============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 12 1.040 3.545 -10.983 5.321 -99.200 -91.000 TRP6 12 1.020 4.526 -11.118 7.470 -99.200 -91.000 TYR 20 0.840 -1.282 7.612 -8.667 -99.200 -91.000 TRP 26 1.040 -8.943 2.605 -9.552 -99.200 -91.000 TRP6 26 1.020 -9.192 4.366 -7.994 -99.200 -91.000 HIS 28 0.900 1.459 -0.297 -4.410 -99.200 -91.000 TRP 39 1.040 -10.766 4.909 11.355 -99.200 -91.000 TRP6 39 1.020 -10.115 7.119 10.830 -99.200 -91.000 HIS 45 0.900 6.550 9.089 2.004 -99.200 -91.000 PHE 53 1.000 -4.089 9.348 -2.414 -99.200 -91.000 HIS 60 0.900 0.114 -12.844 -3.079 -99.200 -91.000 TYR 71 0.840 -10.557 -4.182 -6.254 -99.200 -91.000 HIS 80 0.900 1.710 13.915 14.316 -99.200 -91.000 TYR 82 0.840 4.281 19.409 16.350 -99.200 -91.000 TRP 83 1.040 3.949 15.145 6.203 -99.200 -91.000 TRP6 83 1.020 5.997 13.995 6.034 -99.200 -91.000 TYR 92 0.840 6.396 14.950 14.696 -99.200 -91.000 TYR 108 0.840 -7.310 -15.245 1.255 -99.200 -91.000 TYR 128 0.840 10.086 -12.240 7.482 -99.200 -91.000 TRP 132 1.040 1.859 -5.754 -4.045 -99.200 -91.000 TRP6 132 1.020 0.455 -5.321 -2.195 -99.200 -91.000 TYR 149 0.840 14.192 -12.614 9.382 -99.200 -91.000 TYR 155 0.840 18.834 8.002 18.446 -99.200 -91.000 TYR 163 0.840 24.956 1.621 10.664 -99.200 -91.000 TRP 164 1.040 19.576 6.024 7.639 -99.200 -91.000 TRP6 164 1.020 19.009 7.268 5.720 -99.200 -91.000 HIS 193 0.900 3.931 -7.203 8.573 -99.200 -91.000 TYR 200 0.840 5.676 -12.141 12.372 -99.200 -91.000 HIS 203 0.900 7.119 -3.822 17.061 -99.200 -91.000 PHE 208 1.000 14.217 8.530 6.368 -99.200 -91.000 PHE 223 1.000 10.815 0.054 8.120 -99.200 -91.000 TYR 229 0.840 4.239 9.141 15.672 -99.200 -91.000 TRP 232 1.040 -1.986 11.791 15.674 -99.200 -91.000 TRP6 232 1.020 -1.965 10.569 13.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lkbA1 VAL 1 HA 0.03 -0.05 0.12 -0.75 4.13 3.48 1lkbA1 VAL 1 HB -0.01 -0.02 -0.19 -0.04 2.12 1.85 1lkbA1 VAL 1 HG13 0.03 -0.02 -0.51 -0.04 0.97 0.44 1lkbA1 VAL 1 HG23 -0.02 -0.04 -0.31 -0.04 0.95 0.55 1lkbA1 VAL 2 H 0.04 0.41 0.01 -0.55 8.24 8.15 1lkbA1 VAL 2 HA 0.03 0.29 0.69 -0.75 4.13 4.39 1lkbA1 VAL 2 HB 0.04 -0.13 -0.08 -0.04 2.12 1.90 1lkbA1 VAL 2 HG13 0.03 0.08 -0.04 -0.04 0.97 1.00 1lkbA1 VAL 2 HG23 0.04 -0.04 -0.47 -0.04 0.95 0.43 1lkbA1 GLY 3 H 0.03 0.21 0.23 -0.55 8.43 8.36 1lkbA1 GLY 3 HA2 0.04 0.02 0.35 -0.51 4.01 3.91 1lkbA1 GLY 3 HA3 0.04 0.09 0.38 -0.51 4.01 4.00 1lkbA1 GLY 4 H 0.04 0.10 -0.24 -0.55 8.43 7.78 1lkbA1 GLY 4 HA2 0.07 0.13 0.66 -0.51 4.01 4.36 1lkbA1 GLY 4 HA3 0.04 0.01 0.10 -0.51 4.01 3.65 1lkbA1 THR 5 H 0.06 0.60 0.38 -0.55 8.28 8.77 1lkbA1 THR 5 HA 0.04 0.17 0.78 -0.75 4.39 4.62 1lkbA1 THR 5 HB 0.04 0.01 0.04 -0.04 4.32 4.36 1lkbA1 THR 5 HG23 0.05 0.00 -0.08 -0.04 1.22 1.15 1lkbA1 GLU 6 H 0.03 0.09 0.11 -0.55 8.60 8.29 1lkbA1 GLU 6 HA 0.01 0.19 0.42 -0.75 4.29 4.16 1lkbA1 GLU 6 HB2 0.03 -0.04 0.08 -0.04 2.09 2.12 1lkbA1 GLU 6 HB3 0.05 -0.06 0.09 -0.04 1.99 2.03 1lkbA1 GLU 6 HG2 0.15 0.26 -0.19 -0.04 2.34 2.52 1lkbA1 GLU 6 HG3 0.03 0.04 -0.03 -0.04 2.34 2.34 1lkbA1 ALA 7 H 0.05 0.60 0.29 -0.55 8.40 8.79 1lkbA1 ALA 7 HA 0.08 0.01 0.50 -0.75 4.34 4.18 1lkbA1 ALA 7 HB3 0.22 -0.00 -0.07 -0.04 1.41 1.51 1lkbA1 GLN 8 H -0.06 0.08 0.14 -0.55 8.47 8.08 1lkbA1 GLN 8 HA -0.05 0.12 0.55 -0.75 4.36 4.22 1lkbA1 GLN 8 HB2 -0.18 -0.06 0.04 -0.04 2.15 1.92 1lkbA1 GLN 8 HB3 -0.10 -0.01 0.08 -0.04 2.02 1.94 1lkbA1 GLN 8 HG2 -0.11 0.00 0.09 -0.04 2.40 2.34 1lkbA1 GLN 8 HG3 -0.11 0.02 0.03 -0.04 2.39 2.29 1lkbA1 GLN 8 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.91 1lkbA1 GLN 8 HE22 -0.04 -0.01 0.00 -0.04 7.69 7.60 1lkbA1 ARG 9 H -0.18 0.14 0.13 -0.55 8.46 7.99 1lkbA1 ARG 9 HA -0.45 0.11 0.24 -0.75 4.34 3.49 1lkbA1 ARG 9 HB2 -0.24 -0.00 0.12 -0.04 1.90 1.74 1lkbA1 ARG 9 HB3 0.00 -0.02 -0.03 -0.04 1.80 1.71 1lkbA1 ARG 9 HG2 0.07 0.03 -0.13 -0.04 1.67 1.61 1lkbA1 ARG 9 HG3 -0.32 -0.02 0.01 -0.04 1.67 1.30 1lkbA1 ARG 9 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.14 1lkbA1 ARG 9 HD3 -0.21 0.05 -0.04 -0.04 3.22 2.98 1lkbA1 ASN 10 H -0.11 0.01 -0.32 -0.55 8.53 7.56 1lkbA1 ASN 10 HA -0.06 0.30 0.90 -0.75 4.76 5.15 1lkbA1 ASN 10 HB2 -0.25 0.12 0.15 -0.04 2.88 2.85 1lkbA1 ASN 10 HB3 -0.27 -0.03 -0.09 -0.04 2.79 2.36 1lkbA1 ASN 10 HD21 -0.13 -0.02 -0.04 -0.04 7.03 6.81 1lkbA1 ASN 10 HD22 -0.19 0.02 -0.02 -0.04 7.74 7.51 1lkbA1 SER 11 H -0.25 0.47 -0.25 -0.55 8.46 7.88 1lkbA1 SER 11 HA -0.57 0.11 0.41 -0.75 4.49 3.68 1lkbA1 SER 11 HB2 -0.80 0.08 0.05 -0.04 3.95 3.23 1lkbA1 SER 11 HB3 -1.96 -0.01 -0.07 -0.04 3.93 1.86 1lkbA1 TRP 12 H -0.14 0.18 -0.28 -0.55 7.97 7.19 1lkbA1 TRP 12 HA -0.20 0.19 0.86 -0.75 4.62 4.72 1lkbA1 TRP 12 HB2 -0.11 0.05 0.16 -0.04 3.23 3.29 1lkbA1 TRP 12 HB3 -0.17 -0.05 0.11 -0.04 3.23 3.08 1lkbA1 TRP 12 HD1 -0.18 0.05 -0.09 -0.04 7.22 6.97 1lkbA1 TRP 12 HE1 -0.31 -0.02 -0.09 -0.04 10.20 9.74 1lkbA1 TRP 12 HE3 -0.99 -0.00 -0.02 -0.04 7.59 6.53 1lkbA1 TRP 12 HZ2 -0.88 -0.02 -0.10 -0.04 7.44 6.40 1lkbA1 TRP 12 HZ3 -1.25 -0.05 -0.08 -0.04 7.13 5.71 1lkbA1 TRP 12 HH2 -0.81 -0.03 -0.09 -0.04 7.19 6.22 1lkbA1 PRO 13 HA 0.12 0.25 0.32 -0.51 4.44 4.61 1lkbA1 PRO 13 HB2 0.02 -0.14 -0.38 -0.04 2.28 1.75 1lkbA1 PRO 13 HB3 -0.02 0.22 -0.13 -0.04 2.02 2.05 1lkbA1 PRO 13 HG2 0.02 -0.02 -0.14 -0.04 2.03 1.85 1lkbA1 PRO 13 HG3 -0.06 0.10 -0.09 -0.04 2.03 1.94 1lkbA1 PRO 13 HD2 -0.05 0.13 -0.04 -0.04 3.68 3.68 1lkbA1 PRO 13 HD3 -0.13 0.27 -0.49 -0.04 3.65 3.26 1lkbA1 SER 14 H 0.18 0.01 -0.43 -0.55 8.46 7.67 1lkbA1 SER 14 HA 0.11 0.36 0.88 -0.75 4.49 5.08 1lkbA1 SER 14 HB2 0.11 -0.04 0.25 -0.04 3.95 4.23 1lkbA1 SER 14 HB3 0.12 0.08 -0.30 -0.04 3.93 3.79 1lkbA1 GLN 15 H 0.22 0.32 -0.12 -0.55 8.47 8.34 1lkbA1 GLN 15 HA 0.16 0.14 0.70 -0.75 4.36 4.60 1lkbA1 GLN 15 HB2 0.15 -0.10 0.18 -0.04 2.15 2.33 1lkbA1 GLN 15 HB3 0.18 0.21 0.24 -0.04 2.02 2.60 1lkbA1 GLN 15 HG2 -0.20 -0.05 -0.03 -0.04 2.40 2.07 1lkbA1 GLN 15 HG3 0.31 0.08 -0.32 -0.04 2.39 2.41 1lkbA1 GLN 15 HE21 0.16 -0.12 0.26 -0.04 6.97 7.23 1lkbA1 GLN 15 HE22 0.40 0.48 0.28 -0.04 7.69 8.81 1lkbA1 ILE 16 H 0.19 0.46 0.40 -0.55 8.25 8.75 1lkbA1 ILE 16 HA 0.22 0.27 1.00 -0.75 4.18 4.92 1lkbA1 ILE 16 HB 0.07 0.03 0.01 -0.04 1.89 1.96 1lkbA1 ILE 16 HG12 0.06 -0.03 -0.27 -0.04 1.49 1.22 1lkbA1 ILE 16 HG13 0.10 -0.05 -0.22 -0.04 1.21 1.00 1lkbA1 ILE 16 HG23 0.09 0.02 -0.21 -0.04 0.93 0.79 1lkbA1 ILE 16 HD13 0.06 -0.00 -0.63 -0.04 0.88 0.27 1lkbA1 SER 17 H 0.06 0.50 0.30 -0.55 8.46 8.77 1lkbA1 SER 17 HA 0.24 0.22 0.98 -0.75 4.49 5.18 1lkbA1 SER 17 HB2 -0.87 0.02 0.01 -0.04 3.95 3.06 1lkbA1 SER 17 HB3 -0.24 -0.05 0.15 -0.04 3.93 3.75 1lkbA1 LEU 18 H -0.02 0.81 0.28 -0.55 8.37 8.90 1lkbA1 LEU 18 HA 0.02 0.21 0.91 -0.75 4.35 4.74 1lkbA1 LEU 18 HB2 -0.03 -0.01 -0.15 -0.04 1.64 1.41 1lkbA1 LEU 18 HB3 -0.05 -0.02 0.09 -0.04 1.64 1.62 1lkbA1 LEU 18 HG 0.09 0.01 -0.23 -0.04 1.64 1.47 1lkbA1 LEU 18 HD13 -0.08 0.04 -0.11 -0.04 0.93 0.75 1lkbA1 LEU 18 HD23 -0.28 -0.01 -0.16 -0.04 0.89 0.40 1lkbA1 GLN 19 H 0.12 0.72 0.35 -0.55 8.47 9.11 1lkbA1 GLN 19 HA 0.12 0.20 1.03 -0.75 4.36 4.96 1lkbA1 GLN 19 HB2 0.08 -0.04 -0.15 -0.04 2.15 2.00 1lkbA1 GLN 19 HB3 0.17 -0.03 -0.29 -0.04 2.02 1.83 1lkbA1 GLN 19 HG2 0.01 -0.04 -0.45 -0.04 2.40 1.87 1lkbA1 GLN 19 HG3 -0.03 0.10 -0.42 -0.04 2.39 2.00 1lkbA1 GLN 19 HE21 -0.10 0.05 -0.10 -0.04 6.97 6.78 1lkbA1 GLN 19 HE22 -0.13 -0.04 -0.15 -0.04 7.69 7.34 1lkbA1 TYR 20 H -0.07 0.56 0.32 -0.55 8.29 8.55 1lkbA1 TYR 20 HA 0.16 0.37 1.17 -0.75 4.56 5.51 1lkbA1 TYR 20 HB2 -0.29 -0.00 0.10 -0.04 3.06 2.83 1lkbA1 TYR 20 HB3 -0.15 -0.01 -0.11 -0.04 2.98 2.67 1lkbA1 TYR 20 HD2 -0.01 0.12 -0.17 -0.04 7.15 7.06 1lkbA1 TYR 20 HE2 0.01 -0.00 -0.11 -0.04 6.85 6.70 1lkbA1 ARG 21 H -0.08 0.44 0.29 -0.55 8.46 8.55 1lkbA1 ARG 21 HA -1.00 0.15 0.66 -0.75 4.34 3.40 1lkbA1 ARG 21 HB2 -0.98 -0.01 0.07 -0.04 1.90 0.94 1lkbA1 ARG 21 HB3 -0.35 -0.08 0.16 -0.04 1.80 1.48 1lkbA1 ARG 21 HG2 -0.41 -0.04 -0.08 -0.04 1.67 1.10 1lkbA1 ARG 21 HG3 -0.56 0.06 -0.23 -0.04 1.67 0.90 1lkbA1 ARG 21 HD2 -0.91 0.05 -0.23 -0.04 3.22 2.08 1lkbA1 ARG 21 HD3 -2.19 -0.06 -0.13 -0.04 3.22 0.80 1lkbA1 SER 22 H -0.43 0.87 0.15 -0.55 8.46 8.50 1lkbA1 SER 22 HA -0.05 0.09 0.78 -0.75 4.49 4.55 1lkbA1 SER 22 HB2 -0.34 0.05 -0.23 -0.04 3.95 3.39 1lkbA1 SER 22 HB3 -0.19 -0.05 -0.02 -0.04 3.93 3.63 1lkbA1 GLY 23 H -0.11 0.18 0.04 -0.55 8.43 7.99 1lkbA1 GLY 23 HA2 -0.09 0.05 0.34 -0.51 4.01 3.79 1lkbA1 GLY 23 HA3 -0.09 0.02 0.44 -0.51 4.01 3.87 1lkbA1 SER 24 H -0.11 0.14 0.22 -0.55 8.46 8.17 1lkbA1 SER 24 HA -0.17 0.19 0.78 -0.75 4.49 4.54 1lkbA1 SER 24 HB2 -0.07 0.01 0.18 -0.04 3.95 4.02 1lkbA1 SER 24 HB3 -0.08 -0.00 0.04 -0.04 3.93 3.85 1lkbA1 SER 25 H -0.22 0.49 -0.17 -0.55 