============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 26 1.000 12.468 41.088 -4.872 -99.200 -91.000 HIS 40 0.900 31.227 39.258 -14.896 -99.200 -91.000 PHE 49 1.000 20.560 29.566 -11.330 -99.200 -91.000 TYR 50 0.840 19.708 30.451 -16.077 -99.200 -91.000 HIS 53 0.900 15.060 25.741 -17.792 -99.200 -91.000 PHE 58 1.000 14.972 29.146 -22.717 -99.200 -91.000 PHE 59 1.000 22.129 26.233 -21.546 -99.200 -91.000 PHE 65 1.000 20.893 39.917 -19.761 -99.200 -91.000 PHE 106 1.000 12.536 49.309 -11.576 -99.200 -91.000 HIS 116 0.900 16.288 32.564 -11.717 -99.200 -91.000 TYR 130 0.840 24.989 26.397 -9.421 -99.200 -91.000 PHE 131 1.000 24.426 31.169 -8.325 -99.200 -91.000 PHE 132 1.000 23.477 33.413 -1.648 -99.200 -91.000 HIS 138 0.900 24.371 34.934 8.343 -99.200 -91.000 TYR 140 0.840 17.316 40.870 8.278 -99.200 -91.000 TYR 142 0.840 11.783 42.948 7.627 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nckR1 ALA 2 HA -0.01 -0.05 0.24 -0.75 4.34 3.77 2nckR1 ALA 2 HB3 -0.00 -0.00 0.02 -0.04 1.41 1.39 2nckR1 ILE 3 H -0.01 0.12 0.09 -0.55 8.25 7.89 2nckR1 ILE 3 HA -0.02 0.08 0.30 -0.75 4.18 3.78 2nckR1 ILE 3 HB -0.03 -0.02 0.14 -0.04 1.89 1.95 2nckR1 ILE 3 HG12 -0.02 -0.02 0.02 -0.04 1.49 1.43 2nckR1 ILE 3 HG13 -0.03 0.03 0.00 -0.04 1.21 1.17 2nckR1 ILE 3 HG23 -0.05 -0.01 -0.16 -0.04 0.93 0.67 2nckR1 ILE 3 HD13 -0.03 0.01 -0.13 -0.04 0.88 0.69 2nckR1 GLU 4 H -0.02 0.71 0.48 -0.55 8.60 9.22 2nckR1 GLU 4 HA -0.02 0.21 0.93 -0.75 4.29 4.66 2nckR1 GLU 4 HB2 -0.02 -0.19 0.00 -0.04 2.09 1.84 2nckR1 GLU 4 HB3 -0.01 0.00 0.11 -0.04 1.99 2.05 2nckR1 GLU 4 HG2 -0.01 0.08 -0.16 -0.04 2.34 2.22 2nckR1 GLU 4 HG3 -0.01 0.25 -0.08 -0.04 2.34 2.47 2nckR1 ARG 5 H -0.02 0.20 0.20 -0.55 8.46 8.29 2nckR1 ARG 5 HA -0.06 0.47 1.05 -0.75 4.34 5.05 2nckR1 ARG 5 HB2 -0.03 -0.06 0.06 -0.04 1.90 1.82 2nckR1 ARG 5 HB3 -0.06 0.03 -0.06 -0.04 1.80 1.67 2nckR1 ARG 5 HG2 -0.08 0.08 -0.15 -0.04 1.67 1.48 2nckR1 ARG 5 HG3 -0.06 -0.07 -0.33 -0.04 1.67 1.17 2nckR1 ARG 5 HD2 -0.05 -0.03 -0.09 -0.04 3.22 3.01 2nckR1 ARG 5 HD3 -0.08 0.02 -0.13 -0.04 3.22 2.99 2nckR1 THR 6 H -0.06 0.65 0.32 -0.55 8.28 8.64 2nckR1 THR 6 HA 0.01 0.08 0.82 -0.75 4.39 4.54 2nckR1 THR 6 HB -0.02 -0.11 -0.31 -0.04 4.32 3.84 2nckR1 THR 6 HG23 -0.07 0.07 -0.26 -0.04 1.22 0.92 2nckR1 LEU 7 H 0.08 0.03 0.21 -0.55 8.37 8.14 2nckR1 LEU 7 HA 0.06 0.34 1.00 -0.75 4.35 5.00 2nckR1 LEU 7 HB2 0.22 -0.01 -0.04 -0.04 1.64 1.76 2nckR1 LEU 7 HB3 0.29 -0.13 0.03 -0.04 1.64 1.79 2nckR1 LEU 7 HG 0.22 0.07 -0.31 -0.04 1.64 1.57 2nckR1 LEU 7 HD13 0.30 0.07 -0.08 -0.04 0.93 1.18 2nckR1 LEU 7 HD23 0.37 -0.01 -0.19 -0.04 0.89 1.02 2nckR1 SER 8 H 0.04 0.85 0.39 -0.55 8.46 9.20 2nckR1 SER 8 HA 0.09 0.36 0.97 -0.75 4.49 5.15 2nckR1 SER 8 HB2 -0.26 -0.03 -0.13 -0.04 3.95 3.50 2nckR1 SER 8 HB3 -0.14 -0.04 -0.03 -0.04 3.93 3.69 2nckR1 ILE 9 H 0.19 0.48 0.28 -0.55 8.25 8.64 2nckR1 ILE 9 HA 0.01 0.36 1.04 -0.75 4.18 4.83 2nckR1 ILE 9 HB 0.12 -0.11 0.02 -0.04 1.89 1.88 2nckR1 ILE 9 HG12 -0.18 0.07 -0.11 -0.04 1.49 1.23 2nckR1 ILE 9 HG13 0.11 -0.09 -0.46 -0.04 1.21 0.72 2nckR1 ILE 9 HG23 -0.13 0.02 -0.28 -0.04 0.93 0.50 2nckR1 ILE 9 HD13 -0.51 0.00 -0.13 -0.04 0.88 0.19 2nckR1 ILE 10 H 0.01 0.63 0.27 -0.55 8.25 8.62 2nckR1 ILE 10 HA 0.08 0.23 0.94 -0.75 4.18 4.67 2nckR1 ILE 10 HB 0.00 -0.14 0.26 -0.04 1.89 1.97 2nckR1 ILE 10 HG12 0.12 0.05 -0.02 -0.04 1.49 1.59 2nckR1 ILE 10 HG13 0.09 0.03 -0.04 -0.04 1.21 1.25 2nckR1 ILE 10 HG23 -0.00 0.03 -0.04 -0.04 0.93 0.88 2nckR1 ILE 10 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.86 2nckR1 LYS 11 H 0.08 0.62 0.10 -0.55 8.42 8.66 2nckR1 LYS 11 HA -0.09 0.15 0.46 -0.75 4.32 4.09 2nckR1 LYS 11 HB2 0.17 -0.14 -0.12 -0.04 1.87 1.74 2nckR1 LYS 11 HB3 -0.01 0.03 -0.01 -0.04 1.79 1.76 2nckR1 LYS 11 HG2 0.10 0.04 -0.17 -0.04 1.46 1.39 2nckR1 LYS 11 HG3 0.15 0.05 -0.38 -0.04 1.46 1.24 2nckR1 LYS 11 HD2 0.23 -0.06 -0.44 -0.04 1.69 1.39 2nckR1 LYS 11 HD3 0.43 -0.01 -0.15 -0.04 1.68 1.91 2nckR1 LYS 11 HE2 0.28 -0.01 -0.14 -0.04 2.99 3.08 2nckR1 LYS 11 HE3 0.30 -0.02 -0.38 -0.04 2.99 2.85 2nckR1 PRO 12 HA -0.13 0.27 0.37 -0.51 4.44 4.44 2nckR1 PRO 12 HB2 -0.34 -0.05 0.04 -0.04 2.28 1.90 2nckR1 PRO 12 HB3 -0.20 0.03 -0.02 -0.04 2.02 1.79 2nckR1 PRO 12 HG2 -0.62 0.29 0.11 -0.04 2.03 1.77 2nckR1 PRO 12 HG3 -0.34 0.25 -0.10 -0.04 2.03 1.80 2nckR1 PRO 12 HD2 -1.01 0.03 0.09 -0.04 3.68 2.75 2nckR1 PRO 12 HD3 -0.35 0.13 0.17 -0.04 3.65 3.55 2nckR1 ASP 13 H 0.25 0.10 -0.22 -0.55 8.40 7.98 2nckR1 ASP 13 HA 0.11 0.09 0.40 -0.75 4.63 4.47 2nckR1 ASP 13 HB2 0.11 0.10 0.06 -0.04 2.71 2.94 2nckR1 ASP 13 HB3 0.29 -0.00 0.08 -0.04 2.70 3.02 2nckR1 GLY 14 H 0.05 0.41 -0.30 -0.55 8.43 8.05 2nckR1 GLY 14 HA2 -0.02 0.10 0.36 -0.51 4.01 3.93 2nckR1 GLY 14 HA3 -0.01 0.09 0.23 -0.51 4.01 3.81 2nckR1 LEU 15 H -0.03 0.38 -0.19 -0.55 8.37 7.98 2nckR1 LEU 15 HA -0.04 -0.06 0.51 -0.75 4.35 4.00 2nckR1 LEU 15 HB2 -0.05 0.21 0.13 -0.04 1.64 1.88 2nckR1 LEU 15 HB3 -0.04 -0.02 -0.02 -0.04 1.64 1.52 2nckR1 LEU 15 HG -0.04 -0.11 -0.07 -0.04 1.64 1.38 2nckR1 LEU 15 HD13 -0.06 0.00 -0.13 -0.04 0.93 0.70 2nckR1 LEU 15 HD23 -0.06 0.03 -0.21 -0.04 0.89 0.61 2nckR1 GLU 16 H -0.01 0.49 -0.03 -0.55 8.60 8.51 2nckR1 GLU 16 HA -0.01 0.04 0.38 -0.75 4.29 3.95 2nckR1 GLU 16 HB2 0.03 0.04 0.10 -0.04 2.09 2.22 2nckR1 GLU 16 HB3 0.02 -0.01 0.03 -0.04 1.99 1.99 2nckR1 GLU 16 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 2nckR1 GLU 16 HG3 -0.00 0.13 0.07 -0.04 2.34 2.49 2nckR1 LYS 17 H -0.01 0.31 -0.45 -0.55 8.42 7.72 2nckR1 LYS 17 HA 0.00 0.10 0.61 -0.75 4.32 4.28 2nckR1 LYS 17 HB2 -0.03 0.01 0.06 -0.04 1.87 