============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 9 1.000 -3.327 -6.555 -2.438 -99.200 -91.000 TYR 15 0.840 6.097 -9.392 7.361 -99.200 -91.000 PHE 21 1.000 10.070 -3.805 -5.579 -99.200 -91.000 TYR 26 0.840 12.964 -6.370 -13.068 -99.200 -91.000 HIS 34 0.900 4.878 -21.536 -3.642 -99.200 -91.000 TRP 49 1.040 1.782 -4.173 -2.662 -99.200 -91.000 TRP6 49 1.020 4.102 -4.079 -2.110 -99.200 -91.000 PHE 50 1.000 6.408 -8.109 -5.833 -99.200 -91.000 HIS 53 0.900 8.584 0.075 -2.998 -99.200 -91.000 TYR 55 0.840 6.515 6.583 -11.358 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nk3P1 LYS 100 H 0.01 0.18 -0.01 -0.55 8.42 8.04 1nk3P1 LYS 100 HA 0.01 -0.06 0.20 -0.75 4.32 3.71 1nk3P1 LYS 100 HB2 0.01 -0.03 0.10 -0.04 1.87 1.91 1nk3P1 LYS 100 HB3 0.01 0.02 -0.02 -0.04 1.79 1.76 1nk3P1 LYS 100 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 1nk3P1 LYS 100 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 1nk3P1 LYS 100 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 1nk3P1 LYS 100 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 1nk3P1 LYS 100 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1nk3P1 LYS 100 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 1nk3P1 LYS 101 H 0.01 0.09 0.12 -0.55 8.42 8.09 1nk3P1 LYS 101 HA 0.01 0.10 0.46 -0.75 4.32 4.13 1nk3P1 LYS 101 HB2 0.01 0.04 0.11 -0.04 1.87 1.99 1nk3P1 LYS 101 HB3 0.01 -0.01 0.15 -0.04 1.79 1.91 1nk3P1 LYS 101 HG2 0.02 0.04 0.01 -0.04 1.46 1.49 1nk3P1 LYS 101 HG3 0.02 -0.11 -0.14 -0.04 1.46 1.18 1nk3P1 LYS 101 HD2 0.01 0.00 0.13 -0.04 1.69 1.79 1nk3P1 LYS 101 HD3 0.02 0.04 0.03 -0.04 1.68 1.72 1nk3P1 LYS 101 HE2 0.01 -0.09 -0.09 -0.04 2.99 2.78 1nk3P1 LYS 101 HE3 0.01 0.06 0.01 -0.04 2.99 3.03 1nk3P1 ARG 102 H 0.01 0.15 0.10 -0.55 8.46 8.17 1nk3P1 ARG 102 HA 0.01 0.17 0.51 -0.75 4.34 4.27 1nk3P1 ARG 102 HB2 0.01 -0.04 0.13 -0.04 1.90 1.95 1nk3P1 ARG 102 HB3 0.01 0.04 0.14 -0.04 1.80 1.95 1nk3P1 ARG 102 HG2 0.01 -0.00 -0.04 -0.04 1.67 1.60 1nk3P1 ARG 102 HG3 0.01 -0.01 0.05 -0.04 1.67 1.67 1nk3P1 ARG 102 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1nk3P1 ARG 102 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 1nk3P1 LYS 103 H 0.01 0.25 -0.40 -0.55 8.42 7.73 1nk3P1 LYS 103 HA 0.02 -0.00 0.23 -0.75 4.32 3.82 1nk3P1 LYS 103 HB2 0.01 -0.02 0.01 -0.04 1.87 1.84 1nk3P1 LYS 103 HB3 0.01 0.03 0.02 -0.04 1.79 1.81 1nk3P1 LYS 103 HG2 0.02 0.12 -0.14 -0.04 1.46 1.41 1nk3P1 LYS 103 HG3 0.02 -0.04 -0.01 -0.04 1.46 1.40 1nk3P1 LYS 103 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 1nk3P1 LYS 103 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1nk3P1 LYS 103 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1nk3P1 LYS 103 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 1nk3P1 ARG 104 H 0.02 -0.07 -0.18 -0.55 8.46 7.67 1nk3P1 ARG 104 HA 0.01 0.12 0.48 -0.75 4.34 4.20 1nk3P1 ARG 104 HB2 0.02 -0.04 0.05 -0.04 1.90 1.89 1nk3P1 