8.46 8.01 1lkbA1 SER 25 HA -0.12 0.19 0.86 -0.75 4.49 4.67 1lkbA1 SER 25 HB2 -0.03 -0.01 0.15 -0.04 3.95 4.02 1lkbA1 SER 25 HB3 -0.07 -0.05 -0.10 -0.04 3.93 3.68 1lkbA1 TRP 26 H 0.10 0.23 0.17 -0.55 7.97 7.93 1lkbA1 TRP 26 HA -0.16 0.26 0.84 -0.75 4.62 4.80 1lkbA1 TRP 26 HB2 -0.09 -0.01 0.02 -0.04 3.23 3.10 1lkbA1 TRP 26 HB3 -0.09 -0.00 -0.17 -0.04 3.23 2.93 1lkbA1 TRP 26 HD1 -0.11 -0.00 -0.14 -0.04 7.22 6.93 1lkbA1 TRP 26 HE1 -0.09 0.01 -0.16 -0.04 10.20 9.93 1lkbA1 TRP 26 HE3 -0.05 0.01 -0.60 -0.04 7.59 6.90 1lkbA1 TRP 26 HZ2 -0.03 -0.00 -0.15 -0.04 7.44 7.22 1lkbA1 TRP 26 HZ3 0.00 0.09 -0.35 -0.04 7.13 6.83 1lkbA1 TRP 26 HH2 -0.01 0.01 -0.24 -0.04 7.19 6.91 1lkbA1 ALA 27 H -0.22 0.64 0.26 -0.55 8.40 8.54 1lkbA1 ALA 27 HA -0.06 0.14 0.92 -0.75 4.34 4.58 1lkbA1 ALA 27 HB3 -0.51 0.02 -0.01 -0.04 1.41 0.86 1lkbA1 HIS 28 H 0.07 0.14 0.12 -0.55 8.41 8.20 1lkbA1 HIS 28 HA 0.00 0.07 0.47 -0.75 4.63 4.41 1lkbA1 HIS 28 HB2 -0.18 -0.01 0.06 -0.04 3.26 3.10 1lkbA1 HIS 28 HB3 -0.04 -0.01 0.10 -0.04 3.20 3.21 1lkbA1 HIS 28 HD2 0.11 -0.04 -0.36 -0.04 6.97 6.64 1lkbA1 HIS 28 HE1 0.39 -0.00 -0.07 -0.04 7.75 8.02 1lkbA1 THR 29 H -0.31 0.62 0.52 -0.55 8.28 8.56 1lkbA1 THR 29 HA 0.11 0.15 1.02 -0.75 4.39 4.92 1lkbA1 THR 29 HB 0.49 0.00 -0.11 -0.04 4.32 4.67 1lkbA1 THR 29 HG23 0.25 0.04 -0.10 -0.04 1.22 1.36 1lkbA1 CYS 30 H -0.46 0.36 0.43 -0.55 8.50 8.28 1lkbA1 CYS 30 HA 0.02 0.11 0.73 -0.75 4.58 4.68 1lkbA1 CYS 30 HB2 -0.08 -0.09 -0.02 -0.04 2.97 2.74 1lkbA1 CYS 30 HB3 -0.06 0.26 0.14 -0.04 2.97 3.27 1lkbA1 GLY 31 H 0.10 0.47 0.09 -0.55 8.43 8.54 1lkbA1 GLY 31 HA2 0.30 0.25 1.07 -0.51 4.01 5.12 1lkbA1 GLY 31 HA3 0.21 -0.02 0.46 -0.51 4.01 4.15 1lkbA1 GLY 32 H 0.14 0.36 0.39 -0.55 8.43 8.78 1lkbA1 GLY 32 HA2 0.03 0.41 0.68 -0.51 4.01 4.62 1lkbA1 GLY 32 HA3 0.05 -0.05 0.22 -0.51 4.01 3.72 1lkbA1 THR 33 H 0.05 0.70 0.41 -0.55 8.28 8.89 1lkbA1 THR 33 HA 0.09 0.29 0.93 -0.75 4.39 4.95 1lkbA1 THR 33 HB 0.04 -0.05 0.17 -0.04 4.32 4.45 1lkbA1 THR 33 HG23 0.07 0.01 -0.12 -0.04 1.22 1.14 1lkbA1 LEU 34 H 0.09 0.72 0.31 -0.55 8.37 8.95 1lkbA1 LEU 34 HA 0.08 0.08 0.73 -0.75 4.35 4.49 1lkbA1 LEU 34 HB2 0.08 0.02 0.11 -0.04 1.64 1.80 1lkbA1 LEU 34 HB3 0.08 0.09 0.25 -0.04 1.64 2.02 1lkbA1 LEU 34 HG 0.07 -0.02 -0.20 -0.04 1.64 1.45 1lkbA1 LEU 34 HD13 0.05 0.02 -0.04 -0.04 0.93 0.92 1lkbA1 LEU 34 HD23 0.05 -0.01 -0.26 -0.04 0.89 0.63 1lkbA1 ILE 35 H 0.12 0.54 0.46 -0.55 8.25 8.82 1lkbA1 ILE 35 HA 0.06 0.17 1.05 -0.75 4.18 4.71 1lkbA1 ILE 35 HB 0.02 -0.01 0.08 -0.04 1.89 1.95 1lkbA1 ILE 35 HG12 0.10 -0.02 -0.13 -0.04 1.49 1.40 1lkbA1 ILE 35 HG13 0.11 -0.00 -0.15 -0.04 1.21 1.12 1lkbA1 ILE 35 HG23 0.05 0.03 -0.16 -0.04 0.93 0.81 1lkbA1 ILE 35 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.67 1lkbA1 ARG 36 H 0.15 0.45 0.36 -0.55 8.46 8.87 1lkbA1 ARG 36 HA 0.09 0.24 0.65 -0.75 4.34 4.56 1lkbA1 ARG 36 HB2 0.38 -0.12 -0.01 -0.04 1.90 2.11 1lkbA1 ARG 36 HB3 0.18 -0.03 0.14 -0.04 1.80 2.05 1lkbA1 ARG 36 HG2 0.05 -0.03 -0.34 -0.04 1.67 1.30 1lkbA1 ARG 36 HG3 0.09 0.04 -0.06 -0.04 1.67 1.69 1lkbA1 ARG 36 HD2 0.05 -0.04 0.07 -0.04 3.22 3.25 1lkbA1 ARG 36 HD3 0.03 0.20 0.19 -0.04 3.22 3.60 1lkbA1 GLN 37 H 0.08 0.19 0.12 -0.55 8.47 8.31 1lkbA1 GLN 37 HA 0.04 0.12 0.31 -0.75 4.36 4.08 1lkbA1 GLN 37 HB2 0.04 -0.03 0.13 -0.04 2.15 2.25 1lkbA1 GLN 37 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 1lkbA1 GLN 37 HG2 0.03 0.07 -0.04 -0.04 2.40 2.42 1lkbA1 GLN 37 HG3 0.04 -0.09 0.01 -0.04 2.39 2.31 1lkbA1 GLN 37 HE21 0.01 -0.07 0.03 -0.04 6.97 6.89 1lkbA1 GLN 37 HE22 0.01 0.58 0.11 -0.04 7.69 8.35 1lkbA1 ASN 38 H 0.10 0.01 -0.34 -0.55 8.53 7.76 1lkbA1 ASN 38 HA -0.08 0.31 1.02 -0.75 4.76 5.24 1lkbA1 ASN 38 HB2 -0.26 0.12 0.13 -0.04 2.88 2.83 1lkbA1 ASN 38 HB3 -0.09 -0.02 -0.20 -0.04 2.79 2.43 1lkbA1 ASN 38 HD21 -0.00 0.04 -0.04 -0.04 7.03 6.98 1lkbA1 ASN 38 HD22 -0.18 0.09 -0.04 -0.04 7.74 7.57 1lkbA1 TRP 39 H 0.17 0.35 -0.10 -0.55 7.97 7.84 1lkbA1 TRP 39 HA -0.02 0.44 1.04 -0.75 4.62 5.33 1lkbA1 TRP 39 HB2 -0.02 -0.15 0.03 -0.04 3.23 3.04 1lkbA1 TRP 39 HB3 -0.04 0.03 -0.06 -0.04 3.23 3.12 1lkbA1 TRP 39 HD1 -0.03 -0.17 -0.18 -0.04 7.22 6.80 1lkbA1 TRP 39 HE1 -0.04 0.08 -0.03 -0.04 10.20 10.16 1lkbA1 TRP 39 HE3 -0.05 -0.03 -0.28 -0.04 7.59 7.19 1lkbA1 TRP 39 HZ2 -0.06 0.19 -0.01 -0.04 7.44 7.51 1lkbA1 TRP 39 HZ3 -0.07 -0.01 -0.34 -0.04 7.13 6.67 1lkbA1 TRP 39 HH2 -0.07 0.02 -0.14 -0.04 7.19 6.96 1lkbA1 VAL 40 H 0.19 0.67 0.34 -0.55 8.24 8.89 1lkbA1 VAL 40 HA 0.11 0.20 1.08 -0.75 4.13 4.77 1lkbA1 VAL 40 HB 0.04 -0.02 0.02 -0.04 2.12 2.12 1lkbA1 VAL 40 HG13 0.04 -0.01 -0.34 -0.04 0.97 0.61 1lkbA1 VAL 40 HG23 0.04 -0.01 -0.25 -0.04 0.95 0.69 1lkbA1 MET 41 H 0.08 0.75 0.37 -0.55 8.47 9.13 1lkbA1 MET 41 HA 0.09 0.21 1.02 -0.75 4.52 5.09 1lkbA1 MET 41 HB2 0.07 -0.04 0.06 -0.04 2.15 2.20 1lkbA1 MET 41 HB3 0.06 0.02 0.22 -0.04 2.03 2.29 1lkbA1 MET 41 HG2 0.03 0.03 -0.16 -0.04 2.63 2.49 1lkbA1 MET 41 HG3 0.08 0.01 0.06 -0.04 2.56 2.67 1lkbA1 MET 41 HE3 0.03 0.02 -0.09 -0.04 2.10 2.01 1lkbA1 THR 42 H 0.02 0.65 0.37 -0.55 8.28 8.76 1lkbA1 THR 42 HA -0.04 0.41 0.78 -0.75 4.39 4.79 1lkbA1 THR 42 HB -0.04 -0.03 -0.14 -0.04 4.32 4.07 1lkbA1 THR 42 HG23 -0.12 0.03 -0.25 -0.04 1.22 0.84 1lkbA1 ALA 43 H -0.19 0.19 0.19 -0.55 8.40 8.05 1lkbA1 ALA 43 HA -0.24 0.30 0.66 -0.75 4.34 4.30 1lkbA1 ALA 43 HB3 -0.37 0.00 0.08 -0.04 1.41 1.07 1lkbA1 ALA 44 H -0.55 0.11 -0.37 -0.55 8.40 7.04 1lkbA1 ALA 44 HA -0.38 0.13 0.19 -0.75 4.34 3.53 1lkbA1 ALA 44 HB3 -1.30 0.07 0.06 -0.04 1.41 0.20 1lkbA1 HIS 45 H -0.70 0.08 -0.20 -0.55 8.41 7.05 1lkbA1 HIS 45 HA 0.12 0.08 0.29 -0.75 4.63 4.36 1lkbA1 HIS 45 HB2 0.27 0.05 0.10 -0.04 3.26 3.64 1lkbA1 HIS 45 HB3 -0.05 -0.03 0.08 -0.04 3.20 3.16 1lkbA1 HIS 45 HD2 0.05 0.01 -0.25 -0.04 6.97 6.74 1lkbA1 HIS 45 HE1 -0.00 0.09 0.13 -0.04 7.75 7.92 1lkbA1 CYS 46 H -0.49 0.24 -0.62 -0.55 8.50 7.08 1lkbA1 CYS 46 HA -0.11 0.05 0.24 -0.75 4.58 4.01 1lkbA1 CYS 46 HB2 -0.28 0.20 -0.01 -0.04 2.97 2.84 1lkbA1 CYS 46 HB3 -0.19 0.01 -0.08 -0.04 2.97 2.67 1lkbA1 VAL 47 H -0.16 0.45 -0.38 -0.55 8.24 7.61 1lkbA1 VAL 47 HA -0.04 0.23 0.86 -0.75 4.13 4.43 1lkbA1 VAL 47 HB -0.12 0.02 0.07 -0.04 2.12 2.05 1lkbA1 VAL 47 HG13 -0.76 -0.02 -0.26 -0.04 0.97 -0.11 1lkbA1 VAL 47 HG23 -0.12 -0.00 -0.11 -0.04 0.95 0.68 1lkbA1 ASP 48 H 0.11 0.32 -0.34 -0.55 8.40 7.94 1lkbA1 ASP 48 HA 0.19 0.05 0.42 -0.75 4.63 4.54 1lkbA1 ASP 48 HB2 0.19 0.09 0.10 -0.04 2.71 3.05 1lkbA1 ASP 48 HB3 0.17 -0.05 -0.06 -0.04 2.70 2.73 1lkbA1 ARG 49 H 0.15 0.10 -0.16 -0.55 8.46 7.99 1lkbA1 ARG 49 HA 0.07 0.06 0.57 -0.75 4.34 4.28 1lkbA1 ARG 49 HB2 0.05 0.03 0.00 -0.04 1.90 1.94 1lkbA1 ARG 49 HB3 -0.03 -0.00 -0.10 -0.04 1.80 1.62 1lkbA1 ARG 49 HG2 0.02 0.01 -0.02 -0.04 1.67 1.63 1lkbA1 ARG 49 HG3 0.06 -0.03 -0.02 -0.04 1.67 1.64 1lkbA1 ARG 49 HD2 -0.11 0.00 -0.04 -0.04 3.22 3.02 1lkbA1 ARG 49 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1lkbA1 GLU 50 H 0.03 0.10 0.08 -0.55 8.60 8.26 1lkbA1 GLU 50 HA 0.10 0.19 0.36 -0.75 4.29 4.19 1lkbA1 GLU 50 HB2 0.04 -0.01 0.15 -0.04 2.09 2.23 1lkbA1 GLU 50 HB3 0.01 -0.04 0.23 -0.04 1.99 2.15 1lkbA1 GLU 50 HG2 0.03 -0.04 0.06 -0.04 2.34 2.35 1lkbA1 GLU 50 HG3 0.06 0.07 0.02 -0.04 2.34 2.46 1lkbA1 LEU 51 H -0.08 0.48 -0.08 -0.55 8.37 8.14 1lkbA1 LEU 51 HA -0.17 0.14 0.72 -0.75 4.35 4.28 1lkbA1 LEU 51 HB2 -1.23 0.04 -0.15 -0.04 1.64 0.26 1lkbA1 LEU 51 HB3 -0.40 -0.03 0.07 -0.04 1.64 1.24 1lkbA1 LEU 51 HG -0.19 -0.07 -0.36 -0.04 1.64 0.98 1lkbA1 LEU 51 HD13 -0.56 0.01 -0.08 -0.04 0.93 0.27 1lkbA1 LEU 51 HD23 -0.18 0.02 -0.14 -0.04 0.89 0.54 1lkbA1 THR 52 H -0.19 0.12 0.20 -0.55 8.28 7.86 1lkbA1 THR 52 HA -0.01 0.19 0.76 -0.75 4.39 4.58 1lkbA1 THR 52 HB -0.10 -0.10 0.22 -0.04 4.32 4.30 1lkbA1 THR 52 HG23 0.20 0.01 -0.10 -0.04 1.22 1.29 1lkbA1 PHE 53 H 0.25 0.22 0.20 -0.55 8.34 8.46 1lkbA1 PHE 53 HA 0.32 0.36 1.22 -0.75 4.62 5.77 1lkbA1 PHE 53 HB2 0.08 -0.05 0.02 -0.04 3.15 3.16 1lkbA1 PHE 53 HB3 0.09 0.03 0.00 -0.04 3.06 3.14 1lkbA1 PHE 53 HD2 0.11 0.05 -0.16 -0.04 7.28 7.23 1lkbA1 PHE 53 HE2 0.05 0.06 -0.06 -0.04 7.38 7.40 1lkbA1 PHE 53 HZ 0.00 0.04 0.02 -0.04 7.32 7.34 1lkbA1 ARG 54 H 0.26 0.67 0.36 -0.55 8.46 9.20 1lkbA1 ARG 54 HA -0.03 0.09 0.80 -0.75 4.34 4.44 1lkbA1 ARG 54 HB2 -0.39 0.01 -0.13 -0.04 1.90 1.36 1lkbA1 ARG 54 HB3 -0.70 -0.01 -0.21 -0.04 1.80 0.85 1lkbA1 ARG 54 HG2 -0.83 -0.01 -0.20 -0.04 1.67 0.59 1lkbA1 ARG 54 HG3 -0.38 0.01 -0.43 -0.04 1.67 0.82 1lkbA1 ARG 54 HD2 -0.77 -0.02 -0.19 -0.04 3.22 2.19 1lkbA1 ARG 54 HD3 -2.89 0.00 -0.20 -0.04 3.22 0.08 1lkbA1 VAL 55 H -0.09 0.77 0.30 -0.55 8.24 8.67 1lkbA1 VAL 55 HA -0.03 0.30 0.97 -0.75 4.13 4.62 1lkbA1 VAL 55 HB -0.04 0.05 0.05 -0.04 2.12 2.14 