1.87 2nckR1 LYS 17 HB3 0.00 -0.02 0.08 -0.04 1.79 1.81 2nckR1 LYS 17 HG2 0.04 -0.03 0.02 -0.04 1.46 1.45 2nckR1 LYS 17 HG3 0.03 -0.01 0.01 -0.04 1.46 1.45 2nckR1 LYS 17 HD2 0.05 -0.07 -0.08 -0.04 1.69 1.55 2nckR1 LYS 17 HD3 0.10 0.07 0.02 -0.04 1.68 1.83 2nckR1 LYS 17 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.96 2nckR1 LYS 17 HE3 0.06 -0.10 -0.01 -0.04 2.99 2.90 2nckR1 GLY 18 H -0.03 0.42 -0.48 -0.55 8.43 7.78 2nckR1 GLY 18 HA2 -0.04 0.00 0.35 -0.51 4.01 3.81 2nckR1 GLY 18 HA3 -0.03 0.05 0.41 -0.51 4.01 3.93 2nckR1 VAL 19 H -0.12 0.50 -0.04 -0.55 8.24 8.03 2nckR1 VAL 19 HA -0.17 0.20 0.97 -0.75 4.13 4.37 2nckR1 VAL 19 HB -0.81 -0.11 0.13 -0.04 2.12 1.28 2nckR1 VAL 19 HG13 -0.21 0.08 -0.19 -0.04 0.97 0.60 2nckR1 VAL 19 HG23 -0.38 0.02 -0.05 -0.04 0.95 0.49 2nckR1 ILE 20 H -0.09 0.20 -0.16 -0.55 8.25 7.66 2nckR1 ILE 20 HA -0.07 0.08 0.32 -0.75 4.18 3.77 2nckR1 ILE 20 HB -0.03 -0.02 0.07 -0.04 1.89 1.87 2nckR1 ILE 20 HG12 -0.04 0.01 -0.06 -0.04 1.49 1.36 2nckR1 ILE 20 HG13 -0.05 -0.00 0.02 -0.04 1.21 1.14 2nckR1 ILE 20 HG23 -0.00 0.01 -0.13 -0.04 0.93 0.77 2nckR1 ILE 20 HD13 -0.03 0.02 -0.02 -0.04 0.88 0.81 2nckR1 GLY 21 H -0.05 0.16 -0.13 -0.55 8.43 7.86 2nckR1 GLY 21 HA2 -0.01 0.08 0.32 -0.51 4.01 3.89 2nckR1 GLY 21 HA3 -0.02 0.10 0.24 -0.51 4.01 3.82 2nckR1 LYS 22 H -0.10 0.11 -0.30 -0.55 8.42 7.57 2nckR1 LYS 22 HA -0.01 0.06 0.40 -0.75 4.32 4.01 2nckR1 LYS 22 HB2 -0.28 0.06 0.09 -0.04 1.87 1.69 2nckR1 LYS 22 HB3 0.05 0.05 -0.05 -0.04 1.79 1.80 2nckR1 LYS 22 HG2 0.06 0.01 0.01 -0.04 1.46 1.50 2nckR1 LYS 22 HG3 -0.02 -0.07 0.02 -0.04 1.46 1.35 2nckR1 LYS 22 HD2 -0.05 0.03 0.02 -0.04 1.69 1.64 2nckR1 LYS 22 HD3 0.26 0.04 -0.02 -0.04 1.68 1.92 2nckR1 LYS 22 HE2 0.09 -0.01 -0.01 -0.04 2.99 3.02 2nckR1 LYS 22 HE3 0.03 -0.03 0.00 -0.04 2.99 2.95 2nckR1 ILE 23 H -0.17 0.50 -0.22 -0.55 8.25 7.81 2nckR1 ILE 23 HA -0.13 0.06 0.42 -0.75 4.18 3.78 2nckR1 ILE 23 HB -0.07 0.09 0.15 -0.04 1.89 2.02 2nckR1 ILE 23 HG12 -0.09 -0.03 -0.03 -0.04 1.49 1.31 2nckR1 ILE 23 HG13 -0.45 0.07 0.02 -0.04 1.21 0.80 2nckR1 ILE 23 HG23 0.00 -0.02 -0.16 -0.04 0.93 0.71 2nckR1 ILE 23 HD13 -0.12 -0.02 -0.10 -0.04 0.88 0.60 2nckR1 ILE 24 H 0.00 0.57 -0.03 -0.55 8.25 8.24 2nckR1 ILE 24 HA 0.29 0.01 0.39 -0.75 4.18 4.11 2nckR1 ILE 24 HB 0.05 0.06 0.12 -0.04 1.89 2.09 2nckR1 ILE 24 HG12 0.16 -0.03 -0.00 -0.04 1.49 1.57 2nckR1 ILE 24 HG13 0.08 0.15 0.06 -0.04 1.21 1.46 2nckR1 ILE 24 HG23 0.12 -0.01 -0.08 -0.04 0.93 0.93 2nckR1 ILE 24 HD13 0.05 -0.02 -0.07 -0.04 0.88 0.80 2nckR1 SER 25 H 0.00 0.58 -0.25 -0.55 8.46 8.24 2nckR1 SER 25 HA 0.04 -0.03 0.41 -0.75 4.49 4.16 2nckR1 SER 25 HB2 0.00 0.12 0.17 -0.04 3.95 4.20 2nckR1 SER 25 HB3 0.01 -0.04 0.01 -0.04 3.93 3.87 2nckR1 ARG 26 H -0.10 0.44 -0.28 -0.55 8.46 7.97 2nckR1 ARG 26 HA -0.05 0.00 0.32 -0.75 4.34 3.86 2nckR1 ARG 26 HB2 -0.46 0.20 0.15 -0.04 1.90 1.75 2nckR1 ARG 26 HB3 -0.23 -0.03 -0.00 -0.04 1.80 1.50 2nckR1 ARG 26 HG2 -0.00 0.24 0.10 -0.04 1.67 1.97 2nckR1 ARG 26 HG3 -0.01 -0.07 -0.01 -0.04 1.67 1.54 2nckR1 ARG 26 HD2 -0.04 0.09 0.02 -0.04 3.22 3.24 2nckR1 ARG 26 HD3 -0.02 -0.06 0.01 -0.04 3.22 3.11 2nckR1 PHE 27 H -0.14 0.35 -0.27 -0.55 8.34 7.73 2nckR1 PHE 27 HA 0.04 0.03 0.50 -0.75 4.62 4.44 2nckR1 PHE 27 HB2 0.05 0.13 0.17 -0.04 3.15 3.46 2nckR1 PHE 27 HB3 0.05 -0.01 0.01 -0.04 3.06 3.07 2nckR1 PHE 27 HD2 0.04 -0.01 -0.07 -0.04 7.28 7.20 2nckR1 PHE 27 HE2 0.04 -0.03 -0.13 -0.04 7.38 7.22 2nckR1 PHE 27 HZ 0.05 -0.03 -0.11 -0.04 7.32 7.19 2nckR1 GLU 28 H 0.17 0.56 0.06 -0.55 8.60 8.84 2nckR1 GLU 28 HA 0.18 0.09 0.30 -0.75 4.29 4.11 2nckR1 GLU 28 HB2 0.08 0.03 0.17 -0.04 2.09 2.33 2nckR1 GLU 28 HB3 0.05 -0.05 -0.01 -0.04 1.99 1.94 2nckR1 GLU 28 HG2 0.23 -0.01 0.06 -0.04 2.34 2.59 2nckR1 GLU 28 HG3 0.18 0.12 0.08 -0.04 2.34 2.67 2nckR1 GLU 29 H 0.04 0.74 -0.11 -0.55 8.60 8.72 2nckR1 GLU 29 HA -0.01 -0.00 0.40 -0.75 4.29 3.92 2nckR1 GLU 29 HB2 -0.00 -0.08 0.07 -0.04 2.09 2.04 2nckR1 GLU 29 HB3 0.00 -0.03 0.08 -0.04 1.99 2.01 2nckR1 GLU 29 HG2 0.01 0.19 0.11 -0.04 2.34 2.60 2nckR1 GLU 29 HG3 0.01 0.00 -0.16 -0.04 2.34 2.15 2nckR1 LYS 30 H 0.07 0.32 -0.53 -0.55 8.42 7.73 2nckR1 LYS 30 HA 0.04 0.13 0.79 -0.75 4.32 4.52 2nckR1 LYS 30 HB2 0.11 0.08 0.13 -0.04 1.87 2.15 2nckR1 LYS 30 HB3 0.07 -0.10 0.15 -0.04 1.79 1.87 2nckR1 LYS 30 HG2 0.03 0.25 0.05 -0.04 1.46 1.74 2nckR1 LYS 30 HG3 0.04 -0.07 0.02 -0.04 1.46 1.41 2nckR1 LYS 30 HD2 0.02 -0.06 -0.00 -0.04 1.69 1.61 2nckR1 LYS 30 HD3 0.02 0.10 -0.27 -0.04 1.68 1.48 2nckR1 LYS 30 HE2 0.00 0.04 -0.05 -0.04 2.99 2.95 2nckR1 LYS 30 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 2nckR1 GLY 31 H 0.07 0.47 -0.40 -0.55 8.43 8.02 2nckR1 GLY 31 HA2 0.13 0.01 0.28 -0.51 4.01 3.92 2nckR1 GLY 31 HA3 0.08 0.03 0.53 -0.51 4.01 4.14 2nckR1 LEU 32 H 0.14 0.62 -0.19 -0.55 8.37 8.40 2nckR1 LEU 32 HA 0.04 0.14 0.72 -0.75 4.35 4.49 2nckR1 LEU 32 HB2 0.19 -0.01 0.05 -0.04 1.64 1.83 2nckR1 LEU 32 HB3 -0.03 -0.11 -0.13 -0.04 1.64 1.33 2nckR1 LEU 32 HG 0.12 0.12 -0.23 -0.04 1.64 1.61 2nckR1 LEU 32 HD13 0.10 -0.03 -0.22 -0.04 0.93 0.74 2nckR1 LEU 32 HD23 0.02 0.00 -0.27 -0.04 0.89 0.60 2nckR1 LYS 33 H -0.01 0.67 0.22 -0.55 8.42 8.74 2nckR1 LYS 33 HA 0.13 0.17 0.62 -0.75 4.32 4.49 2nckR1 LYS 33 HB2 -0.26 0.02 0.04 -0.04 1.87 1.63 2nckR1 LYS 33 HB3 -0.26 -0.06 0.18 -0.04 1.79 1.60 2nckR1 LYS 33 HG2 -0.52 0.08 -0.34 -0.04 1.46 0.65 2nckR1 LYS 33 HG3 -0.68 0.02 -0.04 -0.04 1.46 0.71 2nckR1 LYS 33 HD2 -0.69 -0.13 -0.00 -0.04 1.69 0.83 2nckR1 LYS 33 HD3 -1.75 0.04 0.00 -0.04 1.68 -0.06 2nckR1 LYS 33 HE2 -1.92 -0.02 -0.05 -0.04 2.99 0.96 2nckR1 LYS 33 