============================================================================= 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 12.601 41.246 -4.815 -99.200 -91.000 HIS 40 0.900 31.772 39.418 -14.781 -99.200 -91.000 PHE 49 1.000 20.688 29.858 -11.331 -99.200 -91.000 TYR 50 0.840 19.829 31.014 -16.085 -99.200 -91.000 HIS 53 0.900 15.604 27.452 -18.818 -99.200 -91.000 PHE 58 1.000 15.391 30.217 -23.874 -99.200 -91.000 PHE 59 1.000 22.520 26.729 -21.800 -99.200 -91.000 PHE 65 1.000 21.437 40.171 -19.888 -99.200 -91.000 PHE 106 1.000 12.748 49.237 -11.798 -99.200 -91.000 HIS 116 0.900 16.280 32.715 -11.754 -99.200 -91.000 TYR 130 0.840 25.174 26.611 -9.473 -99.200 -91.000 PHE 131 1.000 24.665 31.402 -8.278 -99.200 -91.000 PHE 132 1.000 23.593 33.577 -1.678 -99.200 -91.000 HIS 138 0.900 24.497 35.034 8.384 -99.200 -91.000 TYR 140 0.840 17.428 41.033 8.285 -99.200 -91.000 TYR 142 0.840 11.861 43.168 7.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nhkR1 ALA 2 HA -0.00 -0.01 0.17 -0.75 4.34 3.74 1nhkR1 ALA 2 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 1nhkR1 ILE 3 H -0.01 0.11 0.10 -0.55 8.25 7.89 1nhkR1 ILE 3 HA -0.02 0.09 0.35 -0.75 4.18 3.84 1nhkR1 ILE 3 HB -0.03 -0.01 0.14 -0.04 1.89 1.95 1nhkR1 ILE 3 HG12 -0.02 -0.04 0.02 -0.04 1.49 1.40 1nhkR1 ILE 3 HG13 -0.03 0.04 0.00 -0.04 1.21 1.18 1nhkR1 ILE 3 HG23 -0.05 -0.01 -0.16 -0.04 0.93 0.67 1nhkR1 ILE 3 HD13 -0.03 0.01 -0.13 -0.04 0.88 0.69 1nhkR1 GLU 4 H -0.03 0.67 0.46 -0.55 8.60 9.16 1nhkR1 GLU 4 HA -0.02 0.22 0.93 -0.75 4.29 4.66 1nhkR1 GLU 4 HB2 -0.02 -0.18 -0.04 -0.04 2.09 1.82 1nhkR1 GLU 4 HB3 -0.01 0.00 0.13 -0.04 1.99 2.07 1nhkR1 GLU 4 HG2 -0.01 0.11 -0.19 -0.04 2.34 2.20 1nhkR1 GLU 4 HG3 -0.01 0.19 -0.09 -0.04 2.34 2.39 1nhkR1 ARG 5 H -0.02 0.21 0.21 -0.55 8.46 8.31 1nhkR1 ARG 5 HA -0.06 0.46 1.07 -0.75 4.34 5.07 1nhkR1 ARG 5 HB2 -0.03 -0.06 0.05 -0.04 1.90 1.82 1nhkR1 ARG 5 HB3 -0.05 0.04 -0.05 -0.04 1.80 1.70 1nhkR1 ARG 5 HG2 -0.08 0.08 -0.14 -0.04 1.67 1.48 1nhkR1 ARG 5 HG3 -0.06 -0.08 -0.33 -0.04 1.67 1.15 1nhkR1 ARG 5 HD2 -0.05 -0.02 -0.09 -0.04 3.22 3.01 1nhkR1 ARG 5 HD3 -0.08 0.02 -0.13 -0.04 3.22 2.99 1nhkR1 THR 6 H -0.06 0.66 0.34 -0.55 8.28 8.68 1nhkR1 THR 6 HA 0.01 0.08 0.79 -0.75 4.39 4.52 1nhkR1 THR 6 HB -0.02 -0.10 -0.32 -0.04 4.32 3.84 1nhkR1 THR 6 HG23 -0.08 0.06 -0.27 -0.04 1.22 0.90 1nhkR1 LEU 7 H 0.07 0.03 0.22 -0.55 8.37 8.14 1nhkR1 LEU 7 HA 0.06 0.36 1.09 -0.75 4.35 5.10 1nhkR1 LEU 7 HB2 0.23 -0.01 -0.04 -0.04 1.64 1.77 1nhkR1 LEU 7 HB3 0.29 -0.13 0.03 -0.04 1.64 1.79 1nhkR1 LEU 7 HG 0.21 0.11 -0.10 -0.04 1.64 1.83 1nhkR1 LEU 7 HD13 0.38 0.03 -0.13 -0.04 0.93 1.17 1nhkR1 LEU 7 HD23 0.41 -0.02 -0.20 -0.04 0.89 1.04 1nhkR1 SER 8 H 0.04 0.79 0.37 -0.55 8.46 9.11 1nhkR1 SER 8 HA 0.04 0.33 0.98 -0.75 4.49 5.08 1nhkR1 SER 8 HB2 -0.26 -0.02 -0.13 -0.04 3.95 3.49 1nhkR1 SER 8 HB3 -0.15 -0.03 -0.02 -0.04 3.93 3.69 1nhkR1 ILE 9 H 0.16 0.55 0.31 -0.55 8.25 8.72 1nhkR1 ILE 9 HA 0.01 0.35 1.10 -0.75 4.18 4.88 1nhkR1 ILE 9 HB 0.16 -0.10 0.05 -0.04 1.89 1.96 1nhkR1 ILE 9 HG12 -0.17 0.06 -0.08 -0.04 1.49 1.27 1nhkR1 ILE 9 HG13 0.18 -0.09 -0.40 -0.04 1.21 0.85 1nhkR1 ILE 9 HG23 -0.10 0.00 -0.30 -0.04 0.93 0.49 1nhkR1 ILE 9 HD13 -0.47 0.00 -0.12 -0.04 0.88 0.24 1nhkR1 ILE 10 H 0.01 0.66 0.29 -0.55 8.25 8.65 1nhkR1 ILE 10 HA 0.06 0.24 0.97 -0.75 4.18 4.70 1nhkR1 ILE 10 HB -0.01 -0.15 0.26 -0.04 1.89 1.96 1nhkR1 ILE 10 HG12 0.10 0.05 -0.04 -0.04 1.49 1.56 1nhkR1 ILE 10 HG13 0.07 0.04 -0.04 -0.04 1.21 1.24 1nhkR1 ILE 10 HG23 -0.02 0.03 -0.04 -0.04 0.93 0.86 1nhkR1 ILE 10 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.85 1nhkR1 LYS 11 H 0.06 0.61 0.10 -0.55 8.42 8.64 1nhkR1 LYS 11 HA -0.08 0.16 0.43 -0.75 4.32 4.07 1nhkR1 LYS 11 HB2 0.15 -0.16 -0.09 -0.04 1.87 1.74 1nhkR1 LYS 11 HB3 0.01 0.04 0.01 -0.04 1.79 1.81 1nhkR1 LYS 11 HG2 0.09 0.03 -0.19 -0.04 1.46 1.35 1nhkR1 LYS 11 HG3 0.14 0.07 -0.41 -0.04 1.46 1.21 1nhkR1 LYS 11 HD2 0.22 -0.12 -0.33 -0.04 1.69 1.43 1nhkR1 LYS 11 HD3 0.34 0.03 -0.10 -0.04 1.68 1.92 1nhkR1 LYS 11 HE2 0.27 -0.04 -0.17 -0.04 2.99 3.01 1nhkR1 LYS 11 HE3 0.26 0.11 -0.56 -0.04 2.99 2.76 1nhkR1 PRO 12 HA -0.13 0.25 0.38 -0.51 4.44 4.43 1nhkR1 PRO 12 HB2 -0.29 -0.04 0.02 -0.04 2.28 1.94 1nhkR1 PRO 12 HB3 -0.19 0.02 -0.00 -0.04 2.02 1.81 1nhkR1 PRO 12 HG2 -0.65 0.29 0.10 -0.04 2.03 1.73 1nhkR1 PRO 12 HG3 -0.33 0.24 -0.09 -0.04 2.03 1.82 1nhkR1 PRO 12 HD2 -1.01 0.03 0.09 -0.04 3.68 2.76 1nhkR1 PRO 12 HD3 -0.36 0.12 0.17 -0.04 3.65 3.53 1nhkR1 ASP 13 H 0.25 0.09 -0.25 -0.55 8.40 7.94 1nhkR1 ASP 13 HA 0.10 0.10 0.43 -0.75 4.63 4.51 1nhkR1 ASP 13 HB2 0.10 0.10 0.05 -0.04 2.71 2.92 1nhkR1 ASP 13 HB3 0.25 0.00 0.07 -0.04 2.70 2.98 1nhkR1 GLY 14 H 0.04 0.43 -0.26 -0.55 8.43 8.09 1nhkR1 GLY 14 HA2 -0.05 0.08 0.32 -0.51 4.01 3.85 1nhkR1 GLY 14 HA3 -0.03 0.10 0.24 -0.51 4.01 3.80 1nhkR1 LEU 15 H -0.03 0.35 -0.21 -0.55 8.37 7.93 1nhkR1 LEU 15 HA -0.05 -0.06 0.46 -0.75 4.35 3.94 1nhkR1 LEU 15 HB2 -0.06 0.20 0.11 -0.04 1.64 1.85 1nhkR1 LEU 15 HB3 -0.05 -0.01 -0.03 -0.04 1.64 1.51 1nhkR1 LEU 15 HG -0.05 -0.11 -0.07 -0.04 1.64 1.38 1nhkR1 LEU 15 HD13 -0.06 -0.01 -0.14 -0.04 0.93 0.68 1nhkR1 LEU 15 HD23 -0.07 0.03 -0.22 -0.04 0.89 0.60 1nhkR1 GLU 16 H -0.01 0.51 -0.06 -0.55 8.60 8.49 1nhkR1 GLU 16 HA -0.01 0.04 0.41 -0.75 4.29 3.98 1nhkR1 GLU 16 HB2 0.02 0.03 0.10 -0.04 2.09 2.20 1nhkR1 GLU 16 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 1nhkR1 GLU 16 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.30 1nhkR1 GLU 16 HG3 -0.01 0.17 0.08 -0.04 2.34 2.55 1nhkR1 LYS 17 H -0.01 0.33 -0.40 -0.55 8.42 7.78 1nhkR1 LYS 17 HA 0.01 0.11 0.68 -0.75 4.32 