1lkbA1 VAL 55 HG13 -0.01 -0.02 -0.30 -0.04 0.97 0.60 1lkbA1 VAL 55 HG23 -0.01 -0.01 -0.23 -0.04 0.95 0.65 1lkbA1 VAL 56 H -0.05 0.58 0.29 -0.55 8.24 8.51 1lkbA1 VAL 56 HA -0.19 0.30 1.18 -0.75 4.13 4.67 1lkbA1 VAL 56 HB -0.15 -0.09 0.13 -0.04 2.12 1.96 1lkbA1 VAL 56 HG13 -0.43 0.02 -0.16 -0.04 0.97 0.36 1lkbA1 VAL 56 HG23 -0.04 0.01 -0.17 -0.04 0.95 0.71 1lkbA1 VAL 57 H -0.14 0.54 0.29 -0.55 8.24 8.38 1lkbA1 VAL 57 HA 0.04 0.25 0.98 -0.75 4.13 4.65 1lkbA1 VAL 57 HB 0.03 0.09 0.15 -0.04 2.12 2.35 1lkbA1 VAL 57 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 1lkbA1 VAL 57 HG23 -0.04 0.03 -0.02 -0.04 0.95 0.87 1lkbA1 GLY 58 H 0.10 0.39 0.21 -0.55 8.43 8.58 1lkbA1 GLY 58 HA2 0.12 0.15 0.26 -0.51 4.01 4.03 1lkbA1 GLY 58 HA3 0.00 0.22 0.32 -0.51 4.01 4.04 1lkbA1 GLU 59 H 0.15 0.19 -0.25 -0.55 8.60 8.14 1lkbA1 GLU 59 HA 0.03 0.01 0.54 -0.75 4.29 4.12 1lkbA1 GLU 59 HB2 -0.10 -0.01 -0.25 -0.04 2.09 1.69 1lkbA1 GLU 59 HB3 0.13 0.07 -0.09 -0.04 1.99 2.06 1lkbA1 GLU 59 HG2 -0.63 -0.01 -0.19 -0.04 2.34 1.47 1lkbA1 GLU 59 HG3 -0.12 0.00 -0.56 -0.04 2.34 1.62 1lkbA1 HIS 60 H 0.20 0.00 0.14 -0.55 8.41 8.21 1lkbA1 HIS 60 HA 0.39 0.23 0.94 -0.75 4.63 5.43 1lkbA1 HIS 60 HB2 0.11 0.10 -0.12 -0.04 3.26 3.31 1lkbA1 HIS 60 HB3 0.08 -0.06 0.09 -0.04 3.20 3.28 1lkbA1 HIS 60 HD2 0.07 -0.02 -0.08 -0.04 6.97 6.89 1lkbA1 HIS 60 HE1 0.03 0.33 -0.08 -0.04 7.75 7.98 1lkbA1 ASN 61 H 0.16 0.08 0.19 -0.55 8.53 8.41 1lkbA1 ASN 61 HA 0.11 0.46 1.04 -0.75 4.76 5.61 1lkbA1 ASN 61 HB2 0.10 0.01 -0.02 -0.04 2.88 2.93 1lkbA1 ASN 61 HB3 0.07 0.04 0.14 -0.04 2.79 2.99 1lkbA1 ASN 61 HD21 0.04 0.01 -0.10 -0.04 7.03 6.93 1lkbA1 ASN 61 HD22 0.07 0.02 -0.09 -0.04 7.74 7.69 1lkbA1 LEU 62 H -0.05 0.71 0.26 -0.55 8.37 8.74 1lkbA1 LEU 62 HA -0.24 0.03 0.31 -0.75 4.35 3.69 1lkbA1 LEU 62 HB2 -0.15 0.03 0.10 -0.04 1.64 1.58 1lkbA1 LEU 62 HB3 -0.19 -0.03 0.04 -0.04 1.64 1.41 1lkbA1 LEU 62 HG -1.06 0.08 -0.01 -0.04 1.64 0.60 1lkbA1 LEU 62 HD13 -0.41 0.03 0.01 -0.04 0.93 0.52 1lkbA1 LEU 62 HD23 -0.96 -0.03 -0.07 -0.04 0.89 -0.21 1lkbA1 ASN 63 H -0.01 0.03 -0.31 -0.55 8.53 7.69 1lkbA1 ASN 63 HA -0.01 0.20 0.77 -0.75 4.76 4.97 1lkbA1 ASN 63 HB2 0.01 -0.02 -0.04 -0.04 2.88 2.79 1lkbA1 ASN 63 HB3 0.00 0.02 0.10 -0.04 2.79 2.87 1lkbA1 ASN 63 HD21 -0.02 0.03 -0.14 -0.04 7.03 6.85 1lkbA1 ASN 63 HD22 -0.01 0.11 -0.18 -0.04 7.74 7.62 1lkbA1 GLN 64 H 0.02 0.37 -0.14 -0.55 8.47 8.17 1lkbA1 GLN 64 HA 0.02 0.16 0.74 -0.75 4.36 4.53 1lkbA1 GLN 64 HB2 0.04 -0.08 -0.05 -0.04 2.15 2.01 1lkbA1 GLN 64 HB3 0.03 0.08 -0.06 -0.04 2.02 2.03 1lkbA1 GLN 64 HG2 0.02 0.05 0.04 -0.04 2.40 2.47 1lkbA1 GLN 64 HG3 0.02 -0.02 -0.39 -0.04 2.39 1.96 1lkbA1 GLN 64 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.91 1lkbA1 GLN 64 HE22 0.02 0.03 -0.03 -0.04 7.69 7.67 1lkbA1 ASN 65 H 0.02 0.16 0.11 -0.55 8.53 8.28 1lkbA1 ASN 65 HA 0.04 0.04 0.62 -0.75 4.76 4.71 1lkbA1 ASN 65 HB2 0.02 0.05 0.12 -0.04 2.88 3.03 1lkbA1 ASN 65 HB3 0.02 0.03 0.18 -0.04 2.79 2.98 1lkbA1 ASN 65 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 1lkbA1 ASN 65 HD22 0.01 0.03 0.01 -0.04 7.74 7.74 1lkbA1 ASP 66 H 0.01 0.15 0.29 -0.55 8.40 8.30 1lkbA1 ASP 66 HA 0.00 0.16 0.55 -0.75 4.63 4.59 1lkbA1 ASP 66 HB2 -0.03 -0.03 0.21 -0.04 2.71 2.81 1lkbA1 ASP 66 HB3 -0.07 0.08 0.09 -0.04 2.70 2.76 1lkbA1 GLY 67 H -0.02 0.00 -0.02 -0.55 8.43 7.85 1lkbA1 GLY 67 HA2 -0.03 0.02 0.29 -0.51 4.01 3.79 1lkbA1 GLY 67 HA3 -0.06 0.18 0.54 -0.51 4.01 4.16 1lkbA1 THR 68 H -0.12 -0.11 -0.17 -0.55 8.28 7.34 1lkbA1 THR 68 HA -0.11 0.21 0.88 -0.75 4.39 4.62 1lkbA1 THR 68 HB -0.32 -0.06 0.08 -0.04 4.32 3.99 1lkbA1 THR 68 HG23 -0.81 0.03 -0.22 -0.04 1.22 0.17 1lkbA1 GLU 69 H -0.11 -0.22 0.08 -0.55 8.60 7.81 1lkbA1 GLU 69 HA -0.20 0.36 0.56 -0.75 4.29 4.25 1lkbA1 GLU 69 HB2 -0.34 -0.08 -0.02 -0.04 2.09 1.61 1lkbA1 GLU 69 HB3 -0.88 0.05 -0.12 -0.04 1.99 1.00 1lkbA1 GLU 69 HG2 -0.16 0.05 -0.04 -0.04 2.34 2.15 1lkbA1 GLU 69 HG3 -0.13 0.24 -0.08 -0.04 2.34 2.34 1lkbA1 GLN 70 H -0.29 0.59 0.26 -0.55 8.47 8.49 1lkbA1 GLN 70 HA -0.14 0.12 0.73 -0.75 4.36 4.31 1lkbA1 GLN 70 HB2 -0.09 -0.06 0.09 -0.04 2.15 2.05 1lkbA1 GLN 70 HB3 -0.06 0.00 0.00 -0.04 2.02 1.93 1lkbA1 GLN 70 HG2 -0.04 0.02 -0.04 -0.04 2.40 2.31 1lkbA1 GLN 70 HG3 -0.06 0.10 -0.39 -0.04 2.39 2.00 1lkbA1 GLN 70 HE21 0.01 0.51 0.12 -0.04 6.97 7.56 1lkbA1 GLN 70 HE22 0.00 0.04 -0.08 -0.04 7.69 7.62 1lkbA1 TYR 71 H 0.03 0.19 0.07 -0.55 8.29 8.03 1lkbA1 TYR 71 HA -0.16 0.24 0.89 -0.75 4.56 4.77 1lkbA1 TYR 71 HB2 -0.14 -0.01 0.13 -0.04 3.06 2.99 1lkbA1 TYR 71 HB3 -0.29 0.02 -0.01 -0.04 2.98 2.66 1lkbA1 TYR 71 HD2 -0.18 0.03 -0.08 -0.04 7.15 6.88 1lkbA1 TYR 71 HE2 -0.10 0.02 -0.10 -0.04 6.85 6.63 1lkbA1 VAL 72 H -0.09 0.71 0.30 -0.55 8.24 8.61 1lkbA1 VAL 72 HA -0.04 0.14 0.88 -0.75 4.13 4.35 1lkbA1 VAL 72 HB -0.06 0.00 0.05 -0.04 2.12 2.07 1lkbA1 VAL 72 HG13 -0.05 0.09 0.02 -0.04 0.97 0.99 1lkbA1 VAL 72 HG23 -0.05 0.03 -0.34 -0.04 0.95 0.55 1lkbA1 GLY 73 H -0.04 0.11 0.13 -0.55 8.43 8.09 1lkbA1 GLY 73 HA2 -0.04 0.11 0.51 -0.51 4.01 4.08 1lkbA1 GLY 73 HA3 0.01 0.07 0.35 -0.51 4.01 3.93 1lkbA1 VAL 74 H 0.07 0.58 0.28 -0.55 8.24 8.63 1lkbA1 VAL 74 HA -0.04 0.08 0.71 -0.75 4.13 4.13 1lkbA1 VAL 74 HB 0.16 0.02 0.11 -0.04 2.12 2.37 1lkbA1 VAL 74 HG13 0.01 -0.00 -0.22 -0.04 0.97 0.72 1lkbA1 VAL 74 HG23 0.03 -0.02 -0.25 -0.04 0.95 0.67 1lkbA1 GLN 75 H -0.10 0.60 0.31 -0.55 8.47 8.74 1lkbA1 GLN 75 HA -0.01 0.11 0.72 -0.75 4.36 4.42 1lkbA1 GLN 75 HB2 -0.07 -0.10 -0.13 -0.04 2.15 1.81 1lkbA1 GLN 75 HB3 -0.14 0.15 -0.21 -0.04 2.02 1.78 1lkbA1 GLN 75 HG2 -0.07 0.00 -0.24 -0.04 2.40 2.05 1lkbA1 GLN 75 HG3 -0.04 -0.05 0.01 -0.04 2.39 2.27 1lkbA1 GLN 75 HE21 -0.06 0.04 0.01 -0.04 6.97 6.93 1lkbA1 GLN 75 HE22 -0.04 -0.06 0.00 -0.04 7.69 7.55 1lkbA1 LYS 76 H -0.11 0.37 0.21 -0.55 8.42 8.33 1lkbA1 LYS 76 HA 0.00 0.16 0.74 -0.75 4.32 4.47 1lkbA1 LYS 76 HB2 -0.05 0.08 -0.20 -0.04 1.87 1.66 1lkbA1 LYS 76 HB3 -0.13 -0.08 0.01 -0.04 1.79 1.55 1lkbA1 LYS 76 HG2 0.06 -0.01 -0.25 -0.04 1.46 1.22 1lkbA1 LYS 76 HG3 0.03 0.02 0.07 -0.04 1.46 1.54 1lkbA1 LYS 76 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1lkbA1 LYS 76 HD3 0.06 0.00 -0.07 -0.04 1.68 1.63 1lkbA1 LYS 76 HE2 0.08 0.02 -0.03 -0.04 2.99 3.02 1lkbA1 LYS 76 HE3 0.10 -0.01 -0.09 -0.04 2.99 2.95 1lkbA1 ILE 77 H 0.05 0.25 0.14 -0.55 8.25 8.15 1lkbA1 ILE 77 HA 0.07 0.26 1.07 -0.75 4.18 4.83 1lkbA1 ILE 77 HB 0.07 0.01 0.09 -0.04 1.89 2.02 1lkbA1 ILE 77 HG12 -0.01 0.01 -0.18 -0.04 1.49 1.27 1lkbA1 ILE 77 HG13 0.05 -0.08 -0.37 -0.04 1.21 0.77 1lkbA1 ILE 77 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 1lkbA1 ILE 77 HD13 0.09 0.01 -0.08 -0.04 0.88 0.86 1lkbA1 VAL 78 H 0.18 0.77 0.26 -0.55 8.24 8.90 1lkbA1 VAL 78 HA 0.15 0.21 1.01 -0.75 4.13 4.74 1lkbA1 VAL 78 HB 0.13 -0.10 0.16 -0.04 2.12 2.28 1lkbA1 VAL 78 HG13 0.14 0.01 -0.12 -0.04 0.97 0.97 1lkbA1 VAL 78 HG23 0.17 0.02 -0.16 -0.04 0.95 0.93 1lkbA1 VAL 79 H 0.16 0.21 0.04 -0.55 8.24 8.10 1lkbA1 VAL 79 HA 0.13 0.04 0.85 -0.75 4.13 4.39 1lkbA1 VAL 79 HB 0.15 0.04 0.04 -0.04 2.12 2.31 1lkbA1 VAL 79 HG13 0.10 0.05 -0.00 -0.04 0.97 1.07 1lkbA1 VAL 79 HG23 0.06 0.00 -0.10 -0.04 0.95 0.86 1lkbA1 HIS 80 H -0.02 0.44 0.37 -0.55 8.41 8.65 1lkbA1 HIS 80 HA -0.35 0.06 0.40 -0.75 4.63 3.99 1lkbA1 HIS 80 HB2 -0.80 0.09 0.23 -0.04 3.26 2.74 1lkbA1 HIS 80 HB3 -0.17 -0.01 0.24 -0.04 3.20 3.23 1lkbA1 HIS 80 HD2 -1.67 -0.01 0.01 -0.04 6.97 5.25 1lkbA1 HIS 80 HE1 -0.39 0.05 0.01 -0.04 7.75 7.38 1lkbA1 PRO 81 HA 0.07 0.16 0.39 -0.51 4.44 4.55 1lkbA1 PRO 81 HB2 -0.13 0.02 0.00 -0.04 2.28 2.13 1lkbA1 PRO 81 HB3 -0.02 0.05 0.13 -0.04 2.02 2.14 1lkbA1 PRO 81 HG2 -0.37 -0.01 0.07 -0.04 2.03 1.67 1lkbA1 PRO 81 HG3 -0.07 0.05 0.08 -0.04 2.03 2.06 1lkbA1 PRO 81 HD2 -1.44 0.00 0.23 -0.04 3.68 2.43 1lkbA1 PRO 81 HD3 0.06 0.22 0.22 -0.04 3.65 4.11 1lkbA1 TYR 82 H 0.56 0.01 -0.28 -0.55 8.29 8.03 1lkbA1 TYR 82 HA -0.11 0.23 0.80 -0.75 4.56 4.73 1lkbA1 TYR 82 HB2 -0.99 -0.08 0.03 -0.04 3.06 1.99 1lkbA1 TYR 82 HB3 -1.07 0.02 0.01 -0.04 2.98 1.90 1lkbA1 TYR 82 HD2 -0.37 0.06 -0.01 -0.04 7.15 6.79 1lkbA1 TYR 82 HE2 -0.02 -0.00 -0.02 -0.04 6.85 6.77 1lkbA1 TRP 83 H 0.35 0.28 -0.26 -0.55 7.97 7.79 1lkbA1 TRP 83 HA 0.10 0.07 0.35 -0.75 4.62 4.38 1lkbA1 TRP 83 HB2 0.04 0.12 0.17 -0.04 3.23 3.52 1lkbA1 TRP 83 HB3 0.05 0.16 0.07 -0.04 3.23 3.47 1lkbA1 TRP 83 HD1 0.05 0.07 -0.19 -0.04 7.22 7.11 1lkbA1 TRP 83 HE1 0.06 0.03 -0.24 -0.04 10.20 10.01 1lkbA1 TRP 83 HE3 0.05 0.22 -0.27 -0.04 7.59 7.55 1lkbA1 TRP 83 HZ2 0.09 0.03 -0.08 -0.04 7.44 7.44 1lkbA1 TRP 83 HZ3 0.02 0.06 -0.08 -0.04 7.13 7.09 1lkbA1 TRP 83 HH2 0.03 0.01 -0.03 -0.04 7.19 7.16 1lkbA1 ASN 84 H -0.78 0.27 0.04 -0.55 8.53 7.51 1lkbA1 ASN 84 