HE3 -0.70 0.01 0.01 -0.04 2.99 2.26 2nckR1 PRO 34 HA -0.03 0.15 0.63 -0.51 4.44 4.68 2nckR1 PRO 34 HB2 0.13 0.01 0.15 -0.04 2.28 2.52 2nckR1 PRO 34 HB3 0.06 0.01 0.07 -0.04 2.02 2.12 2nckR1 PRO 34 HG2 0.15 -0.00 0.08 -0.04 2.03 2.22 2nckR1 PRO 34 HG3 0.11 0.03 0.03 -0.04 2.03 2.16 2nckR1 PRO 34 HD2 0.23 0.07 0.22 -0.04 3.68 4.15 2nckR1 PRO 34 HD3 0.18 0.40 0.35 -0.04 3.65 4.54 2nckR1 VAL 35 H -0.08 0.58 0.40 -0.55 8.24 8.59 2nckR1 VAL 35 HA 0.14 0.32 0.94 -0.75 4.13 4.78 2nckR1 VAL 35 HB -0.06 -0.14 -0.17 -0.04 2.12 1.71 2nckR1 VAL 35 HG13 -0.22 0.03 -0.17 -0.04 0.97 0.57 2nckR1 VAL 35 HG23 -0.13 0.01 -0.17 -0.04 0.95 0.61 2nckR1 ALA 36 H -0.10 0.27 0.14 -0.55 8.40 8.17 2nckR1 ALA 36 HA -0.07 0.23 0.62 -0.75 4.34 4.37 2nckR1 ALA 36 HB3 -0.71 -0.02 -0.02 -0.04 1.41 0.61 2nckR1 ILE 37 H 0.10 0.35 0.17 -0.55 8.25 8.32 2nckR1 ILE 37 HA 0.11 0.36 0.82 -0.75 4.18 4.72 2nckR1 ILE 37 HB 0.06 -0.02 0.03 -0.04 1.89 1.92 2nckR1 ILE 37 HG12 0.04 0.04 -0.02 -0.04 1.49 1.51 2nckR1 ILE 37 HG13 0.03 -0.15 -0.76 -0.04 1.21 0.30 2nckR1 ILE 37 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.83 2nckR1 ILE 37 HD13 0.05 0.00 -0.08 -0.04 0.88 0.82 2nckR1 ARG 38 H 0.13 0.58 0.23 -0.55 8.46 8.85 2nckR1 ARG 38 HA 0.05 0.07 0.66 -0.75 4.34 4.36 2nckR1 ARG 38 HB2 0.13 0.08 -0.15 -0.04 1.90 1.91 2nckR1 ARG 38 HB3 -0.09 -0.04 0.02 -0.04 1.80 1.66 2nckR1 ARG 38 HG2 -0.06 0.10 -0.23 -0.04 1.67 1.44 2nckR1 ARG 38 HG3 -0.00 -0.01 0.12 -0.04 1.67 1.73 2nckR1 ARG 38 HD2 -0.05 -0.03 0.01 -0.04 3.22 3.12 2nckR1 ARG 38 HD3 -0.04 0.00 0.01 -0.04 3.22 3.15 2nckR1 LEU 39 H -0.01 0.15 0.17 -0.55 8.37 8.14 2nckR1 LEU 39 HA -0.06 0.20 0.92 -0.75 4.35 4.65 2nckR1 LEU 39 HB2 -0.02 -0.04 0.12 -0.04 1.64 1.66 2nckR1 LEU 39 HB3 -0.02 -0.02 0.15 -0.04 1.64 1.71 2nckR1 LEU 39 HG -0.05 0.13 -0.01 -0.04 1.64 1.66 2nckR1 LEU 39 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.81 2nckR1 LEU 39 HD23 -0.03 -0.00 -0.19 -0.04 0.89 0.62 2nckR1 GLN 40 H -0.10 0.69 0.43 -0.55 8.47 8.95 2nckR1 GLN 40 HA -0.04 0.10 0.66 -0.75 4.36 4.33 2nckR1 GLN 40 HB2 -0.12 0.08 -0.28 -0.04 2.15 1.78 2nckR1 GLN 40 HB3 -0.19 -0.02 -0.06 -0.04 2.02 1.70 2nckR1 GLN 40 HG2 -0.05 -0.03 -0.41 -0.04 2.40 1.86 2nckR1 GLN 40 HG3 -0.04 -0.02 0.03 -0.04 2.39 2.32 2nckR1 GLN 40 HE21 0.02 0.03 -0.04 -0.04 6.97 6.95 2nckR1 GLN 40 HE22 0.01 -0.05 -0.09 -0.04 7.69 7.52 2nckR1 HIS 41 H 0.05 0.21 0.11 -0.55 8.41 8.24 2nckR1 HIS 41 HA -0.07 0.16 1.00 -0.75 4.63 4.96 2nckR1 HIS 41 HB2 -0.04 -0.04 0.02 -0.04 3.26 3.16 2nckR1 HIS 41 HB3 -0.04 -0.04 0.14 -0.04 3.20 3.23 2nckR1 HIS 41 HD2 -0.04 0.28 -0.22 -0.04 6.97 6.95 2nckR1 HIS 41 HE1 -0.02 0.01 -0.16 -0.04 7.75 7.53 2nckR1 LEU 42 H 0.00 0.25 0.10 -0.55 8.37 8.17 2nckR1 LEU 42 HA 0.06 -0.01 0.51 -0.75 4.35 4.16 2nckR1 LEU 42 HB2 -0.00 0.22 0.16 -0.04 1.64 1.98 2nckR1 LEU 42 HB3 0.08 0.01 -0.07 -0.04 1.64 1.61 2nckR1 LEU 42 HG 0.15 -0.07 -0.08 -0.04 1.64 1.61 2nckR1 LEU 42 HD13 -0.21 0.01 -0.12 -0.04 0.93 0.57 2nckR1 LEU 42 HD23 -0.10 0.01 -0.04 -0.04 0.89 0.72 2nckR1 SER 43 H 0.07 0.05 0.21 -0.55 8.46 8.23 2nckR1 SER 43 HA 0.02 0.27 0.76 -0.75 4.49 4.80 2nckR1 SER 43 HB2 0.01 -0.04 0.16 -0.04 3.95 4.04 2nckR1 SER 43 HB3 0.00 0.16 0.12 -0.04 3.93 4.17 2nckR1 GLN 44 H 0.03 0.22 0.14 -0.55 8.47 8.32 2nckR1 GLN 44 HA 0.06 0.15 0.32 -0.75 4.36 4.14 2nckR1 GLN 44 HB2 0.04 0.10 0.10 -0.04 2.15 2.35 2nckR1 GLN 44 HB3 0.04 -0.04 0.11 -0.04 2.02 2.09 2nckR1 GLN 44 HG2 0.06 -0.01 -0.19 -0.04 2.40 2.22 2nckR1 GLN 44 HG3 0.05 -0.02 -0.01 -0.04 2.39 2.37 2nckR1 GLN 44 HE21 0.04 0.03 -0.03 -0.04 6.97 6.97 2nckR1 GLN 44 HE22 0.06 -0.02 -0.06 -0.04 7.69 7.63 2nckR1 ALA 45 H 0.05 0.09 -0.14 -0.55 8.40 7.86 2nckR1 ALA 45 HA 0.08 0.09 0.37 -0.75 4.34 4.13 2nckR1 ALA 45 HB3 0.04 0.02 0.04 -0.04 1.41 1.48 2nckR1 GLN 46 H 0.09 0.05 -0.35 -0.55 8.47 7.71 2nckR1 GLN 46 HA 0.18 0.09 0.37 -0.75 4.36 4.25 2nckR1 GLN 46 HB2 0.13 -0.00 0.18 -0.04 2.15 2.42 2nckR1 GLN 46 HB3 0.24 0.08 -0.01 -0.04 2.02 2.28 2nckR1 GLN 46 HG2 -0.00 0.10 0.02 -0.04 2.40 2.47 2nckR1 GLN 46 HG3 0.04 -0.10 0.03 -0.04 2.39 2.32 2nckR1 GLN 46 HE21 0.00 0.05 0.01 -0.04 6.97 7.00 2nckR1 GLN 46 HE22 -0.03 0.02 0.01 -0.04 7.69 7.65 2nckR1 ALA 47 H 0.14 0.53 -0.10 -0.55 8.40 8.42 2nckR1 ALA 47 HA 0.20 0.04 0.35 -0.75 4.34 4.18 2nckR1 ALA 47 HB3 0.15 0.02 -0.01 -0.04 1.41 1.53 2nckR1 GLU 48 H 0.15 0.61 -0.14 -0.55 8.60 8.68 2nckR1 GLU 48 HA 0.33 0.00 0.29 -0.75 4.29 4.16 2nckR1 GLU 48 HB2 0.17 0.07 0.08 -0.04 2.09 2.37 2nckR1 GLU 48 HB3 0.30 -0.04 -0.05 -0.04 1.99 2.16 2nckR1 GLU 48 HG2 0.13 -0.06 -0.03 -0.04 2.34 2.33 2nckR1 GLU 48 HG3 0.10 0.25 0.06 -0.04 2.34 2.71 2nckR1 GLY 49 H 0.18 0.54 -0.19 -0.55 8.43 8.41 2nckR1 GLY 49 HA2 0.08 -0.02 0.43 -0.51 4.01 3.99 2nckR1 GLY 49 HA3 0.19 0.08 0.31 -0.51 4.01 4.07 2nckR1 PHE 50 H 0.09 0.48 -0.29 -0.55 8.34 8.08 2nckR1 PHE 50 HA -0.96 0.03 0.39 -0.75 4.62 3.33 2nckR1 PHE 50 HB2 -0.39 0.06 0.07 -0.04 3.15 2.85 2nckR1 PHE 50 HB3 -0.36 0.10 0.12 -0.04 3.06 2.88 2nckR1 PHE 50 HD2 -1.28 0.03 -0.08 -0.04 7.28 5.92 2nckR1 PHE 50 HE2 -0.54 -0.03 -0.06 -0.04 7.38 6.71 2nckR1 PHE 50 HZ -0.26 -0.07 -0.12 -0.04 7.32 6.83 2nckR1 TYR 51 H 0.16 0.57 -0.14 -0.55 8.29 8.33 2nckR1 TYR 51 HA -0.19 0.12 0.77 -0.75 4.56 4.50 2nckR1 TYR 51 HB2 0.26 0.11 0.01 -0.04 3.06 3.40 2nckR1 TYR 51 HB3 0.39 -0.11 0.09 -0.04 2.98 3.30 2nckR1 TYR 51 HD2 0.16 0.02 -0.07 -0.04 7.15 7.22 2nckR1 TYR 51 HE2 0.24 -0.01 -0.08 -0.04 6.85 6.96 2nckR1 ALA 52 H -0.03 0.36 -0.53 -0.55 8.40 7.66 2nckR1 ALA 52 HA -0.02 0.03 0.31 -0.75 4.34 3.91 2nckR1 ALA 52 HB3 -0.06 0.01 0.10 -0.04 1.41 1.43 2nckR1 