============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 27 1.000 50.097 8.445 20.330 -99.200 -91.000 PHE 29 1.000 56.580 10.963 20.574 -99.200 -91.000 TRP 33 1.040 57.192 2.099 27.069 -99.200 -91.000 TRP6 33 1.020 57.834 -0.128 27.638 -99.200 -91.000 TRP 36 1.040 62.431 3.741 14.859 -99.200 -91.000 TRP6 36 1.020 61.345 4.802 13.100 -99.200 -91.000 TRP 47 1.040 62.216 -4.058 18.557 -99.200 -91.000 TRP6 47 1.020 64.001 -4.699 19.912 -99.200 -91.000 HIS 58 0.900 62.475 9.846 27.384 -99.200 -91.000 HIS 61 0.900 66.082 -2.991 26.120 -99.200 -91.000 TYR 62 0.840 69.671 0.789 19.767 -99.200 -91.000 PHE 70 1.000 70.152 0.445 11.574 -99.200 -91.000 TYR 82 0.840 63.391 12.452 15.464 -99.200 -91.000 TYR 96 0.840 64.466 -0.001 8.254 -99.200 -91.000 TYR 97 0.840 56.032 -1.471 8.573 -99.200 -91.000 TRP 101 1.040 50.271 2.422 25.078 -99.200 -91.000 TRP6 101 1.020 50.160 4.652 25.738 -99.200 -91.000 PHE 103 1.000 56.190 -3.940 19.390 -99.200 -91.000 TYR 105 0.840 48.153 4.051 19.304 -99.200 -91.000 TRP 106 1.040 51.973 -1.555 14.424 -99.200 -91.000 TRP6 106 1.020 53.858 -2.763 13.758 -99.200 -91.000 TYR 125 0.840 56.293 5.204 -21.705 -99.200 -91.000 TYR 148 0.840 59.442 2.306 -10.681 -99.200 -91.000 PHE 149 1.000 67.084 0.744 -7.760 -99.200 -91.000 TRP 157 1.040 44.359 4.736 -12.154 -99.200 -91.000 TRP6 157 1.020 44.511 5.002 -14.472 -99.200 -91.000 HIS 167 0.900 42.536 -4.994 -10.076 -99.200 -91.000 PHE 169 1.000 48.171 -5.494 -12.395 -99.200 -91.000 TYR 178 0.840 62.080 -2.106 -8.441 -99.200 -91.000 TRP 191 1.040 38.431 7.673 -21.531 -99.200 -91.000 TRP6 191 1.020 38.852 6.012 -23.123 -99.200 -91.000 HIS 202 0.900 61.011 7.311 -8.696 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v7nK1 GLU 1 HA -0.02 -0.02 0.10 -0.75 4.29 3.59 1v7nK1 VAL 2 H -0.11 0.19 0.09 -0.55 8.24 7.86 1v7nK1 VAL 2 HA -0.05 0.19 0.62 -0.75 4.13 4.13 1v7nK1 VAL 2 HB -0.33 0.31 0.24 -0.04 2.12 2.30 1v7nK1 VAL 2 HG13 -0.30 -0.03 0.10 -0.04 0.97 0.71 1v7nK1 VAL 2 HG23 -1.33 -0.03 -0.16 -0.04 0.95 -0.61 1v7nK1 LYS 3 H 0.02 0.24 0.12 -0.55 8.42 8.24 1v7nK1 LYS 3 HA -0.03 0.24 0.99 -0.75 4.32 4.76 1v7nK1 LYS 3 HB2 0.01 0.09 -0.27 -0.04 1.87 1.65 1v7nK1 LYS 3 HB3 0.03 -0.11 -0.04 -0.04 1.79 1.64 1v7nK1 LYS 3 HG2 0.04 0.01 -0.14 -0.04 1.46 1.33 1v7nK1 LYS 3 HG3 0.03 0.04 -0.06 -0.04 1.46 1.43 1v7nK1 LYS 3 HD2 0.03 -0.06 -0.20 -0.04 1.69 1.42 1v7nK1 LYS 3 HD3 0.03 -0.01 -0.18 -0.04 1.68 1.49 1v7nK1 LYS 3 HE2 0.02 0.04 -0.08 -0.04 2.99 2.93 1v7nK1 LYS 3 HE3 0.02 -0.00 -0.08 -0.04 2.99 2.88 1v7nK1 LEU 4 H 0.05 0.27 0.17 -0.55 8.37 8.31 1v7nK1 LEU 4 HA 0.07 0.41 0.62 -0.75 4.35 4.70 1v7nK1 LEU 4 HB2 0.08 -0.12 -0.06 -0.04 1.64 1.50 1v7nK1 LEU 4 HB3 0.05 0.02 -0.00 -0.04 1.64 1.67 1v7nK1 LEU 4 HG 0.06 0.13 -0.73 -0.04 1.64 1.06 1v7nK1 LEU 4 HD13 0.07 0.00 -0.42 -0.04 0.93 0.54 1v7nK1 LEU 4 HD23 0.13 -0.01 -0.21 -0.04 0.89 0.77 1v7nK1 GLU 5 H 0.05 0.55 0.22 -0.55 8.60 8.88 1v7nK1 GLU 5 HA 0.07 0.13 0.86 -0.75 4.29 4.60 1v7nK1 GLU 5 HB2 0.04 0.01 -0.02 -0.04 2.09 2.08 1v7nK1 GLU 5 HB3 0.05 -0.07 0.10 -0.04 1.99 2.02 1v7nK1 GLU 5 HG2 0.04 -0.00 -0.07 -0.04 2.34 2.26 1v7nK1 GLU 5 HG3 0.05 0.05 0.01 -0.04 2.34 2.41 1v7nK1 GLU 6 H 0.11 0.14 0.21 -0.55 8.60 8.52 1v7nK1 GLU 6 HA 0.17 0.62 1.34 -0.75 4.29 5.67 1v7nK1 GLU 6 HB2 0.16 0.03 0.00 -0.04 2.09 2.24 1v7nK1 GLU 6 HB3 0.27 0.04 0.07 -0.04 1.99 2.34 1v7nK1 GLU 6 HG2 0.16 0.10 -0.13 -0.04 2.34 2.43 1v7nK1 GLU 6 HG3 0.15 -0.05 -0.04 -0.04 2.34 2.36 1v7nK1 SER 7 H 0.14 0.94 0.56 -0.55 8.46 9.56 1v7nK1 SER 7 HA 0.05 0.15 0.75 -0.75 4.49 4.69 1v7nK1 SER 7 HB2 0.05 0.02 0.01 -0.04 3.95 3.99 1v7nK1 SER 7 HB3 0.08 0.02 0.06 -0.04 3.93 4.05 1v7nK1 GLY 8 H 0.02 0.25 0.17 -0.55 8.43 8.33 1v7nK1 GLY 8 HA2 -0.01 0.14 0.36 -0.51 4.01 3.98 1v7nK1 GLY 8 HA3 -0.02 -0.03 0.82 -0.51 4.01 4.27 1v7nK1 GLY 9 H -0.07 0.01 -0.09 -0.55 8.43 7.73 1v7nK1 GLY 9 HA2 -0.04 -0.04 0.23 -0.51 4.01 3.66 1v7nK1 GLY 9 HA3 -0.01 -0.05 -0.05 -0.51 4.01 3.39 1v7nK1 GLY 10 H -0.02 0.27 0.37 -0.55 8.43 8.50 1v7nK1 GLY 10 HA2 -0.03 0.06 0.36 -0.51 4.01 3.90 1v7nK1 GLY 10 HA3 -0.02 0.16 0.90 -0.51 4.01 4.54 1v7nK1 LEU 11 H 0.01 0.18 0.18 -0.55 8.37 8.20 1v7nK1 LEU 11 HA 0.06 0.40 0.69 -0.75 4.35 4.75 1v7nK1 LEU 11 HB2 0.06 -0.03 0.19 -0.04 1.64 1.82 1v7nK1 LEU 11 HB3 0.05 -0.03 0.06 -0.04 1.64 1.67 1v7nK1 LEU 11 HG 0.20 -0.02 -0.07 -0.04 1.64 1.70 1v7nK1 LEU 11 HD13 0.08 0.05 -0.07 -0.04 0.93 0.94 1v7nK1 LEU 11 HD23 0.21 -0.01 -0.03 -0.04 0.89 1.01 1v7nK1 VAL 12 H 0.04 0.50 0.26 -0.55 8.24 8.50 1v7nK1 VAL 12 HA 0.01 0.13 0.43 -0.75 4.13 3.94 1v7nK1 VAL 12 HB -0.00 0.01 -0.30 -0.04 2.12 1.78 1v7nK1 VAL 12 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.75 1v7nK1 VAL 12 HG23 -0.02 -0.01 -0.37 -0.04 0.95 0.51 1v7nK1 GLN 13 H 0.01 0.12 0.07 -0.55 8.47 8.12 1v7nK1 GLN 13 HA 0.02 0.07 0.25 -0.75 4.36 3.95 1v7nK1 GLN 13 HB2 0.00 0.11 0.01 -0.04 2.15 2.23 1v7nK1 GLN 13 HB3 0.00 -0.00 0.06 -0.04 2.02 2.04 1v7nK1 GLN 13 HG2 0.01 -0.09 0.13 -0.04 2.40 2.41 1v7nK1 GLN 13 HG3 -0.00 -0.02 0.08 -0.04 2.39 2.41 1v7nK1 GLN 13 HE21 0.00 0.01 0.03 -0.04 6.97 6.98 1v7nK1 GLN 13 HE22 0.00 -0.03 0.04 -0.04 7.69 7.66 1v7nK1 PRO 14 HA 0.02 0.14 0.12 -0.51 4.44 4.21 1v7nK1 PRO 14 HB2 0.01 0.04 -0.05 -0.04 2.28 2.23 1v7nK1 PRO 14 HB3 0.01 -0.00 -0.01 -0.04 2.02 1.98 1v7nK1 PRO 14 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 1v7nK1 PRO 14 HG3 0.02 0.03 -0.03 -0.04 2.03 2.02 1v7nK1 PRO 14 HD2 0.01 0.10 0.08 -0.04 3.68 3.82 1v7nK1 PRO 14 HD3 0.02 0.03 0.00 -0.04 3.65 3.67 1v7nK1 GLY 15 H 0.02 0.68 0.17 -0.55 8.43 8.75 1v7nK1 GLY 15 HA2 0.00 0.00 0.41 -0.51 4.01 3.92 1v7nK1 GLY 15 HA3 -0.00 -0.02 0.23 -0.51 4.01 3.71 1v7nK1 GLY 16 H 0.01 0.60 -0.51 -0.55 8.43 7.98 1v7nK1 GLY 16 HA2 -0.01 0.11 0.65 -0.51 4.01 4.25 1v7nK1 GLY 16 HA3 -0.01 -0.03 0.38 -0.51 4.01 3.85 1v7nK1 SER 17 H -0.02 0.19 0.15 -0.55 8.46 8.24 1v7nK1 SER 17 HA -0.04 0.10 0.50 -0.75 4.49 4.29 1v7nK1 SER 17 HB2 -0.03 -0.07 -0.07 -0.04 3.95 3.73 1v7nK1 SER 17 HB3 -0.04 0.08 -0.02 -0.04 3.93 3.91 1v7nK1 MET 18 H -0.11 0.44 0.19 -0.55 8.47 8.45 1v7nK1 MET 18 HA -0.08 0.15 0.77 -0.75 4.52 4.61 1v7nK1 MET 18 HB2 -0.09 0.03 -0.30 -0.04 2.15 1.74 1v7nK1 MET 18 HB3 -0.19 -0.04 -0.03 -0.04 2.03 1.73 1v7nK1 MET 18 HG2 -0.16 -0.13 -0.42 -0.04 2.63 1.89 1v7nK1 MET 18 HG3 -0.08 0.10 -0.24 -0.04 2.56 2.29 1v7nK1 MET 18 HE3 -0.03 0.05 -0.66 -0.04 2.10 1.42 1v7nK1 LYS 19 H -0.09 0.19 0.07 -0.55 8.42 8.04 1v7nK1 LYS 19 HA -0.15 0.18 1.18 -0.75 4.32 4.78 1v7nK1 LYS 19 HB2 -0.09 -0.01 0.03 -0.04 1.87 1.75 1v7nK1 LYS 19 HB3 -0.07 -0.02 0.12 -0.04 1.79 1.78 1v7nK1 LYS 19 HG2 -0.11 0.11 -0.19 -0.04 1.46 1.22 1v7nK1 LYS 19 HG3 -0.14 0.02 -0.00 -0.04 1.46 1.30 1v7nK1 LYS 19 HD2 -0.26 0.00 -0.09 -0.04 1.69 1.30 1v7nK1 LYS 19 HD3 -0.13 -0.02 -0.06 -0.04 1.68 1.43 1v7nK1 LYS 19 HE2 -0.12 -0.01 -0.06 -0.04 2.99 2.76 1v7nK1 LYS 19 HE3 -0.10 -0.00 -0.12 -0.04 2.99 2.72 1v7nK1 LEU 20 H -0.26 0.24 0.17 -0.55 8.37 7.98 1v7nK1 LEU 20 HA -0.08 0.04 0.80 -0.75 4.35 4.37 1v7nK1 LEU 20 HB2 -0.71 0.05 0.22 -0.04 1.64 1.16 1v7nK1 LEU 20 HB3 -0.54 0.00 0.02 -0.04 1.64 1.09 1v7nK1 LEU 20 HG -0.61 0.03 -0.00 -0.04 1.64 1.01 1v7nK1 LEU 20 HD13 -0.79 0.00 -0.04 -0.04 0.93 0.06 1v7nK1 LEU 20 HD23 -0.19 0.01 -0.04 -0.04 0.89 0.63 1v7nK1 SER 21 H 0.16 0.88 0.52 -0.55 8.46 9.47 1v7nK1 SER 21 HA 0.43 0.15 0.97 -0.75 4.49 5.28 1v7nK1 SER 21 HB2 0.14 0.03 -0.14 -0.04 3.95 3.94 1v7nK1 SER 21 HB3 0.17 -0.06 -0.08 -0.04 3.93 3.92 1v7nK1 CYS 22 H 0.10 0.44 0.28 -0.55 8.50 8.77 1v7nK1 CYS 22 HA 0.08 0.51 1.17 -0.75 4.58 5.58 1v7nK1 CYS 22 HB2 -0.03 -0.03 0.06 -0.04 2.97 2.93 1v7nK1 CYS 22 HB3 -0.09 -0.16 0.30 -0.04 2.97 2.98 1v7nK1 ALA 23 H 0.01 0.37 0.25 -0.55 8.40 8.49 1v7nK1 ALA 23 HA -0.15 0.14 0.72 -0.75 4.34 4.29 1v7nK1 ALA 23 