HA -0.49 0.15 0.72 -0.75 4.76 4.39 1lkbA1 ASN 84 HB2 -0.21 0.18 -0.13 -0.04 2.88 2.68 1lkbA1 ASN 84 HB3 -0.32 0.03 0.10 -0.04 2.79 2.56 1lkbA1 ASN 84 HD21 -0.13 0.00 -0.09 -0.04 7.03 6.77 1lkbA1 ASN 84 HD22 -0.14 0.07 -0.05 -0.04 7.74 7.58 1lkbA1 THR 85 H -0.59 0.25 0.02 -0.55 8.28 7.42 1lkbA1 THR 85 HA -0.81 0.05 0.18 -0.75 4.39 3.05 1lkbA1 THR 85 HB 0.06 0.06 0.06 -0.04 4.32 4.46 1lkbA1 THR 85 HG23 -0.06 0.02 -0.05 -0.04 1.22 1.09 1lkbA1 ASP 86 H -0.29 0.10 -0.32 -0.55 8.40 7.35 1lkbA1 ASP 86 HA -0.13 0.18 0.64 -0.75 4.63 4.57 1lkbA1 ASP 86 HB2 -0.13 0.01 0.02 -0.04 2.71 2.57 1lkbA1 ASP 86 HB3 -0.09 0.03 0.16 -0.04 2.70 2.75 1lkbA1 ASP 87 H -0.41 0.53 -0.45 -0.55 8.40 7.52 1lkbA1 ASP 87 HA -0.16 0.11 0.65 -0.75 4.63 4.47 1lkbA1 ASP 87 HB2 -0.16 0.04 -0.21 -0.04 2.71 2.34 1lkbA1 ASP 87 HB3 -0.22 0.06 0.12 -0.04 2.70 2.62 1lkbA1 VAL 88 H -0.18 0.22 -0.03 -0.55 8.24 7.71 1lkbA1 VAL 88 HA 0.09 0.10 0.31 -0.75 4.13 3.88 1lkbA1 VAL 88 HB 0.05 0.07 0.10 -0.04 2.12 2.30 1lkbA1 VAL 88 HG13 -0.36 0.02 -0.04 -0.04 0.97 0.54 1lkbA1 VAL 88 HG23 0.21 -0.00 -0.03 -0.04 0.95 1.09 1lkbA1 ALA 89 H -0.18 0.05 -0.28 -0.55 8.40 7.45 1lkbA1 ALA 89 HA -0.18 0.11 0.33 -0.75 4.34 3.85 1lkbA1 ALA 89 HB3 -0.12 0.02 0.07 -0.04 1.41 1.34 1lkbA1 ALA 90 H -0.06 0.37 -0.43 -0.55 8.40 7.73 1lkbA1 ALA 90 HA -0.02 0.05 0.38 -0.75 4.34 3.99 1lkbA1 ALA 90 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1lkbA1 GLY 91 H 0.06 0.41 -0.29 -0.55 8.43 8.06 1lkbA1 GLY 91 HA2 0.05 0.00 0.23 -0.51 4.01 3.79 1lkbA1 GLY 91 HA3 -0.18 0.09 0.61 -0.51 4.01 4.02 1lkbA1 TYR 92 H -0.26 0.15 0.11 -0.55 8.29 7.75 1lkbA1 TYR 92 HA -0.36 0.01 0.27 -0.75 4.56 3.73 1lkbA1 TYR 92 HB2 0.19 0.28 -0.17 -0.04 3.06 3.31 1lkbA1 TYR 92 HB3 -0.16 -0.15 0.06 -0.04 2.98 2.69 1lkbA1 TYR 92 HD2 -0.36 0.05 -0.24 -0.04 7.15 6.56 1lkbA1 TYR 92 HE2 0.00 0.02 -0.04 -0.04 6.85 6.79 1lkbA1 ASP 93 H -0.03 0.08 -0.30 -0.55 8.40 7.60 1lkbA1 ASP 93 HA -0.78 0.08 0.49 -0.75 4.63 3.66 1lkbA1 ASP 93 HB2 0.13 0.13 0.02 -0.04 2.71 2.95 1lkbA1 ASP 93 HB3 -0.06 0.01 0.20 -0.04 2.70 2.81 1lkbA1 ILE 94 H -0.41 0.63 0.34 -0.55 8.25 8.27 1lkbA1 ILE 94 HA -0.22 0.32 0.89 -0.75 4.18 4.42 1lkbA1 ILE 94 HB -0.42 -0.00 -0.32 -0.04 1.89 1.11 1lkbA1 ILE 94 HG12 0.14 0.02 -0.08 -0.04 1.49 1.53 1lkbA1 ILE 94 HG13 -0.05 0.16 0.16 -0.04 1.21 1.44 1lkbA1 ILE 94 HG23 -0.86 -0.01 -0.14 -0.04 0.93 -0.12 1lkbA1 ILE 94 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 1lkbA1 ALA 95 H -0.02 0.68 0.27 -0.55 8.40 8.78 1lkbA1 ALA 95 HA 0.27 0.17 0.76 -0.75 4.34 4.78 1lkbA1 ALA 95 HB3 -0.04 -0.00 -0.21 -0.04 1.41 1.12 1lkbA1 LEU 96 H 0.27 0.75 0.32 -0.55 8.37 9.16 1lkbA1 LEU 96 HA 0.18 0.31 1.17 -0.75 4.35 5.25 1lkbA1 LEU 96 HB2 0.09 -0.01 0.07 -0.04 1.64 1.75 1lkbA1 LEU 96 HB3 0.31 0.02 -0.03 -0.04 1.64 1.89 1lkbA1 LEU 96 HG -0.07 -0.06 -0.17 -0.04 1.64 1.30 1lkbA1 LEU 96 HD13 -0.72 -0.02 -0.05 -0.04 0.93 0.10 1lkbA1 LEU 96 HD23 0.05 0.02 -0.07 -0.04 0.89 0.85 1lkbA1 LEU 97 H 0.22 0.70 0.34 -0.55 8.37 9.08 1lkbA1 LEU 97 HA 0.04 0.31 1.18 -0.75 4.35 5.14 1lkbA1 LEU 97 HB2 -0.01 -0.11 0.05 -0.04 1.64 1.54 1lkbA1 LEU 97 HB3 -0.04 0.04 -0.04 -0.04 1.64 1.56 1lkbA1 LEU 97 HG 0.01 0.03 -0.23 -0.04 1.64 1.42 1lkbA1 LEU 97 HD13 -0.08 -0.01 -0.20 -0.04 0.93 0.60 1lkbA1 LEU 97 HD23 -0.08 0.02 -0.31 -0.04 0.89 0.48 1lkbA1 ARG 98 H -0.30 0.62 0.30 -0.55 8.46 8.53 1lkbA1 ARG 98 HA -1.29 0.27 1.03 -0.75 4.34 3.60 1lkbA1 ARG 98 HB2 -1.69 -0.02 0.07 -0.04 1.90 0.23 1lkbA1 ARG 98 HB3 -0.54 -0.11 0.13 -0.04 1.80 1.23 1lkbA1 ARG 98 HG2 -0.56 0.14 -0.06 -0.04 1.67 1.14 1lkbA1 ARG 98 HG3 -1.45 0.06 0.14 -0.04 1.67 0.38 1lkbA1 ARG 98 HD2 -0.27 0.00 -0.01 -0.04 3.22 2.90 1lkbA1 ARG 98 HD3 -0.41 0.04 -0.01 -0.04 3.22 2.80 1lkbA1 LEU 99 H -0.42 0.59 0.24 -0.55 8.37 8.23 1lkbA1 LEU 99 HA -0.14 0.10 0.72 -0.75 4.35 4.28 1lkbA1 LEU 99 HB2 -0.13 0.17 0.11 -0.04 1.64 1.74 1lkbA1 LEU 99 HB3 -0.09 -0.07 0.07 -0.04 1.64 1.51 1lkbA1 LEU 99 HG -0.13 0.01 -0.33 -0.04 1.64 1.14 1lkbA1 LEU 99 HD13 -0.04 0.02 -0.09 -0.04 0.93 0.78 1lkbA1 LEU 99 HD23 -0.07 -0.02 -0.29 -0.04 0.89 0.47 1lkbA1 ALA 100 H -0.08 0.50 0.22 -0.55 8.40 8.50 1lkbA1 ALA 100 HA -0.09 0.10 0.34 -0.75 4.34 3.95 1lkbA1 ALA 100 HB3 -0.04 -0.03 0.02 -0.04 1.41 1.33 1lkbA1 GLN 101 H -0.07 0.09 -0.07 -0.55 8.47 7.88 1lkbA1 GLN 101 HA -0.04 0.19 0.66 -0.75 4.36 4.41 1lkbA1 GLN 101 HB2 -0.03 -0.06 -0.03 -0.04 2.15 1.98 1lkbA1 GLN 101 HB3 -0.02 0.07 -0.01 -0.04 2.02 2.01 1lkbA1 GLN 101 HG2 -0.02 0.00 -0.01 -0.04 2.40 2.33 1lkbA1 GLN 101 HG3 -0.02 0.12 0.02 -0.04 2.39 2.47 1lkbA1 GLN 101 HE21 -0.01 -0.05 -0.09 -0.04 6.97 6.78 1lkbA1 GLN 101 HE22 -0.02 0.12 -0.12 -0.04 7.69 7.63 1lkbA1 SER 102 H -0.03 0.15 0.05 -0.55 8.46 8.08 1lkbA1 SER 102 HA -0.03 0.20 0.58 -0.75 4.49 4.48 1lkbA1 SER 102 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 1lkbA1 SER 102 HB3 -0.00 0.03 -0.07 -0.04 3.93 3.86 1lkbA1 VAL 103 H -0.01 0.53 0.19 -0.55 8.24 8.40 1lkbA1 VAL 103 HA -0.01 0.03 0.35 -0.75 4.13 3.74 1lkbA1 VAL 103 HB -0.01 0.00 0.02 -0.04 2.12 2.09 1lkbA1 VAL 103 HG13 -0.03 0.02 -0.03 -0.04 0.97 0.89 1lkbA1 VAL 103 HG23 0.01 0.04 -0.13 -0.04 0.95 0.83 1lkbA1 THR 104 H -0.00 0.11 0.12 -0.55 8.28 7.97 1lkbA1 THR 104 HA 0.01 0.09 0.70 -0.75 4.39 4.43 1lkbA1 THR 104 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 1lkbA1 THR 104 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 1lkbA1 LEU 105 H 0.01 0.09 0.16 -0.55 8.37 8.08 1lkbA1 LEU 105 HA 0.02 0.21 0.70 -0.75 4.35 4.53 1lkbA1 LEU 105 HB2 0.01 -0.07 0.07 -0.04 1.64 1.60 1lkbA1 LEU 105 HB3 0.01 0.14 0.13 -0.04 1.64 1.88 1lkbA1 LEU 105 HG 0.02 -0.02 0.02 -0.04 1.64 1.62 1lkbA1 LEU 105 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.88 1lkbA1 LEU 105 HD23 0.03 -0.02 -0.31 -0.04 0.89 0.55 1lkbA1 ASN 106 H 0.01 0.68 0.39 -0.55 8.53 9.06 1lkbA1 ASN 106 HA -0.02 0.10 0.52 -0.75 4.76 4.61 1lkbA1 ASN 106 HB2 0.02 -0.12 0.18 -0.04 2.88 2.92 1lkbA1 ASN 106 HB3 0.03 0.21 -0.11 -0.04 2.79 2.87 1lkbA1 ASN 106 HD21 0.09 0.09 -0.09 -0.04 7.03 7.08 1lkbA1 ASN 106 HD22 0.06 0.03 -0.18 -0.04 7.74 7.60 1lkbA1 SER 107 H -0.15 0.17 0.14 -0.55 8.46 8.07 1lkbA1 SER 107 HA -0.18 0.14 0.32 -0.75 4.49 4.03 1lkbA1 SER 107 HB2 -0.33 0.04 0.13 -0.04 3.95 3.75 1lkbA1 SER 107 HB3 -0.23 -0.01 0.11 -0.04 3.93 3.76 1lkbA1 TYR 108 H -0.07 0.02 -0.31 -0.55 8.29 7.38 1lkbA1 TYR 108 HA -0.01 0.23 0.83 -0.75 4.56 4.86 1lkbA1 TYR 108 HB2 -0.00 0.05 -0.04 -0.04 3.06 3.03 1lkbA1 TYR 108 HB3 0.01 0.01 0.07 -0.04 2.98 3.04 1lkbA1 TYR 108 HD2 -0.03 0.12 -0.08 -0.04 7.15 7.13 1lkbA1 TYR 108 HE2 -0.05 -0.04 -0.12 -0.04 6.85 6.60 1lkbA1 VAL 109 H 0.03 0.25 -0.29 -0.55 8.24 7.68 1lkbA1 VAL 109 HA 0.08 0.40 1.02 -0.75 4.13 4.87 1lkbA1 VAL 109 HB 0.05 -0.13 0.24 -0.04 2.12 2.23 1lkbA1 VAL 109 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.79 1lkbA1 VAL 109 HG23 0.07 -0.04 -0.22 -0.04 0.95 0.72 1lkbA1 GLN 110 H 0.06 0.59 -0.06 -0.55 8.47 8.51 1lkbA1 GLN 110 HA 0.03 0.10 0.79 -0.75 4.36 4.53 1lkbA1 GLN 110 HB2 0.03 -0.07 -0.26 -0.04 2.15 1.81 1lkbA1 GLN 110 HB3 0.03 0.06 -0.08 -0.04 2.02 1.99 1lkbA1 GLN 110 HG2 -0.02 0.08 -0.45 -0.04 2.40 1.98 1lkbA1 GLN 110 HG3 -0.02 -0.01 -0.13 -0.04 2.39 2.18 1lkbA1 GLN 110 HE21 -0.01 -0.10 -0.07 -0.04 6.97 6.74 1lkbA1 GLN 110 HE22 -0.02 0.44 -0.00 -0.04 7.69 8.06 1lkbA1 LEU 111 H 0.04 0.08 0.03 -0.55 8.37 7.98 1lkbA1 LEU 111 HA 0.06 0.18 0.40 -0.75 4.35 4.25 1lkbA1 LEU 111 HB2 0.04 -0.04 -0.03 -0.04 1.64 1.57 1lkbA1 LEU 111 HB3 0.05 0.18 -0.08 -0.04 1.64 1.75 1lkbA1 LEU 111 HG 0.04 -0.06 -0.05 -0.04 1.64 1.52 1lkbA1 LEU 111 HD13 0.04 0.03 -0.05 -0.04 0.93 0.91 1lkbA1 LEU 111 HD23 0.06 -0.03 -0.54 -0.04 0.89 0.34 1lkbA1 GLY 112 H 0.08 0.80 0.39 -0.55 8.43 9.15 1lkbA1 GLY 112 HA2 0.12 0.00 0.59 -0.51 4.01 4.21 1lkbA1 GLY 112 HA3 0.10 -0.02 0.33 -0.51 4.01 3.91 1lkbA1 VAL 113 H 0.11 0.12 0.19 -0.55 8.24 8.11 1lkbA1 VAL 113 HA 0.04 0.16 0.86 -0.75 4.13 4.43 1lkbA1 VAL 113 HB 0.09 0.09 0.21 -0.04 2.12 2.46 1lkbA1 VAL 113 HG13 0.03 0.01 -0.10 -0.04 0.97 0.87 1lkbA1 VAL 113 HG23 0.06 0.01 -0.00 -0.04 0.95 0.97 1lkbA1 LEU 114 H 0.01 0.16 0.15 -0.55 8.37 8.14 1lkbA1 LEU 114 HA -0.03 0.18 0.83 -0.75 4.35 4.57 1lkbA1 LEU 114 HB2 -0.01 -0.01 0.02 -0.04 1.64 1.59 1lkbA1 LEU 114 HB3 -0.02 0.03 0.05 -0.04 1.64 1.66 1lkbA1 LEU 114 HG 0.01 0.04 -0.04 -0.04 1.64 1.61 1lkbA1 LEU 114 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.84 1lkbA1 LEU 114 HD23 0.02 0.00 -0.24 -0.04 0.89 0.63 1lkbA1 PRO 115 HA -0.10 0.08 0.46 -0.51 4.44 4.37 1lkbA1 PRO 115 HB2 -0.16 0.14 -0.13 -0.04 2.28 2.09 1lkbA1 PRO 115 HB3 -0.44 0.00 0.03 -0.04 2.02 1.57 1lkbA1 PRO 115 HG2 -0.26 -0.10 0.02 -0.04 2.03 1.65 1lkbA1 PRO 115 HG3 -1.01 