VAL 53 H -0.19 0.18 -0.20 -0.55 8.24 7.48 2nckR1 VAL 53 HA -0.10 0.06 0.35 -0.75 4.13 3.68 2nckR1 VAL 53 HB -0.09 -0.01 0.13 -0.04 2.12 2.11 2nckR1 VAL 53 HG13 -0.13 0.01 0.03 -0.04 0.97 0.84 2nckR1 VAL 53 HG23 -0.47 0.01 -0.12 -0.04 0.95 0.33 2nckR1 HIS 54 H -0.05 0.69 -0.51 -0.55 8.41 7.99 2nckR1 HIS 54 HA -0.05 0.14 0.95 -0.75 4.63 4.92 2nckR1 HIS 54 HB2 0.29 0.18 0.08 -0.04 3.26 3.76 2nckR1 HIS 54 HB3 0.05 -0.13 0.19 -0.04 3.20 3.26 2nckR1 HIS 54 HD2 0.38 0.02 -0.01 -0.04 6.97 7.31 2nckR1 HIS 54 HE1 0.10 -0.02 -0.05 -0.04 7.75 7.74 2nckR1 LYS 55 H -0.29 0.66 -0.01 -0.55 8.42 8.23 2nckR1 LYS 55 HA -1.89 0.02 0.33 -0.75 4.32 2.03 2nckR1 LYS 55 HB2 -0.69 -0.05 0.10 -0.04 1.87 1.19 2nckR1 LYS 55 HB3 -0.72 0.05 0.15 -0.04 1.79 1.23 2nckR1 LYS 55 HG2 -0.23 0.14 0.10 -0.04 1.46 1.43 2nckR1 LYS 55 HG3 -0.24 -0.04 -0.16 -0.04 1.46 0.99 2nckR1 LYS 55 HD2 -0.18 -0.04 -0.02 -0.04 1.69 1.41 2nckR1 LYS 55 HD3 -0.17 0.01 0.03 -0.04 1.68 1.51 2nckR1 LYS 55 HE2 -0.10 0.01 -0.03 -0.04 2.99 2.84 2nckR1 LYS 55 HE3 -0.10 -0.02 -0.04 -0.04 2.99 2.78 2nckR1 ALA 56 H -0.19 0.08 -0.43 -0.55 8.40 7.31 2nckR1 ALA 56 HA -0.14 0.15 0.60 -0.75 4.34 4.19 2nckR1 ALA 56 HB3 -0.09 -0.00 0.03 -0.04 1.41 1.31 2nckR1 ARG 57 H -0.24 0.41 -0.20 -0.55 8.46 7.88 2nckR1 ARG 57 HA -0.20 0.14 0.57 -0.75 4.34 4.11 2nckR1 ARG 57 HB2 -1.48 -0.15 0.07 -0.04 1.90 0.30 2nckR1 ARG 57 HB3 -0.63 -0.01 0.13 -0.04 1.80 1.25 2nckR1 ARG 57 HG2 -0.21 0.25 0.23 -0.04 1.67 1.90 2nckR1 ARG 57 HG3 -0.31 -0.02 0.10 -0.04 1.67 1.40 2nckR1 ARG 57 HD2 -0.06 0.01 0.02 -0.04 3.22 3.15 2nckR1 ARG 57 HD3 -0.10 -0.07 -0.14 -0.04 3.22 2.87 2nckR1 PRO 58 HA -0.03 0.13 0.38 -0.51 4.44 4.41 2nckR1 PRO 58 HB2 0.05 -0.01 0.03 -0.04 2.28 2.32 2nckR1 PRO 58 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 2nckR1 PRO 58 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 2nckR1 PRO 58 HG3 -0.02 0.10 0.11 -0.04 2.03 2.18 2nckR1 PRO 58 HD2 -0.04 0.05 0.22 -0.04 3.68 3.87 2nckR1 PRO 58 HD3 -0.08 0.21 0.30 -0.04 3.65 4.04 2nckR1 PHE 59 H -0.30 0.10 -0.27 -0.55 8.34 7.31 2nckR1 PHE 59 HA 0.02 0.12 0.57 -0.75 4.62 4.58 2nckR1 PHE 59 HB2 -0.02 -0.00 0.06 -0.04 3.15 3.15 2nckR1 PHE 59 HB3 -0.00 0.02 0.04 -0.04 3.06 3.07 2nckR1 PHE 59 HD2 -0.02 -0.02 -0.17 -0.04 7.28 7.04 2nckR1 PHE 59 HE2 -0.04 0.02 -0.01 -0.04 7.38 7.32 2nckR1 PHE 59 HZ -0.33 0.01 0.02 -0.04 7.32 6.98 2nckR1 PHE 60 H -0.26 0.38 -0.33 -0.55 8.34 7.58 2nckR1 PHE 60 HA 0.02 -0.01 0.22 -0.75 4.62 4.09 2nckR1 PHE 60 HB2 -0.22 0.22 0.11 -0.04 3.15 3.22 2nckR1 PHE 60 HB3 -0.09 0.01 0.09 -0.04 3.06 3.04 2nckR1 PHE 60 HD2 0.03 -0.00 -0.15 -0.04 7.28 7.12 2nckR1 PHE 60 HE2 0.10 -0.01 -0.21 -0.04 7.38 7.23 2nckR1 PHE 60 HZ 0.08 -0.00 -0.06 -0.04 7.32 7.30 2nckR1 LYS 61 H 0.13 0.23 -0.12 -0.55 8.42 8.11 2nckR1 LYS 61 HA -0.13 0.03 0.33 -0.75 4.32 3.79 2nckR1 LYS 61 HB2 0.06 0.06 0.08 -0.04 1.87 2.02 2nckR1 LYS 61 HB3 0.03 0.01 -0.04 -0.04 1.79 1.75 2nckR1 LYS 61 HG2 0.20 0.02 0.03 -0.04 1.46 1.67 2nckR1 LYS 61 HG3 0.09 0.03 0.01 -0.04 1.46 1.55 2nckR1 LYS 61 HD2 0.09 0.02 -0.01 -0.04 1.69 1.75 2nckR1 LYS 61 HD3 0.04 -0.01 0.02 -0.04 1.68 1.68 2nckR1 LYS 61 HE2 -0.10 -0.04 -0.08 -0.04 2.99 2.72 2nckR1 LYS 61 HE3 0.28 0.04 -0.05 -0.04 2.99 3.22 2nckR1 ASP 62 H 0.04 0.25 -0.17 -0.55 8.40 7.97 2nckR1 ASP 62 HA 0.03 0.04 0.46 -0.75 4.63 4.42 2nckR1 ASP 62 HB2 0.06 0.09 0.13 -0.04 2.71 2.96 2nckR1 ASP 62 HB3 0.03 -0.02 0.03 -0.04 2.70 2.70 2nckR1 LEU 63 H 0.04 0.62 -0.08 -0.55 8.37 8.41 2nckR1 LEU 63 HA 0.07 0.01 0.36 -0.75 4.35 4.04 2nckR1 LEU 63 HB2 0.10 -0.04 -0.00 -0.04 1.64 1.66 2nckR1 LEU 63 HB3 -0.10 0.21 0.10 -0.04 1.64 1.81 2nckR1 LEU 63 HG -0.50 -0.00 -0.23 -0.04 1.64 0.87 2nckR1 LEU 63 HD13 -0.08 -0.01 0.00 -0.04 0.93 0.80 2nckR1 LEU 63 HD23 -0.40 -0.01 -0.07 -0.04 0.89 0.37 2nckR1 VAL 64 H -0.21 0.59 -0.13 -0.55 8.24 7.94 2nckR1 VAL 64 HA 0.00 -0.00 0.27 -0.75 4.13 3.64 2nckR1 VAL 64 HB -0.20 0.11 0.06 -0.04 2.12 2.05 2nckR1 VAL 64 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.73 2nckR1 VAL 64 HG23 -0.57 0.02 -0.14 -0.04 0.95 0.23 2nckR1 GLN 65 H 0.00 0.47 -0.19 -0.55 8.47 8.20 2nckR1 GLN 65 HA 0.04 0.01 0.38 -0.75 4.36 4.04 2nckR1 GLN 65 HB2 0.05 0.08 0.17 -0.04 2.15 2.42 2nckR1 GLN 65 HB3 0.06 -0.03 0.03 -0.04 2.02 2.03 2nckR1 GLN 65 HG2 0.01 0.18 0.09 -0.04 2.40 2.64 2nckR1 GLN 65 HG3 0.03 -0.04 0.01 -0.04 2.39 2.35 2nckR1 GLN 65 HE21 0.03 -0.05 -0.06 -0.04 6.97 6.84 2nckR1 GLN 65 HE22 0.01 -0.00 -0.10 -0.04 7.69 7.56 2nckR1 PHE 66 H 0.18 0.57 -0.11 -0.55 8.34 8.43 2nckR1 PHE 66 HA 0.01 0.02 0.47 -0.75 4.62 4.36 2nckR1 PHE 66 HB2 0.00 -0.03 0.10 -0.04 3.15 3.18 2nckR1 PHE 66 HB3 -0.00 0.14 0.18 -0.04 3.06 3.33 2nckR1 PHE 66 HD2 0.01 0.05 0.04 -0.04 7.28 7.33 2nckR1 PHE 66 HE2 0.01 -0.03 -0.01 -0.04 7.38 7.32 2nckR1 PHE 66 HZ 0.01 -0.25 0.00 -0.04 7.32 7.04 2nckR1 MET 67 H 0.04 0.58 -0.08 -0.55 8.47 8.46 2nckR1 MET 67 HA -0.36 0.00 0.44 -0.75 4.52 3.85 2nckR1 MET 67 HB2 0.10 0.08 0.07 -0.04 2.15 2.36 2nckR1 MET 67 HB3 0.05 -0.07 0.06 -0.04 2.03 2.03 2nckR1 MET 67 HG2 0.12 0.15 0.05 -0.04 2.63 2.91 2nckR1 MET 67 HG3 0.39 -0.06 -0.05 -0.04 2.56 2.80 2nckR1 MET 67 HE3 0.04 -0.01 -0.07 -0.04 2.10 2.02 2nckR1 ILE 68 H -0.03 0.29 -0.60 -0.55 8.25 7.37 2nckR1 ILE 68 HA 0.01 0.20 0.94 -0.75 4.18 4.57 2nckR1 ILE 68 HB 0.12 0.01 0.08 -0.04 1.89 2.06 2nckR1 ILE 68 HG12 0.04 0.20 0.08 -0.04 1.49 1.77 2nckR1 ILE 68 HG13 0.06 0.08 -0.24 -0.04 1.21 1.07 2nckR1 ILE 68 HG23 0.06 -0.03 -0.37 -0.04 0.93 0.55 2nckR1 ILE 68 HD13 0.04 -0.07 -0.06 -0.04 0.88 0.75 2nckR1 SER 69 H -0.10 0.36 -0.13 -0.55 8.46 8.05 2nckR1 SER 69 HA 