============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. HIS 4 0.900 -29.358 0.883 38.516 -99.200 -91.000 PHE 9 1.000 -25.504 -3.250 27.432 -99.200 -91.000 HIS 18 0.900 -36.210 -2.944 42.522 -99.200 -91.000 TYR 22 0.840 -35.233 1.122 35.875 -99.200 -91.000 TYR 29 0.840 -33.565 0.137 12.093 -99.200 -91.000 HIS 36 0.900 -38.650 -6.339 13.324 -99.200 -91.000 TYR 41 0.840 -44.960 -0.333 21.747 -99.200 -91.000 HIS 45 0.900 -46.266 -2.720 24.627 -99.200 -91.000 HIS 69 0.900 -30.196 4.103 10.619 -99.200 -91.000 PHE 76 1.000 -33.362 12.263 21.455 -99.200 -91.000 TRP 79 1.040 -40.098 11.026 20.228 -99.200 -91.000 TRP6 79 1.020 -38.518 9.666 21.355 -99.200 -91.000 TYR 92 0.840 -38.043 -3.273 25.103 -99.200 -91.000 TRP 104 1.040 -26.583 4.687 27.685 -99.200 -91.000 TRP6 104 1.020 -24.430 4.829 26.725 -99.200 -91.000 TRP 105 1.040 -23.323 8.402 22.221 -99.200 -91.000 TRP6 105 1.020 -23.890 10.419 21.131 -99.200 -91.000 TYR 114 0.840 -28.876 3.407 34.335 -99.200 -91.000 PHE 120 1.000 -40.600 -8.443 23.217 -99.200 -91.000 HIS 143 0.900 -36.899 22.807 33.834 -99.200 -91.000 TRP 144 1.040 -33.619 19.305 28.046 -99.200 -91.000 TRP6 144 1.020 -34.268 17.052 27.760 -99.200 -91.000 PHE 146 1.000 -31.798 15.335 32.141 -99.200 -91.000 PHE 150 1.000 -28.266 14.705 20.040 -99.200 -91.000 HIS 152 0.900 -16.154 12.406 24.233 -99.200 -91.000 HIS 153 0.900 -22.032 14.803 17.640 -99.200 -91.000 TYR 154 0.840 -13.806 14.399 17.514 -99.200 -91.000 PHE 174 1.000 -11.758 -3.214 9.440 -99.200 -91.000 TYR 181 0.840 -19.308 -9.206 0.917 -99.200 -91.000 HIS 188 0.900 -10.742 -1.079 6.751 -99.200 -91.000 TYR 197 0.840 -23.352 -5.703 16.045 -99.200 -91.000 HIS 200 0.900 -17.990 -6.383 22.279 -99.200 -91.000 HIS 218 0.900 -10.072 -12.009 28.138 -99.200 -91.000 PHE 230 1.000 -8.594 4.121 21.297 -99.200 -91.000 PHE 232 1.000 -15.047 2.662 20.596 -99.200 -91.000 HIS 247 0.900 -20.405 5.514 30.418 -99.200 -91.000 HIS 248 0.900 -22.100 -2.358 32.401 -99.200 -91.000 HIS 253 0.900 -19.547 8.300 26.737 -99.200 -91.000 TYR 255 0.840 -14.164 12.989 21.113 -99.200 -91.000 TYR 257 0.840 -17.998 9.833 11.055 -99.200 -91.000 TRP 261 1.040 -17.887 2.339 4.593 -99.200 -91.000 TRP6 261 1.020 -15.797 3.326 4.113 -99.200 -91.000 TYR 264 0.840 -14.053 8.537 5.779 -99.200 -91.000 PHE 268 1.000 -14.314 12.619 3.137 -99.200 -91.000 TYR 279 0.840 -8.001 -4.618 -2.597 -99.200 -91.000 HIS 318 0.900 -13.584 -10.526 -6.345 -99.200 -91.000 HIS 320 0.900 -21.931 -14.047 -2.986 -99.200 -91.000 TYR 328 0.840 -17.225 2.401 -12.265 -99.200 -91.000 PHE 329 1.000 -13.036 -5.112 -15.050 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1okgA1 ALA 7 HA -0.00 -0.07 0.19 -0.75 4.34 3.71 1okgA1 ALA 7 HB3 0.01 -0.02 0.02 -0.04 1.41 1.38 1okgA1 PRO 8 HA 0.08 0.02 0.25 -0.51 4.44 4.28 1okgA1 PRO 8 HB2 0.17 -0.05 -0.24 -0.04 2.28 2.12 1okgA1 PRO 8 HB3 0.08 0.06 0.02 -0.04 2.02 2.14 1okgA1 PRO 8 HG2 0.06 -0.03 0.02 -0.04 2.03 2.05 1okgA1 PRO 8 HG3 0.05 0.00 0.05 -0.04 2.03 2.09 1okgA1 PRO 8 HD2 0.02 0.18 0.12 -0.04 3.68 3.95 1okgA1 PRO 8 HD3 0.02 0.07 0.14 -0.04 3.65 3.85 1okgA1 LYS 9 H 0.16 0.10 0.11 -0.55 8.42 8.23 1okgA1 LYS 9 HA -0.13 0.11 0.41 -0.75 4.32 3.95 1okgA1 LYS 9 HB2 -0.04 0.06 0.12 -0.04 1.87 1.97 1okgA1 LYS 9 HB3 -0.09 -0.05 0.05 -0.04 1.79 1.66 1okgA1 LYS 9 HG2 -0.94 -0.04 -0.16 -0.04 1.46 0.29 1okgA1 LYS 9 HG3 -0.31 -0.01 0.06 -0.04 1.46 1.15 1okgA1 LYS 9 HD2 -0.25 0.08 0.03 -0.04 1.69 1.51 1okgA1 LYS 9 HD3 -0.19 -0.01 -0.06 -0.04 1.68 1.37 1okgA1 LYS 9 HE2 -0.55 0.06 -0.03 -0.04 2.99 2.42 1okgA1 LYS 9 HE3 -0.19 -0.05 -0.05 -0.04 2.99 2.67 1okgA1 HIS 10 H 0.25 0.09 -0.21 -0.55 8.41 7.99 1okgA1 HIS 10 HA 0.01 0.22 0.82 -0.75 4.63 4.92 1okgA1 HIS 10 HB2 -0.12 -0.01 0.09 -0.04 3.26 3.18 1okgA1 HIS 10 HB3 -0.03 0.00 0.03 -0.04 3.20 3.16 1okgA1 HIS 10 HD2 -1.31 0.02 -0.15 -0.04 6.97 5.48 1okgA1 HIS 10 HE1 0.01 0.01 -0.07 -0.04 7.75 7.66 1okgA1 PRO 11 HA 0.13 0.01 0.40 -0.51 4.44 4.47 1okgA1 PRO 11 HB2 0.05 -0.03 0.07 -0.04 2.28 2.32 1okgA1 PRO 11 HB3 0.05 0.02 0.08 -0.04 2.02 2.12 1okgA1 PRO 11 HG2 0.03 -0.02 0.04 -0.04 2.03 2.03 1okgA1 PRO 11 HG3 0.04 0.16 0.01 -0.04 2.03 2.20 1okgA1 PRO 11 HD2 0.05 0.03 0.11 -0.04 3.68 3.83 1okgA1 PRO 11 HD3 0.02 0.39 -0.38 -0.04 3.65 3.63 1okgA1 GLY 12 H 0.15 0.14 0.19 -0.55 8.43 8.37 1okgA1 GLY 12 HA2 0.13 0.01 0.37 -0.51 4.01 4.01 1okgA1 GLY 12 HA3 0.06 0.04 0.35 -0.51 4.01 3.95 1okgA1 LYS 13 H 0.24 0.43 -0.50 -0.55 8.42 8.03 1okgA1 LYS 13 HA 0.07 0.09 0.84 -0.75 4.32 4.57 1okgA1 LYS 13 HB2 0.27 0.08 0.02 -0.04 1.87 2.20 1okgA1 LYS 13 HB3 0.26 0.01 0.06 -0.04 1.79 2.08 1okgA1 LYS 13 HG2 -0.04 -0.01 -0.03 -0.04 1.46 1.34 1okgA1 LYS 13 HG3 0.09 0.12 -0.09 -0.04 1.46 1.54 1okgA1 LYS 13 HD2 -0.05 -0.00 0.00 -0.04 1.69 1.60 1okgA1 LYS 13 HD3 0.12 -0.02 0.06 -0.04 1.68 1.81 1okgA1 LYS 13 HE2 0.03 -0.05 0.00 -0.04 2.99 2.93 1okgA1 LYS 13 HE3 0.06 0.07 -0.01 -0.04 2.99 3.06 1okgA1 VAL 14 H 0.64 -0.09 0.28 -0.55 8.24 8.53 1okgA1 VAL 14 HA -0.00 0.29 0.42 -0.75 4.13 4.08 1okgA1 VAL 14 HB -0.91 0.14 0.17 -0.04 2.12 1.47 1okgA1 VAL 14 HG13 -0.28 0.02 -0.06 -0.04 0.97 0.61 1okgA1 VAL 14 HG23 -1.46 -0.06 -0.14 -0.04 0.95 -0.75 1okgA1 PHE 15 H 0.05 0.00 0.24 -0.55 8.34 8.08 1okgA1 PHE 15 HA -0.15 0.31 0.90 -0.75 4.62 4.93 1okgA1 PHE 15 HB2 -0.76 0.00 0.13 -0.04 3.15 2.49 1okgA1 PHE 15 HB3 -0.25 -0.08 0.02 -0.04 3.06 2.70 1okgA1 PHE 15 HD2 -0.30 -0.01 -0.18 -0.04 7.28 6.74 1okgA1 PHE 15 HE2 -0.16 0.03 -0.17 -0.04 7.38 7.03 1okgA1 PHE 15 HZ -0.12 -0.02 -0.03 -0.04 7.32 7.11 1okgA1 LEU 16 H 0.07 0.42 0.40 -0.55 8.37 8.72 1okgA1 LEU 16 HA -0.03 0.08 0.66 -0.75 4.35 4.32 1okgA1 LEU 16 HB2 -0.12 -0.01 -0.09 -0.04 1.64 1.37 1okgA1 LEU 16 HB3 -0.15 0.03 -0.06 -0.04 1.64 1.41 1okgA1 LEU 16 HG -0.16 0.00 -0.54 -0.04 1.64 0.91 1okgA1 LEU 16 HD13 -0.45 0.01 -0.20 -0.04 0.93 0.25 1okgA1 LEU 16 HD23 -0.54 0.05 -0.02 -0.04 0.89 0.34 1okgA1 ASP 17 H -0.02 0.14 0.14 -0.55 8.40 8.11 1okgA1 ASP 17 HA -0.01 0.20 0.72 -0.75 4.63 4.79 1okgA1 ASP 17 HB2 -0.02 -0.08 0.10 -0.04 2.71 2.67 1okgA1 ASP 17 HB3 -0.02 0.03 0.16 -0.04 2.70 2.83 1okgA1 PRO 18 HA -0.05 0.11 0.49 -0.51 4.44 4.48 1okgA1 PRO 18 HB2 -0.05 -0.03 0.12 -0.04 2.28 2.28 1okgA1 PRO 18 HB3 -0.06 0.08 0.09 -0.04 2.02 2.09 1okgA1 PRO 18 HG2 -0.05 0.22 0.15 -0.04 2.03 2.31 1okgA1 PRO 18 HG3 -0.06 0.05 0.05 -0.04 2.03 2.03 1okgA1 PRO 18 HD2 -0.03 0.02 0.28 -0.04 3.68 3.91 1okgA1 PRO 18 HD3 -0.02 0.30 0.27 -0.04 3.65 4.16 1okgA1 SER 19 H -0.03 0.15 -0.12 -0.55 8.46 7.91 1okgA1 SER 19 HA -0.03 0.08 0.32 -0.75 4.49 4.11 1okgA1 SER 19 HB2 -0.02 0.04 0.08 -0.04 3.95 4.01 1okgA1 SER 19 HB3 -0.02 -0.01 0.10 -0.04 3.93 3.96 1okgA1 GLU 20 H -0.02 0.23 -0.51 -0.55 8.60 7.75 1okgA1 GLU 20 HA 0.03 0.09 0.54 -0.75 4.29 4.20 1okgA1 GLU 20 HB2 -0.04 0.07 0.08 -0.04 2.09 2.17 1okgA1 GLU 20 HB3 -0.01 0.07 0.00 -0.04 1.99 2.01 1okgA1 GLU 20 HG2 0.02 0.06 0.04 -0.04 2.34 2.41 1okgA1 GLU 20 HG3 0.00 -0.10 -0.02 -0.04 2.34 2.18 1okgA1 VAL 21 H -0.01 0.58 -0.14 -0.55 8.24 8.11 1okgA1 VAL 21 HA 0.21 0.25 0.91 -0.75 4.13 