ARG 104 HB3 0.01 0.03 0.13 -0.04 1.80 1.93 1nk3P1 ARG 104 HG2 0.01 0.05 0.03 -0.04 1.67 1.72 1nk3P1 ARG 104 HG3 0.01 -0.11 -0.03 -0.04 1.67 1.49 1nk3P1 ARG 104 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 1nk3P1 ARG 104 HD3 0.01 -0.03 0.01 -0.04 3.22 3.18 1nk3P1 ARG 105 H 0.00 0.03 0.17 -0.55 8.46 8.11 1nk3P1 ARG 105 HA -0.00 0.10 0.43 -0.75 4.34 4.12 1nk3P1 ARG 105 HB2 -0.01 0.02 0.12 -0.04 1.90 1.99 1nk3P1 ARG 105 HB3 -0.01 -0.04 -0.05 -0.04 1.80 1.66 1nk3P1 ARG 105 HG2 -0.04 -0.32 0.16 -0.04 1.67 1.43 1nk3P1 ARG 105 HG3 -0.03 0.04 0.07 -0.04 1.67 1.71 1nk3P1 ARG 105 HD2 -0.03 -0.04 -0.11 -0.04 3.22 3.00 1nk3P1 ARG 105 HD3 -0.06 0.03 -0.06 -0.04 3.22 3.08 1nk3P1 VAL 106 H -0.02 0.24 0.14 -0.55 8.24 8.05 1nk3P1 VAL 106 HA 0.03 0.10 0.73 -0.75 4.13 4.24 1nk3P1 VAL 106 HB 0.15 0.05 -0.19 -0.04 2.12 2.08 1nk3P1 VAL 106 HG13 0.08 0.01 -0.06 -0.04 0.97 0.97 1nk3P1 VAL 106 HG23 0.09 0.00 -0.04 -0.04 0.95 0.96 1nk3P1 LEU 107 H 0.02 0.13 0.10 -0.55 8.37 8.07 1nk3P1 LEU 107 HA -0.25 0.27 1.06 -0.75 4.35 4.67 1nk3P1 LEU 107 HB2 0.00 -0.01 -0.04 -0.04 1.64 1.55 1nk3P1 LEU 107 HB3 -0.04 0.03 0.10 -0.04 1.64 1.69 1nk3P1 LEU 107 HG -0.02 0.02 -0.06 -0.04 1.64 1.53 1nk3P1 LEU 107 HD13 -0.08 0.03 -0.04 -0.04 0.93 0.80 1nk3P1 LEU 107 HD23 -0.03 0.00 -0.33 -0.04 0.89 0.49 1nk3P1 PHE 108 H -0.08 0.15 0.16 -0.55 8.34 8.01 1nk3P1 PHE 108 HA 0.03 0.22 0.85 -0.75 4.62 4.97 1nk3P1 PHE 108 HB2 0.03 -0.01 0.05 -0.04 3.15 3.18 1nk3P1 PHE 108 HB3 -0.00 -0.05 0.08 -0.04 3.06 3.05 1nk3P1 PHE 108 HD2 0.01 0.05 -0.22 -0.04 7.28 7.09 1nk3P1 PHE 108 HE2 0.18 0.02 -0.08 -0.04 7.38 7.45 1nk3P1 PHE 108 HZ 0.16 0.07 -0.00 -0.04 7.32 7.50 1nk3P1 THR 109 H 0.13 0.13 0.18 -0.55 8.28 8.16 1nk3P1 THR 109 HA 0.07 0.19 0.54 -0.75 4.39 4.43 1nk3P1 THR 109 HB 0.04 0.03 0.22 -0.04 4.32 4.57 1nk3P1 THR 109 HG23 0.05 0.06 0.09 -0.04 1.22 1.37 1nk3P1 LYS 110 H 0.05 0.22 0.18 -0.55 8.42 8.32 1nk3P1 LYS 110 HA 0.08 0.13 0.52 -0.75 4.32 4.29 1nk3P1 LYS 110 HB2 0.03 0.06 0.14 -0.04 1.87 2.06 1nk3P1 LYS 110 HB3 0.02 -0.01 0.02 -0.04 1.79 1.78 1nk3P1 LYS 110 HG2 0.02 -0.02 -0.17 -0.04 1.46 1.25 1nk3P1 LYS 110 HG3 0.05 0.01 0.09 -0.04 1.46 1.56 1nk3P1 LYS 110 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.60 1nk3P1 LYS 110 HD3 -0.02 0.03 -0.02 -0.04 1.68 1.62 1nk3P1 LYS 110 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1nk3P1 LYS 110 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1nk3P1 ALA 111 H 0.04 0.06 -0.24 -0.55 8.40 7.71 1nk3P1 ALA 111 HA 0.10 0.16 0.58 -0.75 4.34 4.43 1nk3P1 ALA 111 HB3 0.04 0.03 0.02 -0.04 1.41 1.47 1nk3P1 GLN 112 H 0.05 0.04 -0.19 -0.55 8.47 7.83 1nk3P1 GLN 112 HA -0.04 0.12 0.51 -0.75 4.36 4.19 1nk3P1 GLN 112 HB2 0.09 0.01 0.16 -0.04 2.15 2.37 1nk3P1 GLN 112 HB3 -0.10 0.04 0.02 -0.04 2.02 1.94 1nk3P1 GLN 112 HG2 -0.03 0.09 0.07 -0.04 2.40 2.49 1nk3P1 GLN 112 HG3 0.02 -0.08 0.12 -0.04 2.39 2.41 1nk3P1 GLN 112 HE21 -0.01 0.21 0.08 -0.04 6.97 7.20 1nk3P1 GLN 112 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 1nk3P1 THR 113 H 0.09 0.52 -0.15 -0.55 8.28 8.19 1nk3P1 THR 113 HA -0.20 -0.00 0.33 -0.75 4.39 3.76 1nk3P1 THR 113 HB 0.10 0.11 0.07 -0.04 4.32 4.57 1nk3P1 THR 113 HG23 0.21 0.01 -0.10 -0.04 1.22 1.29 1nk3P1 TYR 114 H 0.12 0.30 -0.58 -0.55 8.29 7.58 1nk3P1 TYR 114 HA -0.04 0.04 0.51 -0.75 4.56 4.31 1nk3P1 TYR 114 HB2 -0.01 0.07 0.13 -0.04 3.06 3.21 1nk3P1 TYR 114 HB3 -0.03 0.13 0.15 -0.04 2.98 3.19 1nk3P1 TYR 114 HD2 -0.01 0.00 0.01 -0.04 7.15 7.10 1nk3P1 TYR 114 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 1nk3P1 GLU 115 H -0.08 0.49 -0.10 -0.55 8.60 8.36 1nk3P1 GLU 115 HA -0.35 0.06 0.64 -0.75 4.29 3.90 1nk3P1 GLU 115 HB2 -0.14 0.07 0.12 -0.04 2.09 2.10 1nk3P1 GLU 115 HB3 -0.15 -0.06 0.12 -0.04 1.99 1.86 1nk3P1 GLU 115 HG2 -0.05 0.07 0.12 -0.04 2.34 2.44 1nk3P1 GLU 115 HG3 -0.08 -0.04 0.04 -0.04 2.34 2.21 1nk3P1 LEU 116 H -0.32 0.36 -0.10 -0.55 8.37 7.76 1nk3P1 LEU 116 HA -0.12 0.03 0.49 -0.75 4.35 4.00 1nk3P1 LEU 116 HB2 -1.83 0.08 0.02 -0.04 1.64 -0.13 1nk3P1 LEU 116 HB3 -1.07 -0.01 -0.03 -0.04 1.64 0.50 1nk3P1 LEU 116 HG -0.27 -0.02 -0.10 -0.04 1.64 1.21 1nk3P1 LEU 116 HD13 -0.38 0.05 -0.29 -0.04 0.93 0.28 1nk3P1 LEU 116 HD23 -0.17 -0.00 -0.05 -0.04 0.89 0.63 1nk3P1 GLU 117 H -0.41 0.67 -0.04 -0.55 8.60 8.28 1nk3P1 GLU 117 HA 0.08 0.02 0.45 -0.75 4.29 4.08 1nk3P1 GLU 117 HB2 -0.03 0.16 0.14 -0.04 2.09 2.31 1nk3P1 GLU 117 HB3 0.08 -0.01 -0.07 -0.04 1.99 1.94 1nk3P1 GLU 117 HG2 0.30 -0.05 0.05 -0.04 2.34 2.59 1nk3P1 GLU 117 HG3 0.08 0.16 0.00 -0.04 2.34 2.54 1nk3P1 ARG 118 H -0.19 0.28 -0.60 -0.55 8.46 7.39 1nk3P1 ARG 118 HA -0.06 0.05 0.56 -0.75 4.34 4.13 1nk3P1 ARG 118 HB2 -0.22 0.27 0.22 -0.04 1.90 2.12 1nk3P1 ARG 118 HB3 -0.16 -0.06 0.07 -0.04 1.80 1.61 1nk3P1 ARG 118 HG2 -0.77 0.21 0.10 -0.04 1.67 1.17 1nk3P1 ARG 118 HG3 -0.56 -0.15 0.09 -0.04 1.67 1.01 1nk3P1 ARG 118 HD2 -0.22 -0.03 0.00 -0.04 3.22 2.93 1nk3P1 ARG 118 HD3 -0.21 -0.01 0.01 -0.04 3.22 2.97 1nk3P1 ARG 119 H 0.03 0.45 0.02 -0.55 8.46 8.41 1nk3P1 ARG 119 HA 0.08 0.02 0.41 -0.75 4.34 4.10 1nk3P1 ARG 119 HB2 0.37 0.03 0.10 -0.04 1.90 2.36 1nk3P1 ARG 119 HB3 0.18 -0.01 0.02 -0.04 1.80 1.95 1nk3P1 ARG 119 HG2 -0.02 0.04 0.05 -0.04 1.67 1.70 1nk3P1 ARG 119 HG3 -0.05 -0.07 0.01 -0.04 1.67 1.52 1nk3P1 ARG 119 HD2 -0.05 -0.07 -0.04 -0.04 3.22 3.01 1nk3P1 ARG 119 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 1nk3P1 PHE 120 H 0.23 0.52 -0.24 -0.55 8.34 8.30 1nk3P1 PHE 120 HA 0.22 0.41 0.62 -0.75 4.62 5.11 1nk3P1 PHE 120 HB2 -0.36 -0.02 0.03 -0.04 3.15 2.76 1nk3P1 PHE 120 HB3 0.14 0.00 -0.01 -0.04 3.06 3.16 1nk3P1 PHE 120 HD2 -0.12 -0.02 -0.15 -0.04 7.28 6.95 1nk3P1 PHE 120 HE2 -0.05 0.03 -0.03 -0.04 7.38 7.29 1nk3P1 PHE 120 HZ -0.11 -0.04 -0.08 -0.04 7.32 7.05 1nk3P1 ARG 121 H 0.19 0.49 -0.15 -0.55 8.46 8.44 1nk3P1 ARG 121 HA 0.23 0.00 0.35 -0.75 4.34 4.16 1nk3P1 