4.36 1nhkR1 LYS 17 HB2 -0.03 0.02 0.07 -0.04 1.87 1.89 1nhkR1 LYS 17 HB3 0.01 -0.03 0.10 -0.04 1.79 1.84 1nhkR1 LYS 17 HG2 0.04 -0.03 0.03 -0.04 1.46 1.45 1nhkR1 LYS 17 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.42 1nhkR1 LYS 17 HD2 0.04 -0.04 -0.08 -0.04 1.69 1.57 1nhkR1 LYS 17 HD3 0.09 0.05 0.02 -0.04 1.68 1.80 1nhkR1 LYS 17 HE2 0.05 -0.01 -0.00 -0.04 2.99 2.99 1nhkR1 LYS 17 HE3 0.04 -0.10 -0.00 -0.04 2.99 2.89 1nhkR1 GLY 18 H -0.03 0.39 -0.48 -0.55 8.43 7.76 1nhkR1 GLY 18 HA2 -0.04 0.02 0.34 -0.51 4.01 3.82 1nhkR1 GLY 18 HA3 -0.02 0.06 0.40 -0.51 4.01 3.94 1nhkR1 VAL 19 H -0.11 0.46 -0.07 -0.55 8.24 7.96 1nhkR1 VAL 19 HA -0.12 0.20 0.98 -0.75 4.13 4.44 1nhkR1 VAL 19 HB -0.62 -0.11 0.12 -0.04 2.12 1.46 1nhkR1 VAL 19 HG13 -0.08 0.08 -0.21 -0.04 0.97 0.71 1nhkR1 VAL 19 HG23 -0.47 0.03 -0.05 -0.04 0.95 0.42 1nhkR1 ILE 20 H -0.08 0.20 -0.17 -0.55 8.25 7.65 1nhkR1 ILE 20 HA -0.07 0.08 0.31 -0.75 4.18 3.74 1nhkR1 ILE 20 HB -0.03 -0.01 0.05 -0.04 1.89 1.86 1nhkR1 ILE 20 HG12 -0.04 0.00 -0.06 -0.04 1.49 1.36 1nhkR1 ILE 20 HG13 -0.05 -0.01 0.01 -0.04 1.21 1.12 1nhkR1 ILE 20 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 1nhkR1 ILE 20 HD13 -0.03 0.02 -0.02 -0.04 0.88 0.81 1nhkR1 GLY 21 H -0.04 0.16 -0.15 -0.55 8.43 7.85 1nhkR1 GLY 21 HA2 -0.00 0.07 0.35 -0.51 4.01 3.92 1nhkR1 GLY 21 HA3 -0.02 0.09 0.24 -0.51 4.01 3.82 1nhkR1 LYS 22 H -0.07 0.11 -0.26 -0.55 8.42 7.65 1nhkR1 LYS 22 HA 0.01 0.05 0.36 -0.75 4.32 3.98 1nhkR1 LYS 22 HB2 -0.23 0.11 0.08 -0.04 1.87 1.79 1nhkR1 LYS 22 HB3 0.17 0.04 -0.05 -0.04 1.79 1.91 1nhkR1 LYS 22 HG2 -0.01 -0.07 0.05 -0.04 1.46 1.39 1nhkR1 LYS 22 HG3 0.09 0.08 0.01 -0.04 1.46 1.60 1nhkR1 LYS 22 HD2 0.11 0.04 -0.00 -0.04 1.69 1.79 1nhkR1 LYS 22 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.62 1nhkR1 LYS 22 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 1nhkR1 LYS 22 HE3 0.06 0.05 -0.00 -0.04 2.99 3.06 1nhkR1 ILE 23 H -0.17 0.50 -0.21 -0.55 8.25 7.82 1nhkR1 ILE 23 HA -0.14 0.06 0.43 -0.75 4.18 3.78 1nhkR1 ILE 23 HB -0.09 0.08 0.13 -0.04 1.89 1.97 1nhkR1 ILE 23 HG12 -0.17 -0.02 -0.04 -0.04 1.49 1.22 1nhkR1 ILE 23 HG13 -0.53 0.04 0.00 -0.04 1.21 0.69 1nhkR1 ILE 23 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 1nhkR1 ILE 23 HD13 -0.20 -0.01 -0.10 -0.04 0.88 0.52 1nhkR1 ILE 24 H -0.00 0.55 -0.04 -0.55 8.25 8.21 1nhkR1 ILE 24 HA 0.27 0.01 0.36 -0.75 4.18 4.07 1nhkR1 ILE 24 HB 0.05 0.06 0.14 -0.04 1.89 2.10 1nhkR1 ILE 24 HG12 0.16 -0.03 -0.00 -0.04 1.49 1.57 1nhkR1 ILE 24 HG13 0.08 0.11 0.06 -0.04 1.21 1.42 1nhkR1 ILE 24 HG23 0.12 -0.01 -0.06 -0.04 0.93 0.94 1nhkR1 ILE 24 HD13 0.05 -0.02 -0.07 -0.04 0.88 0.80 1nhkR1 SER 25 H -0.00 0.60 -0.24 -0.55 8.46 8.27 1nhkR1 SER 25 HA 0.04 -0.04 0.38 -0.75 4.49 4.11 1nhkR1 SER 25 HB2 0.00 0.15 0.15 -0.04 3.95 4.21 1nhkR1 SER 25 HB3 0.00 -0.04 -0.02 -0.04 3.93 3.83 1nhkR1 ARG 26 H -0.11 0.45 -0.25 -0.55 8.46 8.01 1nhkR1 ARG 26 HA -0.07 -0.00 0.35 -0.75 4.34 3.87 1nhkR1 ARG 26 HB2 -0.51 0.19 0.15 -0.04 1.90 1.70 1nhkR1 ARG 26 HB3 -0.25 -0.04 0.01 -0.04 1.80 1.48 1nhkR1 ARG 26 HG2 -0.02 0.26 0.10 -0.04 1.67 1.97 1nhkR1 ARG 26 HG3 -0.02 -0.08 -0.00 -0.04 1.67 1.52 1nhkR1 ARG 26 HD2 -0.04 0.06 0.01 -0.04 3.22 3.20 1nhkR1 ARG 26 HD3 -0.03 -0.05 0.01 -0.04 3.22 3.10 1nhkR1 PHE 27 H -0.19 0.37 -0.29 -0.55 8.34 7.68 1nhkR1 PHE 27 HA 0.04 0.01 0.43 -0.75 4.62 4.35 1nhkR1 PHE 27 HB2 0.05 0.14 0.18 -0.04 3.15 3.47 1nhkR1 PHE 27 HB3 0.05 0.02 0.01 -0.04 3.06 3.10 1nhkR1 PHE 27 HD2 0.03 -0.01 -0.08 -0.04 7.28 7.18 1nhkR1 PHE 27 HE2 0.03 -0.03 -0.13 -0.04 7.38 7.22 1nhkR1 PHE 27 HZ 0.04 -0.03 -0.11 -0.04 7.32 7.18 1nhkR1 GLU 28 H 0.17 0.54 0.09 -0.55 8.60 8.86 1nhkR1 GLU 28 HA 0.19 0.08 0.33 -0.75 4.29 4.13 1nhkR1 GLU 28 HB2 0.07 0.03 0.15 -0.04 2.09 2.31 1nhkR1 GLU 28 HB3 0.06 -0.06 0.00 -0.04 1.99 1.95 1nhkR1 GLU 28 HG2 0.23 -0.01 0.07 -0.04 2.34 2.59 1nhkR1 GLU 28 HG3 0.17 0.15 0.08 -0.04 2.34 2.70 1nhkR1 GLU 29 H 0.04 0.70 -0.15 -0.55 8.60 8.64 1nhkR1 GLU 29 HA -0.02 -0.00 0.41 -0.75 4.29 3.92 1nhkR1 GLU 29 HB2 -0.01 -0.08 0.08 -0.04 2.09 2.05 1nhkR1 GLU 29 HB3 -0.00 -0.03 0.08 -0.04 1.99 2.00 1nhkR1 GLU 29 HG2 -0.00 0.23 0.12 -0.04 2.34 2.65 1nhkR1 GLU 29 HG3 0.01 0.01 -0.17 -0.04 2.34 2.14 1nhkR1 LYS 30 H 0.07 0.36 -0.51 -0.55 8.42 7.79 1nhkR1 LYS 30 HA 0.04 0.12 0.75 -0.75 4.32 4.47 1nhkR1 LYS 30 HB2 0.12 0.09 0.12 -0.04 1.87 2.16 1nhkR1 LYS 30 HB3 0.08 -0.10 0.12 -0.04 1.79 1.84 1nhkR1 LYS 30 HG2 0.03 0.06 -0.05 -0.04 1.46 1.46 1nhkR1 LYS 30 HG3 0.05 -0.04 0.01 -0.04 1.46 1.45 1nhkR1 LYS 30 HD2 0.04 -0.06 0.02 -0.04 1.69 1.64 1nhkR1 LYS 30 HD3 0.02 0.03 -0.00 -0.04 1.68 1.69 1nhkR1 LYS 30 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 1nhkR1 LYS 30 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1nhkR1 GLY 31 H 0.08 0.46 -0.33 -0.55 8.43 8.09 1nhkR1 GLY 31 HA2 0.14 0.01 0.29 -0.51 4.01 3.94 1nhkR1 GLY 31 HA3 0.08 0.04 0.57 -0.51 4.01 4.20 1nhkR1 LEU 32 H 0.15 0.56 -0.16 -0.55 8.37 8.37 1nhkR1 LEU 32 HA 0.04 0.14 0.70 -0.75 4.35 4.48 1nhkR1 LEU 32 HB2 0.20 0.01 0.06 -0.04 1.64 1.88 1nhkR1 LEU 32 HB3 -0.02 -0.11 -0.13 -0.04 1.64 1.34 1nhkR1 LEU 32 HG 0.12 0.11 -0.25 -0.04 1.64 1.57 1nhkR1 LEU 32 HD13 0.11 -0.03 -0.22 -0.04 0.93 0.75 1nhkR1 LEU 32 HD23 0.02 0.01 -0.27 -0.04 0.89 0.61 1nhkR1 LYS 33 H -0.02 0.67 0.22 -0.55 8.42 8.73 1nhkR1 LYS 33 HA 0.13 0.17 0.60 -0.75 4.32 4.46 1nhkR1 LYS 33 HB2 -0.27 0.02 0.03 -0.04 1.87 1.62 1nhkR1 LYS 33 HB3 -0.26 -0.05 0.18 -0.04 1.79 1.62 1nhkR1 LYS 33 HG2 -0.50 0.07 -0.36 -0.04 1.46 0.63 1nhkR1 LYS 33 HG3 -0.56 0.02 -0.05 -0.04 1.46 0.83 1nhkR1 LYS 33 HD2 -0.68 -0.12 0.00 -0.04 1.69 0.85 1nhkR1 LYS 33 HD3 -1.79 0.01 -0.00 -0.04 1.68 -0.14 1nhkR1 LYS 33 HE2 -1.73 -0.01 -0.09 -0.04 2.99 1.12 1nhkR1 LYS 33 HE3 -0.87 -0.00 -0.00 -0.04 2.99 2.07 1nhkR1 PRO 34 HA -0.03 0.18 0.67 -0.51 4.44 4.74 1nhkR1 PRO 34 HB2 0.11 0.00 0.14 -0.04 2.28 2.50 1nhkR1 PRO 34 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 1nhkR1 PRO 34 HG2 0.15 -0.00 0.09 -0.04 2.03 2.22 1nhkR1 PRO 34 HG3 0.12 0.04 0.04 -0.04 2.03 2.19 1nhkR1 PRO 34 HD2 0.23 0.07 0.21 -0.04 3.68 4.15 1nhkR1 PRO 34 HD3 0.18 0.30 0.31 -0.04 3.65 4.41 1nhkR1 VAL 35 H -0.09 0.58 0.40 -0.55 8.24 8.58 1nhkR1 VAL 35 HA 0.11 0.32 0.90 -0.75 4.13 4.70 1nhkR1 VAL 35 HB -0.08 -0.13 -0.20 -0.04 2.12 1.67 1nhkR1 VAL 35 HG13 -0.24 0.03 -0.16 -0.04 0.97 0.56 1nhkR1 VAL 35 HG23 -0.14 0.00 -0.19 -0.04 0.95 0.58 1nhkR1 ALA 36 H -0.11 0.30 0.16 -0.55 8.40 8.20 1nhkR1 ALA 36 HA -0.08 0.22 0.60 -0.75 4.34 4.32 1nhkR1 ALA 36 HB3 -0.71 -0.02 -0.01 -0.04 1.41 0.63 1nhkR1 ILE 37 H 0.07 0.35 0.17 -0.55 8.25 8.30 1nhkR1 ILE 37 HA 0.10 0.32 0.83 -0.75 4.18 4.67 1nhkR1 ILE 37 HB 0.06 -0.01 0.04 -0.04 1.89 1.94 1nhkR1 ILE 37 HG12 0.04 0.04 -0.02 -0.04 1.49 1.51 1nhkR1 ILE 37 HG13 0.03 -0.12 -0.67 -0.04 1.21 0.41 1nhkR1 ILE 37 HG23 0.05 -0.02 -0.07 -0.04 0.93 0.84 1nhkR1 ILE 37 HD13 0.05 0.00 -0.07 -0.04 0.88 0.83 1nhkR1 ARG 38 H 0.13 0.60 0.24 -0.55 8.46 8.88 1nhkR1 ARG 38 HA 0.05 0.06 0.60 -0.75 4.34 4.30 1nhkR1 ARG 38 HB2 0.16 0.08 -0.11 -0.04 1.90 1.99 1nhkR1 ARG 38 HB3 -0.05 -0.04 0.03 -0.04 1.80 1.70 1nhkR1 ARG 38 HG2 -0.05 0.11 -0.22 -0.04 1.67 1.47 1nhkR1 ARG 38 HG3 0.01 -0.01 0.12 -0.04 1.67 1.76 1nhkR1 ARG 38 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 1nhkR1 ARG 38 HD3 0.00 0.00 0.02 -0.04 3.22 3.20 1nhkR1 LEU 39 H -0.00 0.15 0.18 -0.55 8.37 8.15 1nhkR1 LEU 39 HA -0.05 0.22 0.96 -0.75 4.35 4.72 1nhkR1 LEU 39 HB2 -0.02 -0.05 0.12 -0.04 1.64 1.66 1nhkR1 LEU 39 HB3 -0.02 -0.02 0.16 -0.04 1.64 1.72 1nhkR1 LEU 39 HG -0.05 0.16 -0.01 -0.04 1.64 1.70 1nhkR1 LEU 39 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 1nhkR1 LEU 39 HD23 -0.03 -0.01 -0.22 -0.04 0.89 0.59 1nhkR1 GLN 40 H -0.10 0.67 0.42 -0.55 8.47 8.92 1nhkR1 GLN 40 HA -0.03 0.12 0.73 -0.75 4.36 4.42 1nhkR1 GLN 40 HB2 -0.11 0.08 -0.29 -0.04 2.15 1.79 1nhkR1 GLN 40 HB3 -0.18 -0.02 -0.06 -0.04 2.02 1.72 1nhkR1 GLN 40 HG2 -0.04 -0.04 -0.41 -0.04 2.40 1.87 1nhkR1 GLN 40 HG3 -0.03 -0.02 0.03 -0.04 2.39 2.33 1nhkR1 GLN 40 HE21 0.05 0.03 -0.04 -0.04 6.97 6.98 1nhkR1 GLN 40 HE22 0.03 -0.06 -0.10 -0.04 7.69 7.52 1nhkR1 HIS 41 H 0.06 0.21 0.12 -0.55 8.41 8.26 1nhkR1 HIS 41 HA -0.07 0.16 0.97 -0.75 4.63 4.93 1nhkR1 HIS 41 HB2 -0.04 -0.03 0.03 -0.04 3.26 3.18 1nhkR1 HIS 41 HB3 -0.03 -0.04 0.14 -0.04 3.20 3.22 1nhkR1 HIS 41 HD2 -0.04 0.16 -0.15 -0.04 6.97 6.90 1nhkR1 HIS 41 HE1 -0.02 -0.01 -0.11 -0.04 7.75 7.57 1nhkR1 LEU 42 H 0.07 0.26 0.08 -0.55 8.37 8.24 1nhkR1 LEU 42 HA 0.06 -0.01 0.46 -0.75 4.35 4.11 1nhkR1 LEU 42 HB2 0.05 0.21 0.07 -0.04 1.64 1.93 1nhkR1 LEU 42 HB3 0.09 -0.07 -0.02 -0.04 1.64 1.61 1nhkR1 LEU 42 HG -0.10 0.04 0.02 -0.04 1.64 1.56 1nhkR1 LEU 42 HD13 -0.04 0.02 -0.06 -0.04 0.93 0.80 1nhkR1 LEU 42 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.68 1nhkR1 SER 43 H 0.05 0.04 0.21 -0.55 8.46 8.21 1nhkR1 SER 43 HA -0.02 0.26 0.69 -0.75 4.49 4.67 1nhkR1 SER 43 HB2 -0.00 -0.02 0.16 -0.04 3.95 4.04 1nhkR1 SER 43 HB3 -0.01 0.15 0.12 -0.04 3.93 4.15 1nhkR1 GLN 44 H 0.02 0.22 0.14 -0.55 8.47 8.30 1nhkR1 GLN 44 HA 0.05 0.15 0.35 -0.75 4.36 4.15 1nhkR1 GLN 44 HB2 0.03 0.10 0.11 -0.04 2.15 2.34 1nhkR1 GLN 44 HB3 0.03 -0.03 0.11 -0.04 2.02 2.09 1nhkR1 GLN 44 HG2 0.06 -0.02 -0.21 -0.04 2.40 2.18 1nhkR1 GLN 44 HG3 0.04 0.01 0.00 -0.04 2.39 2.39 1nhkR1 GLN 44 HE21 0.04 0.03 -0.03 -0.04 6.97 6.97 1nhkR1 GLN 44 HE22 0.06 -0.02 -0.06 -0.04 7.69 7.63 1nhkR1 ALA 45 H 0.04 0.10 -0.15 -0.55 8.40 7.85 1nhkR1 ALA 45 HA 0.08 0.10 0.37 -0.75 4.34 4.14 1nhkR1 ALA 45 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 1nhkR1 GLN 46 H 0.08 0.06 -0.32 -0.55 8.47 7.75 1nhkR1 GLN 46 HA 0.18 0.11 0.44 -0.75 4.36 4.34 1nhkR1 GLN 46 HB2 0.13 0.02 0.16 -0.04 2.15 2.42 1nhkR1 GLN 46 HB3 0.24 0.08 0.00 -0.04 2.02 2.30 1nhkR1 GLN 46 HG2 -0.01 0.10 0.02 -0.04 2.40 2.47 1nhkR1 GLN 46 HG3 0.04 -0.10 0.04 -0.04 2.39 2.32 1nhkR1 GLN 46 HE21 0.00 0.06 0.02 -0.04 6.97 7.01 1nhkR1 GLN 46 HE22 -0.03 0.02 0.01 -0.04 7.69 7.65 1nhkR1 ALA 47 H 0.13 0.51 -0.16 -0.55 8.40 8.33 1nhkR1 ALA 47 HA 0.21 0.04 0.31 -0.75 4.34 4.14 1nhkR1 ALA 47 HB3 0.12 0.03 -0.02 -0.04 1.41 1.50 1nhkR1 GLU 48 H 0.14 0.57 -0.14 -0.55 8.60 8.63 1nhkR1 GLU 48 HA 0.27 0.02 0.30 -0.75 4.29 4.12 1nhkR1 GLU 48 HB2 0.16 0.04 0.08 -0.04 2.09 2.33 1nhkR1 GLU 48 HB3 0.30 -0.03 -0.03 -0.04 1.99 2.19 1nhkR1 GLU 48 HG2 0.08 -0.05 -0.03 -0.04 2.34 2.30 1nhkR1 GLU 48 HG3 0.09 0.33 0.07 -0.04 2.34 2.79 1nhkR1 GLY 49 H 0.18 0.48 -0.28 -0.55 8.43 8.26 1nhkR1 GLY 49 HA2 0.09 -0.01 0.36 -0.51 4.01 3.94 1nhkR1 GLY 49 HA3 0.18 0.08 0.29 -0.51 4.01 4.05 1nhkR1 PHE 50 H 0.11 0.50 -0.21 -0.55 8.34 8.19 1nhkR1 PHE 50 HA -0.83 0.03 0.43 -0.75 4.62 3.50 1nhkR1 PHE 50 HB2 -0.40 0.06 0.07 -0.04 3.15 2.84 1nhkR1 PHE 50 HB3 -0.29 0.07 0.09 -0.04 3.06 2.88 1nhkR1 PHE 50 HD2 -1.24 0.03 -0.11 -0.04 7.28 5.93 1nhkR1 PHE 50 HE2 -0.58 -0.02 -0.06 -0.04 7.38 6.68 1nhkR1 PHE 50 HZ -0.15 -0.06 -0.13 -0.04 7.32 6.94 1nhkR1 TYR 51 H 0.22 0.60 -0.19 -0.55 8.29 8.38 1nhkR1 TYR 51 HA -0.01 0.12 0.82 -0.75 4.56 4.74 1nhkR1 TYR 51 HB2 0.19 0.15 0.05 -0.04 3.06 3.40 1nhkR1 TYR 51 HB3 0.38 -0.13 0.14 -0.04 2.98 3.32 1nhkR1 TYR 51 HD2 0.20 0.02 -0.04 -0.04 7.15 7.29 1nhkR1 TYR 51 HE2 0.14 -0.00 -0.07 -0.04 6.85 6.88 1nhkR1 ALA 52 H 0.01 0.37 -0.54 -0.55 8.40 7.69 