0.01 -0.09 -0.04 2.03 0.89 1lkbA1 PRO 115 HD2 -0.10 0.03 0.09 -0.04 3.68 3.66 1lkbA1 PRO 115 HD3 -0.18 0.38 0.12 -0.04 3.65 3.92 1lkbA1 ARG 116 H -0.03 0.08 0.12 -0.55 8.46 8.08 1lkbA1 ARG 116 HA -0.01 0.07 0.48 -0.75 4.34 4.12 1lkbA1 ARG 116 HB2 -0.00 -0.03 0.00 -0.04 1.90 1.83 1lkbA1 ARG 116 HB3 -0.00 0.05 0.03 -0.04 1.80 1.84 1lkbA1 ARG 116 HG2 -0.00 0.00 0.05 -0.04 1.67 1.68 1lkbA1 ARG 116 HG3 0.00 -0.03 0.08 -0.04 1.67 1.69 1lkbA1 ARG 116 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 1lkbA1 ARG 116 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1lkbA1 ALA 117 H -0.01 0.08 0.17 -0.55 8.40 8.10 1lkbA1 ALA 117 HA -0.01 0.10 0.43 -0.75 4.34 4.10 1lkbA1 ALA 117 HB3 -0.00 -0.00 0.13 -0.04 1.41 1.49 1lkbA1 GLY 118 H -0.02 0.59 0.27 -0.55 8.43 8.72 1lkbA1 GLY 118 HA2 -0.03 0.00 0.28 -0.51 4.01 3.75 1lkbA1 GLY 118 HA3 -0.02 0.07 0.41 -0.51 4.01 3.96 1lkbA1 THR 119 H -0.00 0.38 -0.31 -0.55 8.28 7.80 1lkbA1 THR 119 HA 0.02 0.01 0.25 -0.75 4.39 3.92 1lkbA1 THR 119 HB 0.03 -0.05 0.04 -0.04 4.32 4.30 1lkbA1 THR 119 HG23 0.13 -0.03 -0.24 -0.04 1.22 1.05 1lkbA1 ILE 120 H 0.02 0.20 0.18 -0.55 8.25 8.10 1lkbA1 ILE 120 HA 0.03 0.16 0.92 -0.75 4.18 4.54 1lkbA1 ILE 120 HB 0.00 -0.04 0.13 -0.04 1.89 1.94 1lkbA1 ILE 120 HG12 -0.01 0.23 -0.10 -0.04 1.49 1.57 1lkbA1 ILE 120 HG13 -0.02 -0.06 0.01 -0.04 1.21 1.10 1lkbA1 ILE 120 HG23 0.00 0.02 -0.08 -0.04 0.93 0.84 1lkbA1 ILE 120 HD13 -0.02 0.03 -0.07 -0.04 0.88 0.78 1lkbA1 LEU 121 H 0.00 0.13 0.07 -0.55 8.37 8.03 1lkbA1 LEU 121 HA -0.03 0.06 0.57 -0.75 4.35 4.19 1lkbA1 LEU 121 HB2 -0.08 -0.04 0.07 -0.04 1.64 1.55 1lkbA1 LEU 121 HB3 -0.11 0.09 0.01 -0.04 1.64 1.59 1lkbA1 LEU 121 HG -0.13 -0.03 -0.08 -0.04 1.64 1.36 1lkbA1 LEU 121 HD13 -0.51 0.01 -0.08 -0.04 0.93 0.30 1lkbA1 LEU 121 HD23 -0.21 0.02 -0.08 -0.04 0.89 0.58 1lkbA1 ALA 122 H -0.03 0.10 0.17 -0.55 8.40 8.09 1lkbA1 ALA 122 HA -0.02 0.02 0.48 -0.75 4.34 4.08 1lkbA1 ALA 122 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1lkbA1 ASN 123 H -0.02 0.06 0.16 -0.55 8.53 8.19 1lkbA1 ASN 123 HA -0.03 -0.04 0.31 -0.75 4.76 4.24 1lkbA1 ASN 123 HB2 -0.03 -0.07 0.18 -0.04 2.88 2.92 1lkbA1 ASN 123 HB3 -0.03 0.06 0.07 -0.04 2.79 2.85 1lkbA1 ASN 123 HD21 -0.03 0.04 -0.01 -0.04 7.03 6.99 1lkbA1 ASN 123 HD22 -0.03 0.02 -0.10 -0.04 7.74 7.59 1lkbA1 ASN 124 H -0.05 0.46 0.15 -0.55 8.53 8.55 1lkbA1 ASN 124 HA -0.06 0.12 0.30 -0.75 4.76 4.37 1lkbA1 ASN 124 HB2 -0.03 -0.10 -0.23 -0.04 2.88 2.47 1lkbA1 ASN 124 HB3 -0.04 0.10 0.18 -0.04 2.79 3.00 1lkbA1 ASN 124 HD21 -0.03 -0.02 0.03 -0.04 7.03 6.98 1lkbA1 ASN 124 HD22 -0.03 0.01 0.05 -0.04 7.74 7.73 1lkbA1 SER 125 H -0.08 0.15 -0.13 -0.55 8.46 7.86 1lkbA1 SER 125 HA -0.07 0.13 0.48 -0.75 4.49 4.26 1lkbA1 SER 125 HB2 -0.12 -0.11 0.07 -0.04 3.95 3.75 1lkbA1 SER 125 HB3 -0.12 0.07 0.01 -0.04 3.93 3.85 1lkbA1 PRO 126 HA -0.38 0.01 0.46 -0.51 4.44 4.02 1lkbA1 PRO 126 HB2 0.08 0.00 0.00 -0.04 2.28 2.32 1lkbA1 PRO 126 HB3 -0.08 0.05 0.11 -0.04 2.02 2.06 1lkbA1 PRO 126 HG2 -0.00 -0.01 0.18 -0.04 2.03 2.16 1lkbA1 PRO 126 HG3 0.02 0.04 0.12 -0.04 2.03 2.16 1lkbA1 PRO 126 HD2 -0.06 0.05 0.27 -0.04 3.68 3.91 1lkbA1 PRO 126 HD3 -0.06 0.24 0.28 -0.04 3.65 4.08 1lkbA1 CYS 127 H -0.43 0.22 0.11 -0.55 8.50 7.86 1lkbA1 CYS 127 HA 0.10 0.17 0.96 -0.75 4.58 5.05 1lkbA1 CYS 127 HB2 -0.17 0.20 -0.05 -0.04 2.97 2.91 1lkbA1 CYS 127 HB3 -0.09 -0.01 -0.10 -0.04 2.97 2.73 1lkbA1 TYR 128 H 0.19 0.70 0.36 -0.55 8.29 8.99 1lkbA1 TYR 128 HA 0.09 0.27 1.17 -0.75 4.56 5.34 1lkbA1 TYR 128 HB2 -0.29 -0.04 0.06 -0.04 3.06 2.74 1lkbA1 TYR 128 HB3 -0.26 0.08 -0.15 -0.04 2.98 2.61 1lkbA1 TYR 128 HD2 0.29 -0.02 -0.26 -0.04 7.15 7.13 1lkbA1 TYR 128 HE2 0.15 -0.00 -0.14 -0.04 6.85 6.81 1lkbA1 ILE 129 H 0.07 0.55 0.31 -0.55 8.25 8.63 1lkbA1 ILE 129 HA -0.08 0.22 0.96 -0.75 4.18 4.53 1lkbA1 ILE 129 HB 0.15 -0.05 -0.01 -0.04 1.89 1.94 1lkbA1 ILE 129 HG12 0.04 0.13 -0.13 -0.04 1.49 1.48 1lkbA1 ILE 129 HG13 0.19 0.14 0.06 -0.04 1.21 1.55 1lkbA1 ILE 129 HG23 0.07 0.01 -0.19 -0.04 0.93 0.78 1lkbA1 ILE 129 HD13 0.15 -0.04 -0.12 -0.04 0.88 0.84 1lkbA1 THR 130 H -0.14 0.44 0.30 -0.55 8.28 8.33 1lkbA1 THR 130 HA -0.23 0.38 1.20 -0.75 4.39 4.98 1lkbA1 THR 130 HB -0.39 0.02 0.14 -0.04 4.32 4.05 1lkbA1 THR 130 HG23 -1.28 -0.03 -0.15 -0.04 1.22 -0.28 1lkbA1 GLY 131 H -0.30 0.59 0.37 -0.55 8.43 8.55 1lkbA1 GLY 131 HA2 -0.24 0.05 0.34 -0.51 4.01 3.65 1lkbA1 GLY 131 HA3 -0.03 0.06 0.71 -0.51 4.01 4.24 1lkbA1 TRP 132 H 0.31 0.21 0.10 -0.55 7.97 8.03 1lkbA1 TRP 132 HA -0.08 0.23 0.83 -0.75 4.62 4.84 1lkbA1 TRP 132 HB2 -0.71 0.00 0.01 -0.04 3.23 2.49 1lkbA1 TRP 132 HB3 -0.32 0.12 0.12 -0.04 3.23 3.11 1lkbA1 TRP 132 HD1 -0.13 0.09 -0.61 -0.04 7.22 6.52 1lkbA1 TRP 132 HE1 -0.14 0.34 -0.12 -0.04 10.20 10.24 1lkbA1 TRP 132 HE3 0.07 0.02 -0.00 -0.04 7.59 7.64 1lkbA1 TRP 132 HZ2 0.02 0.10 -0.44 -0.04 7.44 7.07 1lkbA1 TRP 132 HZ3 0.11 0.20 -0.34 -0.04 7.13 7.06 1lkbA1 TRP 132 HH2 0.07 0.10 -0.22 -0.04 7.19 7.10 1lkbA1 GLY 133 H 0.12 -0.02 -0.41 -0.55 8.43 7.57 1lkbA1 GLY 133 HA2 0.18 0.04 0.22 -0.51 4.01 3.94 1lkbA1 GLY 133 HA3 0.13 -0.07 -0.09 -0.51 4.01 3.47 1lkbA1 LEU 134 H 0.10 0.44 -0.00 -0.55 8.37 8.36 1lkbA1 LEU 134 HA 0.07 0.23 -0.08 -0.75 4.35 3.82 1lkbA1 LEU 134 HB2 0.06 -0.14 -0.17 -0.04 1.64 1.35 1lkbA1 LEU 134 HB3 0.06 -0.06 -0.16 -0.04 1.64 1.44 1lkbA1 LEU 134 HG 0.09 0.13 0.04 -0.04 1.64 1.86 1lkbA1 LEU 134 HD13 0.06 -0.05 -0.03 -0.04 0.93 0.87 1lkbA1 LEU 134 HD23 0.09 0.02 -0.29 -0.04 0.89 0.67 1lkbA1 THR 135 H 0.05 0.31 0.17 -0.55 8.28 8.26 1lkbA1 THR 135 HA 0.04 0.54 0.37 -0.75 4.39 4.59 1lkbA1 THR 135 HB 0.03 -0.09 0.15 -0.04 4.32 4.37 1lkbA1 THR 135 HG23 0.03 0.05 -0.03 -0.04 1.22 1.23 1lkbA1 ARG 136 H 0.04 0.13 -0.13 -0.55 8.46 7.94 1lkbA1 ARG 136 HA 0.03 0.13 0.48 -0.75 4.34 4.22 1lkbA1 ARG 136 HB2 0.03 -0.10 -0.06 -0.04 1.90 1.73 1lkbA1 ARG 136 HB3 0.03 0.13 -0.03 -0.04 1.80 1.89 1lkbA1 ARG 136 HG2 0.03 0.12 0.19 -0.04 1.67 1.97 1lkbA1 ARG 136 HG3 0.03 -0.04 -0.23 -0.04 1.67 1.38 1lkbA1 ARG 136 HD2 0.02 -0.00 0.01 -0.04 3.22 3.20 1lkbA1 ARG 136 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 1lkbA1 THR 137 H 0.03 0.14 0.06 -0.55 8.28 7.96 1lkbA1 THR 137 HA 0.04 -0.04 0.48 -0.75 4.39 4.11 1lkbA1 THR 137 HB 0.02 0.11 0.13 -0.04 4.32 4.54 1lkbA1 THR 137 HG23 0.03 0.06 -0.04 -0.04 1.22 1.22 1lkbA1 ASN 138 H 0.04 0.05 0.18 -0.55 8.53 8.25 1lkbA1 ASN 138 HA 0.04 0.01 0.31 -0.75 4.76 4.37 1lkbA1 ASN 138 HB2 0.02 0.15 -0.24 -0.04 2.88 2.77 1lkbA1 ASN 138 HB3 0.03 0.02 0.19 -0.04 2.79 2.99 1lkbA1 ASN 138 HD21 0.02 0.04 -0.06 -0.04 7.03 6.99 1lkbA1 ASN 138 HD22 0.02 0.04 -0.17 -0.04 7.74 7.59 1lkbA1 GLY 139 H 0.04 0.21 -0.28 -0.55 8.43 7.86 1lkbA1 GLY 139 HA2 0.03 0.18 0.57 -0.51 4.01 4.27 1lkbA1 GLY 139 HA3 0.04 -0.10 0.26 -0.51 4.01 3.70 1lkbA1 GLN 140 H 0.04 0.13 0.17 -0.55 8.47 8.27 1lkbA1 GLN 140 HA 0.05 0.20 0.92 -0.75 4.36 4.78 1lkbA1 GLN 140 HB2 0.04 0.03 0.08 -0.04 2.15 2.27 1lkbA1 GLN 140 HB3 0.04 0.01 -0.07 -0.04 2.02 1.96 1lkbA1 GLN 140 HG2 0.04 -0.12 0.05 -0.04 2.40 2.32 1lkbA1 GLN 140 HG3 0.04 0.19 -0.19 -0.04 2.39 2.40 1lkbA1 GLN 140 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.93 1lkbA1 GLN 140 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.63 1lkbA1 LEU 141 H 0.07 0.10 0.09 -0.55 8.37 8.08 1lkbA1 LEU 141 HA 0.09 0.09 0.18 -0.75 4.35 3.95 1lkbA1 LEU 141 HB2 0.06 -0.11 0.02 -0.04 1.64 1.57 1lkbA1 LEU 141 HB3 0.06 0.30 0.09 -0.04 1.64 2.04 1lkbA1 LEU 141 HG 0.11 -0.11 0.06 -0.04 1.64 1.66 1lkbA1 LEU 141 HD13 0.13 0.01 0.00 -0.04 0.93 1.04 1lkbA1 LEU 141 HD23 0.19 -0.00 -0.06 -0.04 0.89 0.98 1lkbA1 ALA 142 H 0.10 0.54 0.02 -0.55 8.40 8.51 1lkbA1 ALA 142 HA 0.06 -0.01 0.62 -0.75 4.34 4.26 1lkbA1 ALA 142 HB3 0.06 0.01 0.03 -0.04 1.41 1.48 1lkbA1 GLN 143 H 0.06 0.09 0.16 -0.55 8.47 8.23 1lkbA1 GLN 143 HA 0.07 0.09 0.61 -0.75 4.36 4.37 1lkbA1 GLN 143 HB2 0.05 -0.01 0.13 -0.04 2.15 2.27 1lkbA1 GLN 143 HB3 0.04 -0.08 0.01 -0.04 2.02 1.95 1lkbA1 GLN 143 HG2 0.03 0.05 -0.04 -0.04 2.40 2.39 1lkbA1 GLN 143 HG3 0.04 0.05 0.04 -0.04 2.39 2.47 1lkbA1 GLN 143 HE21 0.02 0.03 -0.03 -0.04 6.97 6.95 1lkbA1 GLN 143 HE22 0.02 -0.09 -0.02 -0.04 7.69 7.56 1lkbA1 THR 144 H 0.06 0.06 0.05 -0.55 8.28 7.90 1lkbA1 THR 144 HA 0.06 0.38 1.12 -0.75 4.39 5.19 1lkbA1 THR 144 HB -0.29 0.08 0.04 -0.04 4.32 4.10 1lkbA1 THR 144 HG23 0.02 -0.04 -0.12 -0.04 1.22 1.04 1lkbA1 LEU 145 H -0.38 0.36 0.22 -0.55 8.37 8.02 1lkbA1 LEU 145 HA -1.25 0.05 0.28 -0.75 4.35 2.67 1lkbA1 LEU 145 HB2 -0.66 0.09 0.13 -0.04 1.64 1.16 1lkbA1 LEU 145 HB3 -0.18 -0.05 0.11 -0.04 1.64 1.48 1lkbA1 LEU 145 HG -0.37 0.07 -0.17 -0.04 1.64 1.13 1lkbA1 LEU 145 HD13 -1.40 -0.01 -0.08 -0.04 0.93 -0.60 1lkbA1 LEU 145 