4.74 1okgA1 VAL 21 HB -0.03 0.03 -0.08 -0.04 2.12 1.99 1okgA1 VAL 21 HG13 -0.16 0.02 -0.26 -0.04 0.97 0.52 1okgA1 VAL 21 HG23 -0.07 -0.01 -0.13 -0.04 0.95 0.69 1okgA1 ALA 22 H -0.03 0.40 0.03 -0.55 8.40 8.26 1okgA1 ALA 22 HA -0.02 0.03 0.17 -0.75 4.34 3.77 1okgA1 ALA 22 HB3 -0.04 0.01 -0.02 -0.04 1.41 1.31 1okgA1 ASP 23 H -0.17 0.15 -0.30 -0.55 8.40 7.53 1okgA1 ASP 23 HA -0.05 0.16 0.82 -0.75 4.63 4.81 1okgA1 ASP 23 HB2 -0.34 0.04 0.01 -0.04 2.71 2.38 1okgA1 ASP 23 HB3 -0.11 -0.01 0.16 -0.04 2.70 2.70 1okgA1 HIS 24 H 0.04 0.61 -0.33 -0.55 8.41 8.19 1okgA1 HIS 24 HA 0.06 0.14 0.80 -0.75 4.63 4.87 1okgA1 HIS 24 HB2 0.19 0.08 0.07 -0.04 3.26 3.56 1okgA1 HIS 24 HB3 0.09 0.01 0.17 -0.04 3.20 3.41 1okgA1 HIS 24 HD2 0.03 0.10 -0.02 -0.04 6.97 7.04 1okgA1 HIS 24 HE1 0.04 -0.02 -0.04 -0.04 7.75 7.68 1okgA1 LEU 25 H 0.13 0.12 -0.16 -0.55 8.37 7.91 1okgA1 LEU 25 HA 0.28 0.10 0.27 -0.75 4.35 4.25 1okgA1 LEU 25 HB2 0.09 -0.02 0.11 -0.04 1.64 1.78 1okgA1 LEU 25 HB3 0.11 0.06 -0.05 -0.04 1.64 1.72 1okgA1 LEU 25 HG 0.10 0.03 -0.02 -0.04 1.64 1.71 1okgA1 LEU 25 HD13 0.04 0.06 -0.09 -0.04 0.93 0.90 1okgA1 LEU 25 HD23 0.05 0.00 0.03 -0.04 0.89 0.93 1okgA1 ALA 26 H 0.11 0.03 -0.10 -0.55 8.40 7.89 1okgA1 ALA 26 HA 0.09 0.13 0.37 -0.75 4.34 4.18 1okgA1 ALA 26 HB3 0.05 -0.01 0.04 -0.04 1.41 1.44 1okgA1 GLU 27 H 0.07 0.16 -0.66 -0.55 8.60 7.62 1okgA1 GLU 27 HA -0.09 0.03 0.40 -0.75 4.29 3.88 1okgA1 GLU 27 HB2 -0.17 0.33 0.09 -0.04 2.09 2.31 1okgA1 GLU 27 HB3 -0.46 -0.02 0.07 -0.04 1.99 1.54 1okgA1 GLU 27 HG2 -0.16 -0.00 0.05 -0.04 2.34 2.19 1okgA1 GLU 27 HG3 -0.07 -0.09 -0.04 -0.04 2.34 2.11 1okgA1 TYR 28 H 0.18 0.49 -0.31 -0.55 8.29 8.10 1okgA1 TYR 28 HA 0.09 0.26 0.94 -0.75 4.56 5.09 1okgA1 TYR 28 HB2 0.10 -0.01 -0.07 -0.04 3.06 3.04 1okgA1 TYR 28 HB3 0.12 0.00 -0.17 -0.04 2.98 2.89 1okgA1 TYR 28 HD2 0.14 0.10 -0.20 -0.04 7.15 7.15 1okgA1 TYR 28 HE2 0.12 -0.04 -0.15 -0.04 6.85 6.74 1okgA1 ARG 29 H 0.18 0.58 0.10 -0.55 8.46 8.77 1okgA1 ARG 29 HA 0.11 0.15 0.84 -0.75 4.34 4.68 1okgA1 ARG 29 HB2 0.06 0.05 0.11 -0.04 1.90 2.08 1okgA1 ARG 29 HB3 0.09 -0.03 0.03 -0.04 1.80 1.85 1okgA1 ARG 29 HG2 0.01 0.01 -0.07 -0.04 1.67 1.58 1okgA1 ARG 29 HG3 0.05 -0.11 -0.38 -0.04 1.67 1.19 1okgA1 ARG 29 HD2 -0.04 0.11 0.10 -0.04 3.22 3.35 1okgA1 ARG 29 HD3 0.03 -0.06 0.13 -0.04 3.22 3.27 1okgA1 ILE 30 H 0.13 