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 1v7nK1 ALA 24 H -0.14 0.31 0.16 -0.55 8.40 8.19 1v7nK1 ALA 24 HA 0.15 0.30 1.13 -0.75 4.34 5.16 1v7nK1 ALA 24 HB3 0.30 0.02 0.09 -0.04 1.41 1.77 1v7nK1 SER 25 H 0.14 0.51 0.26 -0.55 8.46 8.83 1v7nK1 SER 25 HA 0.04 0.13 0.86 -0.75 4.49 4.77 1v7nK1 SER 25 HB2 0.03 -0.03 0.11 -0.04 3.95 4.02 1v7nK1 SER 25 HB3 0.04 -0.02 -0.04 -0.04 3.93 3.86 1v7nK1 GLY 26 H 0.05 0.08 0.11 -0.55 8.43 8.12 1v7nK1 GLY 26 HA2 0.06 -0.07 0.34 -0.51 4.01 3.82 1v7nK1 GLY 26 HA3 0.06 0.15 0.22 -0.51 4.01 3.92 1v7nK1 PHE 27 H 0.06 -0.03 -0.17 -0.55 8.34 7.65 1v7nK1 PHE 27 HA -0.00 -0.05 0.33 -0.75 4.62 4.14 1v7nK1 PHE 27 HB2 -0.05 -0.06 0.13 -0.04 3.15 3.13 1v7nK1 PHE 27 HB3 -0.14 0.49 0.70 -0.04 3.06 4.07 1v7nK1 PHE 27 HD2 0.11 0.25 -0.17 -0.04 7.28 7.42 1v7nK1 PHE 27 HE2 0.29 -0.04 -0.08 -0.04 7.38 7.51 1v7nK1 PHE 27 HZ 0.20 -0.06 -0.11 -0.04 7.32 7.30 1v7nK1 THR 28 H 0.01 0.10 0.06 -0.55 8.28 7.90 1v7nK1 THR 28 HA -0.06 -0.01 0.42 -0.75 4.39 3.98 1v7nK1 THR 28 HB 0.05 -0.07 -0.11 -0.04 4.32 4.16 1v7nK1 THR 28 HG23 0.04 0.01 0.02 -0.04 1.22 1.25 1v7nK1 PHE 29 H -0.05 0.13 0.20 -0.55 8.34 8.07 1v7nK1 PHE 29 HA -0.52 0.21 0.41 -0.75 4.62 3.97 1v7nK1 PHE 29 HB2 -0.19 0.13 0.21 -0.04 3.15 3.27 1v7nK1 PHE 29 HB3 -0.11 0.01 0.26 -0.04 3.06 3.18 1v7nK1 PHE 29 HD2 -0.08 -0.04 -0.02 -0.04 7.28 7.11 1v7nK1 PHE 29 HE2 -0.03 -0.07 -0.23 -0.04 7.38 7.01 1v7nK1 PHE 29 HZ -0.10 -0.04 -0.43 -0.04 7.32 6.71 1v7nK1 SER 30 H 0.04 0.10 0.00 -0.55 8.46 8.05 1v7nK1 SER 30 HA 0.04 0.01 0.22 -0.75 4.49 4.00 1v7nK1 SER 30 HB2 0.03 -0.02 0.09 -0.04 3.95 4.00 1v7nK1 SER 30 HB3 0.04 0.02 0.13 -0.04 3.93 4.07 1v7nK1 ASP 31 H -0.12 0.34 -1.08 -0.55 8.40 7.00 1v7nK1 ASP 31 HA -0.09 0.00 0.24 -0.75 4.63 4.03 1v7nK1 ASP 31 HB2 0.04 -0.12 -0.11 -0.04 2.71 2.47 1v7nK1 ASP 31 HB3 0.19 0.10 -0.07 -0.04 2.70 2.87 1v7nK1 ALA 32 H -0.30 0.63 0.12 -0.55 8.40 8.30 1v7nK1 ALA 32 HA -0.85 0.12 0.88 -0.75 4.34 3.74 1v7nK1 ALA 32 HB3 0.08 0.02 0.02 -0.04 1.41 1.49 1v7nK1 TRP 33 H -0.46 0.09 0.19 -0.55 7.97 7.25 1v7nK1 TRP 33 HA -0.29 0.27 0.75 -0.75 4.62 4.60 1v7nK1 TRP 33 HB2 -0.41 -0.15 0.10 -0.04 3.23 2.73 1v7nK1 TRP 33 HB3 -0.28 0.07 -0.12 -0.04 3.23 2.86 1v7nK1 TRP 33 HD1 -0.39 -0.02 -0.27 -0.04 7.22 6.51 1v7nK1 TRP 33 HE1 -0.23 0.04 -0.05 -0.04 10.20 9.93 1v7nK1 TRP 33 HE3 -0.23 -0.03 -0.09 -0.04 7.59 7.20 1v7nK1 TRP 33 HZ2 -0.12 0.04 -0.02 -0.04 7.44 7.30 1v7nK1 TRP 33 HZ3 -0.15 0.02 -0.06 -0.04 7.13 6.90 1v7nK1 TRP 33 HH2 -0.10 0.03 -0.04 -0.04 7.19 7.05 1v7nK1 MET 34 H -0.11 0.49 0.07 -0.55 8.47 8.38 1v7nK1 MET 34 HA -0.17 0.31 0.90 -0.75 4.52 4.80 1v7nK1 MET 34 HB2 -0.12 -0.01 -0.04 -0.04 2.15 1.94 1v7nK1 MET 34 HB3 -0.27 0.03 0.04 -0.04 2.03 1.78 1v7nK1 MET 34 HG2 -0.18 0.07 -0.15 -0.04 2.63 2.33 1v7nK1 MET 34 HG3 0.02 -0.01 -0.12 -0.04 2.56 2.41 1v7nK1 MET 34 HE3 -0.05 0.01 -0.16 -0.04 2.10 1.86 1v7nK1 ASP 35 H -0.33 0.57 0.28 -0.55 8.40 8.38 1v7nK1 ASP 35 HA 0.08 0.21 0.80 -0.75 4.63 4.97 1v7nK1 ASP 35 HB2 -0.43 -0.03 -0.04 -0.04 2.71 2.16 1v7nK1 ASP 35 HB3 0.28 0.07 0.02 -0.04 2.70 3.03 1v7nK1 TRP 36 H 0.35 0.63 0.36 -0.55 7.97 8.77 1v7nK1 TRP 36 HA 0.12 0.30 0.81 -0.75 4.62 5.09 1v7nK1 TRP 36 HB2 0.04 -0.08 0.15 -0.04 3.23 3.30 1v7nK1 TRP 36 HB3 0.14 0.04 0.02 -0.04 3.23 3.39 1v7nK1 TRP 36 HD1 0.04 0.01 -0.26 -0.04 7.22 6.97 1v7nK1 TRP 36 HE1 0.06 0.01 -0.71 -0.04 10.20 9.52 1v7nK1 TRP 36 HE3 0.15 0.19 -0.44 -0.04 7.59 7.44 1v7nK1 TRP 36 HZ2 0.05 0.19 0.08 -0.04 7.44 7.72 1v7nK1 TRP 36 HZ3 0.09 -0.03 -0.27 -0.04 7.13 6.88 1v7nK1 TRP 36 HH2 0.05 0.02 -0.24 -0.04 7.19 6.98 1v7nK1 VAL 37 H 0.45 0.90 0.30 -0.55 8.24 9.34 1v7nK1 VAL 37 HA 0.37 0.18 0.81 -0.75 4.13 4.73 1v7nK1 VAL 37 HB 0.65 -0.03 -0.02 -0.04 2.12 2.67 1v7nK1 VAL 37 HG13 0.42 0.10 -0.14 -0.04 0.97 1.32 1v7nK1 VAL 37 HG23 0.50 -0.03 -0.17 -0.04 0.95 1.20 1v7nK1 ARG 38 H 0.20 0.55 0.30 -0.55 8.46 8.96 1v7nK1 ARG 38 HA -0.23 1.07 1.26 -0.75 4.34 5.68 1v7nK1 ARG 38 HB2 -1.67 0.04 -0.19 -0.04 1.90 0.03 1v7nK1 ARG 38 HB3 -0.32 -0.14 -0.09 -0.04 1.80 1.21 1v7nK1 ARG 38 HG2 -0.14 -0.02 -0.48 -0.04 1.67 0.99 1v7nK1 ARG 38 HG3 -0.40 0.07 -0.26 -0.04 1.67 1.04 1v7nK1 ARG 38 HD2 0.12 -0.01 -0.11 -0.04 3.22 3.18 1v7nK1 ARG 38 HD3 0.07 -0.04 -0.14 -0.04 3.22 3.07 1v7nK1 GLN 39 H -0.19 0.24 0.32 -0.55 8.47 8.29 1v7nK1 GLN 39 HA 0.10 0.81 1.00 -0.75 4.36 5.51 1v7nK1 GLN 39 HB2 0.41 -0.01 -0.18 -0.04 2.15 2.33 1v7nK1 GLN 39 HB3 0.12 -0.08 0.11 -0.04 2.02 2.13 1v7nK1 GLN 39 HG2 0.09 -0.07 -0.35 -0.04 2.40 2.02 1v7nK1 GLN 39 HG3 0.09 0.11 -0.28 -0.04 2.39 2.26 1v7nK1 GLN 39 HE21 0.02 0.01 -0.10 -0.04 6.97 6.85 1v7nK1 GLN 39 HE22 0.06 -0.02 -0.18 -0.04 7.69 7.51 1v7nK1 SER 40 H 0.03 0.35 0.40 -0.55 8.46 8.70 1v7nK1 SER 40 HA -0.00 0.23 0.87 -0.75 4.49 4.83 1v7nK1 SER 40 HB2 0.02 -0.00 0.18 -0.04 3.95 4.11 1v7nK1 SER 40 HB3 0.01 0.27 0.16 -0.04 3.93 4.32 1v7nK1 PRO 41 HA 0.03 0.14 0.56 -0.51 4.44 4.66 1v7nK1 PRO 41 HB2 0.03 0.02 -0.01 -0.04 2.28 2.28 1v7nK1 PRO 41 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 1v7nK1 PRO 41 HG2 0.03 0.04 0.04 -0.04 2.03 2.10 1v7nK1 PRO 41 HG3 0.02 0.06 0.03 -0.04 2.03 2.10 1v7nK1 PRO 41 HD2 0.02 0.11 0.20 -0.04 3.68 3.97 1v7nK1 PRO 41 HD3 0.01 0.17 0.03 -0.04 3.65 3.82 1v7nK1 GLU 42 H 0.03 -0.16 -0.56 -0.55 8.60 7.36 1v7nK1 GLU 42 HA 0.03 0.16 0.29 -0.75 4.29 4.01 1v7nK1 GLU 42 HB2 0.03 -0.13 0.18 -0.04 2.09 2.13 1v7nK1 GLU 42 HB3 0.03 0.05 0.02 -0.04 1.99 2.05 1v7nK1 GLU 42 HG2 0.03 0.04 -0.04 -0.04 2.34 2.33 1v7nK1 GLU 42 HG3 0.03 -0.07 -0.10 -0.04 2.34 2.16 1v7nK1 LYS 43 H 0.03 0.04 0.09 -0.55 8.42 8.03 1v7nK1 LYS 43 HA 0.04 0.12 0.62 -0.75 4.32 4.35 1v7nK1 LYS 43 HB2 0.05 -0.01 0.08 -0.04 1.87 1.95 1v7nK1 LYS 43 HB3 0.05 -0.09 0.08 -0.04 1.79 1.79 1v7nK1 LYS 43 HG2 0.08 0.01 -0.24 -0.04 1.46 1.27 1v7nK1 LYS 43 HG3 0.06 0.08 -0.28 -0.04 1.46 1.28 1v7nK1 LYS 43 HD2 0.07 0.01 -0.00 -0.04 1.69 1.72 1v7nK1 LYS 43 HD3 0.05 -0.01 0.02 -0.04 1.68 1.70 1v7nK1 LYS 43 HE2 0.05 -0.03 0.00 -0.04 2.99 2.98 1v7nK1 LYS 43 HE3 0.06 0.01 -0.02 -0.04 2.99 3.01 1v7nK1 GLY 44 H 0.05 -0.04 0.06 -0.55 8.43 7.95 1v7nK1 GLY 44 HA2 0.05 0.71 0.38 -0.51 4.01 4.63 1v7nK1 GLY 44 HA3 0.05 0.16 0.71 -0.51 4.01 4.41 1v7nK1 LEU 45 H 0.06 0.19 0.15 -0.55 8.37 8.23 1v7nK1 LEU 45 HA 0.17 0.13 0.75 -0.75 4.35 4.65 1v7nK1 LEU 45 HB2 0.06 0.01 0.15 -0.04 1.64 1.81 1v7nK1 LEU 45 HB3 0.12 -0.01 -0.01 -0.04 1.64 1.70 1v7nK1 LEU 45 HG 0.02 -0.00 -0.03 -0.04 1.64 1.59 1v7nK1 LEU 45 HD13 -0.05 0.00 -0.05 -0.04 0.93 0.79 1v7nK1 LEU 45 HD23 0.20 0.01 -0.10 -0.04 0.89 0.96 1v7nK1 GLU 46 H 0.21 0.36 0.19 -0.55 8.60 8.81 1v7nK1 GLU 46 HA 0.19 0.04 0.65 -0.75 4.29 4.41 1v7nK1 GLU 46 HB2 0.11 0.00 -0.05 -0.04 2.09 2.11 1v7nK1 GLU 46 HB3 0.11 0.06 -0.22 -0.04 1.99 1.89 1v7nK1 GLU 46 HG2 0.11 -0.04 -0.08 -0.04 2.34 2.29 1v7nK1 GLU 46 HG3 0.13 0.16 -0.43 -0.04 2.34 2.16 1v7nK1 TRP 47 H 0.38 0.13 0.15 -0.55 7.97 8.09 1v7nK1 TRP 47 HA 0.25 0.12 0.55 -0.75 4.62 4.78 1v7nK1 TRP 47 HB2 0.18 0.02 0.01 -0.04 3.23 3.39 1v7nK1 TRP 47 HB3 0.14 -0.02 0.03 -0.04 3.23 3.34 1v7nK1 TRP 47 HD1 0.32 0.09 -0.00 -0.04 7.22 7.58 1v7nK1 TRP 47 HE1 0.12 0.16 -0.93 -0.04 10.20 9.51 1v7nK1 TRP 47 HE3 0.12 -0.02 -0.22 -0.04 7.59 7.44 1v7nK1 TRP 47 HZ2 0.08 -0.23 -0.24 -0.04 7.44 7.01 1v7nK1 TRP 47 HZ3 0.11 0.03 -0.30 -0.04 7.13 6.94 1v7nK1 TRP 47 HH2 0.15 -0.00 -0.32 -0.04 7.19 6.98 1v7nK1 VAL 48 H -0.38 0.56 0.34 -0.55 8.24 8.21 1v7nK1 VAL 48 HA -0.36 0.10 0.77 -0.75 4.13 3.88 1v7nK1 VAL 48 HB 0.09 0.08 0.12 -0.04 2.12 2.37 1v7nK1 VAL 48 HG13 0.14 -0.01 -0.10 -0.04 0.97 0.96 1v7nK1 VAL 48 HG23 0.23 0.03 -0.19 -0.04 0.95 0.98 1v7nK1 ALA 49 H -0.64 0.30 0.29 -0.55 8.40 7.80 1v7nK1 ALA 49 HA -0.30 0.34 0.81 -0.75 4.34 4.44 1v7nK1 ALA 49 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.33 1v7nK1 GLU 50 H 0.58 0.24 0.26 -0.55 8.60 