ARG 121 HB2 0.09 0.11 0.20 -0.04 1.90 2.26 1nk3P1 ARG 121 HB3 0.10 -0.10 0.10 -0.04 1.80 1.86 1nk3P1 ARG 121 HG2 0.17 0.21 0.22 -0.04 1.67 2.23 1nk3P1 ARG 121 HG3 0.11 -0.12 0.05 -0.04 1.67 1.67 1nk3P1 ARG 121 HD2 0.29 -0.02 -0.02 -0.04 3.22 3.43 1nk3P1 ARG 121 HD3 0.14 -0.06 0.02 -0.04 3.22 3.28 1nk3P1 GLN 122 H 0.06 0.24 -0.52 -0.55 8.47 7.71 1nk3P1 GLN 122 HA 0.02 0.06 0.60 -0.75 4.36 4.29 1nk3P1 GLN 122 HB2 0.03 0.08 0.02 -0.04 2.15 2.23 1nk3P1 GLN 122 HB3 0.01 -0.09 -0.04 -0.04 2.02 1.86 1nk3P1 GLN 122 HG2 0.01 -0.07 -0.02 -0.04 2.40 2.28 1nk3P1 GLN 122 HG3 0.02 0.01 -0.08 -0.04 2.39 2.30 1nk3P1 GLN 122 HE21 -0.06 -0.02 -0.06 -0.04 6.97 6.79 1nk3P1 GLN 122 HE22 -0.07 -0.08 -0.14 -0.04 7.69 7.37 1nk3P1 GLN 123 H -0.01 0.27 -0.23 -0.55 8.47 7.95 1nk3P1 GLN 123 HA -0.06 -0.02 0.70 -0.75 4.36 4.23 1nk3P1 GLN 123 HB2 0.00 0.08 -0.41 -0.04 2.15 1.78 1nk3P1 GLN 123 HB3 0.04 0.22 0.01 -0.04 2.02 2.25 1nk3P1 GLN 123 HG2 0.02 -0.10 -0.06 -0.04 2.40 2.21 1nk3P1 GLN 123 HG3 0.04 -0.08 -0.33 -0.04 2.39 1.99 1nk3P1 GLN 123 HE21 0.01 -0.12 0.04 -0.04 6.97 6.85 1nk3P1 GLN 123 HE22 0.03 -0.01 0.10 -0.04 7.69 7.77 1nk3P1 ARG 124 H -0.15 0.13 0.11 -0.55 8.46 8.00 1nk3P1 ARG 124 HA -1.14 0.15 0.42 -0.75 4.34 3.02 1nk3P1 ARG 124 HB2 -0.21 0.03 0.10 -0.04 1.90 1.77 1nk3P1 ARG 124 HB3 -0.08 -0.02 -0.03 -0.04 1.80 1.63 1nk3P1 ARG 124 HG2 -0.42 -0.04 0.04 -0.04 1.67 1.21 1nk3P1 ARG 124 HG3 -0.35 0.04 0.06 -0.04 1.67 1.39 1nk3P1 ARG 124 HD2 -0.03 0.03 0.00 -0.04 3.22 3.18 1nk3P1 ARG 124 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 1nk3P1 TYR 125 H 0.06 0.20 -0.20 -0.55 8.29 7.81 1nk3P1 TYR 125 HA 0.10 0.13 0.69 -0.75 4.56 4.73 1nk3P1 TYR 125 HB2 0.01 -0.04 0.05 -0.04 3.06 3.04 1nk3P1 TYR 125 HB3 0.03 0.00 -0.06 -0.04 2.98 2.91 1nk3P1 TYR 125 HD2 0.03 -0.04 -0.06 -0.04 7.15 7.04 1nk3P1 TYR 125 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.81 1nk3P1 LEU 126 H 0.10 0.18 0.06 -0.55 8.37 8.17 1nk3P1 LEU 126 HA -0.01 0.22 1.02 -0.75 4.35 4.82 1nk3P1 LEU 126 HB2 -0.35 -0.02 0.01 -0.04 1.64 1.24 1nk3P1 LEU 126 HB3 -0.18 -0.08 0.01 -0.04 1.64 1.36 1nk3P1 LEU 126 HG -0.17 0.11 -0.28 -0.04 1.64 1.26 1nk3P1 LEU 126 HD13 -0.81 -0.02 -0.10 -0.04 0.93 -0.03 1nk3P1 LEU 126 HD23 -0.07 0.00 -0.05 -0.04 0.89 0.73 1nk3P1 SER 127 H -0.02 0.06 0.14 -0.55 8.46 8.10 1nk3P1 SER 127 HA 0.01 0.24 0.70 -0.75 4.49 4.69 1nk3P1 SER 127 HB2 -0.00 -0.01 0.16 -0.04 3.95 4.05 1nk3P1 SER 127 HB3 0.00 0.11 0.08 -0.04 3.93 4.09 1nk3P1 ALA 128 H -0.00 0.18 0.15 -0.55 8.40 8.18 1nk3P1 ALA 128 HA -0.02 0.09 0.52 -0.75 4.34 4.17 1nk3P1 ALA 128 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1nk3P1 PRO 129 HA -0.03 0.15 0.38 -0.51 4.44 4.43 1nk3P1 PRO 129 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 1nk3P1 PRO 129 HB3 -0.03 0.09 0.02 -0.04 2.02 2.06 1nk3P1 PRO 129 HG2 -0.01 0.09 0.04 -0.04 2.03 2.10 1nk3P1 PRO 129 HG3 -0.02 0.08 -0.03 -0.04 2.03 2.02 1nk3P1 PRO 