1nhkR1 ALA 52 HA 0.07 0.07 0.30 -0.75 4.34 4.02 1nhkR1 ALA 52 HB3 -0.03 0.02 0.09 -0.04 1.41 1.44 1nhkR1 VAL 53 H -0.09 0.16 -0.25 -0.55 8.24 7.52 1nhkR1 VAL 53 HA -0.13 0.05 0.34 -0.75 4.13 3.63 1nhkR1 VAL 53 HB -0.29 0.02 0.02 -0.04 2.12 1.82 1nhkR1 VAL 53 HG13 -0.25 -0.00 -0.05 -0.04 0.97 0.63 1nhkR1 VAL 53 HG23 -0.13 0.00 0.04 -0.04 0.95 0.82 1nhkR1 HIS 54 H 0.10 0.55 -0.39 -0.55 8.41 8.13 1nhkR1 HIS 54 HA -0.04 0.15 0.79 -0.75 4.63 4.77 1nhkR1 HIS 54 HB2 0.31 0.15 0.05 -0.04 3.26 3.74 1nhkR1 HIS 54 HB3 -0.03 -0.13 0.16 -0.04 3.20 3.16 1nhkR1 HIS 54 HD2 0.20 -0.00 -0.03 -0.04 6.97 7.09 1nhkR1 HIS 54 HE1 0.26 0.01 -0.02 -0.04 7.75 7.95 1nhkR1 LYS 55 H -0.26 0.70 -0.18 -0.55 8.42 8.13 1nhkR1 LYS 55 HA -1.91 0.01 0.42 -0.75 4.32 2.09 1nhkR1 LYS 55 HB2 -0.70 -0.06 0.10 -0.04 1.87 1.18 1nhkR1 LYS 55 HB3 -0.72 0.05 0.16 -0.04 1.79 1.24 1nhkR1 LYS 55 HG2 -0.23 0.23 0.12 -0.04 1.46 1.54 1nhkR1 LYS 55 HG3 -0.25 -0.05 -0.11 -0.04 1.46 1.02 1nhkR1 LYS 55 HD2 -0.18 -0.05 -0.02 -0.04 1.69 1.41 1nhkR1 LYS 55 HD3 -0.16 0.00 0.03 -0.04 1.68 1.51 1nhkR1 LYS 55 HE2 -0.10 0.01 -0.02 -0.04 2.99 2.84 1nhkR1 LYS 55 HE3 -0.11 -0.02 -0.03 -0.04 2.99 2.78 1nhkR1 ALA 56 H -0.20 0.15 -0.31 -0.55 8.40 7.50 1nhkR1 ALA 56 HA -0.14 0.14 0.53 -0.75 4.34 4.11 1nhkR1 ALA 56 HB3 -0.09 0.00 0.07 -0.04 1.41 1.35 1nhkR1 ARG 57 H -0.20 0.49 -0.56 -0.55 8.46 7.64 1nhkR1 ARG 57 HA -0.17 0.18 0.78 -0.75 4.34 4.38 1nhkR1 ARG 57 HB2 -0.34 0.29 0.21 -0.04 1.90 2.02 1nhkR1 ARG 57 HB3 -1.34 -0.28 0.02 -0.04 1.80 0.16 1nhkR1 ARG 57 HG2 -0.10 -0.02 0.04 -0.04 1.67 1.55 1nhkR1 ARG 57 HG3 -0.13 -0.00 0.09 -0.04 1.67 1.59 1nhkR1 ARG 57 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.07 1nhkR1 ARG 57 HD3 0.10 -0.00 -0.01 -0.04 3.22 3.27 1nhkR1 PRO 58 HA -0.03 0.16 0.49 -0.51 4.44 4.55 1nhkR1 PRO 58 HB2 0.05 0.02 0.03 -0.04 2.28 2.34 1nhkR1 PRO 58 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 1nhkR1 PRO 58 HG2 0.14 -0.02 0.09 -0.04 2.03 2.19 1nhkR1 PRO 58 HG3 0.05 0.07 0.09 -0.04 2.03 2.20 1nhkR1 PRO 58 HD2 -0.07 0.08 0.27 -0.04 3.68 3.91 1nhkR1 PRO 58 HD3 -0.04 0.23 0.18 -0.04 3.65 3.98 1nhkR1 PHE 59 H -0.57 0.12 -0.23 -0.55 8.34 7.11 1nhkR1 PHE 59 HA 0.02 0.18 0.75 -0.75 4.62 4.82 1nhkR1 PHE 59 HB2 -0.03 -0.02 0.07 -0.04 3.15 3.13 1nhkR1 PHE 59 HB3 -0.01 0.03 0.02 -0.04 3.06 3.06 1nhkR1 PHE 59 HD2 -0.04 -0.02 -0.15 -0.04 7.28 7.03 1nhkR1 PHE 59 HE2 -0.18 0.03 -0.02 -0.04 7.38 7.17 1nhkR1 PHE 59 HZ -0.11 0.02 -0.00 -0.04 7.32 7.18 1nhkR1 PHE 60 H -0.21 0.33 -0.30 -0.55 8.34 7.61 1nhkR1 PHE 60 HA -0.05 0.01 0.26 -0.75 4.62 4.09 1nhkR1 PHE 60 HB2 -0.19 0.31 0.16 -0.04 3.15 3.38 1nhkR1 PHE 60 HB3 -0.09 0.06 0.12 -0.04 3.06 3.11 1nhkR1 PHE 60 HD2 0.03 -0.02 -0.21 -0.04 7.28 7.04 1nhkR1 PHE 60 HE2 0.10 0.08 -0.20 -0.04 7.38 7.32 1nhkR1 PHE 60 HZ 0.08 0.02 -0.06 -0.04 7.32 7.32 1nhkR1 LYS 61 H 0.15 0.23 -0.22 -0.55 8.42 8.02 1nhkR1 LYS 61 HA -0.02 0.05 0.33 -0.75 4.32 3.92 1nhkR1 LYS 61 HB2 0.10 0.06 0.09 -0.04 1.87 2.08 1nhkR1 LYS 61 HB3 0.05 0.03 -0.01 -0.04 1.79 1.82 1nhkR1 LYS 61 HG2 0.05 -0.01 -0.01 -0.04 1.46 1.44 1nhkR1 LYS 61 HG3 0.09 -0.01 0.04 -0.04 1.46 1.54 1nhkR1 LYS 61 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 1nhkR1 LYS 61 HD3 0.06 -0.00 -0.00 -0.04 1.68 1.69 1nhkR1 LYS 61 HE2 0.08 0.02 0.02 -0.04 2.99 3.08 1nhkR1 LYS 61 HE3 0.05 0.01 0.00 -0.04 2.99 3.02 1nhkR1 ASP 62 H 0.05 0.22 -0.21 -0.55 8.40 7.91 1nhkR1 ASP 62 HA 0.03 0.05 0.45 -0.75 4.63 4.41 1nhkR1 ASP 62 HB2 0.07 0.10 0.11 -0.04 2.71 2.95 1nhkR1 ASP 62 HB3 0.03 -0.02 0.04 -0.04 2.70 2.71 1nhkR1 LEU 63 H 0.02 0.55 -0.16 -0.55 8.37 8.23 1nhkR1 LEU 63 HA 0.04 0.02 0.38 -0.75 4.35 4.03 1nhkR1 LEU 63 HB2 0.07 -0.03 -0.01 -0.04 1.64 1.63 1nhkR1 LEU 63 HB3 -0.19 0.21 0.16 -0.04 1.64 1.78 1nhkR1 LEU 63 HG -0.47 0.00 -0.21 -0.04 1.64 0.92 1nhkR1 LEU 63 HD13 -0.27 -0.01 0.01 -0.04 0.93 0.61 1nhkR1 LEU 63 HD23 -0.46 -0.01 -0.05 -0.04 0.89 0.33 1nhkR1 VAL 64 H -0.24 0.58 -0.11 -0.55 8.24 7.92 1nhkR1 VAL 64 HA -0.05 0.00 0.27 -0.75 4.13 3.59 1nhkR1 VAL 64 HB -0.17 0.12 0.10 -0.04 2.12 2.13 1nhkR1 VAL 64 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.76 1nhkR1 VAL 64 HG23 -0.60 0.04 -0.10 -0.04 0.95 0.24 1nhkR1 GLN 65 H -0.01 0.45 -0.16 -0.55 8.47 8.21 1nhkR1 GLN 65 HA 0.03 0.01 0.32 -0.75 4.36 3.97 1nhkR1 GLN 65 HB2 0.05 0.07 0.16 -0.04 2.15 2.38 1nhkR1 GLN 65 HB3 0.06 -0.02 -0.00 -0.04 2.02 2.01 1nhkR1 GLN 65 HG2 0.02 0.11 0.07 -0.04 2.40 2.56 1nhkR1 GLN 65 HG3 0.03 -0.03 0.00 -0.04 2.39 2.35 1nhkR1 GLN 65 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.88 1nhkR1 GLN 65 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.60 1nhkR1 PHE 66 H 0.16 0.56 -0.18 -0.55 8.34 8.33 1nhkR1 PHE 66 HA -0.01 0.02 0.49 -0.75 4.62 4.38 1nhkR1 PHE 66 HB2 -0.02 -0.04 0.09 -0.04 3.15 3.15 1nhkR1 PHE 66 HB3 -0.03 0.15 0.18 -0.04 3.06 3.32 1nhkR1 PHE 66 HD2 -0.02 0.05 0.03 -0.04 7.28 7.31 1nhkR1 PHE 66 HE2 -0.00 -0.01 0.00 -0.04 7.38 7.33 1nhkR1 PHE 66 HZ -0.00 -0.26 0.00 -0.04 7.32 7.02 1nhkR1 MET 67 H 0.01 0.61 -0.07 -0.55 8.47 8.47 1nhkR1 MET 67 HA -0.35 0.00 0.44 -0.75 4.52 3.85 1nhkR1 MET 67 HB2 0.05 0.05 0.07 -0.04 2.15 2.29 1nhkR1 MET 67 HB3 0.05 -0.08 0.07 -0.04 2.03 2.02 1nhkR1 MET 67 HG2 0.05 0.17 0.04 -0.04 2.63 2.86 1nhkR1 MET 67 HG3 0.33 -0.07 -0.05 -0.04 2.56 2.73 1nhkR1 MET 67 HE3 0.06 -0.01 -0.06 -0.04 2.10 2.05 1nhkR1 ILE 68 H -0.03 0.31 -0.54 -0.55 8.25 7.44 1nhkR1 ILE 68 HA 0.06 0.21 0.94 -0.75 4.18 4.63 1nhkR1 ILE 68 HB 0.10 -0.02 0.10 -0.04 1.89 2.03 1nhkR1 ILE 68 HG12 0.03 0.33 0.05 -0.04 1.49 1.86 1nhkR1 ILE 68 HG13 0.05 0.09 -0.16 -0.04 1.21 1.15 1nhkR1 ILE 68 HG23 0.06 -0.04 -0.45 -0.04 0.93 