0.05 0.04 0.49 -0.75 4.49 4.32 2nckR1 SER 69 HB2 0.05 -0.09 0.15 -0.04 3.95 4.02 2nckR1 SER 69 HB3 0.07 0.08 0.19 -0.04 3.93 4.23 2nckR1 GLY 70 H -0.29 0.30 -0.27 -0.55 8.43 7.62 2nckR1 GLY 70 HA2 -0.25 0.08 0.44 -0.51 4.01 3.78 2nckR1 GLY 70 HA3 -0.18 0.00 0.33 -0.51 4.01 3.65 2nckR1 PRO 71 HA -0.35 0.10 0.78 -0.51 4.44 4.46 2nckR1 PRO 71 HB2 -0.09 0.05 -0.04 -0.04 2.28 2.15 2nckR1 PRO 71 HB3 -0.07 -0.04 -0.04 -0.04 2.02 1.83 2nckR1 PRO 71 HG2 -0.09 -0.00 0.03 -0.04 2.03 1.93 2nckR1 PRO 71 HG3 -0.05 0.02 0.03 -0.04 2.03 1.99 2nckR1 PRO 71 HD2 -0.12 0.09 0.22 -0.04 3.68 3.83 2nckR1 PRO 71 HD3 -0.11 0.12 0.11 -0.04 3.65 3.73 2nckR1 VAL 72 H -0.16 0.69 0.48 -0.55 8.24 8.70 2nckR1 VAL 72 HA -0.13 0.20 0.80 -0.75 4.13 4.24 2nckR1 VAL 72 HB -0.15 0.09 0.09 -0.04 2.12 2.12 2nckR1 VAL 72 HG13 -0.20 -0.01 -0.06 -0.04 0.97 0.66 2nckR1 VAL 72 HG23 -0.24 -0.01 -0.07 -0.04 0.95 0.60 2nckR1 VAL 73 H -0.07 0.46 0.27 -0.55 8.24 8.35 2nckR1 VAL 73 HA -0.06 0.17 1.01 -0.75 4.13 4.50 2nckR1 VAL 73 HB -0.00 -0.07 0.18 -0.04 2.12 2.19 2nckR1 VAL 73 HG13 0.02 0.00 -0.18 -0.04 0.97 0.77 2nckR1 VAL 73 HG23 -0.03 -0.01 -0.11 -0.04 0.95 0.76 2nckR1 LEU 74 H -0.08 0.73 0.29 -0.55 8.37 8.76 2nckR1 LEU 74 HA -0.07 0.14 0.88 -0.75 4.35 4.54 2nckR1 LEU 74 HB2 -0.10 0.02 0.14 -0.04 1.64 1.66 2nckR1 LEU 74 HB3 -0.09 0.01 0.00 -0.04 1.64 1.52 2nckR1 LEU 74 HG -0.37 -0.03 -0.06 -0.04 1.64 1.14 2nckR1 LEU 74 HD13 -0.69 0.01 -0.05 -0.04 0.93 0.16 2nckR1 LEU 74 HD23 -0.97 -0.01 -0.07 -0.04 0.89 -0.20 2nckR1 MET 75 H 0.08 0.63 0.39 -0.55 8.47 9.03 2nckR1 MET 75 HA 0.01 0.28 0.81 -0.75 4.52 4.86 2nckR1 MET 75 HB2 -0.03 -0.07 -0.05 -0.04 2.15 1.95 2nckR1 MET 75 HB3 -0.05 0.04 0.02 -0.04 2.03 2.01 2nckR1 MET 75 HG2 0.04 0.06 -0.09 -0.04 2.63 2.60 2nckR1 MET 75 HG3 0.04 -0.05 -0.54 -0.04 2.56 1.97 2nckR1 MET 75 HE3 0.14 -0.01 -0.18 -0.04 2.10 2.01 2nckR1 VAL 76 H -0.23 0.51 0.30 -0.55 8.24 8.27 2nckR1 VAL 76 HA -0.12 0.25 1.00 -0.75 4.13 4.51 2nckR1 VAL 76 HB -0.34 -0.05 0.06 -0.04 2.12 1.74 2nckR1 VAL 76 HG13 -0.13 -0.00 -0.19 -0.04 0.97 0.60 2nckR1 VAL 76 HG23 -0.52 -0.00 -0.20 -0.04 0.95 0.19 2nckR1 LEU 77 H -0.12 0.60 0.28 -0.55 8.37 8.58 2nckR1 LEU 77 HA -0.12 0.27 0.76 -0.75 4.35 4.51 2nckR1 LEU 77 HB2 -0.18 -0.09 -0.05 -0.04 1.64 1.29 2nckR1 LEU 77 HB3 -0.16 0.03 -0.18 -0.04 1.64 1.28 2nckR1 LEU 77 HG -0.31 -0.05 -0.28 -0.04 1.64 0.96 2nckR1 LEU 77 HD13 -0.99 0.00 -0.15 -0.04 0.93 -0.25 2nckR1 LEU 77 HD23 -0.24 0.04 -0.25 -0.04 0.89 0.39 2nckR1 GLU 78 H -0.10 0.61 0.25 -0.55 8.60 8.82 2nckR1 GLU 78 HA -0.07 0.33 1.15 -0.75 4.29 4.94 2nckR1 GLU 78 HB2 -0.12 -0.05 -0.10 -0.04 2.09 1.78 2nckR1 GLU 78 HB3 -0.16 0.04 0.11 -0.04 1.99 1.94 2nckR1 GLU 78 HG2 -0.10 -0.02 -0.14 -0.04 2.34 2.03 2nckR1 GLU 78 HG3 -0.08 0.01 -0.09 -0.04 2.34 2.14 2nckR1 GLY 79 H -0.05 0.50 0.39 -0.55 8.43 8.73 2nckR1 GLY 79 HA2 -0.03 0.06 0.42 -0.51 4.01 3.96 2nckR1 GLY 79 HA3 -0.01 0.25 0.53 -0.51 4.01 4.28 2nckR1 GLU 80 H 0.00 0.24 0.15 -0.55 8.60 8.45 2nckR1 GLU 80 HA -0.01 0.17 0.40 -0.75 4.29 4.10 2nckR1 GLU 80 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 2nckR1 GLU 80 HB3 0.00 0.06 -0.01 -0.04 1.99 2.00 2nckR1 GLU 80 HG2 0.00 -0.06 0.06 -0.04 2.34 2.30 2nckR1 GLU 80 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 2nckR1 ASN 81 H -0.00 0.63 0.33 -0.55 8.53 8.95 2nckR1 ASN 81 HA 0.00 -0.03 0.36 -0.75 4.76 4.34 2nckR1 ASN 81 HB2 0.01 0.19 -0.09 -0.04 2.88 2.95 2nckR1 ASN 81 HB3 0.01 -0.12 0.17 -0.04 2.79 2.81 2nckR1 ASN 81 HD21 0.00 0.05 -0.05 -0.04 7.03 7.00 2nckR1 ASN 81 HD22 0.01 0.03 -0.29 -0.04 7.74 7.45 2nckR1 ALA 82 H -0.01 0.28 -0.34 -0.55 8.40 7.78 2nckR1 ALA 82 HA 0.00 0.16 0.09 -0.75 4.34 3.84 2nckR1 ALA 82 HB3 -0.03 -0.01 -0.22 -0.04 1.41 1.10 2nckR1 VAL 83 H -0.00 0.06 -0.31 -0.55 8.24 7.44 2nckR1 VAL 83 HA -0.00 0.08 0.24 -0.75 4.13 3.69 2nckR1 VAL 83 HB 0.00 -0.05 -0.03 -0.04 2.12 2.01 2nckR1 VAL 83 HG13 0.01 -0.01 -0.37 -0.04 0.97 0.56 2nckR1 VAL 83 HG23 0.00 -0.03 -0.12 -0.04 0.95 0.76 2nckR1 LEU 84 H 0.01 0.10 -0.22 -0.55 8.37 7.71 2nckR1 LEU 84 HA 0.02 0.09 0.42 -0.75 4.35 4.12 2nckR1 LEU 84 HB2 0.01 -0.06 0.07 -0.04 1.64 1.61 2nckR1 LEU 84 HB3 0.01 0.11 0.10 -0.04 1.64 1.82 2nckR1 LEU 84 HG 0.02 0.04 -0.20 -0.04 1.64 1.45 2nckR1 LEU 84 HD13 0.01 -0.01 0.02 -0.04 0.93 0.92 2nckR1 LEU 84 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 2nckR1 ALA 85 H 0.02 0.62 -0.06 -0.55 8.40 8.44 2nckR1 ALA 85 HA 0.04 0.01 0.35 -0.75 4.34 3.98 2nckR1 ALA 85 HB3 0.04 0.03 -0.02 -0.04 1.41 1.42 2nckR1 ASN 86 H 0.03 0.60 -0.36 -0.55 8.53 8.25 2nckR1 ASN 86 HA 0.14 0.02 0.33 -0.75 4.76 4.50 2nckR1 ASN 86 HB2 -0.04 0.04 0.01 -0.04 2.88 2.85 2nckR1 ASN 86 HB3 0.00 0.15 0.09 -0.04 2.79 3.00 2nckR1 ASN 86 HD21 -0.04 0.05 -0.01 -0.04 7.03 6.99 2nckR1 ASN 86 HD22 -0.03 -0.06 -0.05 -0.04 7.74 7.56 2nckR1 ARG 87 H 0.03 0.39 -0.18 -0.55 8.46 8.15 2nckR1 ARG 87 HA 0.04 0.01 0.30 -0.75 4.34 3.94 2nckR1 ARG 87 HB2 0.02 0.09 0.14 -0.04 1.90 2.11 2nckR1 ARG 87 HB3 0.02 -0.07 0.02 -0.04 1.80 1.73 2nckR1 ARG 87 HG2 0.01 -0.06 -0.04 -0.04 1.67 1.54 2nckR1 ARG 87 HG3 0.01 0.26 0.09 -0.04 1.67 1.99 2nckR1 ARG 87 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.11 2nckR1 ARG 87 HD3 0.01 0.03 0.05 -0.04 3.22 3.26 2nckR1 ASP 88 H 0.05 0.47 -0.30 -0.55 8.40 8.07 2nckR1 ASP 88 HA 0.03 -0.03 0.40 -0.75 4.63 4.27 2nckR1 ASP 88 HB2 0.04 0.19 0.14 -0.04 2.71 3.03 2nckR1 ASP 88 HB3 0.03 -0.03 -0.04 -0.04 2.70 2.62 2nckR1 ILE 89 H 0.09 0.52 -0.12 -0.55 8.25 8.19 2nckR1 ILE 89 HA 0.03 0.06 0.43 -0.75 4.18 3.95 2nckR1 ILE 89 HB 0.25 0.05 0.07 -0.04 1.89 2.21 2nckR1 ILE 