129 HD2 -0.01 0.05 0.10 -0.04 3.68 3.77 1nk3P1 PRO 129 HD3 -0.01 0.11 0.10 -0.04 3.65 3.81 1nk3P1 GLU 130 H -0.01 0.10 -0.14 -0.55 8.60 7.99 1nk3P1 GLU 130 HA 0.03 0.11 0.40 -0.75 4.29 4.07 1nk3P1 GLU 130 HB2 -0.02 -0.12 0.15 -0.04 2.09 2.06 1nk3P1 GLU 130 HB3 -0.06 0.08 -0.04 -0.04 1.99 1.93 1nk3P1 GLU 130 HG2 -0.03 0.08 -0.00 -0.04 2.34 2.35 1nk3P1 GLU 130 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 1nk3P1 ARG 131 H -0.05 0.40 -0.22 -0.55 8.46 8.03 1nk3P1 ARG 131 HA -0.14 0.04 0.56 -0.75 4.34 4.04 1nk3P1 ARG 131 HB2 -0.19 -0.08 0.05 -0.04 1.90 1.65 1nk3P1 ARG 131 HB3 -0.23 -0.02 0.01 -0.04 1.80 1.52 1nk3P1 ARG 131 HG2 -0.07 0.16 -0.26 -0.04 1.67 1.46 1nk3P1 ARG 131 HG3 -0.05 0.03 0.02 -0.04 1.67 1.62 1nk3P1 ARG 131 HD2 -0.05 -0.06 -0.10 -0.04 3.22 2.97 1nk3P1 ARG 131 HD3 -0.08 -0.05 -0.03 -0.04 3.22 3.02 1nk3P1 GLU 132 H -0.03 0.49 -0.15 -0.55 8.60 8.36 1nk3P1 GLU 132 HA -0.03 0.02 0.55 -0.75 4.29 4.07 1nk3P1 GLU 132 HB2 -0.05 0.08 0.05 -0.04 2.09 2.13 1nk3P1 GLU 132 HB3 -0.03 -0.04 0.16 -0.04 1.99 2.04 1nk3P1 GLU 132 HG2 -0.02 -0.10 0.05 -0.04 2.34 2.22 1nk3P1 GLU 132 HG3 -0.03 0.32 0.13 -0.04 2.34 2.72 1nk3P1 HIS 133 H 0.06 0.33 -0.53 -0.55 8.41 7.73 1nk3P1 HIS 133 HA -0.04 0.11 0.67 -0.75 4.63 4.61 1nk3P1 HIS 133 HB2 -0.05 0.16 0.15 -0.04 3.26 3.49 1nk3P1 HIS 133 HB3 -0.05 0.05 0.05 -0.04 3.20 3.21 1nk3P1 HIS 133 HD2 -0.04 -0.06 0.07 -0.04 6.97 6.90 1nk3P1 HIS 133 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.66 1nk3P1 LEU 134 H -0.01 0.37 0.07 -0.55 8.37 8.25 1nk3P1 LEU 134 HA -0.07 0.07 0.55 -0.75 4.35 4.15 1nk3P1 LEU 134 HB2 -0.10 0.06 0.11 -0.04 1.64 1.67 1nk3P1 LEU 134 HB3 -0.09 -0.01 -0.09 -0.04 1.64 1.41 1nk3P1 LEU 134 HG -0.10 -0.07 -0.01 -0.04 1.64 1.41 1nk3P1 LEU 134 HD13 -0.10 0.01 0.01 -0.04 0.93 0.80 1nk3P1 LEU 134 HD23 -0.07 -0.02 -0.25 -0.04 0.89 0.51 1nk3P1 ALA 135 H -0.04 0.37 -0.26 -0.55 8.40 7.92 1nk3P1 ALA 135 HA -0.09 -0.05 0.22 -0.75 4.34 3.67 1nk3P1 ALA 135 HB3 -0.05 0.03 -0.25 -0.04 1.41 1.11 1nk3P1 SER 136 H 0.02 0.28 -0.43 -0.55 8.46 7.78 1nk3P1 SER 136 HA -0.01 0.11 0.45 -0.75 4.49 4.29 1nk3P1 SER 136 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 1nk3P1 SER 136 HB3 0.06 0.03 0.12 -0.04 3.93 4.10 1nk3P1 LEU 137 H -0.00 0.29 -0.25 -0.55 8.37 7.87 1nk3P1 LEU 137 HA 0.00 0.08 0.53 -0.75 4.35 4.20 1nk3P1 LEU 137 HB2 -0.06 -0.00 0.20 -0.04 1.64 1.74 1nk3P1 LEU 137 HB3 -0.05 -0.04 -0.05 -0.04 1.64 1.47 1nk3P1 LEU 137 HG -0.10 0.18 0.02 -0.04 1.64 1.70 1nk3P1 LEU 137 HD13 -0.14 -0.03 -0.01 -0.04 0.93 0.72 1nk3P1 LEU 137 HD23 -0.09 -0.01 -0.00 -0.04 0.89 0.74 1nk3P1 ILE 138 H -0.05 0.34 0.02 -0.55 8.25 8.01 1nk3P1 ILE 138 HA -0.03 0.13 0.63 -0.75 4.18 4.15 1nk3P1 ILE 138 HB -0.05 -0.09 0.12 -0.04 1.89 1.83 1nk3P1 ILE 138 HG12 -0.12 0.00 0.00 -0.04 1.49 1.33 1nk3P1 ILE 138 HG13 -0.14 -0.11 -0.07 -0.04 1.21 0.85 1nk3P1 ILE 138 HG23 -0.06 0.04 0.02 -0.04 0.93 0.88 1nk3P1 ILE 138 HD13 -0.18 -0.01 -0.03 -0.04 0.88 0.62 1nk3P1 ARG 139 H -0.04 0.26 -0.25 -0.55 8.46 7.87 1nk3P1 ARG 139 HA -0.03 0.14 0.27 -0.75 4.34 3.97 1nk3P1 ARG 139 HB2 -0.02 0.03 -0.40 -0.04 1.90 1.47 1nk3P1 ARG 139 HB3 -0.02 0.24 0.34 -0.04 1.80 2.32 1nk3P1 ARG 139 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.61 1nk3P1 ARG 139 HG3 -0.01 -0.07 0.13 -0.04 1.67 1.68 1nk3P1 ARG 139 HD2 -0.02 0.04 0.02 -0.04 3.22 3.22 1nk3P1 ARG 139 HD3 -0.01 0.06 0.01 -0.04 3.22 3.23 1nk3P1 LEU 140 H -0.10 0.06 0.03 -0.55 8.37 7.81 1nk3P1 LEU 140 HA -0.09 0.17 0.71 -0.75 4.35 4.38 1nk3P1 LEU 140 HB2 -0.25 -0.00 0.01 -0.04 1.64 1.35 1nk3P1 LEU 140 HB3 -0.29 -0.09 0.12 -0.04 1.64 1.33 1nk3P1 LEU 140 HG -0.25 0.01 -0.12 -0.04 1.64 1.24 1nk3P1 LEU 140 HD13 -1.11 -0.02 -0.10 -0.04 0.93 -0.34 1nk3P1 LEU 140 HD23 -0.26 0.00 -0.02 -0.04 0.89 0.57 1nk3P1 THR 141 H -0.06 0.03 0.13 -0.55 8.28 7.83 1nk3P1 THR 141 HA -0.03 0.31 0.68 -0.75 4.39 4.60 1nk3P1 THR 141 HB -0.00 -0.00 0.15 -0.04 4.32 4.42 1nk3P1 THR 141 HG23 -0.01 0.05 -0.02 -0.04 1.22 1.20 1nk3P1 PRO 142 HA -0.03 0.11 0.45 -0.51 4.44 4.47 1nk3P1 PRO 142 HB2 -0.00 0.03 -0.00 -0.04 2.28 2.27 1nk3P1 PRO 142 HB3 -0.02 0.04 0.03 -0.04 2.02 2.04 1nk3P1 PRO 142 HG2 -0.01 0.09 0.09 -0.04 2.03 2.16 1nk3P1 PRO 142 HG3 -0.02 0.11 0.10 -0.04 2.03 2.18 1nk3P1 PRO 142 HD2 -0.01 0.08 0.23 -0.04 3.68 3.94 1nk3P1 PRO 142 HD3 -0.02 0.24 0.19 -0.04 3.65 4.02 1nk3P1 THR 143 H 0.02 0.20 -0.01 -0.55 8.28 7.94 1nk3P1 THR 143 HA 0.05 0.07 0.54 -0.75 4.39 4.31 1nk3P1 THR 143 HB 0.05 0.04 0.01 -0.04 4.32 4.37 1nk3P1 THR 143 HG23 0.06 0.02 0.03 -0.04 1.22 1.28 1nk3P1 GLN 144 H 0.02 0.08 -0.62 -0.55 8.47 7.40 1nk3P1 GLN 144 HA 0.17 0.13 0.49 -0.75 4.36 4.40 1nk3P1 GLN 144 HB2 -0.17 0.01 0.04 -0.04 2.15 1.99 1nk3P1 GLN 144 HB3 0.18 0.04 0.06 -0.04 2.02 2.25 1nk3P1 GLN 144 HG2 0.13 0.05 -0.07 -0.04 2.40 2.48 1nk3P1 GLN 144 HG3 0.05 -0.08 -0.02 -0.04 2.39 2.30 1nk3P1 GLN 144 HE21 0.27 0.03 -0.05 -0.04 6.97 7.18 1nk3P1 GLN 144 HE22 0.18 0.05 -0.04 -0.04 7.69 7.84 1nk3P1 VAL 145 H -0.01 0.30 -0.11 -0.55 8.24 7.87 1nk3P1 VAL 145 HA 0.13 0.04 0.41 -0.75 4.13 3.97 1nk3P1 VAL 145 HB -0.04 0.07 0.16 -0.04 2.12 2.27 1nk3P1 VAL 145 HG13 -0.14 0.00 -0.15 -0.04 0.97 0.64 1nk3P1 VAL 145 HG23 -0.10 -0.01 -0.11 -0.04 0.95 0.69 1nk3P1 LYS 146 H 0.06 0.42 0.06 -0.55 8.42 8.40 1nk3P1 LYS 146 HA 0.14 0.00 0.41 -0.75 4.32 4.12 1nk3P1 LYS 146 HB2 0.04 0.03 0.08 -0.04 1.87 1.98 1nk3P1 LYS 146 HB3 0.09 0.03 0.05 -0.04 1.79 1.91 1nk3P1 LYS 146 HG2 0.07 -0.01 0.06 -0.04 1.46 1.55 1nk3P1 LYS 146 HG3 0.05 -0.00 -0.01 -0.04 1.46 1.46 1nk3P1 LYS 146 HD2 0.14 -0.05 -0.04 -0.04 1.69 1.69 1nk3P1 LYS 146 HD3 0.10 0.02 -0.01 -0.04 1.68 1.75 1nk3P1 LYS 146 HE2 0.07 -0.02 -0.04 -0.04 2.99 2.95 1nk3P1 LYS 146 HE3 0.09 0.03 -0.15 -0.04 2.99 2.92 1nk3P1 ILE 147 H 0.19 0.38 -0.47 -0.55 8.25 7.79 1nk3P1 ILE 147 HA 0.17 -0.01 0.53 -0.75 4.18 4.11 1nk3P1 ILE 147 HB 0.20 0.15 