0.46 1nhkR1 ILE 68 HD13 0.03 -0.08 -0.08 -0.04 0.88 0.71 1nhkR1 SER 69 H -0.10 0.34 -0.16 -0.55 8.46 8.00 1nhkR1 SER 69 HA 0.04 0.01 0.45 -0.75 4.49 4.24 1nhkR1 SER 69 HB2 0.05 -0.10 0.14 -0.04 3.95 4.00 1nhkR1 SER 69 HB3 0.06 0.12 0.23 -0.04 3.93 4.30 1nhkR1 GLY 70 H -0.26 0.30 -0.22 -0.55 8.43 7.70 1nhkR1 GLY 70 HA2 -0.33 0.09 0.46 -0.51 4.01 3.72 1nhkR1 GLY 70 HA3 -0.20 -0.00 0.35 -0.51 4.01 3.65 1nhkR1 PRO 71 HA -0.30 0.10 0.78 -0.51 4.44 4.51 1nhkR1 PRO 71 HB2 -0.10 0.05 -0.03 -0.04 2.28 2.16 1nhkR1 PRO 71 HB3 -0.10 -0.03 -0.02 -0.04 2.02 1.82 1nhkR1 PRO 71 HG2 -0.11 -0.00 0.04 -0.04 2.03 1.92 1nhkR1 PRO 71 HG3 -0.08 0.02 0.03 -0.04 2.03 1.96 1nhkR1 PRO 71 HD2 -0.16 0.09 0.23 -0.04 3.68 3.79 1nhkR1 PRO 71 HD3 -0.25 0.12 0.10 -0.04 3.65 3.58 1nhkR1 VAL 72 H -0.14 0.67 0.48 -0.55 8.24 8.70 1nhkR1 VAL 72 HA -0.12 0.21 0.77 -0.75 4.13 4.24 1nhkR1 VAL 72 HB -0.13 0.08 0.08 -0.04 2.12 2.10 1nhkR1 VAL 72 HG13 -0.18 -0.01 -0.08 -0.04 0.97 0.66 1nhkR1 VAL 72 HG23 -0.22 -0.01 -0.06 -0.04 0.95 0.62 1nhkR1 VAL 73 H -0.07 0.46 0.27 -0.55 8.24 8.35 1nhkR1 VAL 73 HA -0.05 0.17 0.99 -0.75 4.13 4.48 1nhkR1 VAL 73 HB -0.01 -0.07 0.18 -0.04 2.12 2.19 1nhkR1 VAL 73 HG13 0.02 0.00 -0.17 -0.04 0.97 0.79 1nhkR1 VAL 73 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.79 1nhkR1 LEU 74 H -0.08 0.75 0.28 -0.55 8.37 8.78 1nhkR1 LEU 74 HA -0.08 0.13 0.90 -0.75 4.35 4.54 1nhkR1 LEU 74 HB2 -0.12 0.02 0.15 -0.04 1.64 1.65 1nhkR1 LEU 74 HB3 -0.17 0.01 0.00 -0.04 1.64 1.44 1nhkR1 LEU 74 HG -0.38 -0.02 -0.04 -0.04 1.64 1.16 1nhkR1 LEU 74 HD13 -0.76 0.00 -0.05 -0.04 0.93 0.08 1nhkR1 LEU 74 HD23 -0.94 -0.01 -0.07 -0.04 0.89 -0.17 1nhkR1 MET 75 H 0.10 0.64 0.39 -0.55 8.47 9.05 1nhkR1 MET 75 HA 0.04 0.26 0.87 -0.75 4.52 4.94 1nhkR1 MET 75 HB2 -0.03 -0.08 -0.03 -0.04 2.15 1.97 1nhkR1 MET 75 HB3 -0.04 0.06 0.05 -0.04 2.03 2.06 1nhkR1 MET 75 HG2 0.05 0.05 -0.13 -0.04 2.63 2.55 1nhkR1 MET 75 HG3 0.04 -0.04 -0.49 -0.04 2.56 2.03 1nhkR1 MET 75 HE3 0.15 -0.01 -0.17 -0.04 2.10 2.03 1nhkR1 VAL 76 H -0.23 0.54 0.32 -0.55 8.24 8.32 1nhkR1 VAL 76 HA -0.11 0.25 1.03 -0.75 4.13 4.55 1nhkR1 VAL 76 HB -0.34 -0.06 0.06 -0.04 2.12 1.74 1nhkR1 VAL 76 HG13 -0.13 0.00 -0.17 -0.04 0.97 0.63 1nhkR1 VAL 76 HG23 -0.56 -0.00 -0.18 -0.04 0.95 0.17 1nhkR1 LEU 77 H -0.12 0.62 0.28 -0.55 8.37 8.60 1nhkR1 LEU 77 HA -0.12 0.30 0.77 -0.75 4.35 4.55 1nhkR1 LEU 77 HB2 -0.18 -0.09 -0.05 -0.04 1.64 1.28 1nhkR1 LEU 77 HB3 -0.17 0.03 -0.19 -0.04 1.64 1.26 1nhkR1 LEU 77 HG -0.31 -0.07 -0.32 -0.04 1.64 0.91 1nhkR1 LEU 77 HD13 -0.99 0.00 -0.17 -0.04 0.93 -0.26 1nhkR1 LEU 77 HD23 -0.24 0.04 -0.27 -0.04 0.89 0.38 1nhkR1 GLU 78 H -0.10 0.57 0.26 -0.55 8.60 8.78 1nhkR1 GLU 78 HA -0.08 0.31 1.14 -0.75 4.29 4.91 1nhkR1 GLU 78 HB2 -0.12 -0.04 -0.11 -0.04 2.09 1.77 1nhkR1 GLU 78 HB3 -0.16 0.05 0.12 -0.04 1.99 1.96 1nhkR1 GLU 78 HG2 -0.11 -0.02 -0.17 -0.04 2.34 2.00 1nhkR1 GLU 78 HG3 -0.08 0.01 -0.06 -0.04 2.34 2.16 1nhkR1 GLY 79 H -0.05 0.52 0.40 -0.55 8.43 8.76 1nhkR1 GLY 79 HA2 -0.03 0.06 0.41 -0.51 4.01 3.94 1nhkR1 GLY 79 HA3 -0.01 0.27 0.58 -0.51 4.01 4.34 1nhkR1 GLU 80 H 0.00 0.23 0.15 -0.55 8.60 8.44 1nhkR1 GLU 80 HA -0.01 0.17 0.40 -0.75 4.29 4.09 1nhkR1 GLU 80 HB2 0.01 0.04 0.16 -0.04 2.09 2.26 1nhkR1 GLU 80 HB3 0.01 0.05 -0.04 -0.04 1.99 1.97 1nhkR1 GLU 80 HG2 0.00 -0.05 0.03 -0.04 2.34 2.29 1nhkR1 GLU 80 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 1nhkR1 ASN 81 H -0.00 0.72 0.37 -0.55 8.53 9.07 1nhkR1 ASN 81 HA 0.00 -0.01 0.36 -0.75 4.76 4.35 1nhkR1 ASN 81 HB2 0.01 0.19 -0.07 -0.04 2.88 2.97 1nhkR1 ASN 81 HB3 0.01 -0.13 0.18 -0.04 2.79 2.81 1nhkR1 ASN 81 HD21 0.00 0.04 -0.05 -0.04 7.03 6.99 1nhkR1 ASN 81 HD22 0.01 0.01 -0.30 -0.04 7.74 7.42 1nhkR1 ALA 82 H -0.01 0.29 -0.26 -0.55 8.40 7.88 1nhkR1 ALA 82 HA 0.00 0.14 0.07 -0.75 4.34 3.80 1nhkR1 ALA 82 HB3 -0.03 -0.01 -0.23 -0.04 1.41 1.10 1nhkR1 VAL 83 H -0.01 0.08 -0.29 -0.55 8.24 7.47 1nhkR1 VAL 83 HA -0.01 0.08 0.26 -0.75 4.13 3.71 1nhkR1 VAL 83 HB 0.00 -0.04 -0.04 -0.04 2.12 2.00 1nhkR1 VAL 83 HG13 0.01 -0.01 -0.38 -0.04 0.97 0.55 1nhkR1 VAL 83 HG23 0.00 -0.03 -0.11 -0.04 0.95 0.76 1nhkR1 LEU 84 H 0.01 0.11 -0.24 -0.55 8.37 7.70 1nhkR1 LEU 84 HA 0.02 0.09 0.44 -0.75 4.35 4.14 1nhkR1 LEU 84 HB2 0.01 -0.06 0.06 -0.04 1.64 1.60 1nhkR1 LEU 84 HB3 0.01 0.12 0.09 -0.04 1.64 1.83 1nhkR1 LEU 84 HG 0.02 0.04 -0.21 -0.04 1.64 1.45 1nhkR1 LEU 84 HD13 0.02 -0.01 0.03 -0.04 0.93 0.92 1nhkR1 LEU 84 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1nhkR1 ALA 85 H 0.02 0.59 -0.05 -0.55 8.40 8.41 1nhkR1 ALA 85 HA 0.04 0.02 0.35 -0.75 4.34 3.99 1nhkR1 ALA 85 HB3 0.04 0.03 -0.02 -0.04 1.41 1.42 1nhkR1 ASN 86 H 0.03 0.58 -0.33 -0.55 8.53 8.26 1nhkR1 ASN 86 HA 0.15 0.02 0.32 -0.75 4.76 4.49 1nhkR1 ASN 86 HB2 -0.04 0.04 0.01 -0.04 2.88 2.84 1nhkR1 ASN 86 HB3 -0.00 0.15 0.08 -0.04 2.79 2.97 1nhkR1 ASN 86 HD21 -0.07 0.02 0.01 -0.04 7.03 6.95 1nhkR1 ASN 86 HD22 -0.05 -0.04 -0.04 -0.04 7.74 7.57 1nhkR1 ARG 87 H 0.03 0.39 -0.20 -0.55 8.46 8.13 1nhkR1 ARG 87 HA 0.05 0.01 0.33 -0.75 4.34 3.97 1nhkR1 ARG 87 HB2 0.03 0.10 0.15 -0.04 1.90 2.13 1nhkR1 ARG 87 HB3 0.03 -0.07 -0.01 -0.04 1.80 1.71 1nhkR1 ARG 87 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.58 1nhkR1 ARG 87 HG3 0.01 0.10 0.03 -0.04 1.67 1.77 1nhkR1 ARG 87 HD2 0.02 -0.00 0.04 -0.04 3.22 3.23 1nhkR1 ARG 87 HD3 0.02 -0.05 -0.07 -0.04 3.22 3.08 1nhkR1 ASP 88 H 0.05 0.47 -0.28 -0.55 8.40 8.09 1nhkR1 ASP 88 HA 0.03 -0.03 0.40 -0.75 4.63 4.28 1nhkR1 ASP 88 HB2 0.04 0.18 0.15 -0.04 2.71 3.04 1nhkR1 ASP 88 HB3 0.03 -0.03 -0.04 -0.04 2.70 2.62 1nhkR1 ILE 89 H 0.09 0.53 -0.09 -0.55 8.25 8.23 1nhkR1 ILE 89 HA 0.03 