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.81 1lkbA1 GLN 146 H -0.40 0.52 0.35 -0.55 8.47 8.39 1lkbA1 GLN 146 HA -0.07 0.15 0.94 -0.75 4.36 4.63 1lkbA1 GLN 146 HB2 -0.09 0.08 0.03 -0.04 2.15 2.13 1lkbA1 GLN 146 HB3 -0.03 -0.08 -0.03 -0.04 2.02 1.84 1lkbA1 GLN 146 HG2 -0.10 0.17 -0.03 -0.04 2.40 2.40 1lkbA1 GLN 146 HG3 -0.03 0.09 -0.04 -0.04 2.39 2.37 1lkbA1 GLN 146 HE21 -0.00 -0.13 -0.16 -0.04 6.97 6.64 1lkbA1 GLN 146 HE22 -0.05 0.28 -0.25 -0.04 7.69 7.63 1lkbA1 GLN 147 H 0.00 0.59 0.37 -0.55 8.47 8.89 1lkbA1 GLN 147 HA -0.09 0.41 1.03 -0.75 4.36 4.96 1lkbA1 GLN 147 HB2 -0.06 0.00 0.03 -0.04 2.15 2.08 1lkbA1 GLN 147 HB3 0.00 -0.04 -0.09 -0.04 2.02 1.85 1lkbA1 GLN 147 HG2 0.07 0.13 -0.04 -0.04 2.40 2.51 1lkbA1 GLN 147 HG3 0.12 -0.05 -0.21 -0.04 2.39 2.21 1lkbA1 GLN 147 HE21 -0.24 -0.02 -0.07 -0.04 6.97 6.60 1lkbA1 GLN 147 HE22 -0.16 -0.01 -0.11 -0.04 7.69 7.37 1lkbA1 ALA 148 H 0.13 0.52 0.29 -0.55 8.40 8.80 1lkbA1 ALA 148 HA 0.18 0.19 0.88 -0.75 4.34 4.84 1lkbA1 ALA 148 HB3 0.08 0.01 -0.20 -0.04 1.41 1.26 1lkbA1 TYR 149 H 0.21 0.21 0.11 -0.55 8.29 8.27 1lkbA1 TYR 149 HA -0.48 0.20 0.66 -0.75 4.56 4.18 1lkbA1 TYR 149 HB2 -0.07 -0.02 0.12 -0.04 3.06 3.05 1lkbA1 TYR 149 HB3 -0.08 -0.00 0.20 -0.04 2.98 3.06 1lkbA1 TYR 149 HD2 -0.84 0.03 -0.04 -0.04 7.15 6.25 1lkbA1 TYR 149 HE2 -0.16 -0.01 -0.10 -0.04 6.85 6.53 1lkbA1 LEU 150 H -0.20 0.64 0.31 -0.55 8.37 8.57 1lkbA1 LEU 150 HA -0.09 0.17 0.86 -0.75 4.35 4.54 1lkbA1 LEU 150 HB2 -0.04 -0.03 -0.03 -0.04 1.64 1.50 1lkbA1 LEU 150 HB3 0.02 -0.05 -0.35 -0.04 1.64 1.22 1lkbA1 LEU 150 HG 0.05 0.07 -0.35 -0.04 1.64 1.37 1lkbA1 LEU 150 HD13 0.17 -0.00 -0.18 -0.04 0.93 0.88 1lkbA1 LEU 150 HD23 0.05 0.05 -0.37 -0.04 0.89 0.57 1lkbA1 PRO 151 HA -0.23 0.28 0.49 -0.51 4.44 4.48 1lkbA1 PRO 151 HB2 -0.11 0.04 -0.08 -0.04 2.28 2.09 1lkbA1 PRO 151 HB3 -0.22 0.05 -0.06 -0.04 2.02 1.74 1lkbA1 PRO 151 HG2 -0.06 0.02 0.07 -0.04 2.03 2.02 1lkbA1 PRO 151 HG3 -0.10 0.06 0.04 -0.04 2.03 1.99 1lkbA1 PRO 151 HD2 -0.09 0.03 0.23 -0.04 3.68 3.80 1lkbA1 PRO 151 HD3 -0.25 0.18 -0.00 -0.04 3.65 3.54 1lkbA1 THR 152 H -0.12 0.52 0.21 -0.55 8.28 8.35 1lkbA1 THR 152 HA -0.04 0.21 0.62 -0.75 4.39 4.43 1lkbA1 THR 152 HB -0.05 0.05 0.05 -0.04 4.32 4.33 1lkbA1 THR 152 HG23 -0.13 0.04 -0.02 -0.04 1.22 1.07 1lkbA1 VAL 153 H 0.01 0.76 0.21 -0.55 8.24 8.67 1lkbA1 VAL 153 HA -0.04 0.05 0.84 -0.75 4.13 4.24 1lkbA1 VAL 153 HB 0.05 -0.03 0.02 -0.04 2.12 2.13 1lkbA1 VAL 153 HG13 -0.16 0.01 -0.11 -0.04 0.97 0.66 1lkbA1 VAL 153 HG23 0.09 0.02 -0.18 -0.04 0.95 0.84 1lkbA1 ASP 154 H -0.04 0.07 0.11 -0.55 8.40 7.98 1lkbA1 ASP 154 HA 0.02 0.20 0.35 -0.75 4.63 4.44 1lkbA1 ASP 154 HB2 0.02 0.05 0.19 -0.04 2.71 2.93 1lkbA1 ASP 154 HB3 -0.01 0.02 0.14 -0.04 2.70 2.81 1lkbA1 TYR 155 H 0.14 0.21 0.18 -0.55 8.29 8.27 1lkbA1 TYR 155 HA -0.01 0.14 0.40 -0.75 4.56 4.33 1lkbA1 TYR 155 HB2 -0.01 0.11 0.13 -0.04 3.06 3.24 1lkbA1 TYR 155 HB3 -0.01 -0.05 0.11 -0.04 2.98 2.98 1lkbA1 TYR 155 HD2 -0.00 0.02 -0.24 -0.04 7.15 6.88 1lkbA1 TYR 155 HE2 0.01 0.09 -0.19 -0.04 6.85 6.72 1lkbA1 ALA 156 H 0.06 0.06 -0.14 -0.55 8.40 7.84 1lkbA1 ALA 156 HA -0.13 0.13 0.34 -0.75 4.34 3.92 1lkbA1 ALA 156 HB3 -0.00 0.01 0.03 -0.04 1.41 1.40 1lkbA1 ILE 157 H -0.12 0.03 -0.34 -0.55 8.25 7.27 1lkbA1 ILE 157 HA -0.23 0.11 0.59 -0.75 4.18 3.90 1lkbA1 ILE 157 HB -0.25 -0.01 0.03 -0.04 1.89 1.62 1lkbA1 ILE 157 HG12 -0.14 0.06 -0.02 -0.04 1.49 1.34 1lkbA1 ILE 157 HG13 -0.11 -0.11 -0.05 -0.04 1.21 0.90 1lkbA1 ILE 157 HG23 -0.77 0.02 -0.13 -0.04 0.93 0.01 1lkbA1 ILE 157 HD13 -0.09 -0.01 0.02 -0.04 0.88 0.75 1lkbA1 CYS 158 H -0.17 0.73 -0.05 -0.55 8.50 8.46 1lkbA1 CYS 158 HA -0.07 0.02 0.42 -0.75 4.58 4.20 1lkbA1 CYS 158 HB2 -0.00 0.15 -0.04 -0.04 2.97 3.04 1lkbA1 CYS 158 HB3 -0.00 0.00 -0.05 -0.04 2.97 2.88 1lkbA1 SER 159 H -0.30 0.59 -0.31 -0.55 8.46 7.90 1lkbA1 SER 159 HA -0.01 0.22 0.64 -0.75 4.49 4.59 1lkbA1 SER 159 HB2 -0.27 0.03 0.04 -0.04 3.95 3.70 1lkbA1 SER 159 HB3 -0.77 -0.07 -0.04 -0.04 3.93 3.01 1lkbA1 SER 160 H -0.08 0.38 -0.51 -0.55 8.46 7.70 1lkbA1 SER 160 HA -0.02 0.07 0.51 -0.75 4.49 4.30 1lkbA1 SER 160 HB2 0.02 -0.12 0.16 -0.04 3.95 3.97 1lkbA1 SER 160 HB3 -0.06 0.18 0.20 -0.04 3.93 4.20 1lkbA1 SER 161 H 0.02 0.12 0.16 -0.55 8.46 8.22 1lkbA1 SER 161 HA 0.03 0.09 0.24 -0.75 4.49 4.09 1lkbA1 SER 161 HB2 0.00 0.05 0.04 -0.04 3.95 4.01 1lkbA1 SER 161 HB3 0.01 0.00 0.13 -0.04 3.93 4.04 1lkbA1 SER 162 H 0.07 -0.01 -0.17 -0.55 8.46 7.80 1lkbA1 SER 162 HA -0.06 0.13 0.50 -0.75 4.49 4.30 1lkbA1 SER 162 HB2 -0.10 0.04 0.09 -0.04 3.95 3.94 1lkbA1 SER 162 HB3 -0.01 -0.06 0.06 -0.04 3.93 3.88 1lkbA1 TYR 163 H 0.21 0.08 -0.50 -0.55 8.29 7.53 1lkbA1 TYR 163 HA -0.17 0.49 0.93 -0.75 4.56 5.06 1lkbA1 TYR 163 HB2 0.01 0.06 0.20 -0.04 3.06 3.29 1lkbA1 TYR 163 HB3 0.08 -0.05 0.28 -0.04 2.98 3.25 1lkbA1 TYR 163 HD2 0.01 -0.08 -0.09 -0.04 7.15 6.96 1lkbA1 TYR 163 HE2 -0.00 -0.03 -0.05 -0.04 6.85 6.73 1lkbA1 TRP 164 H 0.39 0.58 0.30 -0.55 7.97 8.69 1lkbA1 TRP 164 HA 0.07 0.17 0.80 -0.75 4.62 4.90 1lkbA1 TRP 164 HB2 0.08 0.19 0.12 -0.04 3.23 3.58 1lkbA1 TRP 164 HB3 0.12 -0.19 0.05 -0.04 3.23 3.16 1lkbA1 TRP 164 HD1 0.11 -0.04 -0.04 -0.04 7.22 7.21 1lkbA1 TRP 164 HE1 0.02 0.35 -0.18 -0.04 10.20 10.34 1lkbA1 TRP 164 HE3 0.14 -0.05 0.01 -0.04 7.59 7.65 1lkbA1 TRP 164 HZ2 0.07 0.02 -0.18 -0.04 7.44 7.31 1lkbA1 TRP 164 HZ3 0.10 -0.06 -0.06 -0.04 7.13 7.07 1lkbA1 TRP 164 HH2 0.23 -0.02 -0.50 -0.04 7.19 6.85 1lkbA1 GLY 165 H 0.15 0.38 -0.25 -0.55 8.43 8.17 1lkbA1 GLY 165 HA2 0.06 0.18 -0.01 -0.51 4.01 3.73 1lkbA1 GLY 165 HA3 0.09 -0.06 0.32 -0.51 4.01 3.84 1lkbA1 SER 166 H 0.07 0.08 0.18 -0.55 8.46 8.24 1lkbA1 SER 166 HA 0.07 0.13 0.31 -0.75 4.49 4.26 1lkbA1 SER 166 HB2 0.05 0.00 0.11 -0.04 3.95 4.06 1lkbA1 SER 166 HB3 0.04 -0.05 0.12 -0.04 3.93 4.00 1lkbA1 THR 167 H 0.17 0.34 -0.24 -0.55 8.28 8.00 1lkbA1 THR 167 HA 0.05 -0.02 0.38 -0.75 4.39 4.04 1lkbA1 THR 167 HB 0.42 0.22 0.10 -0.04 4.32 5.02 1lkbA1 THR 167 HG23 -0.02 -0.05 -0.11 -0.04 1.22 1.00 1lkbA1 VAL 168 H 0.18 0.26 -0.30 -0.55 8.24 7.82 1lkbA1 VAL 168 HA 0.07 0.02 0.53 -0.75 4.13 3.99 1lkbA1 VAL 168 HB 0.12 0.00 -0.13 -0.04 2.12 2.07 1lkbA1 VAL 168 HG13 0.12 -0.04 -0.26 -0.04 0.97 0.75 1lkbA1 VAL 168 HG23 -0.17 -0.02 -0.12 -0.04 0.95 0.59 1lkbA1 LYS 169 H 0.08 0.09 0.16 -0.55 8.42 8.20 1lkbA1 LYS 169 HA 0.17 0.25 0.83 -0.75 4.32 4.82 1lkbA1 LYS 169 HB2 -0.01 -0.13 -0.01 -0.04 1.87 1.68 1lkbA1 LYS 169 HB3 -0.03 -0.11 0.13 -0.04 1.79 1.73 1lkbA1 LYS 169 HG2 0.03 0.21 -0.18 -0.04 1.46 1.48 1lkbA1 LYS 169 HG3 -0.03 0.07 -0.07 -0.04 1.46 1.39 1lkbA1 LYS 169 HD2 0.01 -0.14 0.02 -0.04 1.69 1.54 1lkbA1 LYS 169 HD3 0.08 0.15 -0.13 -0.04 1.68 1.74 1lkbA1 LYS 169 HE2 -0.00 -0.08 -0.02 -0.04 2.99 2.85 1lkbA1 LYS 169 HE3 0.02 -0.10 -0.03 -0.04 2.99 2.84 1lkbA1 ASN 170 H -0.16 0.22 0.16 -0.55 8.53 8.20 1lkbA1 ASN 170 HA -0.17 0.13 0.50 -0.75 4.76 4.47 1lkbA1 ASN 170 HB2 -0.32 0.01 0.16 -0.04 2.88 2.69 1lkbA1 ASN 170 HB3 -0.21 0.04 0.06 -0.04 2.79 2.64 1lkbA1 ASN 170 HD21 -0.74 -0.03 0.01 -0.04 7.03 6.23 1lkbA1 ASN 170 HD22 -0.64 0.03 0.04 -0.04 7.74 7.13 1lkbA1 SER 171 H -0.08 0.06 -0.33 -0.55 8.46 7.56 1lkbA1 SER 171 HA -0.09 0.15 0.66 -0.75 4.49 4.46 1lkbA1 SER 171 HB2 -0.09 -0.05 0.20 -0.04 3.95 3.98 1lkbA1 SER 171 HB3 -0.16 0.04 0.10 -0.04 3.93 3.86 1lkbA1 MET 172 H 0.01 0.41 -0.42 -0.55 8.47 7.92 1lkbA1 MET 172 HA 0.04 0.06 1.05 -0.75 4.52 4.92 1lkbA1 MET 172 HB2 0.02 0.09 0.06 -0.04 2.15 2.28 1lkbA1 MET 172 HB3 -0.05 0.06 0.05 -0.04 2.03 2.04 1lkbA1 MET 172 HG2 0.02 -0.01 -0.11 -0.04 2.63 2.49 1lkbA1 MET 172 HG3 0.01 -0.16 -0.32 -0.04 2.56 2.05 1lkbA1 MET 172 HE3 0.08 0.05 -0.07 -0.04 2.10 2.12 1lkbA1 VAL 173 H 0.07 0.63 0.21 -0.55 8.24 8.60 1lkbA1 VAL 173 HA 0.04 0.19 0.96 -0.75 4.13 4.57 1lkbA1 VAL 173 HB 0.04 -0.08 -0.05 -0.04 2.12 1.99 1lkbA1 VAL 173 HG13 -0.05 0.01 -0.18 -0.04 0.97 0.71 1lkbA1 VAL 173 HG23 0.03 0.00 -0.14 -0.04 0.95 0.80 1lkbA1 CYS 174 H 0.05 0.21 0.14 -0.55 8.50 8.35 1lkbA1 CYS 174 HA 0.08 0.31 1.02 -0.75 4.58 5.23 1lkbA1 CYS 174 HB2 0.07 0.16 0.14 -0.04 2.97 3.30 1lkbA1 CYS 174 HB3 0.15 0.02 -0.07 -0.04 2.97 3.03 1lkbA1 ALA 175 H 0.23 0.69 0.18 -0.55 8.40 8.95 1lkbA1 ALA 175 HA 0.05 0.16 0.69 -0.75 4.34 4.48 1lkbA1 ALA 175 HB3 0.03 0.02 -0.31 -0.04 1.41 1.11 1lkbA1 GLY 176 H 0.02 0.82 0.10 -0.55 8.43 8.82 1lkbA1 GLY 176 HA2 0.02 0.06 0.35 -0.51 4.01 3.93 1lkbA1 GLY 176 HA3 0.07 0.05 0.75 -0.51 4.01 4.37 1lkbA1 GLY 177 H 0.07 0.21 0.25 -0.55 8.43 8.42 1lkbA1 GLY 177 HA2 0.04 0.17 0.09 -0.51 4.01 3.80 1lkbA1 GLY 177 HA3 0.09 0.16 0.50 -0.51 4.01 4.25 1lkbA1 ASP 178 H 0.03 0.12 -0.01 -0.55 8.40 7.99 1lkbA1 ASP 178 HA 0.01 0.23 0.37 -0.75 4.63 4.47 