0.11 -0.04 1.89 2.31 1nk3P1 ILE 147 HG12 0.11 0.06 0.04 -0.04 1.49 1.66 1nk3P1 ILE 147 HG13 0.10 -0.01 0.01 -0.04 1.21 1.26 1nk3P1 ILE 147 HG23 0.12 -0.01 -0.11 -0.04 0.93 0.88 1nk3P1 ILE 147 HD13 0.08 -0.01 -0.02 -0.04 0.88 0.88 1nk3P1 TRP 148 H 0.51 0.45 0.05 -0.55 7.97 8.43 1nk3P1 TRP 148 HA 0.07 -0.00 0.48 -0.75 4.62 4.41 1nk3P1 TRP 148 HB2 0.37 0.06 0.18 -0.04 3.23 3.80 1nk3P1 TRP 148 HB3 0.26 0.06 0.07 -0.04 3.23 3.58 1nk3P1 TRP 148 HD1 0.09 -0.01 0.02 -0.04 7.22 7.29 1nk3P1 TRP 148 HE1 0.02 -0.04 0.02 -0.04 10.20 10.16 1nk3P1 TRP 148 HE3 -0.53 0.06 -0.38 -0.04 7.59 6.69 1nk3P1 TRP 148 HZ2 -0.11 0.01 -0.01 -0.04 7.44 7.28 1nk3P1 TRP 148 HZ3 -0.46 0.04 -0.11 -0.04 7.13 6.55 1nk3P1 TRP 148 HH2 -0.33 0.03 -0.04 -0.04 7.19 6.80 1nk3P1 PHE 149 H 0.68 0.38 -0.44 -0.55 8.34 8.40 1nk3P1 PHE 149 HA 0.43 0.03 0.45 -0.75 4.62 4.77 1nk3P1 PHE 149 HB2 0.21 0.04 0.10 -0.04 3.15 3.46 1nk3P1 PHE 149 HB3 0.29 0.02 -0.03 -0.04 3.06 3.30 1nk3P1 PHE 149 HD2 0.27 0.14 -0.15 -0.04 7.28 7.50 1nk3P1 PHE 149 HE2 0.06 0.11 -0.27 -0.04 7.38 7.24 1nk3P1 PHE 149 HZ 0.05 -0.04 -0.04 -0.04 7.32 7.24 1nk3P1 GLN 150 H 0.24 0.44 0.14 -0.55 8.47 8.74 1nk3P1 GLN 150 HA 0.11 -0.01 0.41 -0.75 4.36 4.12 1nk3P1 GLN 150 HB2 0.09 0.10 0.19 -0.04 2.15 2.48 1nk3P1 GLN 150 HB3 0.06 -0.04 0.08 -0.04 2.02 2.08 1nk3P1 GLN 150 HG2 0.13 -0.03 0.09 -0.04 2.40 2.54 1nk3P1 GLN 150 HG3 0.15 0.14 0.07 -0.04 2.39 2.71 1nk3P1 GLN 150 HE21 0.09 0.00 0.02 -0.04 6.97 7.04 1nk3P1 GLN 150 HE22 0.06 -0.01 0.01 -0.04 7.69 7.70 1nk3P1 ASN 151 H -0.01 0.49 -0.23 -0.55 8.53 8.24 1nk3P1 ASN 151 HA -0.08 -0.03 0.39 -0.75 4.76 4.29 1nk3P1 ASN 151 HB2 -0.36 0.06 0.13 -0.04 2.88 2.67 1nk3P1 ASN 151 HB3 -0.29 -0.05 0.02 -0.04 2.79 2.43 1nk3P1 ASN 151 HD21 -0.04 0.03 -0.05 -0.04 7.03 6.93 1nk3P1 ASN 151 HD22 -0.05 -0.03 -0.02 -0.04 7.74 7.60 1nk3P1 HIS 152 H -0.50 0.46 0.03 -0.55 8.41 7.86 1nk3P1 HIS 152 HA -0.56 -0.03 0.42 -0.75 4.63 3.70 1nk3P1 HIS 152 HB2 -1.18 0.03 0.12 -0.04 3.26 2.19 1nk3P1 HIS 152 HB3 -2.37 0.06 0.00 -0.04 3.20 0.85 1nk3P1 HIS 152 HD2 -0.25 0.05 -0.09 -0.04 6.97 6.63 1nk3P1 HIS 152 HE1 -0.17 0.02 -0.05 -0.04 7.75 7.50 1nk3P1 ARG 153 H -0.15 0.44 -0.14 -0.55 8.46 8.06 1nk3P1 ARG 153 HA -0.07 0.04 0.50 -0.75 4.34 4.06 1nk3P1 ARG 153 HB2 0.05 -0.06 0.07 -0.04 1.90 1.92 1nk3P1 ARG 153 HB3 0.23 0.03 0.11 -0.04 1.80 2.13 1nk3P1 ARG 153 HG2 0.10 0.18 0.16 -0.04 1.67 2.07 1nk3P1 ARG 153 HG3 0.06 -0.01 0.13 -0.04 1.67 1.81 1nk3P1 ARG 153 HD2 0.05 -0.06 0.04 -0.04 3.22 3.21 1nk3P1 ARG 153 HD3 -0.07 -0.04 0.04 -0.04 3.22 3.11 1nk3P1 TYR 154 H 0.04 0.45 0.03 -0.55 8.29 8.25 1nk3P1 TYR 154 HA -0.06 0.03 0.52 -0.75 4.56 4.29 1nk3P1 TYR 154 HB2 -0.04 -0.01 0.11 -0.04 3.06 3.08 1nk3P1 TYR 154 HB3 -0.07 0.07 0.09 -0.04 2.98 3.02 1nk3P1 TYR 154 HD2 -0.05 0.01 -0.03 -0.04 7.15 7.05 1nk3P1 TYR 154 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.77 1nk3P1 LYS 155 H -0.16 0.47 -0.15 -0.55 8.42 8.03 1nk3P1 LYS 155 HA -0.28 0.02 0.45 -0.75 4.32 3.76 1nk3P1 LYS 155 HB2 -0.18 0.17 0.17 -0.04 1.87 1.98 1nk3P1 LYS 155 HB3 -0.10 -0.03 -0.16 -0.04 1.79 1.45 1nk3P1 LYS 155 HG2 -0.11 -0.06 0.00 -0.04 1.46 1.26 1nk3P1 LYS 155 HG3 -0.13 0.15 0.00 -0.04 1.46 1.43 1nk3P1 LYS 155 HD2 0.02 0.01 -0.08 -0.04 1.69 1.60 1nk3P1 LYS 155 HD3 -0.13 -0.03 -0.05 -0.04 1.68 1.43 1nk3P1 LYS 155 HE2 -0.25 -0.02 -0.06 -0.04 2.99 2.61 1nk3P1 LYS 155 HE3 -0.50 -0.03 -0.22 -0.04 2.99 2.20 1nk3P1 THR 156 H -0.35 0.42 -0.14 -0.55 8.28 7.66 1nk3P1 THR 156 HA -0.24 0.09 0.63 -0.75 4.39 4.11 1nk3P1 THR 156 HB -0.94 0.03 0.11 -0.04 4.32 3.48 1nk3P1 THR 156 HG23 -0.19 0.03 0.07 -0.04 1.22 1.08 1nk3P1 LYS 157 H -0.20 0.38 0.01 -0.55 8.42 8.06 1nk3P1 LYS 157 HA -0.09 0.09 0.57 -0.75 4.32 4.13 1nk3P1 LYS 157 HB2 -0.12 0.06 0.14 -0.04 1.87 1.92 1nk3P1 LYS 157 HB3 -0.06 -0.02 0.05 -0.04 1.79 1.72 1nk3P1 LYS 157 HG2 -0.10 -0.02 0.19 -0.04 1.46 1.48 1nk3P1 LYS 157 HG3 -0.03 0.04 0.11 -0.04 1.46 1.54 1nk3P1 LYS 157 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.60 1nk3P1 LYS 157 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.63 1nk3P1 LYS 157 HE2 0.02 0.00 0.02 -0.04 2.99 3.00 1nk3P1 LYS 157 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 1nk3P1 ARG 158 H -0.34 0.38 -0.11 -0.55 8.46 7.84 1nk3P1 ARG 158 HA -0.20 0.01 0.48 -0.75 4.34 3.88 1nk3P1 ARG 158 HB2 -0.92 -0.01 0.17 -0.04 1.90 1.09 1nk3P1 ARG 158 HB3 -0.68 0.22 0.23 -0.04 1.80 1.53 1nk3P1 ARG 158 HG2 -0.19 -0.05 0.04 -0.04 1.67 1.43 1nk3P1 ARG 158 HG3 -0.48 -0.02 0.01 -0.04 1.67 1.13 1nk3P1 ARG 158 HD2 -0.32 0.04 -0.05 -0.04 3.22 2.85 1nk3P1 ARG 158 HD3 -0.18 0.02 -0.49 -0.04 3.22 2.53 1nk3P1 ALA 159 H -0.17 0.23 -0.73 -0.55 8.40 7.19 1nk3P1 ALA 159 HA -0.09 0.04 0.39 -0.75 4.34 3.92 1nk3P1 ALA 159 HB3 -0.08 0.05 0.09 -0.04 1.41 1.43 1nk3P1 GLN 160 H -0.08 0.31 -0.24 -0.55 8.47 7.91 1nk3P1 GLN 160 HA -0.04 0.10 0.59 -0.75 4.36 4.26 1nk3P1 GLN 160 HB2 -0.04 0.07 0.08 -0.04 2.15 2.22 1nk3P1 GLN 160 HB3 -0.03 -0.03 0.08 -0.04 2.02 2.00 1nk3P1 GLN 160 HG2 -0.04 -0.04 -0.09 -0.04 2.40 2.19 1nk3P1 GLN 160 HG3 -0.06 0.20 0.12 -0.04 2.39 2.62 1nk3P1 GLN 160 HE21 -0.03 0.03 0.01 -0.04 6.97 6.94 1nk3P1 GLN 160 HE22 -0.01 -0.04 0.00 -0.04 7.69 7.60 1nk3P1 ASN 161 H -0.07 0.25 -0.24 -0.55 8.53 7.92 1nk3P1 ASN 161 HA -0.03 0.05 0.52 -0.75 4.76 4.55 1nk3P1 ASN 161 HB2 -0.06 -0.00 0.12 -0.04 2.88 2.90 1nk3P1 ASN 161 HB3 -0.04 0.02 -0.11 -0.04 2.79 2.62 1nk3P1 ASN 161 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.97 1nk3P1 ASN 161 HD22 -0.01 -0.05 0.01 -0.04 7.74 7.66 1nk3P1 GLU 162 H -0.05 0.22 -0.65 -0.55 8.60 7.57 1nk3P1 GLU 162 HA -0.03 0.02 0.23 -0.75 4.29 3.76 1nk3P1 GLU 162 HB2 -0.05 0.10 0.09 -0.04 2.09 2.19 1nk3P1 GLU 162 HB3 -0.04 0.15 0.11 -0.04 1.99 2.17 1nk3P1 GLU 162 HG2 -0.03 -0.04 0.01 -0.04 2.34 2.24 1nk3P1 GLU 162 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.26