9.14 1v7nK1 GLU 50 HA 0.25 0.19 0.92 -0.75 4.29 4.90 1v7nK1 GLU 50 HB2 0.15 -0.01 0.04 -0.04 2.09 2.22 1v7nK1 GLU 50 HB3 0.23 -0.05 0.01 -0.04 1.99 2.14 1v7nK1 GLU 50 HG2 -0.17 0.04 -0.19 -0.04 2.34 1.98 1v7nK1 GLU 50 HG3 -0.03 -0.00 -0.08 -0.04 2.34 2.19 1v7nK1 ILE 51 H -0.08 0.56 0.16 -0.55 8.25 8.34 1v7nK1 ILE 51 HA -0.13 0.32 0.68 -0.75 4.18 4.29 1v7nK1 ILE 51 HB -0.00 0.02 -0.21 -0.04 1.89 1.66 1v7nK1 ILE 51 HG12 -0.01 0.16 -0.17 -0.04 1.49 1.44 1v7nK1 ILE 51 HG13 -0.02 0.19 0.00 -0.04 1.21 1.33 1v7nK1 ILE 51 HG23 -0.01 -0.04 -0.07 -0.04 0.93 0.77 1v7nK1 ILE 51 HD13 0.05 -0.06 -0.20 -0.04 0.88 0.64 1v7nK1 ARG 52 H -0.45 0.25 -0.10 -0.55 8.46 7.61 1v7nK1 ARG 52 HA -1.40 -0.10 0.26 -0.75 4.34 2.35 1v7nK1 ARG 52 HB2 -0.54 0.01 -0.12 -0.04 1.90 1.21 1v7nK1 ARG 52 HB3 -0.63 0.01 -0.09 -0.04 1.80 1.04 1v7nK1 ARG 52 HG2 -3.07 -0.03 -0.02 -0.04 1.67 -1.49 1v7nK1 ARG 52 HG3 -2.13 -0.06 -0.06 -0.04 1.67 -0.63 1v7nK1 ARG 52 HD2 -0.50 0.02 -0.10 -0.04 3.22 2.59 1v7nK1 ARG 52 HD3 -0.52 0.06 -0.05 -0.04 3.22 2.66 1v7nK1 SER 53 H -0.16 0.02 0.00 -0.55 8.46 7.78 1v7nK1 SER 53 HA -0.17 0.23 0.69 -0.75 4.49 4.49 1v7nK1 SER 53 HB2 -0.09 0.19 -0.29 -0.04 3.95 3.71 1v7nK1 SER 53 HB3 0.01 -0.09 -0.13 -0.04 3.93 3.69 1v7nK1 LYS 54 H -0.50 0.34 0.17 -0.55 8.42 7.87 1v7nK1 LYS 54 HA -1.20 0.08 0.37 -0.75 4.32 2.82 1v7nK1 LYS 54 HB2 -0.21 0.07 0.21 -0.04 1.87 1.90 1v7nK1 LYS 54 HB3 -0.15 -0.07 0.17 -0.04 1.79 1.69 1v7nK1 LYS 54 HG2 -0.05 0.03 -0.05 -0.04 1.46 1.36 1v7nK1 LYS 54 HG3 -0.04 0.02 0.05 -0.04 1.46 1.45 1v7nK1 LYS 54 HD2 0.05 -0.01 0.05 -0.04 1.69 1.73 1v7nK1 LYS 54 HD3 0.07 0.03 0.01 -0.04 1.68 1.75 1v7nK1 LYS 54 HE2 0.71 0.03 0.04 -0.04 2.99 3.72 1v7nK1 LYS 54 HE3 0.28 -0.04 0.06 -0.04 2.99 3.24 1v7nK1 VAL 55 H -0.15 0.14 -0.03 -0.55 8.24 7.66 1v7nK1 VAL 55 HA -0.06 0.08 0.28 -0.75 4.13 3.67 1v7nK1 VAL 55 HB -0.03 0.06 -0.08 -0.04 2.12 2.03 1v7nK1 VAL 55 HG13 -0.01 0.01 0.06 -0.04 0.97 0.99 1v7nK1 VAL 55 HG23 -0.06 -0.01 0.03 -0.04 0.95 0.87 1v7nK1 ASN 56 H -0.14 0.39 -0.69 -0.55 8.53 7.54 1v7nK1 ASN 56 HA 0.00 0.21 1.01 -0.75 4.76 5.23 1v7nK1 ASN 56 HB2 -0.13 -0.01 -0.03 -0.04 2.88 2.67 1v7nK1 ASN 56 HB3 -0.04 -0.02 0.04 -0.04 2.79 2.73 1v7nK1 ASN 56 HD21 0.22 -0.00 -0.05 -0.04 7.03 7.16 1v7nK1 ASN 56 HD22 0.26 0.02 0.03 -0.04 7.74 8.00 1v7nK1 ASN 57 H -0.19 0.26 0.30 -0.55 8.53 8.35 1v7nK1 ASN 57 HA -0.09 0.13 0.31 -0.75 4.76 4.36 1v7nK1 ASN 57 HB2 -0.06 0.40 0.12 -0.04 2.88 3.30 1v7nK1 ASN 57 HB3 -0.04 -0.05 0.24 -0.04 2.79 2.90 1v7nK1 ASN 57 HD21 -0.01 -0.03 -0.08 -0.04 7.03 6.86 1v7nK1 ASN 57 HD22 -0.02 0.04 -0.07 -0.04 7.74 7.65 1v7nK1 HIS 58 H -0.33 0.24 -0.15 -0.55 8.41 7.62 1v7nK1 HIS 58 HA -0.15 0.35 -0.03 -0.75 4.63 4.05 1v7nK1 HIS 58 HB2 -0.05 -0.02 -0.39 -0.04 3.26 2.76 1v7nK1 HIS 58 HB3 -0.05 0.03 0.08 -0.04 3.20 3.22 1v7nK1 HIS 58 HD2 -0.02 0.02 -0.03 -0.04 6.97 6.90 1v7nK1 HIS 58 HE1 -0.01 -0.02 0.06 -0.04 7.75 7.73 1v7nK1 ALA 59 H -0.13 -0.04 -1.14 -0.55 8.40 6.54 1v7nK1 ALA 59 HA -0.10 0.02 0.44 -0.75 4.34 3.95 1v7nK1 ALA 59 HB3 -0.19 -0.00 -0.02 -0.04 1.41 1.15 1v7nK1 ILE 60 H -0.13 0.12 0.25 -0.55 8.25 7.94 1v7nK1 ILE 60 HA -0.12 0.25 0.78 -0.75 4.18 4.33 1v7nK1 ILE 60 HB -0.05 -0.07 0.13 -0.04 1.89 1.86 1v7nK1 ILE 60 HG12 -0.05 0.20 -0.38 -0.04 1.49 1.22 1v7nK1 ILE 60 HG13 -0.01 -0.06 0.05 -0.04 1.21 1.14 1v7nK1 ILE 60 HG23 -0.35 0.02 0.15 -0.04 0.93 0.70 1v7nK1 ILE 60 HD13 0.02 -0.05 0.07 -0.04 0.88 0.88 1v7nK1 HIS 61 H -0.01 0.59 0.32 -0.55 8.41 8.76 1v7nK1 HIS 61 HA 0.11 0.14 0.31 -0.75 4.63 4.44 1v7nK1 HIS 61 HB2 0.23 -0.12 0.04 -0.04 3.26 3.36 1v7nK1 HIS 61 HB3 0.54 0.06 0.06 -0.04 3.20 3.82 1v7nK1 HIS 61 HD2 -0.13 -0.11 -0.32 -0.04 6.97 6.37 1v7nK1 HIS 61 HE1 0.04 -0.02 0.04 -0.04 7.75 7.76 1v7nK1 TYR 62 H 0.40 0.25 0.19 -0.55 8.29 8.58 1v7nK1 TYR 62 HA -0.34 0.29 0.88 -0.75 4.56 4.63 1v7nK1 TYR 62 HB2 -0.02 -0.08 -0.00 -0.04 3.06 2.92 1v7nK1 TYR 62 HB3 -0.12 0.09 0.09 -0.04 2.98 2.99 1v7nK1 TYR 62 HD2 -0.01 -0.04 -0.10 -0.04 7.15 6.96 1v7nK1 TYR 62 HE2 0.02 -0.08 -0.10 -0.04 6.85 6.66 1v7nK1 ALA 63 H -0.41 0.61 0.31 -0.55 8.40 8.36 1v7nK1 ALA 63 HA 0.19 0.08 0.70 -0.75 4.34 4.55 1v7nK1 ALA 63 HB3 -0.01 0.00 0.09 -0.04 1.41 1.46 1v7nK1 GLU 64 H 0.08 0.15 0.13 -0.55 8.60 8.42 1v7nK1 GLU 64 HA 0.01 0.08 0.33 -0.75 4.29 3.95 1v7nK1 GLU 64 HB2 0.04 0.00 0.19 -0.04 2.09 2.28 1v7nK1 GLU 64 HB3 0.00 0.05 0.05 -0.04 1.99 2.05 1v7nK1 GLU 64 HG2 0.03 0.01 0.06 -0.04 2.34 2.40 1v7nK1 GLU 64 HG3 0.03 0.02 0.05 -0.04 2.34 2.40 1v7nK1 SER 65 H -0.01 0.09 -0.02 -0.55 8.46 7.98 1v7nK1 SER 65 HA -0.06 0.05 0.29 -0.75 4.49 4.01 1v7nK1 SER 65 HB2 -0.01 0.05 -0.08 -0.04 3.95 3.86 1v7nK1 SER 65 HB3 -0.02 0.02 0.11 -0.04 3.93 4.00 1v7nK1 VAL 66 H -0.14 0.19 -0.87 -0.55 8.24 6.88 1v7nK1 VAL 66 HA -0.48 0.21 0.84 -0.75 4.13 3.94 1v7nK1 VAL 66 HB -0.16 0.07 0.01 -0.04 2.12 2.00 1v7nK1 VAL 66 HG13 -0.70 0.03 0.20 -0.04 0.97 0.46 1v7nK1 VAL 66 HG23 -0.37 -0.02 -0.20 -0.04 0.95 0.32 1v7nK1 LYS 67 H -0.16 0.61 0.36 -0.55 8.42 8.67 1v7nK1 LYS 67 HA -0.36 -0.02 0.61 -0.75 4.32 3.80 1v7nK1 LYS 67 HB2 -0.09 0.02 0.21 -0.04 1.87 1.97 1v7nK1 LYS 67 HB3 -0.10 -0.01 0.06 -0.04 1.79 1.70 1v7nK1 LYS 67 HG2 -0.01 0.01 -0.05 -0.04 1.46 1.37 1v7nK1 LYS 67 HG3 -0.02 -0.11 0.14 -0.04 1.46 1.42 1v7nK1 LYS 67 HD2 0.05 -0.07 -0.03 -0.04 1.69 1.61 1v7nK1 LYS 67 HD3 0.00 0.00 0.02 -0.04 1.68 1.67 1v7nK1 LYS 67 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1v7nK1 LYS 67 HE3 0.13 0.01 -0.02 -0.04 2.99 3.07 1v7nK1 GLY 68 H -0.37 0.15 0.21 -0.55 8.43 7.87 1v7nK1 GLY 68 HA2 -0.17 -0.03 0.36 -0.51 4.01 3.66 1v7nK1 GLY 68 HA3 -0.15 0.12 0.71 -0.51 4.01 4.18 1v7nK1 ARG 69 H -0.32 0.34 -0.45 -0.55 8.46 7.47 1v7nK1 ARG 69 HA -0.14 0.13 0.68 -0.75 4.34 4.25 1v7nK1 ARG 69 HB2 -0.64 -0.13 0.16 -0.04 1.90 1.26 1v7nK1 ARG 69 HB3 -0.26 0.41 0.15 -0.04 1.80 2.06 1v7nK1 ARG 69 HG2 -0.16 -0.04 -0.14 -0.04 1.67 1.28 1v7nK1 ARG 69 HG3 -0.25 0.01 -0.24 -0.04 1.67 1.16 1v7nK1 ARG 69 HD2 -0.13 -0.07 -0.01 -0.04 3.22 2.97 1v7nK1 ARG 69 HD3 -0.20 -0.03 -0.05 -0.04 3.22 2.91 1v7nK1 PHE 70 H -0.49 0.27 0.25 -0.55 8.34 7.81 1v7nK1 PHE 70 HA -0.11 0.33 1.14 -0.75 4.62 5.23 1v7nK1 PHE 70 HB2 -0.03 -0.03 -0.08 -0.04 3.15 2.96 1v7nK1 PHE 70 HB3 -0.14 -0.12 -0.24 -0.04 3.06 2.51 1v7nK1 PHE 70 HD2 -0.10 -0.10 -0.07 -0.04 7.28 6.97 1v7nK1 PHE 70 HE2 -0.05 0.04 -0.14 -0.04 7.38 7.20 1v7nK1 PHE 70 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.17 1v7nK1 THR 71 H 0.09 0.62 0.17 -0.55 8.28 8.62 1v7nK1 THR 71 HA 0.31 0.09 0.90 -0.75 4.39 4.94 1v7nK1 THR 71 HB 0.05 -0.01 0.07 -0.04 4.32 4.38 1v7nK1 THR 71 HG23 0.11 0.01 -0.01 -0.04 1.22 1.28 1v7nK1 VAL 72 H 0.41 0.16 0.09 -0.55 8.24 8.35 1v7nK1 VAL 72 HA 0.20 0.21 0.73 -0.75 4.13 4.52 1v7nK1 VAL 72 HB 0.23 -0.10 -0.01 -0.04 2.12 2.20 1v7nK1 VAL 72 HG13 -0.20 0.02 0.07 -0.04 0.97 0.81 1v7nK1 VAL 72 HG23 0.29 0.01 -0.28 -0.04 0.95 0.93 1v7nK1 SER 73 H 0.30 0.62 0.39 -0.55 8.46 9.22 1v7nK1 SER 73 HA 0.11 0.13 0.86 -0.75 4.49 4.84 1v7nK1 SER 73 HB2 0.10 0.04 -0.10 -0.04 3.95 3.94 1v7nK1 SER 73 HB3 0.15 0.09 -0.26 -0.04 3.93 3.86 1v7nK1 ARG 74 H 0.09 0.24 0.22 -0.55 8.46 8.46 1v7nK1 ARG 74 HA 0.12 0.21 0.87 -0.75 4.34 4.79 1v7nK1 ARG 74 HB2 0.26 -0.06 -0.06 -0.04 1.90 2.00 1v7nK1 ARG 74 HB3 0.18 0.04 -0.05 -0.04 1.80 1.93 1v7nK1 ARG 74 HG2 0.05 -0.08 -0.12 -0.04 1.67 1.48 1v7nK1 ARG 74 HG3 -0.08 -0.04 0.02 -0.04 1.67 1.53 1v7nK1 ARG 74 HD2 0.05 0.07 -0.09 -0.04 3.22 3.21 1v7nK1 ARG 74 HD3 0.14 0.06 -0.02 -0.04 3.22 3.35 1v7nK1 ASP 75 H 0.03 0.54 0.14 -0.55 8.40 8.57 1v7nK1 ASP 75 HA 0.06 0.09 0.77 -0.75 4.63 4.79 1v7nK1 ASP 75 HB2 0.08 0.10 0.11 -0.04 2.71 2.96 1v7nK1 ASP 75 HB3 0.21 0.05 -0.14 -0.04 2.70 2.79 1v7nK1 ASP 76 H 0.09 0.24 0.13 -0.55 8.40 8.31 1v7nK1 ASP 76 HA 0.36 0.12 0.20 -0.75 4.63 4.56 1v7nK1 ASP 76 HB2 