HB3 -0.02 0.01 0.06 -0.04 1.41 1.43