1lkbA1 ASP 178 HB2 0.01 0.07 0.13 -0.04 2.71 2.88 1lkbA1 ASP 178 HB3 0.02 0.06 0.02 -0.04 2.70 2.76 1lkbA1 GLY 179 H 0.00 0.07 -0.52 -0.55 8.43 7.43 1lkbA1 GLY 179 HA2 -0.01 -0.00 -0.35 -0.51 4.01 3.14 1lkbA1 GLY 179 HA3 -0.02 0.14 0.34 -0.51 4.01 3.96 1lkbA1 VAL 180 H 0.02 -0.14 -0.33 -0.55 8.24 7.24 1lkbA1 VAL 180 HA 0.02 0.24 0.85 -0.75 4.13 4.48 1lkbA1 VAL 180 HB 0.03 -0.07 -0.02 -0.04 2.12 2.02 1lkbA1 VAL 180 HG13 0.03 0.01 -0.10 -0.04 0.97 0.86 1lkbA1 VAL 180 HG23 0.01 0.04 -0.16 -0.04 0.95 0.80 1lkbA1 ARG 181 H 0.03 -0.07 0.09 -0.55 8.46 7.97 1lkbA1 ARG 181 HA 0.04 0.38 0.75 -0.75 4.34 4.75 1lkbA1 ARG 181 HB2 0.06 0.03 0.01 -0.04 1.90 1.96 1lkbA1 ARG 181 HB3 0.05 0.15 0.05 -0.04 1.80 2.01 1lkbA1 ARG 181 HG2 0.04 -0.23 0.06 -0.04 1.67 1.50 1lkbA1 ARG 181 HG3 0.05 -0.02 -0.00 -0.04 1.67 1.66 1lkbA1 ARG 181 HD2 0.09 -0.06 0.07 -0.04 3.22 3.28 1lkbA1 ARG 181 HD3 0.06 0.08 0.04 -0.04 3.22 3.37 1lkbA1 SER 182 H 0.05 0.66 0.19 -0.55 8.46 8.81 1lkbA1 SER 182 HA 0.06 -0.00 0.50 -0.75 4.49 4.29 1lkbA1 SER 182 HB2 0.05 0.07 0.04 -0.04 3.95 4.07 1lkbA1 SER 182 HB3 0.04 -0.06 -0.47 -0.04 3.93 3.41 1lkbA1 GLY 183 H 0.03 0.07 0.10 -0.55 8.43 8.09 1lkbA1 GLY 183 HA2 0.04 0.20 0.62 -0.51 4.01 4.36 1lkbA1 GLY 183 HA3 -0.01 -0.01 0.24 -0.51 4.01 3.72 1lkbA1 CYS 184 H 0.05 0.26 0.07 -0.55 8.50 8.33 1lkbA1 CYS 184 HA 0.05 0.07 0.43 -0.75 4.58 4.38 1lkbA1 CYS 184 HB2 0.05 0.06 -0.61 -0.04 2.97 2.43 1lkbA1 CYS 184 HB3 0.06 0.24 -0.24 -0.04 2.97 2.99 1lkbA1 GLN 185 H 0.07 0.13 0.08 -0.55 8.47 8.21 1lkbA1 GLN 185 HA 0.11 -0.01 0.34 -0.75 4.36 4.05 1lkbA1 GLN 185 HB2 0.09 -0.02 0.13 -0.04 2.15 2.31 1lkbA1 GLN 185 HB3 0.11 0.12 0.00 -0.04 2.02 2.20 1lkbA1 GLN 185 HG2 0.08 0.08 0.03 -0.04 2.40 2.55 1lkbA1 GLN 185 HG3 0.09 0.00 0.04 -0.04 2.39 2.48 1lkbA1 GLN 185 HE21 0.07 0.05 -0.08 -0.04 6.97 6.97 1lkbA1 GLN 185 HE22 0.07 0.05 -0.05 -0.04 7.69 7.72 1lkbA1 GLY 186 H 0.15 0.11 0.24 -0.55 8.43 8.38 1lkbA1 GLY 186 HA2 0.21 0.36 0.34 -0.51 4.01 4.41 1lkbA1 GLY 186 HA3 0.24 0.17 0.80 -0.51 4.01 4.72 1lkbA1 ASP 187 H 0.13 0.41 0.01 -0.55 8.40 8.40 1lkbA1 ASP 187 HA 0.17 0.10 0.74 -0.75 4.63 4.89 1lkbA1 ASP 187 HB2 0.06 0.02 0.07 -0.04 2.71 2.81 1lkbA1 ASP 187 HB3 0.06 0.03 0.01 -0.04 2.70 2.76 1lkbA1 SER 188 H 0.11 -0.06 0.03 -0.55 8.46 7.99 1lkbA1 SER 188 HA 0.03 0.04 0.33 -0.75 4.49 4.14 1lkbA1 SER 188 HB2 0.10 0.01 0.09 -0.04 3.95 4.12 1lkbA1 SER 188 HB3 -0.10 0.05 0.01 -0.04 3.93 3.85 1lkbA1 GLY 189 H -0.04 0.72 0.31 -0.55 8.43 8.88 1lkbA1 GLY 189 HA2 -0.10 -0.09 0.41 -0.51 4.01 3.72 1lkbA1 GLY 189 HA3 -0.09 0.21 0.62 -0.51 4.01 4.24 1lkbA1 GLY 190 H 0.04 0.44 -0.38 -0.55 8.43 7.99 1lkbA1 GLY 190 HA2 0.04 0.07 0.53 -0.51 4.01 4.14 1lkbA1 GLY 190 HA3 0.05 0.15 0.40 -0.51 4.01 4.10 1lkbA1 PRO 191 HA -0.13 0.34 0.55 -0.51 4.44 4.69 1lkbA1 PRO 191 HB2 -0.99 -0.02 -0.16 -0.04 2.28 1.07 1lkbA1 PRO 191 HB3 -0.22 0.03 0.04 -0.04 2.02 1.82 1lkbA1 PRO 191 HG2 -0.35 -0.04 0.13 -0.04 2.03 1.73 1lkbA1 PRO 191 HG3 -0.06 0.03 0.09 -0.04 2.03 2.05 1lkbA1 PRO 191 HD2 -0.04 0.18 0.31 -0.04 3.68 4.09 1lkbA1 PRO 191 HD3 -0.00 0.24 0.24 -0.04 3.65 4.08 1lkbA1 LEU 192 H -0.23 0.40 0.24 -0.55 8.37 8.23 1lkbA1 LEU 192 HA -0.33 0.23 0.79 -0.75 4.35 4.30 1lkbA1 LEU 192 HB2 -1.40 0.01 -0.07 -0.04 1.64 0.14 1lkbA1 LEU 192 HB3 -0.54 -0.17 0.13 -0.04 1.64 1.02 1lkbA1 LEU 192 HG -0.31 0.03 -0.29 -0.04 1.64 1.02 1lkbA1 LEU 192 HD13 -0.42 0.05 -0.28 -0.04 0.93 0.24 1lkbA1 LEU 192 HD23 -0.72 -0.00 -0.24 -0.04 0.89 -0.11 1lkbA1 HIS 193 H -0.17 0.74 0.22 -0.55 8.41 8.65 1lkbA1 HIS 193 HA 0.10 0.22 0.95 -0.75 4.63 5.15 1lkbA1 HIS 193 HB2 -0.19 -0.07 0.12 -0.04 3.26 3.09 1lkbA1 HIS 193 HB3 0.16 -0.00 -0.05 -0.04 3.20 3.27 1lkbA1 HIS 193 HD2 -0.93 0.13 -0.12 -0.04 6.97 6.00 1lkbA1 HIS 193 HE1 0.06 -0.03 -0.04 -0.04 7.75 7.70 1lkbA1 CYS 194 H 0.36 0.66 0.39 -0.55 8.50 9.36 1lkbA1 CYS 194 HA 0.22 0.23 1.18 -0.75 4.58 5.45 1lkbA1 CYS 194 HB2 -0.36 -0.06 0.00 -0.04 2.97 2.52 1lkbA1 CYS 194 HB3 -0.17 0.15 -0.04 -0.04 2.97 2.87 1lkbA1 LEU 195 H 0.05 0.30 0.14 -0.55 8.37 8.31 1lkbA1 LEU 195 HA -0.25 0.12 0.32 -0.75 4.35 3.79 1lkbA1 LEU 195 HB2 -0.44 0.00 0.01 -0.04 1.64 1.17 1lkbA1 LEU 195 HB3 -0.11 0.02 0.12 -0.04 1.64 1.63 1lkbA1 LEU 195 HG -0.18 -0.12 -0.23 -0.04 1.64 1.07 1lkbA1 LEU 195 HD13 -0.71 0.03 -0.39 -0.04 0.93 -0.19 1lkbA1 LEU 195 HD23 -0.10 0.01 -0.07 -0.04 0.89 0.69 1lkbA1 VAL 196 H -0.02 0.80 0.26 -0.55 8.24 8.73 1lkbA1 VAL 196 HA -0.01 0.12 0.83 -0.75 4.13 4.31 1lkbA1 VAL 196 HB 0.10 0.08 0.10 -0.04 2.12 2.36 1lkbA1 VAL 196 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 1lkbA1 VAL 196 HG23 0.06 0.00 -0.20 -0.04 0.95 0.77 1lkbA1 ASN 197 H -0.01 0.17 0.10 -0.55 8.53 8.24 1lkbA1 ASN 197 HA -0.01 0.03 0.34 -0.75 4.76 4.36 1lkbA1 ASN 197 HB2 0.01 0.15 -0.15 -0.04 2.88 2.85 1lkbA1 ASN 197 HB3 0.00 0.02 0.23 -0.04 2.79 3.00 1lkbA1 ASN 197 HD21 0.01 0.00 -0.02 -0.04 7.03 6.98 1lkbA1 ASN 197 HD22 0.02 0.04 -0.11 -0.04 7.74 7.65 1lkbA1 GLY 198 H -0.04 0.02 -0.33 -0.55 8.43 7.53 1lkbA1 GLY 198 HA2 -0.06 -0.02 0.21 -0.51 4.01 3.63 1lkbA1 GLY 198 HA3 -0.03 0.11 0.39 -0.51 4.01 3.97 1lkbA1 GLN 199 H -0.03 0.45 -0.36 -0.55 8.47 7.98 1lkbA1 GLN 199 HA -0.00 0.14 0.89 -0.75 4.36 4.64 1lkbA1 GLN 199 HB2 0.01 0.00 -0.12 -0.04 2.15 2.00 1lkbA1 GLN 199 HB3 0.03 0.07 0.00 -0.04 2.02 2.08 1lkbA1 GLN 199 HG2 0.09 0.22 -0.26 -0.04 2.40 2.41 1lkbA1 GLN 199 HG3 0.06 -0.03 0.00 -0.04 2.39 2.38 1lkbA1 GLN 199 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.90 1lkbA1 GLN 199 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.67 1lkbA1 TYR 200 H 0.20 0.16 0.12 -0.55 8.29 8.21 1lkbA1 TYR 200 HA 0.17 0.13 0.33 -0.75 4.56 4.44 1lkbA1 TYR 200 HB2 0.17 0.02 0.08 -0.04 3.06 3.29 1lkbA1 TYR 200 HB3 0.32 0.00 -0.15 -0.04 2.98 3.10 1lkbA1 TYR 200 HD2 0.18 -0.01 -0.27 -0.04 7.15 7.01 1lkbA1 TYR 200 HE2 0.23 0.02 -0.12 -0.04 6.85 6.95 1lkbA1 ALA 201 H 0.35 0.48 0.38 -0.55 8.40 9.06 1lkbA1 ALA 201 HA 0.17 0.25 0.90 -0.75 4.34 4.90 1lkbA1 ALA 201 HB3 0.05 -0.00 -0.19 -0.04 1.41 1.23 1lkbA1 VAL 202 H 0.06 0.79 0.28 -0.55 8.24 8.82 1lkbA1 VAL 202 HA 0.02 0.17 0.88 -0.75 4.13 4.44 1lkbA1 VAL 202 HB 0.01 0.03 0.16 -0.04 2.12 2.28 1lkbA1 VAL 202 HG13 -0.08 -0.03 -0.04 -0.04 0.97 0.78 1lkbA1 VAL 202 HG23 0.06 -0.00 -0.02 -0.04 0.95 0.95 1lkbA1 HIS 203 H 0.14 0.46 0.39 -0.55 8.41 8.86 1lkbA1 HIS 203 HA -0.01 0.09 0.77 -0.75 4.63 4.73 1lkbA1 HIS 203 HB2 -0.09 0.06 0.03 -0.04 3.26 3.22 1lkbA1 HIS 203 HB3 -0.06 -0.06 0.01 -0.04 3.20 3.04 1lkbA1 HIS 203 HD2 -0.02 -0.02 -0.05 -0.04 6.97 6.85 1lkbA1 HIS 203 HE1 0.03 0.05 -0.08 -0.04 7.75 7.70 1lkbA1 GLY 204 H -0.09 0.26 0.17 -0.55 8.43 8.23 1lkbA1 GLY 204 HA2 0.03 0.39 0.97 -0.51 4.01 4.89 1lkbA1 GLY 204 HA3 -0.15 -0.02 0.20 -0.51 4.01 3.53 1lkbA1 VAL 205 H 0.11 0.43 0.18 -0.55 8.24 8.41 1lkbA1 VAL 205 HA 0.05 0.41 0.68 -0.75 4.13 4.51 1lkbA1 VAL 205 HB -0.01 -0.10 0.18 -0.04 2.12 2.15 1lkbA1 VAL 205 HG13 -0.05 0.09 -0.23 -0.04 0.97 0.74 1lkbA1 VAL 205 HG23 0.01 0.01 -0.18 -0.04 0.95 0.74 1lkbA1 THR 206 H 0.13 0.74 0.02 -0.55 8.28 8.62 1lkbA1 THR 206 HA -0.30 0.03 0.42 -0.75 4.39 3.79 1lkbA1 THR 206 HB 0.01 -0.10 0.06 -0.04 4.32 4.25 1lkbA1 THR 206 HG23 -0.24 -0.02 -0.25 -0.04 1.22 0.67 1lkbA1 SER 207 H -0.37 0.63 0.54 -0.55 8.46 8.71 1lkbA1 SER 207 HA 0.13 0.09 1.12 -0.75 4.49 5.08 1lkbA1 SER 207 HB2 -0.02 -0.03 0.06 -0.04 3.95 3.92 1lkbA1 SER 207 HB3 -0.18 0.07 -0.01 -0.04 3.93 3.78 1lkbA1 PHE 208 H -0.53 0.48 0.35 -0.55 8.34 8.08 1lkbA1 PHE 208 HA -0.08 0.07 0.51 -0.75 4.62 4.37 1lkbA1 PHE 208 HB2 -0.09 0.10 0.11 -0.04 3.15 3.24 1lkbA1 PHE 208 HB3 -0.12 0.08 -0.11 -0.04 3.06 2.87 1lkbA1 PHE 208 HD2 -0.26 0.02 -0.31 -0.04 7.28 6.69 1lkbA1 PHE 208 HE2 -1.21 0.04 -0.16 -0.04 7.38 6.00 1lkbA1 PHE 208 HZ -0.53 0.08 -0.21 -0.04 7.32 6.62 1lkbA1 VAL 209 H 0.19 0.19 0.13 -0.55 8.24 8.20 1lkbA1 VAL 209 HA 0.23 0.23 0.79 -0.75 4.13 4.63 1lkbA1 VAL 209 HB 0.15 0.16 0.23 -0.04 2.12 2.61 1lkbA1 VAL 209 HG13 0.02 0.02 -0.17 -0.04 0.97 0.79 1lkbA1 VAL 209 HG23 0.10 -0.01 -0.16 -0.04 0.95 0.83 1lkbA1 SER 210 H 0.30 0.30 0.15 -0.55 8.46 8.66 1lkbA1 SER 210 HA 0.45 0.07 0.52 -0.75 4.49 4.77 1lkbA1 SER 210 HB2 -0.15 0.12 0.10 -0.04 3.95 3.98 1lkbA1 SER 210 HB3 0.03 0.27 0.12 -0.04 3.93 4.30 1lkbA1 ARG 211 H 0.12 0.17 0.18 -0.55 8.46 8.38 1lkbA1 ARG 211 HA 0.07 0.09 0.39 -0.75 4.34 4.13 1lkbA1 ARG 211 HB2 0.03 0.00 0.09 -0.04 1.90 1.98 1lkbA1 ARG 211 HB3 0.03 0.00 0.06 -0.04 1.80 1.85 1lkbA1 ARG 211 HG2 0.05 0.01 0.03 -0.04 1.67 1.73 1lkbA1 ARG 211 HG3 0.08 0.00 0.09 -0.04 1.67 1.80 1lkbA1 ARG 211 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 1lkbA1 ARG 211 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 