0.14 0.04 0.15 -0.04 2.71 2.99 1v7nK1 ASP 76 HB3 0.15 -0.00 0.05 -0.04 2.70 2.86 1v7nK1 SER 77 H 0.03 0.12 -0.10 -0.55 8.46 7.96 1v7nK1 SER 77 HA 0.02 0.16 0.62 -0.75 4.49 4.53 1v7nK1 SER 77 HB2 0.01 0.06 0.12 -0.04 3.95 4.10 1v7nK1 SER 77 HB3 0.02 -0.03 0.10 -0.04 3.93 3.98 1v7nK1 LYS 78 H -0.06 0.11 -0.08 -0.55 8.42 7.84 1v7nK1 LYS 78 HA -0.06 0.17 0.69 -0.75 4.32 4.37 1v7nK1 LYS 78 HB2 -0.02 -0.07 0.06 -0.04 1.87 1.80 1v7nK1 LYS 78 HB3 -0.08 0.02 0.00 -0.04 1.79 1.68 1v7nK1 LYS 78 HG2 -0.02 0.01 0.04 -0.04 1.46 1.45 1v7nK1 LYS 78 HG3 -0.03 0.04 0.11 -0.04 1.46 1.53 1v7nK1 LYS 78 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 1v7nK1 LYS 78 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1v7nK1 LYS 78 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 1v7nK1 LYS 78 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1v7nK1 SER 79 H -0.19 -0.10 -0.41 -0.55 8.46 7.21 1v7nK1 SER 79 HA -0.90 -0.02 0.30 -0.75 4.49 3.12 1v7nK1 SER 79 HB2 -0.29 0.11 0.26 -0.04 3.95 3.98 1v7nK1 SER 79 HB3 0.01 -0.16 0.16 -0.04 3.93 3.89 1v7nK1 SER 80 H -0.61 0.16 -0.07 -0.55 8.46 7.40 1v7nK1 SER 80 HA -0.54 0.47 1.10 -0.75 4.49 4.76 1v7nK1 SER 80 HB2 -0.39 -0.09 -0.08 -0.04 3.95 3.36 1v7nK1 SER 80 HB3 -0.24 -0.02 -0.26 -0.04 3.93 3.37 1v7nK1 VAL 81 H -0.26 0.60 0.45 -0.55 8.24 8.47 1v7nK1 VAL 81 HA -0.28 0.21 1.22 -0.75 4.13 4.53 1v7nK1 VAL 81 HB 0.46 0.00 -0.18 -0.04 2.12 2.36 1v7nK1 VAL 81 HG13 -0.19 -0.01 -0.11 -0.04 0.97 0.61 1v7nK1 VAL 81 HG23 0.11 -0.02 -0.08 -0.04 0.95 0.92 1v7nK1 TYR 82 H 0.29 0.67 0.37 -0.55 8.29 9.07 1v7nK1 TYR 82 HA 0.65 0.15 1.13 -0.75 4.56 5.73 1v7nK1 TYR 82 HB2 0.11 -0.08 -0.07 -0.04 3.06 2.98 1v7nK1 TYR 82 HB3 0.07 0.30 -0.04 -0.04 2.98 3.27 1v7nK1 TYR 82 HD2 0.09 0.09 -0.22 -0.04 7.15 7.07 1v7nK1 TYR 82 HE2 0.02 -0.05 -0.18 -0.04 6.85 6.60 1v7nK1 LEU 83 H -0.44 0.17 0.17 -0.55 8.37 7.73 1v7nK1 LEU 83 HA -0.18 0.07 0.72 -0.75 4.35 4.21 1v7nK1 LEU 83 HB2 -2.65 -0.02 0.07 -0.04 1.64 -1.00 1v7nK1 LEU 83 HB3 -0.99 -0.02 -0.06 -0.04 1.64 0.52 1v7nK1 LEU 83 HG -0.83 -0.02 -0.06 -0.04 1.64 0.69 1v7nK1 LEU 83 HD13 -0.57 0.00 -0.13 -0.04 0.93 0.19 1v7nK1 LEU 83 HD23 -0.01 -0.03 -0.10 -0.04 0.89 0.71 1v7nK1 GLN 84 H -0.06 0.19 -0.14 -0.55 8.47 7.92 1v7nK1 GLN 84 HA -0.18 0.14 0.82 -0.75 4.36 4.39 1v7nK1 GLN 84 HB2 -0.07 0.01 -0.03 -0.04 2.15 2.03 1v7nK1 GLN 84 HB3 -0.01 0.19 0.21 -0.04 2.02 2.37 1v7nK1 GLN 84 HG2 -0.06 -0.02 -0.06 -0.04 2.40 2.21 1v7nK1 GLN 84 HG3 -0.04 -0.00 -0.17 -0.04 2.39 2.13 1v7nK1 GLN 84 HE21 -0.08 -0.05 -0.29 -0.04 6.97 6.51 1v7nK1 GLN 84 HE22 -0.06 -0.02 -0.16 -0.04 7.69 7.41 1v7nK1 MET 85 H -0.27 0.34 0.12 -0.55 8.47 8.11 1v7nK1 MET 85 HA 0.33 0.06 0.48 -0.75 4.52 4.63 1v7nK1 MET 85 HB2 -0.47 0.03 -0.08 -0.04 2.15 1.59 1v7nK1 MET 85 HB3 -2.40 -0.00 -0.04 -0.04 2.03 -0.46 1v7nK1 MET 85 HG2 -0.75 -0.12 -0.09 -0.04 2.63 1.62 1v7nK1 MET 85 HG3 -0.49 0.17 0.11 -0.04 2.56 2.30 1v7nK1 MET 85 HE3 -2.09 0.00 -0.09 -0.04 2.10 -0.12 1v7nK1 ASN 86 H 0.28 0.48 0.06 -0.55 8.53 8.80 1v7nK1 ASN 86 HA 0.02 0.13 1.02 -0.75 4.76 5.18 1v7nK1 ASN 86 HB2 0.00 0.29 0.16 -0.04 2.88 3.29 1v7nK1 ASN 86 HB3 -0.01 -0.08 0.04 -0.04 2.79 2.70 1v7nK1 ASN 86 HD21 -0.03 -0.07 -0.11 -0.04 7.03 6.79 1v7nK1 ASN 86 HD22 -0.02 0.03 -0.05 -0.04 7.74 7.66 1v7nK1 SER 87 H -0.00 0.11 0.09 -0.55 8.46 8.11 1v7nK1 SER 87 HA 0.00 0.20 0.31 -0.75 4.49 4.25 1v7nK1 SER 87 HB2 -0.02 -0.03 0.16 -0.04 3.95 4.02 1v7nK1 SER 87 HB3 -0.04 0.04 0.12 -0.04 3.93 4.01 1v7nK1 LEU 88 H 0.02 0.25 -0.23 -0.55 8.37 7.86 1v7nK1 LEU 88 HA 0.13 0.18 0.58 -0.75 4.35 4.49 1v7nK1 LEU 88 HB2 0.02 -0.02 -0.27 -0.04 1.64 1.33 1v7nK1 LEU 88 HB3 0.04 0.05 -0.12 -0.04 1.64 1.57 1v7nK1 LEU 88 HG 0.05 0.08 -0.52 -0.04 1.64 1.21 1v7nK1 LEU 88 HD13 -0.08 -0.03 -0.25 -0.04 0.93 0.53 1v7nK1 LEU 88 HD23 0.03 -0.00 -0.17 -0.04 0.89 0.71 1v7nK1 ARG 89 H 0.10 0.09 -0.00 -0.55 8.46 8.10 1v7nK1 ARG 89 HA 0.03 0.24 0.94 -0.75 4.34 4.80 1v7nK1 ARG 89 HB2 0.06 0.11 -0.00 -0.04 1.90 2.03 1v7nK1 ARG 89 HB3 0.05 -0.25 0.08 -0.04 1.80 1.63 1v7nK1 ARG 89 HG2 0.02 -0.05 0.10 -0.04 1.67 1.71 1v7nK1 ARG 89 HG3 0.01 0.00 -0.05 -0.04 1.67 1.58 1v7nK1 ARG 89 HD2 0.02 -0.09 0.02 -0.04 3.22 3.13 1v7nK1 ARG 89 HD3 0.01 0.00 0.03 -0.04 3.22 3.22 1v7nK1 ALA 90 H 0.04 0.11 0.15 -0.55 8.40 8.15 1v7nK1 ALA 90 HA 0.05 0.30 0.75 -0.75 4.34 4.68 1v7nK1 ALA 90 HB3 0.04 0.01 0.16 -0.04 1.41 1.58 1v7nK1 GLU 91 H 0.04 0.09 0.17 -0.55 8.60 8.36 1v7nK1 GLU 91 HA 0.05 0.13 0.30 -0.75 4.29 4.01 1v7nK1 GLU 91 HB2 0.04 0.02 0.10 -0.04 2.09 2.22 1v7nK1 GLU 91 HB3 0.04 0.05 0.17 -0.04 1.99 2.21 1v7nK1 GLU 91 HG2 0.03 0.06 0.08 -0.04 2.34 2.46 1v7nK1 GLU 91 HG3 0.04 0.01 0.10 -0.04 2.34 2.45 1v7nK1 ASP 92 H 0.09 -0.15 -1.11 -0.55 8.40 6.68 1v7nK1 ASP 92 HA 0.20 0.15 0.66 -0.75 4.63 4.88 1v7nK1 ASP 92 HB2 0.13 -0.05 -0.15 -0.04 2.71 2.60 1v7nK1 ASP 92 HB3 0.19 0.04 -0.02 -0.04 2.70 2.87 1v7nK1 THR 93 H 0.08 0.71 0.15 -0.55 8.28 8.67 1v7nK1 THR 93 HA 0.08 0.31 0.77 -0.75 4.39 4.80 1v7nK1 THR 93 HB 0.06 0.01 0.17 -0.04 4.32 4.52 1v7nK1 THR 93 HG23 0.04 -0.02 -0.10 -0.04 1.22 1.10 1v7nK1 GLY 94 H 0.03 0.83 0.47 -0.55 8.43 9.22 1v7nK1 GLY 94 HA2 -0.06 -0.01 0.29 -0.51 4.01 3.72 1v7nK1 GLY 94 HA3 -0.16 0.05 0.48 -0.51 4.01 3.88 1v7nK1 ILE 95 H -0.19 0.70 0.37 -0.55 8.25 8.57 1v7nK1 ILE 95 HA -0.18 0.30 1.09 -0.75 4.18 4.63 1v7nK1 ILE 95 HB -0.52 -0.05 0.05 -0.04 1.89 1.32 1v7nK1 ILE 95 HG12 -0.10 -0.06 0.17 -0.04 1.49 1.46 1v7nK1 ILE 95 HG13 -0.03 0.00 0.05 -0.04 1.21 1.19 1v7nK1 ILE 95 HG23 -0.20 -0.01 -0.12 -0.04 0.93 0.56 1v7nK1 ILE 95 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.72 1v7nK1 TYR 96 H -0.02 0.62 0.36 -0.55 8.29 8.69 1v7nK1 TYR 96 HA 0.05 0.35 1.17 -0.75 4.56 5.37 1v7nK1 TYR 96 HB2 -0.07 -0.08 0.14 -0.04 3.06 3.01 1v7nK1 TYR 96 HB3 0.03 -0.03 -0.04 -0.04 2.98 2.90 1v7nK1 TYR 96 HD2 -0.07 -0.03 -0.12 -0.04 7.15 6.90 1v7nK1 TYR 96 HE2 -0.06 0.07 -0.06 -0.04 6.85 6.76 1v7nK1 TYR 97 H 0.24 1.10 0.34 -0.55 8.29 9.42 1v7nK1 TYR 97 HA 0.30 -0.07 0.81 -0.75 4.56 4.84 1v7nK1 TYR 97 HB2 0.35 -0.08 -0.00 -0.04 3.06 3.29 1v7nK1 TYR 97 HB3 0.39 0.07 -0.09 -0.04 2.98 3.31 1v7nK1 TYR 97 HD2 0.34 -0.05 -0.34 -0.04 7.15 7.06 1v7nK1 TYR 97 HE2 0.14 0.09 -0.23 -0.04 6.85 6.80 1v7nK1 CYS 98 H 0.25 0.08 0.06 -0.55 8.50 8.34 1v7nK1 CYS 98 HA -1.21 0.22 0.69 -0.75 4.58 3.53 1v7nK1 CYS 98 HB2 -0.68 0.05 0.03 -0.04 2.97 2.33 1v7nK1 CYS 98 HB3 -0.06 -0.12 0.09 -0.04 2.97 2.84 1v7nK1 SER 99 H -0.53 0.57 0.20 -0.55 8.46 8.15 1v7nK1 SER 99 HA -0.35 0.12 0.75 -0.75 4.49 4.26 1v7nK1 SER 99 HB2 -1.13 0.03 -0.29 -0.04 3.95 2.51 1v7nK1 SER 99 HB3 -0.64 -0.12 -0.15 -0.04 3.93 2.97 1v7nK1 GLY 100 H -0.22 0.86 0.08 -0.55 8.43 8.60 1v7nK1 GLY 100 HA2 0.01 0.19 0.54 -0.51 4.01 4.24 1v7nK1 GLY 100 HA3 0.17 0.09 0.23 -0.51 4.01 3.99 1v7nK1 TRP 101 H 0.07 0.47 0.26 -0.55 7.97 8.23 1v7nK1 TRP 101 HA -0.16 -0.03 0.44 -0.75 4.62 4.12 1v7nK1 TRP 101 HB2 -0.27 0.00 -0.14 -0.04 3.23 2.79 1v7nK1 TRP 101 HB3 -0.48 0.07 0.12 -0.04 3.23 2.90 1v7nK1 TRP 101 HD1 -0.25 0.04 -0.01 -0.04 7.22 6.96 1v7nK1 TRP 101 HE1 -0.19 0.00 -0.01 -0.04 10.20 9.97 1v7nK1 TRP 101 HE3 0.37 -0.00 -0.03 -0.04 7.59 7.88 1v7nK1 TRP 101 HZ2 -0.07 -0.02 0.00 -0.04 7.44 7.32 1v7nK1 TRP 101 HZ3 0.20 0.04 -0.17 -0.04 7.13 7.15 1v7nK1 TRP 101 HH2 0.02 -0.05 -0.04 -0.04 7.19 7.09 1v7nK1 SER 102 H -0.26 0.17 -0.12 -0.55 8.46 7.70 1v7nK1 SER 102 HA -0.58 -0.01 0.15 -0.75 4.49 3.29 1v7nK1 SER 102 HB2 -0.11 0.17 0.05 -0.04 3.95 4.03 1v7nK1 SER 102 HB3 -0.09 0.01 0.06 -0.04 3.93 3.86 1v7nK1 PHE 103 H -0.48 -0.03 -0.59 -0.55 8.34 6.69 1v7nK1 PHE 103 HA -0.47 -0.03 0.08 -0.75 4.62 3.44 1v7nK1 PHE 103 HB2 0.12 0.24 0.03 -0.04 3.15 3.50 1v7nK1 PHE 103 HB3 0.42 -0.03 0.01 -0.04 3.06 3.43 1v7nK1 PHE 103 HD2 -0.17 0.15 -0.26 -0.04 7.28 6.96 1v7nK1 PHE 103 HE2 -0.00 -0.01 -0.15 -0.04 7.38 7.18 1v7nK1 PHE 103 HZ -0.33 -0.03 -0.13 -0.04 7.32 6.78 1v7nK1 LEU 104 H -0.12 0.69 -0.11 -0.55 8.37 8.27 1v7nK1 LEU 104 HA 0.01 0.10 0.69 -0.75 4.35 4.40 1v7nK1 LEU 104 HB2 -0.20 0.23 0.08 -0.04 1.64 1.71 1v7nK1 LEU 104 HB3 -1.08 -0.13 -0.13 -0.04 1.64 0.26 1v7nK1 LEU 104 HG -0.36 -0.03 0.03 -0.04 1.64 1.24 1v7nK1 LEU 104 HD13 -0.09 0.01 0.02 -0.04 0.93 0.83 1v7nK1 LEU 104 HD23 -0.55 -0.03 -0.03 -0.04 0.89 0.25 1v7nK1 TYR 105 H -0.18 0.42 0.16 -0.55 8.29 8.14 1v7nK1 TYR 105 HA 0.09 0.31 0.96 -0.75 4.56 5.16 1v7nK1 TYR 105 HB2 -0.15 -0.23 0.03 -0.04 3.06 2.66 1v7nK1 TYR 105 HB3 -0.13 0.09 -0.06 -0.04 2.98 2.85 1v7nK1 TYR 105 HD2 -0.24 0.03 -0.12 -0.04 7.15 6.78 1v7nK1 TYR 105 HE2 -0.26 -0.00 -0.08 -0.04 6.85 6.46 1v7nK1 TRP 106 H 0.36 0.41 0.15 -0.55 7.97 8.35 1v7nK1 TRP 106 HA 0.07 0.05 0.71 -0.75 4.62 4.70 1v7nK1 TRP 106 HB2 0.00 0.02 0.04 -0.04 3.23 3.25 1v7nK1 TRP 106 HB3 -0.03 0.08 0.01 -0.04 3.23 3.24 1v7nK1 TRP 106 HD1 0.03 -0.03 -0.88 -0.04 7.22 6.30 1v7nK1 TRP 106 HE1 0.10 0.49 -0.07 -0.04 10.20 10.68 1v7nK1 TRP 106 HE3 -0.27 0.02 -0.11 -0.04 7.59 7.18 1v7nK1 TRP 106 HZ2 0.10 0.02 -0.08 -0.04 7.44 7.43 1v7nK1 TRP 106 HZ3 -0.06 -0.04 -0.14 -0.04 7.13 6.85 1v7nK1 TRP 106 HH2 0.09 -0.05 -0.12 -0.04 7.19 7.07 1v7nK1 GLY 107 H 0.22 0.35 0.13 -0.55 8.43 8.58 1v7nK1 GLY 107 HA2 0.15 0.19 0.72 -0.51 4.01 4.56 1v7nK1 GLY 107 HA3 0.17 -0.11 0.36 -0.51 4.01 3.91 1v7nK1 GLN 108 H 0.20 0.01 0.22 -0.55 8.47 8.36 1v7nK1 GLN 108 HA 0.25 0.26 0.81 -0.75 4.36 4.93 1v7nK1 GLN 108 HB2 0.12 0.08 0.08 -0.04 2.15 2.39 1v7nK1 GLN 108 HB3 0.12 0.03 0.06 -0.04 2.02 2.18 1v7nK1 GLN 108 HG2 0.08 0.02 0.04 -0.04 2.40 2.51 1v7nK1 GLN 108 HG3 0.12 -0.02 -0.04 -0.04 2.39 2.41 1v7nK1 GLN 108 HE21 0.08 0.01 0.13 -0.04 6.97 7.14 1v7nK1 GLN 108 HE22 0.07 0.01 0.07 -0.04 7.69 7.79 1v7nK1 GLY 109 H 0.28 -0.20 0.10 -0.55 8.43 8.06 1v7nK1 GLY 109 HA2 0.05 0.14 0.37 -0.51 4.01 4.06 1v7nK1 GLY 109 HA3 -0.10 0.15 0.54 -0.51 4.01 4.09 1v7nK1 THR 110 H 0.10 0.46 0.30 -0.55 8.28 8.59 1v7nK1 THR 110 HA 0.03 0.26 0.26 -0.75 4.39 4.19 1v7nK1 THR 110 HB 0.03 -0.03 -0.20 -0.04 4.32 4.09 1v7nK1 THR 110 HG23 0.04 0.04 -0.04 -0.04 1.22 1.22 1v7nK1 LEU 111 H -0.00 0.22 0.04 -0.55 8.37 8.09 1v7nK1 LEU 111 HA -0.03 0.13 0.52 -0.75 4.35 4.22 1v7nK1 LEU 111 HB2 -0.03 -0.01 0.08 -0.04 1.64 1.64 1v7nK1 LEU 111 HB3 -0.03 -0.01 0.21 -0.04 1.64 1.77 1v7nK1 LEU 111 HG -0.07 -0.01 -0.15 -0.04 1.64 1.37 1v7nK1 LEU 111 HD13 -0.06 -0.03 -0.17 -0.04 0.93 0.63 1v7nK1 LEU 111 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.68 1v7nK1 VAL 112 H 0.08 0.74 0.39 -0.55 8.24 8.90 1v7nK1 VAL 112 HA 0.02 0.15 1.23 -0.75 4.13 4.78 1v7nK1 VAL 112 HB 0.29 0.09 0.16 -0.04 2.12 2.62 1v7nK1 VAL 112 HG13 -0.05 0.01 -0.20 -0.04 0.97 0.69 1v7nK1 VAL 112 HG23 -0.06 -0.06 -0.14 -0.04 0.95 0.64 1v7nK1 THR 113 H 0.02 0.84 0.18 -0.55 8.28 8.78 1v7nK1 THR 113 HA 0.05 0.03 0.89 -0.75 4.39 4.61 1v7nK1 THR 113 HB 0.08 -0.02 -0.04 -0.04 4.32 4.31 1v7nK1 THR 113 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 1v7nK1 VAL 114 H 0.07 0.15 0.06 -0.55 8.24 7.97 1v7nK1 VAL 114 HA 0.06 0.45 0.89 -0.75 4.13 4.78 1v7nK1 VAL 114 HB 0.05 0.05 0.11 -0.04 2.12 2.28 1v7nK1 VAL 114 HG13 0.03 -0.02 -0.20 -0.04 0.97 0.73 1v7nK1 VAL 114 HG23 0.07 -0.10 -0.06 -0.04 0.95 0.81 1v7nK1 SER 115 H 0.07 0.48 0.12 -0.55 8.46 8.57 1v7nK1 SER 115 HA 0.04 -0.05 0.42 -0.75 4.49 4.15 1v7nK1 SER 115 HB2 0.16 0.14 -0.21 -0.04 3.95 4.01 1v7nK1 SER 115 HB3 0.13 0.00 -0.08 -0.04 3.93 3.94 1v7nK1 ALA 116 H -0.00 0.10 0.14 -0.55 8.40 8.10 1v7nK1 ALA 116 HA -0.01 0.06 0.52 -0.75 4.34 4.15 1v7nK1 ALA 116 HB3 -0.03 -0.00 0.08 -0.04 1.41 1.41 1v7nK1 ALA 117 H -0.12 -0.08 -0.36 -0.55 8.40 7.30 1v7nK1 ALA 117 HA -0.20 -0.04 0.15 -0.75 4.34 3.50 1v7nK1 ALA 117 HB3 -0.71 0.03 0.02 -0.04 1.41 0.71 1v7nK1 LYS 118 H -0.16 0.06 0.11 -0.55 8.42 7.88 1v7nK1 LYS 118 HA -0.01 0.15 0.83 -0.75 4.32 4.54 1v7nK1 LYS 118 HB2 -0.05 -0.06 0.08 -0.04 1.87 1.81 1v7nK1 LYS 118 HB3 -0.02 0.02 -0.06 -0.04 1.79 1.68 1v7nK1 LYS 118 HG2 0.01 -0.00 0.08 -0.04 1.46 1.51 1v7nK1 LYS 118 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1v7nK1 LYS 118 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.56 1v7nK1 LYS 118 HD3 0.01 0.03 -0.16 -0.04 1.68 1.52 1v7nK1 LYS 118 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 1v7nK1 LYS 118 HE3 0.03 0.13 0.02 -0.04 2.99 3.13 1v7nK1 THR 119 H 0.06 0.13 0.11 -0.55 8.28 8.04 1v7nK1 THR 119 HA 0.24 0.25 0.64 -0.75 4.39 4.76 1v7nK1 THR 119 HB 0.10 -0.06 0.26 -0.04 4.32 4.57 1v7nK1 THR 119 HG23 0.16 -0.00 0.15 -0.04 1.22 1.49 1v7nK1 THR 120 H 0.19 0.35 0.21 -0.55 8.28 8.47 1v7nK1 THR 120 HA 0.08 0.11 0.86 -0.75 4.39 4.68 1v7nK1 THR 120 HB 0.14 -0.10 0.05 -0.04 4.32 4.36 1v7nK1 THR 120 HG23 0.05 0.10 0.02 -0.04 1.22 1.35 1v7nK1 PRO 121 HA -0.19 -0.00 0.41 -0.51 4.44 4.15 1v7nK1 PRO 121 HB2 -0.04 0.18 0.08 -0.04 2.28 2.46 1v7nK1 PRO 121 HB3 0.01 0.01 0.14 -0.04 2.02 2.14 1v7nK1 PRO 121 HG2 0.01 0.04 -0.02 -0.04 2.03 2.02 1v7nK1 PRO 121 HG3 0.02 -0.02 0.08 -0.04 2.03 2.07 1v7nK1 PRO 121 HD2 0.05 0.03 0.31 -0.04 3.68 4.03 1v7nK1 PRO 121 HD3 0.06 0.20 0.19 -0.04 3.65 4.06 1v7nK1 PRO 122 HA 0.02 0.48 0.37 -0.51 4.44 4.80 1v7nK1 PRO 122 HB2 -0.22 -0.15 -0.25 -0.04 2.28 1.61 1v7nK1 PRO 122 HB3 -0.32 -0.01 -0.30 -0.04 2.02 1.35 1v7nK1 PRO 122 HG2 -0.21 -0.02 -0.39 -0.04 2.03 1.37 1v7nK1 PRO 122 HG3 -0.32 -0.01 -0.22 -0.04 2.03 1.44 1v7nK1 PRO 122 HD2 -0.14 0.09 0.10 -0.04 3.68 3.68 1v7nK1 PRO 122 HD3 -0.42 0.08 0.06 -0.04 3.65 3.33 1v7nK1 SER 123 H -0.11 0.23 0.24 -0.55 8.46 8.27 1v7nK1 SER 123 HA -0.21 0.11 0.72 -0.75 4.49 4.37 1v7nK1 SER 123 HB2 0.02 0.14 -0.08 -0.04 3.95 3.99 1v7nK1 SER 123 HB3 -0.07 -0.07 0.03 -0.04 3.93 3.78 1v7nK1 VAL 124 H -0.42 0.21 0.15 -0.55 8.24 7.63 1v7nK1 VAL 124 HA -0.42 0.33 1.08 -0.75 4.13 4.37 1v7nK1 VAL 124 HB -0.21 0.01 -0.07 -0.04 2.12 1.80 1v7nK1 VAL 124 HG13 -0.22 -0.03 -0.15 -0.04 0.97 0.53 1v7nK1 VAL 124 HG23 -0.20 0.00 -0.05 -0.04 0.95 0.66 1v7nK1 TYR 125 H -0.17 1.04 0.47 -0.55 8.29 9.08 1v7nK1 TYR 125 HA -0.01 0.25 1.08 -0.75 4.56 5.13 1v7nK1 TYR 125 HB2 0.00 -0.09 0.05 -0.04 3.06 2.97 1v7nK1 TYR 125 HB3 0.01 0.08 -0.02 -0.04 2.98 3.00 1v7nK1 TYR 125 HD2 0.00 0.01 -0.08 -0.04 7.15 7.03 1v7nK1 TYR 125 HE2 0.00 -0.02 -0.10 -0.04 6.85 6.69 1v7nK1 PRO 126 HA 0.05 0.08 0.49 -0.51 4.44 4.55 1v7nK1 PRO 126 HB2 0.08 -0.01 0.04 -0.04 2.28 2.34 1v7nK1 PRO 126 HB3 0.05 0.04 -0.02 -0.04 2.02 2.05 1v7nK1 PRO 126 HG2 0.09 0.02 0.15 -0.04 2.03 2.25 1v7nK1 PRO 126 HG3 0.07 0.06 0.10 -0.04 2.03 2.22 1v7nK1 PRO 126 HD2 0.17 0.10 0.24 -0.04 3.68 4.15 1v7nK1 PRO 126 HD3 0.08 0.20 0.22 -0.04 3.65 4.11 1v7nK1 LEU 127 H 0.10 0.58 0.16 -0.55 8.37 8.66 1v7nK1 LEU 127 HA 0.06 0.13 0.77 -0.75 4.35 4.56 1v7nK1 LEU 127 HB2 0.07 -0.06 0.06 -0.04 1.64 1.67 1v7nK1 LEU 127 HB3 0.05 0.01 -0.01 -0.04 1.64 1.65 1v7nK1 LEU 127 HG 0.10 -0.01 -0.30 -0.04 1.64 1.39 1v7nK1 LEU 127 HD13 0.07 -0.02 -0.29 -0.04 0.93 0.66 1v7nK1 LEU 127 HD23 0.08 0.03 -0.29 -0.04 0.89 0.67 1v7nK1 ALA 128 H 0.06 0.14 -0.17 -0.55 8.40 7.89 1v7nK1 ALA 128 HA -0.08 0.05 0.62 -0.75 4.34 4.17 1v7nK1 ALA 128 HB3 0.17 -0.03 0.16 -0.04 1.41 1.67 1v7nK1 PRO 129 HA 0.05 0.06 0.45 -0.51 4.44 4.49 1v7nK1 PRO 129 HB2 0.16 0.05 -0.05 -0.04 2.28 2.40 1v7nK1 PRO 129 HB3 0.09 -0.00 0.11 -0.04 2.02 2.17 1v7nK1 PRO 129 HG2 0.41 0.01 0.02 -0.04 2.03 2.43 1v7nK1 PRO 129 HG3 -0.01 0.22 0.08 -0.04 2.03 2.28 1v7nK1 PRO 129 HD2 0.44 0.12 0.15 -0.04 3.68 4.35 1v7nK1 PRO 129 HD3 0.04 0.09 0.21 -0.04 3.65 3.94 1v7nK1 GLY 130 H 0.05 0.05 0.12 -0.55 8.43 8.11 1v7nK1 GLY 130 HA2 0.05 0.08 0.30 -0.51 4.01 3.92 1v7nK1 GLY 130 HA3 0.04 -0.01 0.29 -0.51 4.01 3.82 1v7nK1 SER 131 H 0.04 0.10 0.11 -0.55 8.46 8.16 1v7nK1 SER 131 HA 0.05 0.20 0.21 -0.75 4.49 4.20 1v7nK1 