89 HG12 0.07 -0.03 -0.00 -0.04 1.49 1.49 2nckR1 ILE 89 HG13 0.10 0.23 0.11 -0.04 1.21 1.61 2nckR1 ILE 89 HG23 -0.06 -0.02 -0.09 -0.04 0.93 0.71 2nckR1 ILE 89 HD13 0.21 -0.02 -0.09 -0.04 0.88 0.94 2nckR1 MET 90 H 0.11 0.47 -0.23 -0.55 8.47 8.27 2nckR1 MET 90 HA 0.08 -0.08 0.50 -0.75 4.52 4.27 2nckR1 MET 90 HB2 0.07 0.12 0.08 -0.04 2.15 2.38 2nckR1 MET 90 HB3 0.08 -0.01 -0.06 -0.04 2.03 2.00 2nckR1 MET 90 HG2 0.22 -0.08 -0.09 -0.04 2.63 2.63 2nckR1 MET 90 HG3 0.19 0.26 -0.08 -0.04 2.56 2.88 2nckR1 MET 90 HE3 0.02 0.00 -0.20 -0.04 2.10 1.88 2nckR1 GLY 91 H 0.04 0.44 -0.17 -0.55 8.43 8.19 2nckR1 GLY 91 HA2 0.01 0.04 0.31 -0.51 4.01 3.87 2nckR1 GLY 91 HA3 0.01 0.02 0.63 -0.51 4.01 4.16 2nckR1 ALA 92 H 0.00 0.00 0.10 -0.55 8.40 7.96 2nckR1 ALA 92 HA 0.00 0.03 0.38 -0.75 4.34 4.00 2nckR1 ALA 92 HB3 -0.01 0.01 -0.11 -0.04 1.41 1.26 2nckR1 THR 93 H -0.01 0.08 0.12 -0.55 8.28 7.93 2nckR1 THR 93 HA -0.00 0.17 0.31 -0.75 4.39 4.11 2nckR1 THR 93 HB -0.05 0.04 0.07 -0.04 4.32 4.33 2nckR1 THR 93 HG23 -0.02 0.01 0.09 -0.04 1.22 1.25 2nckR1 ASN 94 H -0.02 0.02 -0.35 -0.55 8.53 7.64 2nckR1 ASN 94 HA -0.03 0.14 0.69 -0.75 4.76 4.81 2nckR1 ASN 94 HB2 -0.03 0.02 0.02 -0.04 2.88 2.85 2nckR1 ASN 94 HB3 -0.02 -0.02 0.07 -0.04 2.79 2.79 2nckR1 ASN 94 HD21 -0.02 0.04 -0.04 -0.04 7.03 6.97 2nckR1 ASN 94 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.69 2nckR1 PRO 95 HA -0.01 0.08 0.11 -0.51 4.44 4.12 2nckR1 PRO 95 HB2 -0.02 -0.01 -0.18 -0.04 2.28 2.04 2nckR1 PRO 95 HB3 -0.01 0.34 -0.15 -0.04 2.02 2.16 2nckR1 PRO 95 HG2 -0.01 -0.05 -0.40 -0.04 2.03 1.53 2nckR1 PRO 95 HG3 0.00 0.11 -0.12 -0.04 2.03 1.97 2nckR1 PRO 95 HD2 -0.02 -0.08 -0.04 -0.04 3.68 3.50 2nckR1 PRO 95 HD3 -0.02 0.43 0.12 -0.04 3.65 4.14 2nckR1 ALA 96 H -0.02 0.03 -0.31 -0.55 8.40 7.56 2nckR1 ALA 96 HA -0.02 0.17 0.36 -0.75 4.34 4.09 2nckR1 ALA 96 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.35 2nckR1 GLN 97 H -0.02 0.26 -0.47 -0.55 8.47 7.70 2nckR1 GLN 97 HA -0.01 0.14 0.64 -0.75 4.36 4.37 2nckR1 GLN 97 HB2 -0.01 -0.10 -0.02 -0.04 2.15 1.98 2nckR1 GLN 97 HB3 -0.01 0.05 0.01 -0.04 2.02 2.02 2nckR1 GLN 97 HG2 -0.01 -0.01 0.08 -0.04 2.40 2.42 2nckR1 GLN 97 HG3 -0.01 0.02 0.05 -0.04 2.39 2.41 2nckR1 GLN 97 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 2nckR1 GLN 97 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 2nckR1 ALA 98 H -0.02 0.26 -0.39 -0.55 8.40 7.71 2nckR1 ALA 98 HA -0.01 -0.20 0.50 -0.75 4.34 3.87 2nckR1 ALA 98 HB3 -0.02 0.08 -0.02 -0.04 1.41 1.41 2nckR1 ALA 99 H -0.01 -0.04 0.20 -0.55 8.40 8.00 2nckR1 ALA 99 HA -0.02 0.11 0.47 -0.75 4.34 4.14 2nckR1 ALA 99 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 2nckR1 GLU 100 H -0.02 0.08 0.15 -0.55 8.60 8.26 2nckR1 GLU 100 HA -0.04 0.06 0.40 -0.75 4.29 3.96 2nckR1 GLU 100 HB2 -0.02 0.01 0.14 -0.04 2.09 2.18 2nckR1 GLU 100 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.04 2nckR1 GLU 100 HG2 -0.03 0.03 -0.13 -0.04 2.34 2.16 2nckR1 GLU 100 HG3 -0.04 0.00 0.05 -0.04 2.34 2.31 2nckR1 GLY 101 H -0.07 0.14 0.16 -0.55 8.43 8.12 2nckR1 GLY 101 HA2 -0.07 -0.00 0.32 -0.51 4.01 3.74 2nckR1 GLY 101 HA3 -0.04 0.10 0.46 -0.51 4.01 4.02 2nckR1 THR 102 H -0.05 0.24 -0.23 -0.55 8.28 7.69 2nckR1 THR 102 HA -0.03 0.28 0.66 -0.75 4.39 4.54 2nckR1 THR 102 HB -0.00 0.13 -0.40 -0.04 4.32 4.00 2nckR1 THR 102 HG23 -0.01 0.00 -0.15 -0.04 1.22 1.03 2nckR1 ILE 103 H -0.01 0.68 0.29 -0.55 8.25 8.66 2nckR1 ILE 103 HA 0.05 0.04 0.38 -0.75 4.18 3.90 2nckR1 ILE 103 HB 0.06 0.06 0.21 -0.04 1.89 2.18 2nckR1 ILE 103 HG12 -0.02 -0.05 0.02 -0.04 1.49 1.40 2nckR1 ILE 103 HG13 -0.08 0.12 0.06 -0.04 1.21 1.28 2nckR1 ILE 103 HG23 0.20 -0.02 -0.18 -0.04 0.93 0.90 2nckR1 ILE 103 HD13 -0.31 -0.01 -0.11 -0.04 0.88 0.40 2nckR1 ARG 104 H 0.03 0.68 0.08 -0.55 8.46 8.70 2nckR1 ARG 104 HA 0.06 -0.07 0.38 -0.75 4.34 3.95 2nckR1 ARG 104 HB2 0.02 0.09 0.03 -0.04 1.90 1.99 2nckR1 ARG 104 HB3 0.02 -0.06 -0.08 -0.04 1.80 1.63 2nckR1 ARG 104 HG2 0.06 0.05 0.07 -0.04 1.67 1.81 2nckR1 ARG 104 HG3 0.07 -0.06 0.05 -0.04 1.67 1.68 2nckR1 ARG 104 HD2 0.03 0.14 -0.45 -0.04 3.22 2.91 2nckR1 ARG 104 HD3 0.02 0.03 -0.13 -0.04 3.22 3.10 2nckR1 LYS 105 H -0.04 0.09 -0.40 -0.55 8.42 7.51 2nckR1 LYS 105 HA -0.05 0.12 0.30 -0.75 4.32 3.94 2nckR1 LYS 105 HB2 -0.04 -0.01 -0.11 -0.04 1.87 1.67 2nckR1 LYS 105 HB3 -0.08 -0.04 0.04 -0.04 1.79 1.67 2nckR1 LYS 105 HG2 -0.05 -0.05 -0.28 -0.04 1.46 1.04 2nckR1 LYS 105 HG3 -0.07 -0.07 -0.18 -0.04 1.46 1.10 2nckR1 LYS 105 HD2 -0.05 -0.03 0.05 -0.04 1.69 1.63 2nckR1 LYS 105 HD3 -0.03 0.18 0.00 -0.04 1.68 1.79 2nckR1 LYS 105 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.86 2nckR1 LYS 105 HE3 -0.03 0.06 -0.05 -0.04 2.99 2.92 2nckR1 ASP 106 H -0.21 0.41 -0.24 -0.55 8.40 7.81 2nckR1 ASP 106 HA -0.26 0.09 0.52 -0.75 4.63 4.22 2nckR1 ASP 106 HB2 -0.84 0.08 0.05 -0.04 2.71 1.95 2nckR1 ASP 106 HB3 -0.94 -0.06 -0.02 -0.04 2.70 1.65 2nckR1 PHE 107 H -0.11 0.54 -0.03 -0.55 8.34 8.19 2nckR1 PHE 107 HA -0.00 0.26 1.12 -0.75 4.62 5.25 2nckR1 PHE 107 HB2 -0.00 0.01 -0.06 -0.04 3.15 3.06 2nckR1 PHE 107 HB3 0.00 -0.10 -0.03 -0.04 3.06 2.90 2nckR1 PHE 107 HD2 -0.02 0.04 -0.05 -0.04 7.28 7.20 2nckR1 PHE 107 HE2 -0.04 0.00 -0.11 -0.04 7.38 7.19 2nckR1 PHE 107 HZ -0.03 -0.03 -0.09 -0.04 7.32 7.12 2nckR1 ALA 108 H 0.07 0.28 0.07 -0.55 8.40 8.27 2nckR1 ALA 108 HA 0.08 -0.07 0.38 -0.75 4.34 3.98 2nckR1 ALA 108 HB3 0.04 0.05 0.10 -0.04 1.41 1.55 2nckR1 THR 109 H 0.01 0.42 0.37 -0.55 8.28 8.53 2nckR1 THR 109 HA 0.00 0.24 0.83 -0.75 4.39 4.71 2nckR1 THR 109 HB -0.04 -0.12 0.21 -0.04 4.32 4.33 2nckR1 THR 109 