1lkbA1 LEU 212 H -0.00 0.03 -0.24 -0.55 8.37 7.61 1lkbA1 LEU 212 HA -0.00 0.13 0.55 -0.75 4.35 4.27 1lkbA1 LEU 212 HB2 -0.06 -0.00 -0.01 -0.04 1.64 1.53 1lkbA1 LEU 212 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.58 1lkbA1 LEU 212 HG -0.04 -0.05 -0.01 -0.04 1.64 1.49 1lkbA1 LEU 212 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.83 1lkbA1 LEU 212 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.82 1lkbA1 GLY 213 H 0.03 0.38 -0.46 -0.55 8.43 7.83 1lkbA1 GLY 213 HA2 0.03 -0.03 0.18 -0.51 4.01 3.67 1lkbA1 GLY 213 HA3 0.01 0.15 0.45 -0.51 4.01 4.11 1lkbA1 CYS 214 H 0.04 0.05 0.05 -0.55 8.50 8.08 1lkbA1 CYS 214 HA 0.07 0.08 0.57 -0.75 4.58 4.54 1lkbA1 CYS 214 HB2 0.04 -0.11 0.04 -0.04 2.97 2.90 1lkbA1 CYS 214 HB3 0.05 0.30 -0.05 -0.04 2.97 3.23 1lkbA1 ASN 215 H 0.03 0.06 -0.16 -0.55 8.53 7.91 1lkbA1 ASN 215 HA 0.03 0.13 0.41 -0.75 4.76 4.58 1lkbA1 ASN 215 HB2 0.02 -0.09 -0.68 -0.04 2.88 2.08 1lkbA1 ASN 215 HB3 0.03 0.01 -0.46 -0.04 2.79 2.33 1lkbA1 ASN 215 HD21 0.01 -0.05 0.05 -0.04 7.03 7.00 1lkbA1 ASN 215 HD22 0.01 0.28 -0.04 -0.04 7.74 7.96 1lkbA1 VAL 216 H 0.00 0.43 -0.09 -0.55 8.24 8.04 1lkbA1 VAL 216 HA -0.04 0.16 0.78 -0.75 4.13 4.27 1lkbA1 VAL 216 HB -0.07 0.05 -0.06 -0.04 2.12 2.00 1lkbA1 VAL 216 HG13 -0.12 0.04 -0.18 -0.04 0.97 0.67 1lkbA1 VAL 216 HG23 -0.03 -0.05 -0.51 -0.04 0.95 0.32 1lkbA1 THR 217 H -0.07 0.17 0.04 -0.55 8.28 7.87 1lkbA1 THR 217 HA -0.07 0.10 0.22 -0.75 4.39 3.89 1lkbA1 THR 217 HB -0.09 0.01 0.06 -0.04 4.32 4.25 1lkbA1 THR 217 HG23 -0.08 0.01 -0.04 -0.04 1.22 1.08 1lkbA1 ARG 218 H -0.15 0.51 0.30 -0.55 8.46 8.57 1lkbA1 ARG 218 HA -0.53 -0.04 0.34 -0.75 4.34 3.35 1lkbA1 ARG 218 HB2 -0.42 0.19 -0.00 -0.04 1.90 1.62 1lkbA1 ARG 218 HB3 -1.01 0.07 0.17 -0.04 1.80 0.99 1lkbA1 ARG 218 HG2 -0.71 -0.03 0.01 -0.04 1.67 0.89 1lkbA1 ARG 218 HG3 -0.30 -0.07 -0.16 -0.04 1.67 1.10 1lkbA1 ARG 218 HD2 -0.27 0.05 -0.06 -0.04 3.22 2.90 1lkbA1 ARG 218 HD3 -0.54 -0.05 -0.11 -0.04 3.22 2.48 1lkbA1 LYS 219 H -0.14 0.41 -0.37 -0.55 8.42 7.77 1lkbA1 LYS 219 HA -0.55 0.20 0.76 -0.75 4.32 3.98 1lkbA1 LYS 219 HB2 -0.18 -0.05 0.06 -0.04 1.87 1.66 1lkbA1 LYS 219 HB3 -0.36 -0.10 0.08 -0.04 1.79 1.37 1lkbA1 LYS 219 HG2 -0.42 0.12 -0.50 -0.04 1.46 0.62 1lkbA1 LYS 219 HG3 -0.40 -0.15 -0.10 -0.04 1.46 0.77 1lkbA1 LYS 219 HD2 -1.81 -0.17 -0.04 -0.04 1.69 -0.38 1lkbA1 LYS 219 HD3 -1.26 0.18 -0.05 -0.04 1.68 0.51 1lkbA1 LYS 219 HE2 -0.43 -0.18 -0.04 -0.04 2.99 2.30 1lkbA1 LYS 219 HE3 -0.58 -0.05 -0.00 -0.04 2.99 2.32 1lkbA1 PRO 220 HA 0.16 -0.15 0.36 -0.51 4.44 4.30 1lkbA1 PRO 220 HB2 0.21 0.03 -0.28 -0.04 2.28 2.19 1lkbA1 PRO 220 HB3 0.19 0.04 -0.68 -0.04 2.02 1.54 1lkbA1 PRO 220 HG2 0.51 0.02 -0.12 -0.04 2.03 2.40 1lkbA1 PRO 220 HG3 0.37 0.01 -0.15 -0.04 2.03 2.22 1lkbA1 PRO 220 HD2 0.26 0.25 -0.16 -0.04 3.68 3.98 1lkbA1 PRO 220 HD3 0.22 0.03 -0.27 -0.04 3.65 3.58 1lkbA1 THR 221 H 0.11 0.23 0.37 -0.55 8.28 8.44 1lkbA1 THR 221 HA -0.08 0.13 0.66 -0.75 4.39 4.34 1lkbA1 THR 221 HB 0.03 0.04 0.12 -0.04 4.32 4.47 1lkbA1 THR 221 HG23 -0.58 0.01 -0.08 -0.04 1.22 0.53 1lkbA1 VAL 222 H -0.65 0.55 0.39 -0.55 8.24 7.99 1lkbA1 VAL 222 HA -0.34 0.27 1.03 -0.75 4.13 4.34 1lkbA1 VAL 222 HB -2.22 -0.09 0.12 -0.04 2.12 -0.12 1lkbA1 VAL 222 HG13 -0.55 0.00 -0.11 -0.04 0.97 0.27 1lkbA1 VAL 222 HG23 -1.20 0.05 -0.16 -0.04 0.95 -0.41 1lkbA1 PHE 223 H 0.02 0.78 0.37 -0.55 8.34 8.97 1lkbA1 PHE 223 HA -0.14 0.08 1.05 -0.75 4.62 4.86 1lkbA1 PHE 223 HB2 -0.07 -0.01 -0.03 -0.04 3.15 2.99 1lkbA1 PHE 223 HB3 -0.06 -0.09 -0.16 -0.04 3.06 2.71 1lkbA1 PHE 223 HD2 -0.09 0.15 -0.38 -0.04 7.28 6.92 1lkbA1 PHE 223 HE2 -0.07 0.08 -0.21 -0.04 7.38 7.14 1lkbA1 PHE 223 HZ -0.05 -0.02 -0.16 -0.04 7.32 7.05 1lkbA1 THR 224 H 0.04 0.68 0.31 -0.55 8.28 8.77 1lkbA1 THR 224 HA 0.04 0.10 0.76 -0.75 4.39 4.54 1lkbA1 THR 224 HB -0.03 -0.03 0.16 -0.04 4.32 4.38 1lkbA1 THR 224 HG23 -0.12 -0.01 -0.18 -0.04 1.22 0.87 1lkbA1 ARG 225 H 0.12 0.75 0.36 -0.55 8.46 9.14 1lkbA1 ARG 225 HA 0.08 0.19 0.59 -0.75 4.34 4.44 1lkbA1 ARG 225 HB2 0.04 0.02 -0.40 -0.04 1.90 1.52 1lkbA1 ARG 225 HB3 0.04 0.02 -0.03 -0.04 1.80 1.78 1lkbA1 ARG 225 HG2 0.02 -0.30 -0.25 -0.04 1.67 1.11 1lkbA1 ARG 225 HG3 0.06 0.06 -0.03 -0.04 1.67 1.72 1lkbA1 ARG 225 HD2 0.02 0.19 -0.04 -0.04 3.22 3.35 1lkbA1 ARG 225 HD3 0.02 0.01 -0.06 -0.04 3.22 3.15 1lkbA1 VAL 226 H 0.07 0.65 0.19 -0.55 8.24 8.60 1lkbA1 VAL 226 HA 0.18 0.02 0.14 -0.75 4.13 3.72 1lkbA1 VAL 226 HB -0.01 0.06 0.12 -0.04 2.12 2.25 1lkbA1 VAL 226 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.87 1lkbA1 VAL 226 HG23 0.03 0.03 -0.33 -0.04 0.95 0.64 1lkbA1 SER 227 H 0.02 0.21 -0.19 -0.55 8.46 7.95 1lkbA1 SER 227 HA 0.00 0.09 0.26 -0.75 4.49 4.09 1lkbA1 SER 227 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.93 1lkbA1 SER 227 HB3 -0.04 0.03 0.03 -0.04 3.93 3.90 1lkbA1 ALA 228 H -0.00 0.59 -0.48 -0.55 8.40 7.96 1lkbA1 ALA 228 HA -0.16 0.08 0.77 -0.75 4.34 4.28 1lkbA1 ALA 228 HB3 -0.37 0.05 0.12 -0.04 1.41 1.17 1lkbA1 TYR 229 H 0.11 0.62 -0.09 -0.55 8.29 8.37 1lkbA1 TYR 229 HA 0.19 0.12 0.88 -0.75 4.56 4.99 1lkbA1 TYR 229 HB2 0.14 0.16 0.04 -0.04 3.06 3.36 1lkbA1 TYR 229 HB3 0.37 -0.09 0.11 -0.04 2.98 3.33 1lkbA1 TYR 229 HD2 0.04 0.08 -0.08 -0.04 7.15 7.16 1lkbA1 TYR 229 HE2 -0.15 0.03 0.01 -0.04 6.85 6.69 1lkbA1 ILE 230 H 0.07 0.21 -0.13 -0.55 8.25 7.86 1lkbA1 ILE 230 HA 0.08 0.10 0.38 -0.75 4.18 3.99 1lkbA1 ILE 230 HB 0.02 -0.05 0.12 -0.04 1.89 1.94 1lkbA1 ILE 230 HG12 0.02 -0.02 0.04 -0.04 1.49 1.49 1lkbA1 ILE 230 HG13 0.00 0.05 -0.02 -0.04 1.21 1.20 1lkbA1 ILE 230 HG23 0.00 0.00 -0.07 -0.04 0.93 0.82 1lkbA1 ILE 230 HD13 0.03 0.00 -0.12 -0.04 0.88 0.76 1lkbA1 SER 231 H 0.07 0.14 -0.14 -0.55 8.46 7.98 1lkbA1 SER 231 HA 0.01 0.10 0.45 -0.75 4.49 4.30 1lkbA1 SER 231 HB2 0.08 0.00 0.05 -0.04 3.95 4.04 1lkbA1 SER 231 HB3 0.05 0.05 -0.03 -0.04 3.93 3.95 1lkbA1 TRP 232 H 0.32 0.08 -0.26 -0.55 7.97 7.57 1lkbA1 TRP 232 HA -0.01 0.05 0.40 -0.75 4.62 4.31 1lkbA1 TRP 232 HB2 0.19 -0.00 0.10 -0.04 3.23 3.48 1lkbA1 TRP 232 HB3 0.24 0.10 0.14 -0.04 3.23 3.67 1lkbA1 TRP 232 HD1 -0.14 0.00 0.03 -0.04 7.22 7.07 1lkbA1 TRP 232 HE1 -0.29 0.06 -0.01 -0.04 10.20 9.92 1lkbA1 TRP 232 HE3 0.10 0.04 -0.10 -0.04 7.59 7.59 1lkbA1 TRP 232 HZ2 -0.07 0.11 -0.44 -0.04 7.44 7.00 1lkbA1 TRP 232 HZ3 -0.04 -0.01 -0.21 -0.04 7.13 6.83 1lkbA1 TRP 232 HH2 -0.02 0.02 -0.16 -0.04 7.19 6.99 1lkbA1 ILE 233 H 0.23 0.67 -0.09 -0.55 8.25 8.51 1lkbA1 ILE 233 HA -0.62 0.00 0.31 -0.75 4.18 3.11 1lkbA1 ILE 233 HB -0.01 0.10 0.13 -0.04 1.89 2.07 1lkbA1 ILE 233 HG12 0.10 -0.04 -0.04 -0.04 1.49 1.47 1lkbA1 ILE 233 HG13 0.44 0.04 0.04 -0.04 1.21 1.68 1lkbA1 ILE 233 HG23 -0.18 -0.01 -0.18 -0.04 0.93 0.52 1lkbA1 ILE 233 HD13 0.15 -0.02 -0.11 -0.04 0.88 0.86 1lkbA1 ASN 234 H -0.11 0.61 -0.06 -0.55 8.53 8.43 1lkbA1 ASN 234 HA -0.22 -0.00 0.47 -0.75 4.76 4.26 1lkbA1 ASN 234 HB2 -0.08 0.06 0.17 -0.04 2.88 3.00 1lkbA1 ASN 234 HB3 -0.10 -0.03 0.02 -0.04 2.79 2.64 1lkbA1 ASN 234 HD21 -0.04 -0.03 -0.02 -0.04 7.03 6.90 1lkbA1 ASN 234 HD22 -0.04 -0.04 -0.03 -0.04 7.74 7.59 1lkbA1 ASN 235 H -0.19 0.64 -0.18 -0.55 8.53 8.25 1lkbA1 ASN 235 HA -0.15 0.00 0.36 -0.75 4.76 4.21 1lkbA1 ASN 235 HB2 -0.21 0.09 0.14 -0.04 2.88 2.86 1lkbA1 ASN 235 HB3 -0.14 -0.04 -0.04 -0.04 2.79 2.53 1lkbA1 ASN 235 HD21 0.00 -0.07 -0.07 -0.04 7.03 6.85 1lkbA1 ASN 235 HD22 0.01 -0.03 -0.09 -0.04 7.74 7.59 1lkbA1 VAL 236 H -0.61 0.60 -0.07 -0.55 8.24 7.60 1lkbA1 VAL 236 HA -0.35 0.04 0.44 -0.75 4.13 3.50 1lkbA1 VAL 236 HB -0.95 0.07 0.11 -0.04 2.12 1.31 1lkbA1 VAL 236 HG13 -0.53 -0.01 -0.19 -0.04 0.97 0.20 1lkbA1 VAL 236 HG23 -1.09 0.02 -0.02 -0.04 0.95 -0.18 1lkbA1 ILE 237 H -0.60 0.56 -0.11 -0.55 8.25 7.54 1lkbA1 ILE 237 HA -0.92 0.03 0.39 -0.75 4.18 2.92 1lkbA1 ILE 237 HB -0.48 0.09 0.13 -0.04 1.89 1.60 1lkbA1 ILE 237 HG12 -2.42 -0.04 -0.05 -0.04 1.49 -1.06 1lkbA1 ILE 237 HG13 -1.11 0.04 0.00 -0.04 1.21 0.11 1lkbA1 ILE 237 HG23 -0.35 -0.01 -0.09 -0.04 0.93 0.43 1lkbA1 ILE 237 HD13 -0.46 -0.03 -0.11 -0.04 0.88 0.24 1lkbA1 ALA 238 H -0.24 0.60 -0.14 -0.55 8.40 8.07 1lkbA1 ALA 238 HA -0.08 -0.00 0.39 -0.75 4.34 3.89 1lkbA1 ALA 238 HB3 -0.10 -0.01 0.08 -0.04 1.41 1.34 1lkbA1 SER 239 H -0.14 0.42 -0.31 -0.55 8.46 7.89 1lkbA1 SER 239 HA -0.03 0.11 0.80 -0.75 4.49 4.62 1lkbA1 SER 239 HB2 -0.03 -0.08 0.14 -0.04 3.95 3.94 1lkbA1 SER 239 HB3 -0.06 -0.05 0.05 -0.04 3.93 3.83 1lkbA1 ASN 240 H 0.01 0.39 -0.43 -0.55 8.53 7.95 1lkbA1 ASN 240 HA 0.11 0.17 0.70 -0.75 4.76 4.99 1lkbA1 ASN 240 HB2 0.34 0.12 0.01 -0.04 2.88 3.31 1lkbA1 ASN 240 HB3 0.42 -0.08 0.01 -0.04 2.79 3.10 1lkbA1 ASN 240 HD21 -0.00 -0.09 -0.10 -0.04 7.03 6.79 1lkbA1 ASN 240 HD22 -0.08 0.50 -0.02 -0.04 7.74 8.10