SER 131 HB2 0.03 -0.01 0.04 -0.04 3.95 3.97 1v7nK1 SER 131 HB3 0.02 -0.07 0.03 -0.04 3.93 3.87 1v7nK1 ALA 132 H 0.03 -0.06 -0.30 -0.55 8.40 7.52 1v7nK1 ALA 132 HA 0.02 0.27 0.50 -0.75 4.34 4.38 1v7nK1 ALA 132 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 1v7nK1 ALA 133 H 0.05 0.88 -0.34 -0.55 8.40 8.44 1v7nK1 ALA 133 HA 0.04 -0.12 0.39 -0.75 4.34 3.90 1v7nK1 ALA 133 HB3 0.08 0.01 -0.10 -0.04 1.41 1.36 1v7nK1 GLN 134 H 0.03 0.05 0.18 -0.55 8.47 8.19 1v7nK1 GLN 134 HA 0.03 0.20 0.66 -0.75 4.36 4.49 1v7nK1 GLN 134 HB2 0.02 -0.07 0.15 -0.04 2.15 2.21 1v7nK1 GLN 134 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 1v7nK1 GLN 134 HG2 0.02 0.18 -0.01 -0.04 2.40 2.55 1v7nK1 GLN 134 HG3 0.02 -0.06 0.05 -0.04 2.39 2.36 1v7nK1 GLN 134 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1v7nK1 GLN 134 HE22 0.01 -0.03 0.01 -0.04 7.69 7.65 1v7nK1 THR 135 H 0.04 0.29 -0.02 -0.55 8.28 8.04 1v7nK1 THR 135 HA 0.06 0.11 0.71 -0.75 4.39 4.51 1v7nK1 THR 135 HB 0.12 -0.03 0.03 -0.04 4.32 4.41 1v7nK1 THR 135 HG23 0.13 0.03 -0.18 -0.04 1.22 1.16 1v7nK1 ASN 136 H 0.05 0.13 -0.04 -0.55 8.53 8.12 1v7nK1 ASN 136 HA 0.02 0.23 0.82 -0.75 4.76 5.07 1v7nK1 ASN 136 HB2 0.02 -0.26 0.12 -0.04 2.88 2.72 1v7nK1 ASN 136 HB3 0.02 0.04 -0.10 -0.04 2.79 2.70 1v7nK1 ASN 136 HD21 0.02 0.00 -0.41 -0.04 7.03 6.60 1v7nK1 ASN 136 HD22 0.02 0.09 -0.34 -0.04 7.74 7.47 1v7nK1 SER 137 H 0.02 0.14 0.15 -0.55 8.46 8.22 1v7nK1 SER 137 HA 0.01 0.27 1.01 -0.75 4.49 5.03 1v7nK1 SER 137 HB2 0.01 0.06 0.01 -0.04 3.95 3.99 1v7nK1 SER 137 HB3 0.01 -0.08 0.20 -0.04 3.93 4.03 1v7nK1 MET 138 H 0.01 0.10 0.21 -0.55 8.47 8.24 1v7nK1 MET 138 HA 0.01 0.12 0.78 -0.75 4.52 4.68 1v7nK1 MET 138 HB2 -0.00 -0.03 -0.00 -0.04 2.15 2.07 1v7nK1 MET 138 HB3 -0.02 0.11 -0.09 -0.04 2.03 1.99 1v7nK1 MET 138 HG2 0.00 -0.14 0.05 -0.04 2.63 2.50 1v7nK1 MET 138 HG3 -0.01 0.06 -0.03 -0.04 2.56 2.54 1v7nK1 MET 138 HE3 -0.02 0.02 -0.07 -0.04 2.10 1.98 1v7nK1 VAL 139 H 0.03 0.80 0.31 -0.55 8.24 8.83 1v7nK1 VAL 139 HA 0.04 0.18 0.97 -0.75 4.13 4.57 1v7nK1 VAL 139 HB 0.11 -0.00 -0.03 -0.04 2.12 2.15 1v7nK1 VAL 139 HG13 0.12 0.06 -0.02 -0.04 0.97 1.09 1v7nK1 VAL 139 HG23 0.24 -0.02 -0.09 -0.04 0.95 1.04 1v7nK1 THR 140 H -0.02 0.13 0.08 -0.55 8.28 7.92 1v7nK1 THR 140 HA -0.13 0.23 1.07 -0.75 4.39 4.80 1v7nK1 THR 140 HB -0.03 -0.03 0.10 -0.04 4.32 4.32 1v7nK1 THR 140 HG23 -0.04 0.06 -0.08 -0.04 1.22 1.11 1v7nK1 LEU 141 H -0.29 0.67 0.17 -0.55 8.37 8.37 1v7nK1 LEU 141 HA -0.23 0.28 0.67 -0.75 4.35 4.31 1v7nK1 LEU 141 HB2 -0.55 0.05 0.12 -0.04 1.64 1.22 1v7nK1 LEU 141 HB3 -0.28 -0.11 0.21 -0.04 1.64 1.42 1v7nK1 LEU 141 HG -0.58 -0.02 -0.25 -0.04 1.64 0.75 1v7nK1 LEU 141 HD13 -1.70 -0.01 -0.07 -0.04 0.93 -0.90 1v7nK1 LEU 141 HD23 -0.62 0.13 0.26 -0.04 0.89 0.62 1v7nK1 GLY 142 H 0.17 0.26 0.25 -0.55 8.43 8.57 1v7nK1 GLY 142 HA2 0.50 0.13 0.74 -0.51 4.01 4.87 1v7nK1 GLY 142 HA3 0.18 0.08 0.54 -0.51 4.01 4.30 1v7nK1 CYS 143 H 0.32 0.61 0.44 -0.55 8.50 9.32 1v7nK1 CYS 143 HA 0.06 0.20 0.80 -0.75 4.58 4.88 1v7nK1 CYS 143 HB2 -0.14 -0.07 0.05 -0.04 2.97 2.77 1v7nK1 CYS 143 HB3 -0.12 0.01 -0.19 -0.04 2.97 2.63 1v7nK1 LEU 144 H 0.05 0.86 0.34 -0.55 8.37 9.07 1v7nK1 LEU 144 HA 0.06 0.22 1.07 -0.75 4.35 4.94 1v7nK1 LEU 144 HB2 0.14 0.03 0.02 -0.04 1.64 1.79 1v7nK1 LEU 144 HB3 0.31 -0.06 0.18 -0.04 1.64 2.02 1v7nK1 LEU 144 HG 0.22 -0.02 -0.19 -0.04 1.64 1.61 1v7nK1 LEU 144 HD13 0.07 0.02 -0.05 -0.04 0.93 0.93 1v7nK1 LEU 144 HD23 0.09 -0.00 -0.08 -0.04 0.89 0.86 1v7nK1 VAL 145 H -0.02 0.71 0.21 -0.55 8.24 8.59 1v7nK1 VAL 145 HA -0.21 0.23 0.86 -0.75 4.13 4.25 1v7nK1 VAL 145 HB -0.25 0.00 -0.09 -0.04 2.12 1.74 1v7nK1 VAL 145 HG13 -0.14 0.04 -0.20 -0.04 0.97 0.62 1v7nK1 VAL 145 HG23 -0.36 -0.01 -0.10 -0.04 0.95 0.44 1v7nK1 LYS 146 H -0.14 0.84 0.34 -0.55 8.42 8.90 1v7nK1 LYS 146 HA 0.14 0.09 0.77 -0.75 4.32 4.57 1v7nK1 LYS 146 HB2 0.27 -0.03 -0.13 -0.04 1.87 1.94 1v7nK1 LYS 146 HB3 0.25 0.02 0.08 -0.04 1.79 2.10 1v7nK1 LYS 146 HG2 0.14 0.04 -0.09 -0.04 1.46 1.51 1v7nK1 LYS 146 HG3 0.15 -0.05 -0.07 -0.04 1.46 1.46 1v7nK1 LYS 146 HD2 0.26 0.00 -0.09 -0.04 1.69 1.83 1v7nK1 LYS 146 HD3 0.13 0.03 -0.15 -0.04 1.68 1.66 1v7nK1 LYS 146 HE2 0.06 -0.01 -0.07 -0.04 2.99 2.93 1v7nK1 LYS 146 HE3 0.05 -0.00 -0.06 -0.04 2.99 2.93 1v7nK1 GLY 147 H 0.20 0.11 0.28 -0.55 8.43 8.48 1v7nK1 GLY 147 HA2 0.12 -0.03 0.31 -0.51 4.01 3.90 1v7nK1 GLY 147 HA3 0.11 -0.03 0.32 -0.51 4.01 3.90 1v7nK1 TYR 148 H 0.17 0.31 0.24 -0.55 8.29 8.46 1v7nK1 TYR 148 HA 0.01 0.65 0.48 -0.75 4.56 4.95 1v7nK1 TYR 148 HB2 -0.35 0.07 -0.28 -0.04 3.06 2.46 1v7nK1 TYR 148 HB3 -0.12 -0.12 -0.58 -0.04 2.98 2.12 1v7nK1 TYR 148 HD2 0.13 0.14 -0.33 -0.04 7.15 7.06 1v7nK1 TYR 148 HE2 0.05 -0.12 -0.32 -0.04 6.85 6.41 1v7nK1 PHE 149 H 0.28 1.31 0.30 -0.55 8.34 9.67 1v7nK1 PHE 149 HA 0.13 -0.18 0.22 -0.75 4.62 4.05 1v7nK1 PHE 149 HB2 0.01 0.08 0.00 -0.04 3.15 3.20 1v7nK1 PHE 149 HB3 0.06 0.04 0.17 -0.04 3.06 3.29 1v7nK1 PHE 149 HD2 -0.04 0.06 -0.19 -0.04 7.28 7.07 1v7nK1 PHE 149 HE2 -0.04 -0.02 -0.11 -0.04 7.38 7.17 1v7nK1 PHE 149 HZ 0.03 -0.05 -0.07 -0.04 7.32 7.19 1v7nK1 PRO 150 HA -0.83 0.02 0.26 -0.51 4.44 3.38 1v7nK1 PRO 150 HB2 -0.20 0.20 -0.10 -0.04 2.28 2.14 1v7nK1 PRO 150 HB3 -0.40 -0.00 0.00 -0.04 2.02 1.58 1v7nK1 PRO 150 HG2 0.02 -0.00 -0.01 -0.04 2.03 1.99 1v7nK1 PRO 150 HG3 0.23 0.04 -0.06 -0.04 2.03 2.20 1v7nK1 PRO 150 HD2 -0.03 0.07 0.12 -0.04 3.68 3.80 1v7nK1 PRO 150 HD3 0.20 0.18 0.53 -0.04 3.65 4.53 1v7nK1 GLU 151 H -0.47 0.08 0.03 -0.55 8.60 7.70 1v7nK1 GLU 151 HA -0.02 0.03 0.52 -0.75 4.29 4.07 1v7nK1 GLU 151 HB2 -0.91 -0.02 0.06 -0.04 2.09 1.18 1v7nK1 GLU 151 HB3 -0.30 0.05 -0.13 -0.04 1.99 1.57 1v7nK1 GLU 151 HG2 -0.02 -0.18 0.10 -0.04 2.34 2.20 1v7nK1 GLU 151 HG3 -0.68 0.01 -0.02 -0.04 2.34 1.60 1v7nK1 PRO 152 HA -0.03 -0.08 0.32 -0.51 4.44 4.14 1v7nK1 PRO 152 HB2 -0.02 0.07 -0.23 -0.04 2.28 2.06 1v7nK1 PRO 152 HB3 -0.04 0.01 -0.06 -0.04 2.02 1.89 1v7nK1 PRO 152 HG2 -0.06 0.02 0.06 -0.04 2.03 2.01 1v7nK1 PRO 152 HG3 -0.04 -0.00 0.04 -0.04 2.03 1.99 1v7nK1 PRO 152 HD2 -0.12 0.10 -0.07 -0.04 3.68 3.55 1v7nK1 PRO 152 HD3 -0.08 0.12 0.38 -0.04 3.65 4.03 1v7nK1 VAL 153 H 0.13 0.07 0.11 -0.55 8.24 8.00 1v7nK1 VAL 153 HA 0.02 0.38 0.85 -0.75 4.13 4.63 1v7nK1 VAL 153 HB -0.29 -0.07 0.00 -0.04 2.12 1.72 1v7nK1 VAL 153 HG13 -0.23 -0.02 -0.26 -0.04 0.97 0.42 1v7nK1 VAL 153 HG23 0.02 0.08 -0.14 -0.04 0.95 0.87 1v7nK1 THR 154 H -0.03 0.54 0.18 -0.55 8.28 8.41 1v7nK1 THR 154 HA -0.03 0.17 0.94 -0.75 4.39 4.72 1v7nK1 THR 154 HB -0.02 -0.00 -0.04 -0.04 4.32 4.21 1v7nK1 THR 154 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 1v7nK1 VAL 155 H -0.04 0.18 0.02 -0.55 8.24 7.85 1v7nK1 VAL 155 HA -0.16 0.40 1.32 -0.75 4.13 4.93 1v7nK1 VAL 155 HB -0.19 -0.01 -0.10 -0.04 2.12 1.77 1v7nK1 VAL 155 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 1v7nK1 VAL 155 HG23 -0.37 -0.02 -0.26 -0.04 0.95 0.26 1v7nK1 THR 156 H -0.13 0.52 0.23 -0.55 8.28 8.36 1v7nK1 THR 156 HA 0.03 0.24 1.05 -0.75 4.39 4.97 1v7nK1 THR 156 HB 0.03 0.06 0.08 -0.04 4.32 4.45 1v7nK1 THR 156 HG23 -0.03 0.04 -0.09 -0.04 1.22 1.10 1v7nK1 TRP 157 H 0.28 0.30 0.16 -0.55 7.97 8.16 1v7nK1 TRP 157 HA -0.02 0.15 1.02 -0.75 4.62 5.01 1v7nK1 TRP 157 HB2 -0.03 0.29 0.08 -0.04 3.23 3.54 1v7nK1 TRP 157 HB3 -0.03 -0.04 -0.12 -0.04 3.23 2.99 1v7nK1 TRP 157 HD1 -0.02 0.06 -0.17 -0.04 7.22 7.05 1v7nK1 TRP 157 HE1 0.00 -0.03 -0.35 -0.04 10.20 9.78 1v7nK1 TRP 157 HE3 -0.05 -0.07 -0.35 -0.04 7.59 7.07 1v7nK1 TRP 157 HZ2 -0.01 0.27 -0.23 -0.04 7.44 7.43 1v7nK1 TRP 157 HZ3 -0.11 0.04 -0.12 -0.04 7.13 6.90 1v7nK1 TRP 157 HH2 -0.07 0.01 -0.22 -0.04 7.19 6.86 1v7nK1 ASN 158 H 0.18 0.79 0.24 -0.55 8.53 9.19 1v7nK1 ASN 158 HA 0.10 0.06 0.35 -0.75 4.76 4.52 1v7nK1 ASN 158 HB2 0.17 -0.03 -0.59 -0.04 2.88 2.39 1v7nK1 ASN 