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 2nckR1 SER 110 H -0.04 0.38 0.16 -0.55 8.46 8.41 2nckR1 SER 110 HA -0.03 0.20 0.58 -0.75 4.49 4.48 2nckR1 SER 110 HB2 -0.06 -0.08 0.15 -0.04 3.95 3.93 2nckR1 SER 110 HB3 -0.05 0.22 -0.17 -0.04 3.93 3.89 2nckR1 ILE 111 H -0.05 0.16 0.14 -0.55 8.25 7.96 2nckR1 ILE 111 HA -0.04 0.34 0.46 -0.75 4.18 4.19 2nckR1 ILE 111 HB -0.04 -0.03 0.12 -0.04 1.89 1.89 2nckR1 ILE 111 HG12 -0.10 0.01 -0.18 -0.04 1.49 1.19 2nckR1 ILE 111 HG13 -0.07 0.08 -0.07 -0.04 1.21 1.11 2nckR1 ILE 111 HG23 -0.05 0.00 0.03 -0.04 0.93 0.86 2nckR1 ILE 111 HD13 -0.07 -0.01 -0.04 -0.04 0.88 0.72 2nckR1 ASP 112 H -0.10 -0.01 -0.24 -0.55 8.40 7.51 2nckR1 ASP 112 HA -0.12 0.14 0.46 -0.75 4.63 4.35 2nckR1 ASP 112 HB2 -0.16 -0.03 0.00 -0.04 2.71 2.48 2nckR1 ASP 112 HB3 -0.20 0.05 -0.05 -0.04 2.70 2.46 2nckR1 LYS 113 H -0.17 0.00 -0.32 -0.55 8.42 7.37 2nckR1 LYS 113 HA -0.54 0.19 0.84 -0.75 4.32 4.06 2nckR1 LYS 113 HB2 -0.16 -0.07 0.20 -0.04 1.87 1.79 2nckR1 LYS 113 HB3 -0.12 -0.00 0.21 -0.04 1.79 1.84 2nckR1 LYS 113 HG2 -1.08 0.05 -0.01 -0.04 1.46 0.39 2nckR1 LYS 113 HG3 -0.48 -0.04 -0.15 -0.04 1.46 0.75 2nckR1 LYS 113 HD2 -0.12 0.01 -0.00 -0.04 1.69 1.53 2nckR1 LYS 113 HD3 -0.07 0.01 0.04 -0.04 1.68 1.62 2nckR1 LYS 113 HE2 -0.13 0.01 -0.02 -0.04 2.99 2.81 2nckR1 LYS 113 HE3 -0.06 0.02 -0.02 -0.04 2.99 2.88 2nckR1 ASN 114 H 0.02 0.28 -0.31 -0.55 8.53 7.98 2nckR1 ASN 114 HA 0.04 0.16 1.13 -0.75 4.76 5.33 2nckR1 ASN 114 HB2 0.03 0.01 0.23 -0.04 2.88 3.11 2nckR1 ASN 114 HB3 -0.00 0.16 0.11 -0.04 2.79 3.01 2nckR1 ASN 114 HD21 0.01 -0.12 0.10 -0.04 7.03 6.99 2nckR1 ASN 114 HD22 -0.00 0.25 0.24 -0.04 7.74 8.19 2nckR1 THR 115 H 0.15 0.03 -0.42 -0.55 8.28 7.49 2nckR1 THR 115 HA 0.15 -0.14 0.29 -0.75 4.39 3.93 2nckR1 THR 115 HB 0.13 0.15 -0.25 -0.04 4.32 4.31 2nckR1 THR 115 HG23 0.08 -0.01 -0.13 -0.04 1.22 1.11 2nckR1 VAL 116 H 0.13 0.76 0.27 -0.55 8.24 8.86 2nckR1 VAL 116 HA 0.15 0.24 1.14 -0.75 4.13 4.90 2nckR1 VAL 116 HB 0.20 0.05 0.01 -0.04 2.12 2.34 2nckR1 VAL 116 HG13 0.17 -0.02 -0.14 -0.04 0.97 0.94 2nckR1 VAL 116 HG23 0.13 -0.00 -0.02 -0.04 0.95 1.02 2nckR1 HIS 117 H 0.23 0.54 0.40 -0.55 8.41 9.03 2nckR1 HIS 117 HA 0.16 0.18 0.84 -0.75 4.63 5.06 2nckR1 HIS 117 HB2 0.24 0.02 -0.05 -0.04 3.26 3.44 2nckR1 HIS 117 HB3 0.15 -0.05 0.05 -0.04 3.20 3.31 2nckR1 HIS 117 HD2 0.21 -0.04 -0.53 -0.04 6.97 6.56 2nckR1 HIS 117 HE1 0.25 -0.03 -0.08 -0.04 7.75 7.84 2nckR1 GLY 118 H -0.60 0.30 0.13 -0.55 8.43 7.71 2nckR1 GLY 118 HA2 -0.04 0.38 0.86 -0.51 4.01 4.71 2nckR1 GLY 118 HA3 -0.07 0.05 0.23 -0.51 4.01 3.71 2nckR1 SER 119 H 0.03 0.34 0.22 -0.55 8.46 8.50 2nckR1 SER 119 HA 0.09 0.02 0.47 -0.75 4.49 4.31 2nckR1 SER 119 HB2 0.04 0.01 0.13 -0.04 3.95 4.09 2nckR1 SER 119 HB3 0.06 -0.07 0.03 -0.04 3.93 3.92 2nckR1 ASP 120 H 0.04 0.07 0.21 -0.55 8.40 8.17 2nckR1 ASP 120 HA 0.01 0.24 0.53 -0.75 4.63 4.66 2nckR1 ASP 120 HB2 0.04 0.02 0.10 -0.04 2.71 2.83 2nckR1 ASP 120 HB3 0.05 0.08 0.12 -0.04 2.70 2.90 2nckR1 SER 121 H 0.03 0.08 0.01 -0.55 8.46 8.03 2nckR1 SER 121 HA 0.01 0.27 0.71 -0.75 4.49 4.73 2nckR1 SER 121 HB2 0.01 -0.03 0.14 -0.04 3.95 4.03 2nckR1 SER 121 HB3 0.02 0.21 -0.18 -0.04 3.93 3.94 2nckR1 LEU 122 H 0.01 0.26 0.17 -0.55 8.37 8.26 2nckR1 LEU 122 HA 0.01 0.13 0.45 -0.75 4.35 4.18 2nckR1 LEU 122 HB2 0.01 0.02 0.19 -0.04 1.64 1.81 2nckR1 LEU 122 HB3 0.01 0.05 0.03 -0.04 1.64 1.69 2nckR1 LEU 122 HG 0.00 0.01 0.06 -0.04 1.64 1.67 2nckR1 LEU 122 HD13 0.00 0.03 0.00 -0.04 0.93 0.92 2nckR1 LEU 122 HD23 0.00 0.00 0.11 -0.04 0.89 0.96 2nckR1 GLU 123 H 0.01 0.09 -0.07 -0.55 8.60 8.08 2nckR1 GLU 123 HA 0.01 0.14 0.42 -0.75 4.29 4.10 2nckR1 GLU 123 HB2 0.00 0.05 0.11 -0.04 2.09 2.21 2nckR1 GLU 123 HB3 0.01 -0.09 0.08 -0.04 1.99 1.95 2nckR1 GLU 123 HG2 -0.00 0.01 -0.28 -0.04 2.34 2.03 2nckR1 GLU 123 HG3 -0.00 0.05 0.01 -0.04 2.34 2.35 2nckR1 ASN 124 H 0.01 0.02 -0.27 -0.55 8.53 7.75 2nckR1 ASN 124 HA -0.01 0.15 0.53 -0.75 4.76 4.68 2nckR1 ASN 124 HB2 0.02 -0.14 0.15 -0.04 2.88 2.88 2nckR1 ASN 124 HB3 -0.00 0.05 0.09 -0.04 2.79 2.88 2nckR1 ASN 124 HD21 0.01 0.08 0.00 -0.04 7.03 7.09 2nckR1 ASN 124 HD22 0.03 -0.08 0.04 -0.04 7.74 7.69 2nckR1 ALA 125 H 0.03 0.46 -0.13 -0.55 8.40 8.22 2nckR1 ALA 125 HA 0.08 -0.07 0.46 -0.75 4.34 4.05 2nckR1 ALA 125 HB3 0.03 0.06 0.23 -0.04 1.41 1.68 2nckR1 LYS 126 H 0.02 0.45 -0.17 -0.55 8.42 8.16 2nckR1 LYS 126 HA 0.03 0.03 0.36 -0.75 4.32 3.99 2nckR1 LYS 126 HB2 0.01 0.14 0.16 -0.04 1.87 2.14 2nckR1 LYS 126 HB3 0.02 -0.01 0.05 -0.04 1.79 1.81 2nckR1 LYS 126 HG2 0.01 -0.03 0.06 -0.04 1.46 1.47 2nckR1 LYS 126 HG3 0.01 0.18 0.14 -0.04 1.46 1.75 2nckR1 LYS 126 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2nckR1 LYS 126 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 2nckR1 LYS 126 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 2nckR1 LYS 126 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2nckR1 ILE 127 H 0.02 0.22 -0.28 -0.55 8.25 7.66 2nckR1 ILE 127 HA 0.03 0.07 0.46 -0.75 4.18 3.99 2nckR1 ILE 127 HB -0.03 0.05 0.20 -0.04 1.89 2.07 2nckR1 ILE 127 HG12 -0.01 -0.00 0.02 -0.04 1.49 1.46 2nckR1 ILE 127 HG13 -0.00 0.09 0.11 -0.04 1.21 1.36 2nckR1 ILE 127 HG23 -0.06 0.00 -0.10 -0.04 0.93 0.73 2nckR1 ILE 127 HD13 -0.03 -0.03 -0.00 -0.04 0.88 0.77 2nckR1 GLU 128 H 0.06 0.65 0.07 -0.55 8.60 8.84 2nckR1 GLU 128 HA 0.19 0.07 0.42 -0.75 4.29 4.21 2nckR1 GLU 128 HB2 0.23 -0.03 0.13 -0.04 2.09 2.38 2nckR1 GLU 128 HB3 0.52 -0.01 0.00 -0.04 1.99 2.45 2nckR1 GLU 128 HG2 -0.18 0.05 0.04 -0.04 2.34 2.21 2nckR1 GLU 128 HG3 0.03 0.28 0.10 -0.04 2.34 2.71 2nckR1 ILE 129 H 0.15 0.61 -0.16 -0.55 