0.06 0.40 -0.75 4.18 3.92 1nhkR1 ILE 89 HB 0.23 0.06 0.09 -0.04 1.89 2.24 1nhkR1 ILE 89 HG12 0.06 -0.01 -0.01 -0.04 1.49 1.49 1nhkR1 ILE 89 HG13 0.09 0.12 0.06 -0.04 1.21 1.45 1nhkR1 ILE 89 HG23 -0.09 -0.02 -0.13 -0.04 0.93 0.64 1nhkR1 ILE 89 HD13 0.22 -0.02 -0.12 -0.04 0.88 0.92 1nhkR1 MET 90 H 0.11 0.54 -0.17 -0.55 8.47 8.40 1nhkR1 MET 90 HA 0.09 -0.09 0.46 -0.75 4.52 4.22 1nhkR1 MET 90 HB2 0.08 0.10 0.05 -0.04 2.15 2.34 1nhkR1 MET 90 HB3 0.08 -0.01 -0.09 -0.04 2.03 1.98 1nhkR1 MET 90 HG2 0.21 -0.08 -0.09 -0.04 2.63 2.63 1nhkR1 MET 90 HG3 0.19 0.23 -0.06 -0.04 2.56 2.87 1nhkR1 MET 90 HE3 0.01 0.01 -0.19 -0.04 2.10 1.89 1nhkR1 GLY 91 H 0.04 0.45 -0.22 -0.55 8.43 8.16 1nhkR1 GLY 91 HA2 0.02 0.04 0.31 -0.51 4.01 3.87 1nhkR1 GLY 91 HA3 0.02 0.02 0.56 -0.51 4.01 4.10 1nhkR1 ALA 92 H 0.01 0.01 0.08 -0.55 8.40 7.95 1nhkR1 ALA 92 HA 0.02 0.02 0.34 -0.75 4.34 3.95 1nhkR1 ALA 92 HB3 0.00 0.01 -0.15 -0.04 1.41 1.23 1nhkR1 THR 93 H 0.01 0.07 0.12 -0.55 8.28 7.94 1nhkR1 THR 93 HA 0.02 0.16 0.31 -0.75 4.39 4.13 1nhkR1 THR 93 HB -0.01 -0.09 0.07 -0.04 4.32 4.26 1nhkR1 THR 93 HG23 -0.03 0.00 -0.01 -0.04 1.22 1.13 1nhkR1 ASN 94 H -0.01 0.01 -0.31 -0.55 8.53 7.68 1nhkR1 ASN 94 HA -0.04 0.15 0.68 -0.75 4.76 4.79 1nhkR1 ASN 94 HB2 -0.04 0.03 0.04 -0.04 2.88 2.87 1nhkR1 ASN 94 HB3 -0.02 -0.04 0.10 -0.04 2.79 2.78 1nhkR1 ASN 94 HD21 -0.03 0.04 -0.01 -0.04 7.03 6.99 1nhkR1 ASN 94 HD22 -0.03 0.03 -0.00 -0.04 7.74 7.70 1nhkR1 PRO 95 HA -0.00 0.09 0.12 -0.51 4.44 4.14 1nhkR1 PRO 95 HB2 -0.02 0.00 -0.27 -0.04 2.28 1.96 1nhkR1 PRO 95 HB3 -0.00 0.31 -0.17 -0.04 2.02 2.12 1nhkR1 PRO 95 HG2 -0.02 -0.02 -0.40 -0.04 2.03 1.54 1nhkR1 PRO 95 HG3 0.00 0.11 -0.09 -0.04 2.03 2.01 1nhkR1 PRO 95 HD2 -0.03 -0.10 -0.11 -0.04 3.68 3.40 1nhkR1 PRO 95 HD3 -0.03 0.35 0.12 -0.04 3.65 4.06 1nhkR1 ALA 96 H -0.02 -0.01 -0.46 -0.55 8.40 7.36 1nhkR1 ALA 96 HA -0.02 0.15 0.33 -0.75 4.34 4.05 1nhkR1 ALA 96 HB3 -0.02 -0.02 0.00 -0.04 1.41 1.33 1nhkR1 GLN 97 H -0.01 0.22 -0.27 -0.55 8.47 7.86 1nhkR1 GLN 97 HA -0.01 0.13 0.53 -0.75 4.36 4.26 1nhkR1 GLN 97 HB2 -0.01 0.02 0.02 -0.04 2.15 2.14 1nhkR1 GLN 97 HB3 -0.00 -0.04 0.09 -0.04 2.02 2.03 1nhkR1 GLN 97 HG2 -0.01 0.04 -0.03 -0.04 2.40 2.36 1nhkR1 GLN 97 HG3 -0.01 -0.08 -0.06 -0.04 2.39 2.20 1nhkR1 GLN 97 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 1nhkR1 GLN 97 HE22 -0.00 0.04 0.01 -0.04 7.69 7.69 1nhkR1 ALA 98 H -0.01 0.30 -0.57 -0.55 8.40 7.57 1nhkR1 ALA 98 HA -0.00 -0.24 0.50 -0.75 4.34 3.85 1nhkR1 ALA 98 HB3 -0.00 0.09 -0.03 -0.04 1.41 1.42 1nhkR1 ALA 99 H -0.00 -0.04 0.21 -0.55 8.40 8.02 1nhkR1 ALA 99 HA -0.01 0.10 0.42 -0.75 4.34 4.09 1nhkR1 ALA 99 HB3 -0.00 0.00 0.12 -0.04 1.41 1.49 1nhkR1 GLU 100 H -0.02 0.06 0.16 -0.55 8.60 8.26 1nhkR1 GLU 100 HA -0.04 0.09 0.41 -0.75 4.29 3.99 1nhkR1 GLU 100 HB2 -0.03 0.02 0.05 -0.04 2.09 2.09 1nhkR1 GLU 100 HB3 -0.03 0.04 0.12 -0.04 1.99 2.08 1nhkR1 GLU 100 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 1nhkR1 GLU 100 HG3 -0.02 -0.06 0.15 -0.04 2.34 2.37 1nhkR1 GLY 101 H -0.06 0.14 0.13 -0.55 8.43 8.10 1nhkR1 GLY 101 HA2 -0.07 -0.00 0.32 -0.51 4.01 3.75 1nhkR1 GLY 101 HA3 -0.04 0.07 0.36 -0.51 4.01 3.89 1nhkR1 THR 102 H -0.04 0.27 -0.44 -0.55 8.28 7.52 1nhkR1 THR 102 HA -0.02 0.26 0.65 -0.75 4.39 4.53 1nhkR1 THR 102 HB 0.01 0.09 -0.45 -0.04 4.32 3.93 1nhkR1 THR 102 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.09 1nhkR1 ILE 103 H 0.01 0.70 0.28 -0.55 8.25 8.69 1nhkR1 ILE 103 HA 0.09 0.04 0.35 -0.75 4.18 3.90 1nhkR1 ILE 103 HB 0.07 0.05 0.18 -0.04 1.89 2.15 1nhkR1 ILE 103 HG12 0.04 -0.04 -0.00 -0.04 1.49 1.45 1nhkR1 ILE 103 HG13 -0.05 0.12 0.03 -0.04 1.21 1.27 1nhkR1 ILE 103 HG23 0.21 -0.02 -0.17 -0.04 0.93 0.91 1nhkR1 ILE 103 HD13 -0.29 -0.02 -0.11 -0.04 0.88 0.43 1nhkR1 ARG 104 H 0.04 0.64 0.03 -0.55 8.46 8.62 1nhkR1 ARG 104 HA 0.08 -0.07 0.36 -0.75 4.34 3.96 1nhkR1 ARG 104 HB2 0.03 0.09 0.04 -0.04 1.90 2.02 1nhkR1 ARG 104 HB3 0.02 -0.08 -0.06 -0.04 1.80 1.65 1nhkR1 ARG 104 HG2 0.06 0.05 0.09 -0.04 1.67 1.84 1nhkR1 ARG 104 HG3 0.08 -0.13 0.04 -0.04 1.67 1.62 1nhkR1 ARG 104 HD2 0.05 0.14 -0.40 -0.04 3.22 2.96 1nhkR1 ARG 104 HD3 0.03 0.18 -0.22 -0.04 3.22 3.17 1nhkR1 LYS 105 H -0.02 0.11 -0.40 -0.55 8.42 7.55 1nhkR1 LYS 105 HA -0.03 0.14 0.35 -0.75 4.32 4.02 1nhkR1 LYS 105 HB2 -0.03 0.06 -0.17 -0.04 1.87 1.68 1nhkR1 LYS 105 HB3 -0.06 -0.04 0.02 -0.04 1.79 1.68 1nhkR1 LYS 105 HG2 -0.05 -0.14 -0.19 -0.04 1.46 1.04 1nhkR1 LYS 105 HG3 -0.07 -0.04 -0.23 -0.04 1.46 1.08 1nhkR1 LYS 105 HD2 -0.04 0.05 0.04 -0.04 1.69 1.71 1nhkR1 LYS 105 HD3 -0.03 0.18 -0.05 -0.04 1.68 1.74 1nhkR1 LYS 105 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.89 1nhkR1 LYS 105 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1nhkR1 ASP 106 H -0.16 0.42 -0.24 -0.55 8.40 7.87 1nhkR1 ASP 106 HA -0.24 0.09 0.53 -0.75 4.63 4.25 1nhkR1 ASP 106 HB2 -0.67 0.08 0.02 -0.04 2.71 2.10 1nhkR1 ASP 106 HB3 -0.86 -0.07 -0.01 -0.04 2.70 1.72 1nhkR1 PHE 107 H -0.04 0.39 -0.08 -0.55 8.34 8.05 1nhkR1 PHE 107 HA -0.01 0.24 1.09 -0.75 4.62 5.18 1nhkR1 PHE 107 HB2 -0.00 0.03 -0.08 -0.04 3.15 3.05 1nhkR1 PHE 107 HB3 0.00 -0.10 -0.06 -0.04 3.06 2.86 1nhkR1 PHE 107 HD2 -0.02 0.04 -0.04 -0.04 7.28 7.22 1nhkR1 PHE 107 HE2 -0.04 -0.01 -0.11 -0.04 7.38 7.19 1nhkR1 PHE 107 HZ -0.03 -0.04 -0.10 -0.04 7.32 7.10 1nhkR1 ALA 108 H 0.09 0.27 0.07 -0.55 8.40 8.28 1nhkR1 ALA 108 HA 0.08 -0.04 0.53 -0.75 4.34 4.16 1nhkR1 ALA 108 HB3 0.04 0.06 0.10 -0.04 1.41 1.57 1nhkR1 THR 109 H 0.00 0.33 0.34 -0.55 8.28 8.41 1nhkR1 THR 109 HA -0.00 0.26 0.85 -0.75 4.39 4.74 1nhkR1 THR 109 HB -0.02 -0.05 0.05 -0.04 4.32 4.26 1nhkR1 THR 109 HG23 0.01 0.03 -0.03 -0.04 1.22 1.19 1nhkR1 SER 110 H -0.05 0.37 0.18 -0.55 8.46 8.42 1nhkR1 SER 110 HA -0.05 0.21 0.68 -0.75 4.49 4.58 1nhkR1 SER 110 HB2 -0.07 -0.06 0.15 -0.04 3.95 3.92 1nhkR1 SER 110 HB3 -0.06 0.18 -0.18 -0.04 3.93 3.82 1nhkR1 ILE 111 H -0.07 0.15 0.14 -0.55 8.25 7.92 1nhkR1 ILE 111 HA -0.06 0.29 0.43 -0.75 4.18 4.09 1nhkR1 ILE 111 HB -0.08 -0.04 0.12 -0.04 1.89 1.85 1nhkR1 ILE 111 HG12 -0.19 0.00 -0.12 -0.04 1.49 1.14 1nhkR1 ILE 111 HG13 -0.10 0.19 -0.04 -0.04 1.21 1.22 1nhkR1 ILE 111 HG23 -0.12 -0.00 -0.05 -0.04 0.93 0.71 1nhkR1 ILE 111 HD13 -0.14 -0.02 -0.05 -0.04 0.88 0.63 1nhkR1 ASP 112 H -0.13 -0.02 -0.20 -0.55 8.40 7.51 1nhkR1 ASP 112 HA -0.15 0.16 0.62 -0.75 4.63 4.51 1nhkR1 ASP 112 HB2 -0.24 0.06 -0.03 -0.04 2.71 2.45 1nhkR1 ASP 112 HB3 -0.14 0.00 0.03 -0.04 2.70 2.55 1nhkR1 LYS 113 H -0.20 -0.02 -0.27 -0.55 8.42 7.38 1nhkR1 LYS 113 HA -0.39 0.17 0.79 -0.75 4.32 4.14 1nhkR1 LYS 113 HB2 -0.17 -0.07 0.21 -0.04 1.87 1.80 1nhkR1 LYS 113 HB3 -0.15 0.02 0.17 -0.04 1.79 1.79 1nhkR1 LYS 113 HG2 -1.32 0.08 -0.11 -0.04 1.46 0.07 1nhkR1 LYS 113 HG3 -0.47 -0.07 -0.10 -0.04 1.46 0.78 1nhkR1 LYS 113 HD2 -0.16 0.01 0.01 -0.04 1.69 1.51 1nhkR1 LYS 113 HD3 -0.14 0.01 0.01 -0.04 1.68 1.52 1nhkR1 LYS 113 HE2 -0.32 0.02 -0.03 -0.04 2.99 2.62 1nhkR1 LYS 113 HE3 -0.21 -0.02 -0.03 -0.04 2.99 2.68 1nhkR1 ASN 114 H 0.04 0.34 -0.34 -0.55 8.53 8.01 1nhkR1 ASN 114 HA 0.03 0.15 1.03 -0.75 4.76 5.22 1nhkR1 ASN 114 HB2 0.04 0.02 0.22 -0.04 2.88 3.12 1nhkR1 ASN 114 HB3 -0.01 0.10 0.09 -0.04 2.79 2.93 1nhkR1 ASN 114 HD21 0.05 -0.12 0.10 -0.04 7.03 7.02 1nhkR1 ASN 114 HD22 0.02 0.26 0.23 -0.04 7.74 8.20 1nhkR1 THR 115 H 0.14 0.01 -0.35 -0.55 8.28 7.53 1nhkR1 THR 115 HA 0.12 -0.15 0.31 -0.75 4.39 3.92 1nhkR1 THR 115 HB 0.12 0.17 -0.24 -0.04 4.32 4.33 1nhkR1 THR 115 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.06 1nhkR1 VAL 116 H 0.12 0.77 0.18 -0.55 8.24 8.76 1nhkR1 VAL 116 HA 0.14 0.24 1.04 -0.75 4.13 4.79 1nhkR1 VAL 116 HB 0.17 0.03 0.03 -0.04 2.12 2.31 1nhkR1 VAL 116 HG13 0.15 -0.01 -0.11 -0.04 0.97 0.96 1nhkR1 VAL 116 HG23 0.13 -0.00 -0.06 -0.04 0.95 0.98 1nhkR1 HIS 117 H 0.21 0.48 0.39 -0.55 8.41 8.94 1nhkR1 HIS 117 HA 0.17 0.18 0.74 -0.75 4.63 4.96 1nhkR1 HIS 117 HB2 0.28 0.05 -0.01 -0.04 3.26 3.53 1nhkR1 HIS 117 HB3 0.17 -0.05 0.05 -0.04 3.20 3.33 1nhkR1 HIS 117 HD2 0.22 -0.06 -0.41 -0.04 6.97 6.67 1nhkR1 HIS 117 HE1 0.20 -0.07 -0.10 -0.04 7.75 7.74 1nhkR1 GLY 118 H -0.52 0.33 0.13 -0.55 8.43 7.83 1nhkR1 GLY 118 HA2 -0.15 0.38 0.84 -0.51 4.01 4.57 1nhkR1 GLY 118 HA3 -0.11 0.05 0.27 -0.51 4.01 3.71 1nhkR1 SER 119 H -0.03 0.34 0.22 -0.55 8.46 8.46 1nhkR1 SER 119 HA 0.09 0.02 0.43 -0.75 4.49 4.28 1nhkR1 SER 119 HB2 0.03 0.01 0.14 -0.04 3.95 4.09 1nhkR1 SER 119 HB3 0.06 -0.08 0.04 -0.04 3.93 3.91 1nhkR1 ASP 120 H 0.06 0.07 0.21 -0.55 8.40 8.19 1nhkR1 ASP 120 HA 0.02 0.29 0.73 -0.75 4.63 4.92 1nhkR1 ASP 120 HB2 0.05 0.02 0.15 -0.04 2.71 2.88 1nhkR1 ASP 120 HB3 0.07 0.08 0.11 -0.04 2.70 2.92 1nhkR1 SER 121 H 0.02 0.12 -0.03 -0.55 8.46 8.03 1nhkR1 SER 121 HA 0.01 0.25 0.68 -0.75 4.49 4.68 1nhkR1 SER 121 HB2 0.01 -0.03 0.12 -0.04 3.95 4.01 1nhkR1 SER 121 HB3 0.01 0.21 -0.19 -0.04 3.93 3.93 1nhkR1 LEU 122 H 0.01 0.25 0.16 -0.55 8.37 8.24 1nhkR1 LEU 122 HA 0.01 0.13 0.44 -0.75 4.35 4.17 1nhkR1 LEU 122 HB2 0.00 0.03 0.15 -0.04 1.64 1.78 1nhkR1 LEU 122 HB3 0.00 0.02 0.14 -0.04 1.64 1.76 1nhkR1 LEU 122 HG 0.00 0.01 -0.04 -0.04 1.64 1.57 1nhkR1 LEU 122 HD13 -0.00 -0.00 0.11 -0.04 0.93 0.99 1nhkR1 LEU 122 HD23 -0.00 0.03 0.02 -0.04 0.89 0.90 1nhkR1 GLU 123 H 0.00 0.10 -0.05 -0.55 8.60 8.11 1nhkR1 GLU 123 HA 0.00 0.14 0.42 -0.75 4.29 4.09 1nhkR1 GLU 123 HB2 -0.00 -0.06 0.08 -0.04 2.09 2.07 1nhkR1 GLU 123 HB3 -0.01 0.08 -0.02 -0.04 1.99 2.00 1nhkR1 GLU 123 HG2 -0.00 0.05 0.05 -0.04 2.34 2.40 1nhkR1 GLU 123 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.32 1nhkR1 ASN 124 H 0.00 0.03 -0.28 -0.55 8.53 7.74 1nhkR1 ASN 124 HA -0.02 0.14 0.53 -0.75 4.76 4.65 1nhkR1 ASN 124 HB2 0.02 -0.10 0.14 -0.04 2.88 2.90 1nhkR1 ASN 124 HB3 0.00 0.03 0.06 -0.04 2.79 2.84 1nhkR1 ASN 124 HD21 -0.02 0.08 0.01 -0.04 7.03 7.06 1nhkR1 ASN 124 HD22 0.02 -0.08 0.06 -0.04 7.74 7.69 1nhkR1 ALA 125 H 0.02 0.43 -0.13 -0.55 8.40 8.18 1nhkR1 ALA 125 HA 0.08 -0.07 0.45 -0.75 4.34 4.05 1nhkR1 ALA 125 HB3 0.03 0.06 0.22 -0.04 1.41 1.68 1nhkR1 LYS 126 H 0.02 0.43 -0.17 -0.55 8.42 8.15 1nhkR1 LYS 126 HA 0.04 0.03 0.37 -0.75 4.32 4.00 1nhkR1 LYS 126 HB2 0.01 0.14 0.17 -0.04 1.87 2.15 1nhkR1 LYS 126 HB3 0.02 -0.01 0.05 -0.04 1.79 1.81 1nhkR1 LYS 126 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 1nhkR1 LYS 126 HG3 0.01 0.16 0.14 -0.04 1.46 1.73 1nhkR1 LYS 126 HD2 0.00 -0.04 0.02 -0.04 1.69 1.64 1nhkR1 LYS 126 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 1nhkR1 LYS 126 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1nhkR1 LYS 126 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1nhkR1 ILE 127 H 0.02 0.27 -0.23 -0.55 8.25 7.76 1nhkR1 ILE 127 HA 0.03 0.07 0.47 -0.75 4.18 4.00 1nhkR1 ILE 127 HB -0.03 0.05 0.22 -0.04 1.89 2.09 1nhkR1 ILE 127 HG12 -0.01 0.00 0.03 -0.04 1.49 1.47 1nhkR1 ILE 127 HG13 -0.00 -0.01 0.05 -0.04 1.21 1.21 1nhkR1 ILE 127 HG23 -0.07 -0.00 -0.09 -0.04 0.93 0.73 1nhkR1 ILE 127 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.78 1nhkR1 GLU 128 H 0.06 0.66 0.06 -0.55 8.60 8.83 1nhkR1 GLU 128 HA 0.18 0.06 0.37 -0.75 4.29 4.14 1nhkR1 GLU 128 HB2 0.22 -0.03 0.13 -0.04 2.09 2.37 1nhkR1 GLU 128 HB3 0.51 -0.02 -0.00 -0.04 1.99 2.44 1nhkR1 GLU 128 HG2 -0.28 0.05 0.03 -0.04 2.34 2.10 1nhkR1 GLU 128 HG3 -0.02 0.17 0.09 -0.04 2.34 2.54 1nhkR1 ILE 129 H 0.15 0.65 -0.14 -0.55 8.25 8.37 1nhkR1 ILE 129 HA 0.36 0.02 0.40 -0.75 4.18 4.21 1nhkR1 ILE 129 HB 0.10 0.09 0.07 -0.04 1.89 2.11 1nhkR1 ILE 129 HG12 0.10 -0.01 -0.16 -0.04 1.49 1.38 1nhkR1 ILE 129 HG13 0.13 -0.02 -0.04 -0.04 1.21 1.24 1nhkR1 ILE 129 HG23 0.09 0.00 -0.22 -0.04 0.93 0.76 1nhkR1 ILE 129 HD13 0.01 -0.04 -0.36 -0.04 0.88 0.45 1nhkR1 ALA 130 H 0.12 0.44 -0.13 -0.55 8.40 8.28 1nhkR1 ALA 130 HA 0.10 0.15 0.39 -0.75 4.34 4.23 1nhkR1 ALA 130 HB3 0.06 -0.01 0.10 -0.04 1.41 1.53 1nhkR1 TYR 131 H 0.19 0.30 -0.49 -0.55 8.29 7.73 1nhkR1 TYR 131 HA -0.12 -0.00 0.46 -0.75 4.56 4.14 1nhkR1 TYR 131 HB2 -0.09 0.09 0.09 -0.04 3.06 3.12 1nhkR1 TYR 131 HB3 -0.26 0.13 0.10 -0.04 2.98 2.91 1nhkR1 TYR 131 HD2 -1.09 0.01 -0.10 -0.04 7.15 5.93 1nhkR1 TYR 131 HE2 -0.25 -0.03 -0.06 -0.04 6.85 6.48 1nhkR1 PHE 132 H 0.20 0.32 -0.18 -0.55 8.34 8.13 1nhkR1 PHE 132 HA -0.23 0.16 0.83 -0.75 4.62 4.62 1nhkR1 PHE 132 HB2 -0.09 0.07 0.02 -0.04 3.15 3.11 1nhkR1 PHE 132 HB3 -0.67 -0.05 -0.00 -0.04 3.06 2.29 1nhkR1 PHE 132 HD2 -0.12 0.05 -0.03 -0.04 7.28 7.14 1nhkR1 PHE 132 HE2 -0.75 -0.06 -0.08 -0.04 7.38 6.44 1nhkR1 PHE 132 HZ -0.28 -0.04 -0.12 -0.04 7.32 6.84 1nhkR1 PHE 133 H 0.20 0.57 0.00 -0.55 8.34 8.56 1nhkR1 PHE 133 HA 0.05 0.13 0.93 -0.75 4.62 4.98 1nhkR1 PHE 133 HB2 0.05 0.01 -0.11 -0.04 3.15 3.06 1nhkR1 PHE 133 HB3 0.01 0.06 -0.13 -0.04 3.06 2.96 1nhkR1 PHE 133 HD2 0.07 0.02 -0.11 -0.04 7.28 7.22 1nhkR1 PHE 133 HE2 0.02 -0.02 -0.29 -0.04 7.38 7.06 1nhkR1 PHE 133 HZ -0.03 0.06 -0.55 -0.04 7.32 6.75 1nhkR1 ARG 134 H 0.14 0.12 0.10 -0.55 8.46 8.27 1nhkR1 ARG 134 HA 0.05 0.17 0.58 -0.75 4.34 4.38 1nhkR1 ARG 134 HB2 0.05 -0.09 -0.04 -0.04 1.90 1.79 1nhkR1 ARG 134 HB3 0.03 -0.04 0.09 -0.04 1.80 1.85 1nhkR1 ARG 134 HG2 0.02 0.06 -0.01 -0.04 1.67 1.70 1nhkR1 ARG 134 HG3 0.04 0.03 0.02 -0.04 1.67 1.72 1nhkR1 ARG 134 HD2 0.05 0.00 -0.05 -0.04 3.22 3.17 1nhkR1 ARG 134 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 1nhkR1 GLU 135 H 0.02 0.17 0.14 -0.55 8.60 8.39 1nhkR1 GLU 135 HA -0.01 0.13 0.35 -0.75 4.29 4.00 1nhkR1 GLU 135 HB2 0.00 -0.04 0.13 -0.04 2.09 2.14 1nhkR1 GLU 135 HB3 -0.02 0.05 0.04 -0.04 1.99 2.03 1nhkR1 GLU 135 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 1nhkR1 GLU 135 HG3 0.00 0.01 0.04 -0.04 2.34 2.34 1nhkR1 THR 136 H 0.01 0.01 -0.28 -0.55 8.28 7.47 1nhkR1 THR 136 HA -0.03 0.18 0.47 -0.75 4.39 4.26 1nhkR1 THR 136 HB 0.07 0.05 0.10 -0.04 4.32 4.50 1nhkR1 THR 136 HG23 0.03 -0.00 0.01 -0.04 1.22 1.21 1nhkR1 GLU 137 H -0.01 0.44 -0.60 -0.55 8.60 7.87 1nhkR1 GLU 137 HA 0.10 0.18 0.82 -0.75 4.29 4.63 1nhkR1 GLU 137 HB2 0.22 0.08 0.08 -0.04 2.09 2.42 1nhkR1 GLU 137 HB3 0.26 0.01 0.16 -0.04 1.99 2.37 1nhkR1 GLU 137 HG2 0.12 0.07 -0.02 -0.04 2.34 2.47 1nhkR1 GLU 137 HG3 0.09 -0.14 -0.10 -0.04 2.34 2.14 1nhkR1 ILE 138 H -0.32 0.35 -0.23 -0.55 8.25 7.50 1nhkR1 ILE 138 HA -0.25 0.27 0.89 -0.75 4.18 4.34 1nhkR1 ILE 138 HB -0.17 0.05 0.11 -0.04 1.89 1.84 1nhkR1 ILE 138 HG12 -0.34 -0.01 -0.22 -0.04 1.49 0.87 1nhkR1 ILE 138 HG13 -0.11 0.01 -0.25 -0.04 1.21 0.81 1nhkR1 ILE 138 HG23 -0.17 -0.04 -0.21 -0.04 0.93 0.47 1nhkR1 ILE 138 HD13 -0.06 -0.03 -0.18 -0.04 0.88 0.58 1nhkR1 HIS 139 H -0.04 0.85 0.28 -0.55 8.41 8.95 1nhkR1 HIS 139 HA 0.00 0.07 0.96 -0.75 4.63 4.91 1nhkR1 HIS 139 HB2 0.06 0.00 0.09 -0.04 3.26 3.38 1nhkR1 HIS 139 HB3 0.05 0.03 -0.00 -0.04 3.20 3.23 1nhkR1 HIS 139 HD2 0.02 0.05 -0.20 -0.04 6.97 6.80 1nhkR1 HIS 139 HE1 0.02 -0.04 -0.03 -0.04 7.75 7.65 1nhkR1 SER 140 H 0.02 0.08 0.10 -0.55 8.46 8.12 1nhkR1 SER 140 HA -0.21 0.13 0.58 -0.75 4.49 4.23 1nhkR1 SER 140 HB2 -0.10 -0.03 0.03 -0.04 3.95 3.80 1nhkR1 SER 140 HB3 -0.06 -0.02 0.01 -0.04 3.93 3.82 1nhkR1 TYR 141 H -0.58 0.30 0.20 -0.55 8.29 7.65 1nhkR1 TYR 141 HA -0.04 0.09 0.53 -0.75 4.56 4.39 1nhkR1 TYR 141 HB2 -0.03 0.06 0.07 -0.04 3.06 3.11 1nhkR1 TYR 141 HB3 -0.03 0.08 -0.09 -0.04 2.98 2.91 1nhkR1 TYR 141 HD2 -0.06 0.20 -0.28 -0.04 7.15 6.97 1nhkR1 TYR 141 HE2 -0.04 0.07 0.01 -0.04 6.85 6.84 1nhkR1 PRO 142 HA -0.06 0.08 0.65 -0.51 4.44 4.61 1nhkR1 PRO 142 HB2 0.06 0.10 -0.09 -0.04 2.28 2.31 1nhkR1 PRO 142 HB3 0.03 -0.01 0.05 -0.04 2.02 2.05 1nhkR1 PRO 142 HG2 0.10 0.04 -0.01 -0.04 2.03 2.11 1nhkR1 PRO 142 HG3 0.05 0.02 0.02 -0.04 2.03 2.08 1nhkR1 PRO 142 HD2 0.13 0.11 0.20 -0.04 3.68 4.08 1nhkR1 PRO 142 HD3 0.06 0.10 0.12 -0.04 3.65 3.88 1nhkR1 TYR 143 H 0.10 0.13 0.17 -0.55 8.29 8.15 1nhkR1 TYR 143 HA 0.11 0.16 0.80 -0.75 4.56 4.87 1nhkR1 TYR 143 HB2 0.02 -0.04 0.19 -0.04 3.06 3.18 1nhkR1 TYR 143 HB3 0.04 -0.00 0.02 -0.04 2.98 2.99 1nhkR1 TYR 143 HD2 0.08 0.01 0.04 -0.04 7.15 7.24 1nhkR1 TYR 143 HE2 0.12 0.01 -0.06 -0.04 6.85 6.88 1nhkR1 GLN 144 H 0.20 0.34 0.11 -0.55 8.47 8.57 1nhkR1 GLN 144 HA 0.07 0.02 0.34 -0.75 4.36 4.04 1nhkR1 GLN 144 HB2 0.05 0.04 -0.01 -0.04 2.15 2.19 1nhkR1 GLN 144 HB3 0.07 0.11 0.10 -0.04 2.02 2.25 1nhkR1 GLN 144 HG2 0.11 -0.03 -0.59 -0.04 2.40 1.85 1nhkR1 GLN 144 HG3 0.07 0.01 -0.11 -0.04 2.39 2.32 1nhkR1 GLN 144 HE21 0.04 -0.02 -0.05 -0.04 6.97 6.89 1nhkR1 GLN 144 HE22 0.05 0.01 -0.07 -0.04 7.69 7.63 1nhkR1 LYS 145 H 0.03 0.14 0.02 -0.55 8.42 8.06 1nhkR1 LYS 145 HA 0.02 0.23 0.57 -0.75 4.32 4.39 1nhkR1 LYS 145 HB2 0.01 0.00 0.09 -0.04 1.87 1.93 1nhkR1 LYS 145 HB3 0.01 0.03 0.06 -0.04 1.79 1.85 1nhkR1 LYS 145 HG2 -0.00 -0.04 -0.12 -0.04 1.46 1.25 1nhkR1 LYS 145 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.42 1nhkR1 LYS 145 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.65 1nhkR1 LYS 145 HD3 0.00 0.06 -0.04 -0.04 1.68 1.66 1nhkR1 LYS 145 HE2 -0.04 0.01 -0.07 -0.04 2.99 2.84 1nhkR1 LYS 145 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.89