158 HB3 0.09 -0.11 0.28 -0.04 2.79 3.01 1v7nK1 ASN 158 HD21 0.08 0.28 0.04 -0.04 7.03 7.40 1v7nK1 ASN 158 HD22 0.07 -0.06 -0.03 -0.04 7.74 7.68 1v7nK1 SER 159 H 0.03 0.13 -0.20 -0.55 8.46 7.88 1v7nK1 SER 159 HA 0.01 -0.01 0.08 -0.75 4.49 3.81 1v7nK1 SER 159 HB2 0.01 0.04 0.06 -0.04 3.95 4.01 1v7nK1 SER 159 HB3 0.00 -0.02 0.02 -0.04 3.93 3.89 1v7nK1 GLY 160 H 0.06 -0.04 -0.42 -0.55 8.43 7.48 1v7nK1 GLY 160 HA2 0.07 -0.02 0.19 -0.51 4.01 3.75 1v7nK1 GLY 160 HA3 0.04 -0.01 0.31 -0.51 4.01 3.84 1v7nK1 SER 161 H 0.07 0.25 -0.05 -0.55 8.46 8.18 1v7nK1 SER 161 HA 0.03 0.25 0.88 -0.75 4.49 4.89 1v7nK1 SER 161 HB2 0.04 -0.06 0.09 -0.04 3.95 3.99 1v7nK1 SER 161 HB3 0.03 -0.09 0.10 -0.04 3.93 3.93 1v7nK1 LEU 162 H 0.08 0.12 0.05 -0.55 8.37 8.08 1v7nK1 LEU 162 HA -0.00 0.06 0.75 -0.75 4.35 4.40 1v7nK1 LEU 162 HB2 0.06 0.00 0.01 -0.04 1.64 1.67 1v7nK1 LEU 162 HB3 0.07 -0.08 -0.05 -0.04 1.64 1.54 1v7nK1 LEU 162 HG -0.04 0.05 -0.06 -0.04 1.64 1.55 1v7nK1 LEU 162 HD13 -0.23 -0.02 -0.20 -0.04 0.93 0.45 1v7nK1 LEU 162 HD23 -0.12 0.00 -0.10 -0.04 0.89 0.63 1v7nK1 SER 163 H -0.02 0.01 0.16 -0.55 8.46 8.07 1v7nK1 SER 163 HA 0.04 0.13 0.52 -0.75 4.49 4.41 1v7nK1 SER 163 HB2 -0.00 -0.02 -0.08 -0.04 3.95 3.80 1v7nK1 SER 163 HB3 0.02 0.07 -0.19 -0.04 3.93 3.79 1v7nK1 SER 164 H -0.06 -0.10 0.12 -0.55 8.46 7.87 1v7nK1 SER 164 HA -0.08 0.16 0.43 -0.75 4.49 4.25 1v7nK1 SER 164 HB2 -0.04 -0.02 0.11 -0.04 3.95 3.96 1v7nK1 SER 164 HB3 -0.07 0.07 0.06 -0.04 3.93 3.95 1v7nK1 GLY 165 H -0.15 0.21 0.26 -0.55 8.43 8.21 1v7nK1 GLY 165 HA2 -0.29 0.06 0.40 -0.51 4.01 3.67 1v7nK1 GLY 165 HA3 -0.19 0.13 0.61 -0.51 4.01 4.05 1v7nK1 VAL 166 H -0.19 0.07 -0.41 -0.55 8.24 7.17 1v7nK1 VAL 166 HA -0.28 0.26 0.82 -0.75 4.13 4.18 1v7nK1 VAL 166 HB 0.02 -0.07 -0.06 -0.04 2.12 1.96 1v7nK1 VAL 166 HG13 -0.20 0.00 -0.49 -0.04 0.97 0.23 1v7nK1 VAL 166 HG23 0.01 0.02 -0.23 -0.04 0.95 0.71 1v7nK1 HIS 167 H 0.11 0.11 -0.13 -0.55 8.41 7.95 1v7nK1 HIS 167 HA -0.18 0.10 0.69 -0.75 4.63 4.49 1v7nK1 HIS 167 HB2 -0.04 0.20 -0.09 -0.04 3.26 3.29 1v7nK1 HIS 167 HB3 -0.30 -0.05 0.09 -0.04 3.20 2.89 1v7nK1 HIS 167 HD2 0.01 -0.03 -0.09 -0.04 6.97 6.82 1v7nK1 HIS 167 HE1 -0.07 -0.04 0.03 -0.04 7.75 7.63 1v7nK1 THR 168 H 0.00 0.16 0.16 -0.55 8.28 8.05 1v7nK1 THR 168 HA 0.17 0.17 1.19 -0.75 4.39 5.17 1v7nK1 THR 168 HB 0.04 0.01 0.12 -0.04 4.32 4.45 1v7nK1 THR 168 HG23 0.10 0.03 -0.01 -0.04 1.22 1.30 1v7nK1 PHE 169 H 0.32 0.33 0.26 -0.55 8.34 8.69 1v7nK1 PHE 169 HA 0.02 0.15 0.58 -0.75 4.62 4.61 1v7nK1 PHE 169 HB2 0.05 -0.10 0.21 -0.04 3.15 3.27 1v7nK1 PHE 169 HB3 0.03 0.09 0.12 -0.04 3.06 3.26 1v7nK1 PHE 169 HD2 0.03 0.26 0.09 -0.04 7.28 7.62 1v7nK1 PHE 169 HE2 -0.01 -0.05 -0.01 -0.04 7.38 7.28 1v7nK1 PHE 169 HZ -0.07 -0.02 -0.04 -0.04 7.32 7.15 1v7nK1 PRO 170 HA 0.06 0.01 0.64 -0.51 4.44 4.64 1v7nK1 PRO 170 HB2 0.10 0.03 0.08 -0.04 2.28 2.45 1v7nK1 PRO 170 HB3 0.06 0.03 0.10 -0.04 2.02 2.17 1v7nK1 PRO 170 HG2 0.07 0.02 0.10 -0.04 2.03 2.18 1v7nK1 PRO 170 HG3 0.03 0.05 0.10 -0.04 2.03 2.17 1v7nK1 PRO 170 HD2 0.24 0.07 0.23 -0.04 3.68 4.18 1v7nK1 PRO 170 HD3 0.02 0.16 0.21 -0.04 3.65 4.01 1v7nK1 ALA 171 H 0.05 0.06 0.16 -0.55 8.40 8.12 1v7nK1 ALA 171 HA 0.17 0.08 0.45 -0.75 4.34 4.29 1v7nK1 ALA 171 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.37 1v7nK1 VAL 172 H 0.20 0.69 0.46 -0.55 8.24 9.04 1v7nK1 VAL 172 HA 0.15 0.24 0.74 -0.75 4.13 4.51 1v7nK1 VAL 172 HB 0.06 -0.01 0.09 -0.04 2.12 2.22 1v7nK1 VAL 172 HG13 0.07 0.03 0.06 -0.04 0.97 1.08 1v7nK1 VAL 172 HG23 0.08 -0.01 0.04 -0.04 0.95 1.03 1v7nK1 LEU 173 H 0.04 0.22 0.14 -0.55 8.37 8.23 1v7nK1 LEU 173 HA -0.26 0.15 0.68 -0.75 4.35 4.18 1v7nK1 LEU 173 HB2 -0.04 -0.00 0.01 -0.04 1.64 1.57 1v7nK1 LEU 173 HB3 -0.08 0.04 -0.03 -0.04 1.64 1.53 1v7nK1 LEU 173 HG -0.72 0.00 -0.16 -0.04 1.64 0.72 1v7nK1 LEU 173 HD13 -0.10 0.01 -0.07 -0.04 0.93 0.74 1v7nK1 LEU 173 HD23 -0.43 0.02 -0.32 -0.04 0.89 0.12 1v7nK1 GLN 174 H -0.11 0.74 0.16 -0.55 8.47 8.72 1v7nK1 GLN 174 HA -0.02 0.22 0.91 -0.75 4.36 4.71 1v7nK1 GLN 174 HB2 -0.01 0.15 0.06 -0.04 2.15 2.31 1v7nK1 GLN 174 HB3 -0.02 -0.68 0.29 -0.04 2.02 1.58 1v7nK1 GLN 174 HG2 -0.00 0.01 0.02 -0.04 2.40 2.38 1v7nK1 GLN 174 HG3 0.00 0.04 -0.01 -0.04 2.39 2.38 1v7nK1 GLN 174 HE21 0.02 0.03 -0.02 -0.04 6.97 6.96 1v7nK1 GLN 174 HE22 0.00 -0.06 0.03 -0.04 7.69 7.62 1v7nK1 SER 175 H -0.03 0.22 0.12 -0.55 8.46 8.23 1v7nK1 SER 175 HA -0.03 0.11 0.43 -0.75 4.49 4.24 1v7nK1 SER 175 HB2 -0.03 0.09 0.18 -0.04 3.95 4.14 1v7nK1 SER 175 HB3 -0.02 0.04 0.13 -0.04 3.93 4.03 1v7nK1 ASP 176 H -0.06 0.51 -0.03 -0.55 8.40 8.26 1v7nK1 ASP 176 HA -0.10 -0.01 0.11 -0.75 4.63 3.88 1v7nK1 ASP 176 HB2 -0.08 -0.02 0.13 -0.04 2.71 2.71 1v7nK1 ASP 176 HB3 -0.06 0.00 0.10 -0.04 2.70 2.70 1v7nK1 LEU 177 H -0.09 -0.13 -0.72 -0.55 8.37 6.89 1v7nK1 LEU 177 HA 0.04 0.29 0.39 -0.75 4.35 4.32 1v7nK1 LEU 177 HB2 -0.01 -0.08 -0.03 -0.04 1.64 1.47 1v7nK1 LEU 177 HB3 0.03 -0.06 -0.08 -0.04 1.64 1.49 1v7nK1 LEU 177 HG -0.01 0.05 -0.06 -0.04 1.64 1.58 1v7nK1 LEU 177 HD13 0.05 -0.06 -0.22 -0.04 0.93 0.66 1v7nK1 LEU 177 HD23 0.12 0.15 -0.03 -0.04 0.89 1.09 1v7nK1 TYR 178 H -0.09 0.70 0.27 -0.55 8.29 8.62 1v7nK1 TYR 178 HA -0.08 0.43 0.73 -0.75 4.56 4.88 1v7nK1 TYR 178 HB2 -1.28 0.12 -0.02 -0.04 3.06 1.83 1v7nK1 TYR 178 HB3 -0.72 -0.03 -0.10 -0.04 2.98 2.09 1v7nK1 TYR 178 HD2 -0.34 0.16 -0.19 -0.04 7.15 6.74 1v7nK1 TYR 178 HE2 -0.37 -0.00 -0.15 -0.04 6.85 6.29 1v7nK1 THR 179 H 0.26 0.62 0.45 -0.55 8.28 9.07 1v7nK1 THR 179 HA 0.42 0.26 0.55 -0.75 4.39 4.87 1v7nK1 THR 179 HB 0.15 0.01 -0.26 -0.04 4.32 4.18 1v7nK1 THR 179 HG23 0.10 -0.00 -0.11 -0.04 1.22 1.17 1v7nK1 LEU 180 H 0.14 0.45 0.23 -0.55 8.37 8.64 1v7nK1 LEU 180 HA 0.14 0.10 0.75 -0.75 4.35 4.59 1v7nK1 LEU 180 HB2 0.19 0.02 -0.19 -0.04 1.64 1.62 1v7nK1 LEU 180 HB3 0.07 0.00 -0.06 -0.04 1.64 1.62 1v7nK1 LEU 180 HG 0.11 0.04 -0.30 -0.04 1.64 1.45 1v7nK1 LEU 180 HD13 0.07 0.05 -0.06 -0.04 0.93 0.95 1v7nK1 LEU 180 HD23 -0.09 -0.04 -0.20 -0.04 0.89 0.52 1v7nK1 SER 181 H 0.13 0.22 0.18 -0.55 8.46 8.45 1v7nK1 SER 181 HA 0.09 0.33 1.08 -0.75 4.49 5.24 1v7nK1 SER 181 HB2 -0.05 0.02 -0.03 -0.04 3.95 3.84 1v7nK1 SER 181 HB3 0.00 0.06 0.07 -0.04 3.93 4.02 1v7nK1 SER 182 H 0.18 0.43 0.33 -0.55 8.46 8.86 1v7nK1 SER 182 HA 0.42 0.40 1.10 -0.75 4.49 5.65 1v7nK1 SER 182 HB2 0.17 -0.01 -0.05 -0.04 3.95 4.01 1v7nK1 SER 182 HB3 0.25 -0.10 0.07 -0.04 3.93 4.11 1v7nK1 SER 183 H 0.41 0.55 0.23 -0.55 8.46 9.10 1v7nK1 SER 183 HA 0.18 0.19 1.16 -0.75 4.49 5.26 1v7nK1 SER 183 HB2 0.09 0.16 0.11 -0.04 3.95 4.28 1v7nK1 SER 183 HB3 0.29 -0.06 0.05 -0.04 3.93 4.17 1v7nK1 VAL 184 H -0.50 0.18 -0.22 -0.55 8.24 7.15 1v7nK1 VAL 184 HA -0.41 0.38 1.06 -0.75 4.13 4.41 1v7nK1 VAL 184 HB -1.89 -0.08 -0.20 -0.04 2.12 -0.08 1v7nK1 VAL 184 HG13 -1.74 -0.03 -0.13 -0.04 0.97 -0.97 1v7nK1 VAL 184 HG23 -0.55 0.01 -0.44 -0.04 0.95 -0.07 1v7nK1 THR 185 H -0.27 0.85 0.26 -0.55 8.28 8.56 1v7nK1 THR 185 HA -0.19 0.35 1.15 -0.75 4.39 4.95 1v7nK1 THR 185 HB -0.14 0.10 0.19 -0.04 4.32 4.43 1v7nK1 THR 185 HG23 -0.07 -0.03 -0.22 -0.04 1.22 0.85 1v7nK1 VAL 186 H -0.10 0.61 0.39 -0.55 8.24 8.59 1v7nK1 VAL 186 HA -0.07 0.21 0.91 -0.75 4.13 4.42 1v7nK1 VAL 186 HB -0.02 0.03 -0.02 -0.04 2.12 2.07 1v7nK1 VAL 186 HG13 -0.16 0.00 -0.38 -0.04 0.97 0.39 1v7nK1 VAL 186 HG23 -0.04 0.01 -0.19 -0.04 0.95 0.69 1v7nK1 PRO 187 HA 0.01 0.10 0.51 -0.51 4.44 4.55 1v7nK1 PRO 187 HB2 0.02 -0.05 0.11 -0.04 2.28 2.31 1v7nK1 PRO 187 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 1v7nK1 PRO 187 HG2 -0.00 0.07 0.10 -0.04 2.03 2.16 1v7nK1 PRO 187 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 1v7nK1 PRO 187 HD2 0.01 0.08 0.16 -0.04 3.68 3.89 1v7nK1 PRO 187 HD3 -0.02 0.18 0.26 -0.04 3.65 4.03 1v7nK1 SER 188 H 0.03 1.30 0.52 -0.55 8.46 9.77 1v7nK1 SER 