8.25 8.30 2nckR1 ILE 129 HA 0.33 0.02 0.38 -0.75 4.18 4.15 2nckR1 ILE 129 HB 0.09 0.09 0.06 -0.04 1.89 2.09 2nckR1 ILE 129 HG12 0.08 -0.01 -0.17 -0.04 1.49 1.34 2nckR1 ILE 129 HG13 0.12 -0.01 -0.02 -0.04 1.21 1.26 2nckR1 ILE 129 HG23 0.07 0.00 -0.23 -0.04 0.93 0.73 2nckR1 ILE 129 HD13 0.01 -0.04 -0.37 -0.04 0.88 0.43 2nckR1 ALA 130 H 0.11 0.41 -0.15 -0.55 8.40 8.23 2nckR1 ALA 130 HA 0.10 0.13 0.34 -0.75 4.34 4.16 2nckR1 ALA 130 HB3 0.06 -0.00 0.12 -0.04 1.41 1.54 2nckR1 TYR 131 H 0.18 0.28 -0.55 -0.55 8.29 7.65 2nckR1 TYR 131 HA -0.13 -0.00 0.45 -0.75 4.56 4.13 2nckR1 TYR 131 HB2 -0.09 0.09 0.10 -0.04 3.06 3.12 2nckR1 TYR 131 HB3 -0.26 0.15 0.10 -0.04 2.98 2.93 2nckR1 TYR 131 HD2 -1.13 0.01 -0.11 -0.04 7.15 5.89 2nckR1 TYR 131 HE2 -0.28 -0.03 -0.07 -0.04 6.85 6.43 2nckR1 PHE 132 H 0.21 0.35 -0.15 -0.55 8.34 8.19 2nckR1 PHE 132 HA -0.24 0.17 0.91 -0.75 4.62 4.71 2nckR1 PHE 132 HB2 0.01 0.07 0.03 -0.04 3.15 3.22 2nckR1 PHE 132 HB3 -0.58 -0.06 0.00 -0.04 3.06 2.38 2nckR1 PHE 132 HD2 -0.15 0.04 -0.04 -0.04 7.28 7.10 2nckR1 PHE 132 HE2 -0.86 -0.06 -0.08 -0.04 7.38 6.34 2nckR1 PHE 132 HZ -0.33 -0.04 -0.12 -0.04 7.32 6.79 2nckR1 PHE 133 H 0.21 0.57 -0.01 -0.55 8.34 8.56 2nckR1 PHE 133 HA 0.04 0.13 0.89 -0.75 4.62 4.92 2nckR1 PHE 133 HB2 0.04 0.00 -0.12 -0.04 3.15 3.04 2nckR1 PHE 133 HB3 0.01 0.06 -0.14 -0.04 3.06 2.95 2nckR1 PHE 133 HD2 0.07 0.02 -0.13 -0.04 7.28 7.20 2nckR1 PHE 133 HE2 0.01 -0.02 -0.28 -0.04 7.38 7.05 2nckR1 PHE 133 HZ -0.04 0.05 -0.53 -0.04 7.32 6.76 2nckR1 ARG 134 H 0.13 0.12 0.10 -0.55 8.46 8.25 2nckR1 ARG 134 HA 0.05 0.18 0.59 -0.75 4.34 4.40 2nckR1 ARG 134 HB2 0.05 -0.11 -0.06 -0.04 1.90 1.73 2nckR1 ARG 134 HB3 0.03 -0.01 0.10 -0.04 1.80 1.88 2nckR1 ARG 134 HG2 0.01 0.07 -0.02 -0.04 1.67 1.69 2nckR1 ARG 134 HG3 0.03 0.02 0.03 -0.04 1.67 1.71 2nckR1 ARG 134 HD2 0.04 0.00 -0.06 -0.04 3.22 3.16 2nckR1 ARG 134 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 2nckR1 GLU 135 H 0.02 0.17 0.14 -0.55 8.60 8.39 2nckR1 GLU 135 HA -0.01 0.13 0.35 -0.75 4.29 3.99 2nckR1 GLU 135 HB2 0.00 -0.03 0.13 -0.04 2.09 2.14 2nckR1 GLU 135 HB3 -0.02 0.06 0.05 -0.04 1.99 2.03 2nckR1 GLU 135 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 2nckR1 GLU 135 HG3 0.00 0.01 0.04 -0.04 2.34 2.34 2nckR1 THR 136 H 0.01 0.01 -0.26 -0.55 8.28 7.49 2nckR1 THR 136 HA -0.02 0.17 0.42 -0.75 4.39 4.20 2nckR1 THR 136 HB 0.07 0.05 0.10 -0.04 4.32 4.50 2nckR1 THR 136 HG23 0.03 -0.00 0.02 -0.04 1.22 1.22 2nckR1 GLU 137 H -0.01 0.43 -0.66 -0.55 8.60 7.81 2nckR1 GLU 137 HA 0.10 0.19 0.84 -0.75 4.29 4.67 2nckR1 GLU 137 HB2 0.23 0.07 0.06 -0.04 2.09 2.41 2nckR1 GLU 137 HB3 0.26 0.00 0.15 -0.04 1.99 2.36 2nckR1 GLU 137 HG2 0.11 0.07 -0.04 -0.04 2.34 2.44 2nckR1 GLU 137 HG3 0.09 -0.14 -0.12 -0.04 2.34 2.12 2nckR1 ILE 138 H -0.30 0.39 -0.15 -0.55 8.25 7.65 2nckR1 ILE 138 HA -0.24 0.27 0.86 -0.75 4.18 4.32 2nckR1 ILE 138 HB -0.16 0.05 0.12 -0.04 1.89 1.85 2nckR1 ILE 138 HG12 -0.33 -0.01 -0.21 -0.04 1.49 0.90 2nckR1 ILE 138 HG13 -0.10 0.01 -0.22 -0.04 1.21 0.86 2nckR1 ILE 138 HG23 -0.16 -0.04 -0.21 -0.04 0.93 0.49 2nckR1 ILE 138 HD13 -0.07 -0.03 -0.17 -0.04 0.88 0.57 2nckR1 HIS 139 H -0.03 0.84 0.27 -0.55 8.41 8.94 2nckR1 HIS 139 HA 0.01 0.07 0.95 -0.75 4.63 4.91 2nckR1 HIS 139 HB2 0.07 -0.00 0.09 -0.04 3.26 3.38 2nckR1 HIS 139 HB3 0.05 0.02 -0.00 -0.04 3.20 3.23 2nckR1 HIS 139 HD2 0.02 0.05 -0.18 -0.04 6.97 6.82 2nckR1 HIS 139 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.66 2nckR1 SER 140 H 0.03 0.08 0.10 -0.55 8.46 8.12 2nckR1 SER 140 HA -0.18 0.12 0.56 -0.75 4.49 4.25 2nckR1 SER 140 HB2 -0.09 -0.03 0.03 -0.04 3.95 3.82 2nckR1 SER 140 HB3 -0.05 -0.02 0.01 -0.04 3.93 3.83 2nckR1 TYR 141 H -0.54 0.30 0.19 -0.55 8.29 7.68 2nckR1 TYR 141 HA -0.03 0.09 0.55 -0.75 4.56 4.41 2nckR1 TYR 141 HB2 -0.03 0.05 0.05 -0.04 3.06 3.09 2nckR1 TYR 141 HB3 -0.02 0.08 -0.11 -0.04 2.98 2.89 2nckR1 TYR 141 HD2 -0.05 0.21 -0.26 -0.04 7.15 7.01 2nckR1 TYR 141 HE2 -0.02 0.08 0.02 -0.04 6.85 6.88 2nckR1 PRO 142 HA -0.06 0.08 0.63 -0.51 4.44 4.57 2nckR1 PRO 142 HB2 0.06 0.08 -0.09 -0.04 2.28 2.28 2nckR1 PRO 142 HB3 0.02 -0.01 0.05 -0.04 2.02 2.05 2nckR1 PRO 142 HG2 0.09 0.03 0.01 -0.04 2.03 2.13 2nckR1 PRO 142 HG3 0.05 0.02 0.02 -0.04 2.03 2.08 2nckR1 PRO 142 HD2 0.12 0.11 0.20 -0.04 3.68 4.08 2nckR1 PRO 142 HD3 0.05 0.10 0.10 -0.04 3.65 3.86 2nckR1 TYR 143 H 0.10 0.14 0.17 -0.55 8.29 8.15 2nckR1 TYR 143 HA 0.10 0.16 0.74 -0.75 4.56 4.81 2nckR1 TYR 143 HB2 0.01 -0.04 0.19 -0.04 3.06 3.17 2nckR1 TYR 143 HB3 0.03 0.01 -0.00 -0.04 2.98 2.97 2nckR1 TYR 143 HD2 0.07 0.00 0.03 -0.04 7.15 7.21 2nckR1 TYR 143 HE2 0.12 0.01 -0.06 -0.04 6.85 6.87 2nckR1 GLN 144 H 0.19 0.33 0.06 -0.55 8.47 8.51 2nckR1 GLN 144 HA 0.07 0.04 0.45 -0.75 4.36 4.17 2nckR1 GLN 144 HB2 0.05 -0.03 0.01 -0.04 2.15 2.14 2nckR1 GLN 144 HB3 0.07 0.11 -0.09 -0.04 2.02 2.07 2nckR1 GLN 144 HG2 0.11 0.05 -0.29 -0.04 2.40 2.23 2nckR1 GLN 144 HG3 0.07 -0.00 -0.05 -0.04 2.39 2.37 2nckR1 GLN 144 HE21 0.04 -0.01 -0.04 -0.04 6.97 6.91 2nckR1 GLN 144 HE22 0.04 0.00 -0.05 -0.04 7.69 7.65 2nckR1 LYS 145 H 0.03 0.15 0.01 -0.55 8.42 8.06 2nckR1 LYS 145 HA 0.01 0.05 0.18 -0.75 4.32 3.81 2nckR1 LYS 145 HB2 0.03 0.20 -0.13 -0.04 1.87 1.92 2nckR1 LYS 145 HB3 0.01 0.01 0.04 -0.04 1.79 1.82 2nckR1 LYS 145 HG2 0.03 -0.04 -0.24 -0.04 1.46 1.16 2nckR1 LYS 145 HG3 0.02 0.03 -0.07 -0.04 1.46 1.39 2nckR1 LYS 145 HD2 0.01 0.02 0.01 -0.04 1.69 1.70 2nckR1 LYS 145 HD3 0.02 -0.04 0.04 -0.04 1.68 1.66 2nckR1 LYS 145 HE2 0.01 0.00 0.00 -0.04 2.99 2.97 2nckR1 LYS 145 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95