188 HA 0.12 0.03 -0.07 -0.75 4.49 3.81 1v7nK1 SER 188 HB2 0.08 -0.00 -0.11 -0.04 3.95 3.89 1v7nK1 SER 188 HB3 0.06 -0.11 -0.45 -0.04 3.93 3.38 1v7nK1 SER 189 H 0.03 -0.02 -0.65 -0.55 8.46 7.28 1v7nK1 SER 189 HA 0.01 0.05 0.19 -0.75 4.49 3.99 1v7nK1 SER 189 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 1v7nK1 SER 189 HB3 0.01 -0.02 0.06 -0.04 3.93 3.93 1v7nK1 THR 190 H 0.07 0.80 -0.36 -0.55 8.28 8.25 1v7nK1 THR 190 HA 0.05 0.05 0.06 -0.75 4.39 3.80 1v7nK1 THR 190 HB 0.07 -0.03 -0.03 -0.04 4.32 4.28 1v7nK1 THR 190 HG23 0.03 -0.03 -0.01 -0.04 1.22 1.17 1v7nK1 TRP 191 H 0.22 0.35 -0.07 -0.55 7.97 7.93 1v7nK1 TRP 191 HA 0.01 0.21 0.45 -0.75 4.62 4.53 1v7nK1 TRP 191 HB2 -0.00 -0.00 -0.11 -0.04 3.23 3.07 1v7nK1 TRP 191 HB3 -0.01 -0.04 -0.06 -0.04 3.23 3.08 1v7nK1 TRP 191 HD1 0.03 0.08 -0.01 -0.04 7.22 7.29 1v7nK1 TRP 191 HE1 0.05 0.16 0.01 -0.04 10.20 10.37 1v7nK1 TRP 191 HE3 -0.00 -0.06 -0.21 -0.04 7.59 7.28 1v7nK1 TRP 191 HZ2 0.04 0.04 -0.51 -0.04 7.44 6.97 1v7nK1 TRP 191 HZ3 0.01 -0.04 -0.08 -0.04 7.13 6.97 1v7nK1 TRP 191 HH2 0.02 0.04 -0.04 -0.04 7.19 7.17 1v7nK1 PRO 192 HA -0.76 0.16 0.26 -0.51 4.44 3.59 1v7nK1 PRO 192 HB2 -0.44 0.03 -0.09 -0.04 2.28 1.74 1v7nK1 PRO 192 HB3 -0.74 -0.00 0.07 -0.04 2.02 1.30 1v7nK1 PRO 192 HG2 -0.83 0.02 0.02 -0.04 2.03 1.20 1v7nK1 PRO 192 HG3 -2.67 0.02 -0.10 -0.04 2.03 -0.77 1v7nK1 PRO 192 HD2 -0.41 0.05 0.07 -0.04 3.68 3.35 1v7nK1 PRO 192 HD3 -0.59 0.21 0.56 -0.04 3.65 3.78 1v7nK1 SER 193 H -0.13 0.16 -0.31 -0.55 8.46 7.64 1v7nK1 SER 193 HA -0.06 -0.03 0.41 -0.75 4.49 4.06 1v7nK1 SER 193 HB2 -0.03 0.14 0.12 -0.04 3.95 4.14 1v7nK1 SER 193 HB3 0.01 -0.12 -0.04 -0.04 3.93 3.74 1v7nK1 GLU 194 H 0.06 0.33 -0.23 -0.55 8.60 8.22 1v7nK1 GLU 194 HA 0.05 0.06 0.54 -0.75 4.29 4.19 1v7nK1 GLU 194 HB2 0.06 0.10 0.14 -0.04 2.09 2.35 1v7nK1 GLU 194 HB3 0.09 0.10 0.09 -0.04 1.99 2.22 1v7nK1 GLU 194 HG2 0.05 -0.04 0.08 -0.04 2.34 2.39 1v7nK1 GLU 194 HG3 0.04 0.01 0.05 -0.04 2.34 2.41 1v7nK1 THR 195 H 0.09 0.03 0.14 -0.55 8.28 8.00 1v7nK1 THR 195 HA 0.23 0.29 0.96 -0.75 4.39 5.12 1v7nK1 THR 195 HB 0.11 0.09 0.05 -0.04 4.32 4.53 1v7nK1 THR 195 HG23 0.07 -0.01 0.04 -0.04 1.22 1.28 1v7nK1 VAL 196 H 0.21 0.29 0.09 -0.55 8.24 8.28 1v7nK1 VAL 196 HA 0.15 0.03 0.51 -0.75 4.13 4.06 1v7nK1 VAL 196 HB 0.07 0.11 -0.03 -0.04 2.12 2.23 1v7nK1 VAL 196 HG13 0.01 0.04 -0.09 -0.04 0.97 0.89 1v7nK1 VAL 196 HG23 0.01 -0.04 -0.20 -0.04 0.95 0.68 1v7nK1 THR 197 H 0.23 0.13 0.07 -0.55 8.28 8.16 1v7nK1 THR 197 HA 0.09 0.08 1.00 -0.75 4.39 4.80 1v7nK1 THR 197 HB 0.06 -0.13 0.10 -0.04 4.32 4.30 1v7nK1 THR 197 HG23 -0.00 0.03 -0.53 -0.04 1.22 0.67 1v7nK1 CYS 198 H -0.23 0.13 0.25 -0.55 8.50 8.10 1v7nK1 CYS 198 HA -0.85 0.03 0.93 -0.75 4.58 3.93 1v7nK1 CYS 198 HB2 -2.39 0.01 -0.01 -0.04 2.97 0.53 1v7nK1 CYS 198 HB3 -1.95 -0.03 0.06 -0.04 2.97 1.01 1v7nK1 ASN 199 H -0.39 0.70 0.37 -0.55 8.53 8.66 1v7nK1 ASN 199 HA -0.18 0.49 1.19 -0.75 4.76 5.50 1v7nK1 ASN 199 HB2 -0.09 -0.00 -0.07 -0.04 2.88 2.67 1v7nK1 ASN 199 HB3 -0.09 -0.05 0.08 -0.04 2.79 2.68 1v7nK1 ASN 199 HD21 -0.05 -0.34 -0.33 -0.04 7.03 6.27 1v7nK1 ASN 199 HD22 -0.13 -0.09 0.34 -0.04 7.74 7.82 1v7nK1 VAL 200 H -0.17 0.45 0.27 -0.55 8.24 8.24 1v7nK1 VAL 200 HA -0.14 0.48 1.31 -0.75 4.13 5.03 1v7nK1 VAL 200 HB -0.17 0.05 -0.07 -0.04 2.12 1.90 1v7nK1 VAL 200 HG13 -0.24 -0.01 -0.17 -0.04 0.97 0.51 1v7nK1 VAL 200 HG23 -0.16 -0.01 -0.37 -0.04 0.95 0.37 1v7nK1 ALA 201 H -0.07 0.42 0.29 -0.55 8.40 8.50 1v7nK1 ALA 201 HA -0.02 0.22 0.38 -0.75 4.34 4.16 1v7nK1 ALA 201 HB3 -0.02 -0.02 0.10 -0.04 1.41 1.43 1v7nK1 HIS 202 H 0.06 0.94 0.26 -0.55 8.41 9.12 1v7nK1 HIS 202 HA -0.01 0.26 0.58 -0.75 4.63 4.71 1v7nK1 HIS 202 HB2 -0.06 -0.05 -0.30 -0.04 3.26 2.80 1v7nK1 HIS 202 HB3 -0.01 -0.15 -0.01 -0.04 3.20 2.99 1v7nK1 HIS 202 HD2 0.06 -0.10 -0.18 -0.04 6.97 6.71 1v7nK1 HIS 202 HE1 0.15 0.28 -0.49 -0.04 7.75 7.65 1v7nK1 PRO 203 HA -0.07 0.06 0.27 -0.51 4.44 4.20 1v7nK1 PRO 203 HB2 -0.60 0.15 0.13 -0.04 2.28 1.92 1v7nK1 PRO 203 HB3 -0.19 0.07 0.17 -0.04 2.02 2.02 1v7nK1 PRO 203 HG2 -0.12 0.17 0.16 -0.04 2.03 2.20 1v7nK1 PRO 203 HG3 -0.09 0.07 0.09 -0.04 2.03 2.06 1v7nK1 PRO 203 HD2 -0.03 0.11 -0.34 -0.04 3.68 3.38 1v7nK1 PRO 203 HD3 -0.04 0.11 0.10 -0.04 3.65 3.78 1v7nK1 ALA 204 H 0.07 -0.17 -0.08 -0.55 8.40 7.67 1v7nK1 ALA 204 HA 0.13 0.15 0.50 -0.75 4.34 4.36 1v7nK1 ALA 204 HB3 0.45 0.05 -0.18 -0.04 1.41 1.69 1v7nK1 SER 205 H 0.05 -0.08 0.16 -0.55 8.46 8.04 1v7nK1 SER 205 HA 0.02 0.02 0.41 -0.75 4.49 4.19 1v7nK1 SER 205 HB2 0.03 -0.01 -0.26 -0.04 3.95 3.67 1v7nK1 SER 205 HB3 0.02 0.06 0.15 -0.04 3.93 4.13 1v7nK1 SER 206 H 0.09 0.03 -0.40 -0.55 8.46 7.63 1v7nK1 SER 206 HA 0.00 0.09 0.63 -0.75 4.49 4.46 1v7nK1 SER 206 HB2 -0.03 -0.05 -0.16 -0.04 3.95 3.67 1v7nK1 SER 206 HB3 -0.02 0.07 0.02 -0.04 3.93 3.96 1v7nK1 THR 207 H -0.02 0.33 0.26 -0.55 8.28 8.31 1v7nK1 THR 207 HA -0.04 0.12 0.78 -0.75 4.39 4.49 1v7nK1 THR 207 HB -0.02 -0.02 0.05 -0.04 4.32 4.29 1v7nK1 THR 207 HG23 -0.01 0.06 -0.21 -0.04 1.22 1.02 1v7nK1 LYS 208 H -0.08 1.43 0.31 -0.55 8.42 9.52 1v7nK1 LYS 208 HA -0.06 0.23 1.00 -0.75 4.32 4.74 1v7nK1 VAL 209 H -0.05 0.23 -0.07 -0.55 8.24 7.80 1v7nK1 VAL 209 HA -0.08 0.08 0.74 -0.75 4.13 4.13 1v7nK1 VAL 209 HB -0.03 -0.01 0.06 -0.04 2.12 2.10 1v7nK1 VAL 209 HG13 -0.01 0.00 0.07 -0.04 0.97 0.99 1v7nK1 VAL 209 HG23 -0.03 -0.00 -0.03 -0.04 0.95 0.84 1v7nK1 ASP 210 H -0.13 0.69 0.22 -0.55 8.40 8.64 1v7nK1 ASP 210 HA -0.04 0.10 0.74 -0.75 4.63 4.67 1v7nK1 ASP 210 HB2 -0.13 -0.03 -0.05 -0.04 2.71 2.47 1v7nK1 ASP 210 HB3 -0.13 -0.07 -0.05 -0.04 2.70 2.41 1v7nK1 LYS 211 H 0.01 0.18 0.11 -0.55 8.42 8.16 1v7nK1 LYS 211 HA 0.06 -0.00 0.53 -0.75 4.32 4.15 1v7nK1 LYS 211 HB2 0.04 0.01 0.02 -0.04 1.87 1.90 1v7nK1 LYS 211 HB3 0.07 -0.00 0.15 -0.04 1.79 1.96 1v7nK1 LYS 211 HG2 0.14 0.13 -0.25 -0.04 1.46 1.44 1v7nK1 LYS 211 HG3 0.10 -0.08 -0.11 -0.04 1.46 1.33 1v7nK1 LYS 211 HD2 0.06 -0.01 -0.03 -0.04 1.69 1.67 1v7nK1 LYS 211 HD3 0.08 -0.01 -0.03 -0.04 1.68 1.68 1v7nK1 LYS 211 HE2 0.11 0.05 -0.02 -0.04 2.99 3.09 1v7nK1 LYS 211 HE3 0.08 -0.05 -0.03 -0.04 2.99 2.95 1v7nK1 LYS 212 H 0.12 0.18 0.42 -0.55 8.42 8.59 1v7nK1 LYS 212 HA 0.09 -0.01 0.69 -0.75 4.32 4.34 1v7nK1 ILE 213 H 0.18 0.14 0.26 -0.55 8.25 8.28 1v7nK1 ILE 213 HA 0.40 0.15 0.75 -0.75 4.18 4.73 1v7nK1 ILE 213 HB 0.15 0.10 0.02 -0.04 1.89 2.11 1v7nK1 ILE 213 HG12 0.11 -0.21 0.17 -0.04 1.49 1.53 1v7nK1 ILE 213 HG13 0.14 0.03 0.07 -0.04 1.21 1.42 1v7nK1 ILE 213 HG23 0.13 0.02 -0.37 -0.04 0.93 0.68 1v7nK1 ILE 213 HD13 0.07 -0.00 0.03 -0.04 0.88 0.93 1v7nK1 VAL 214 H 0.15 0.13 0.16 -0.55 8.24 8.14 1v7nK1 VAL 214 HA 0.31 0.22 0.52 -0.75 4.13 4.43 1v7nK1 VAL 214 HB -0.04 0.03 -0.01 -0.04 2.12 2.05 1v7nK1 VAL 214 HG13 -0.35 0.02 -0.05 -0.04 0.97 0.55 1v7nK1 VAL 214 HG23 -0.07 -0.00 0.09 -0.04 0.95 0.92 1v7nK1 PRO 215 HA 0.07 0.05 0.46 -0.51 4.44 4.52 1v7nK1 PRO 215 HB2 0.06 -0.05 -0.09 -0.04 2.28 2.15 1v7nK1 PRO 215 HB3 0.09 0.02 -0.01 -0.04 2.02 2.07 1v7nK1 PRO 215 HG2 0.08 0.01 -0.07 -0.04 2.03 2.00 1v7nK1 PRO 215 HG3 0.13 0.46 -0.01 -0.04 2.03 2.56 1v7nK1 PRO 215 HD2 0.10 0.10 0.13 -0.04 3.68 3.96 1v7nK1 PRO 215 HD3 0.26 0.15 0.25 -0.04 3.65 4.27 1v7nK1 ARG 216 H 0.04 0.08 0.16 -0.55 8.46 8.18 1v7nK1 ARG 216 HA 0.02 0.08 0.13 -0.75 4.34 3.82 1v7nK1 ARG 216 HB2 0.03 0.00 0.16 -0.04 1.90 2.05 1v7nK1 ARG 216 HB3 0.02 -0.01 0.01 -0.04 1.80 1.78 1v7nK1 ARG 216 HG2 0.02 0.04 0.02 -0.04 1.67 1.71 1v7nK1 ARG 216 HG3 0.01 -0.01 0.00 -0.04 1.67 1.63 1v7nK1 ARG 216 HD2 0.01 0.05 -0.05 -0.04 3.22 3.19 1v7nK1 ARG 216 HD3 0.01 0.01 0.05 -0.04 3.22 3.24 1v7nK1 ASP 217 H 0.01 0.14 0.08 -0.55 8.40 8.08 1v7nK1 ASP 217 HA 0.01 0.02 0.22 -0.75 4.63 4.12 1v7nK1 ASP 217 HB2 0.01 0.22 0.33 -0.04 2.71 3.23 1v7nK1 ASP 217 HB3 0.01 -0.02 0.11 -0.04 2.70 2.76