0.29 0.09 -0.55 8.25 8.21 1okgA1 ILE 30 HA 0.16 0.19 0.68 -0.75 4.18 4.45 1okgA1 ILE 30 HB 0.18 0.04 -0.07 -0.04 1.89 2.00 1okgA1 ILE 30 HG12 0.15 -0.06 -0.16 -0.04 1.49 1.38 1okgA1 ILE 30 HG13 0.20 0.06 -0.33 -0.04 1.21 1.10 1okgA1 ILE 30 HG23 0.31 -0.03 -0.19 -0.04 0.93 0.99 1okgA1 ILE 30 HD13 0.16 0.00 -0.11 -0.04 0.88 0.89 1okgA1 VAL 31 H 0.11 0.66 0.35 -0.55 8.24 8.81 1okgA1 VAL 31 HA 0.02 0.40 1.05 -0.75 4.13 4.84 1okgA1 VAL 31 HB 0.08 -0.10 -0.01 -0.04 2.12 2.06 1okgA1 VAL 31 HG13 0.14 -0.02 -0.30 -0.04 0.97 0.75 1okgA1 VAL 31 HG23 0.07 0.06 -0.35 -0.04 0.95 0.68 1okgA1 ASP 32 H -0.13 0.82 0.42 -0.55 8.40 8.96 1okgA1 ASP 32 HA -1.15 0.01 0.70 -0.75 4.63 3.43 1okgA1 ASP 32 HB2 0.03 0.11 0.06 -0.04 2.71 2.87 1okgA1 ASP 32 HB3 -0.18 0.02 0.24 -0.04 2.70 2.74 1okgA1 CYS 33 H -0.29 0.85 0.46 -0.55 8.50 8.96 1okgA1 CYS 33 HA -0.06 0.35 0.81 -0.75 4.58 4.93 1okgA1 CYS 33 HB2 -0.02 -0.19 -0.21 -0.04 2.97 2.51 1okgA1 CYS 33 HB3 -0.02 0.01 -0.08 -0.04 2.97 2.83 1okgA1 ARG 34 H -0.05 0.14 -0.23 -0.55 8.46 7.77 1okgA1 ARG 34 HA 0.12 -0.21 0.47 -0.75 4.34 3.96 1okgA1 ARG 34 HB2 0.02 0.15 0.12 -0.04 1.90 2.15 1okgA1 ARG 34 HB3 0.09 -0.04 -0.02 -0.04 1.80 1.78 1okgA1 ARG 34 HG2 0.17 -0.19 0.05 -0.04 1.67 1.65 1okgA1 ARG 34 HG3 0.16 -0.02 -0.03 -0.04 1.67 1.73 1okgA1 ARG 34 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.10 1okgA1 ARG 34 HD3 0.08 -0.05 -0.06 -0.04 3.22 3.15 1okgA1 TYR 35 H 0.19 0.14 0.25 -0.55 8.29 8.33 1okgA1 TYR 35 HA 0.10 0.15 0.60 -0.75 4.56 4.64 1okgA1 TYR 35 HB2 -0.02 0.11 -0.13 -0.04 3.06 2.98 1okgA1 TYR 35 HB3 -0.03 0.01 -0.01 -0.04 2.98 2.91 1okgA1 TYR 35 HD2 -0.03 -0.03 -0.09 -0.04 7.15 6.96 1okgA1 TYR 35 HE2 0.04 -0.02 -0.11 -0.04 6.85 6.72 1okgA1 SER 36 H -0.57 0.36 0.12 -0.55 8.46 7.83 1okgA1 SER 36 HA -0.38 0.14 0.78 -0.75 4.49 4.29 1okgA1 SER 36 HB2 -0.82 0.07 0.03 -0.04 3.95 3.18 1okgA1 SER 36 HB3 -0.40 0.13 0.13 -0.04 3.93 3.75 1okgA1 LEU 37 H -0.24 0.15 0.12 -0.55 8.37 7.85 1okgA1 LEU 37 HA -0.16 0.17 0.42 -0.75 4.35 4.02 1okgA1 LEU 37 HB2 -0.03 -0.05 0.08 -0.04 1.64 1.61 1okgA1 LEU 37 HB3 0.04 0.09 0.06 -0.04 1.64 1.79 1okgA1 LEU 37 HG 0.08 -0.05 0.01 -0.04 1.64 1.63 1okgA1 LEU 37 HD13 0.09 -0.01 0.03 -0.04 0.93 1.00 1okgA1 LEU 37 HD23 0.32 0.02 -0.02 -0.04 0.89 1.17 1okgA1 LYS 38 H -0.17 -0.18 -0.23 -0.55 8.42 7.28 1okgA1 LYS 38 HA -0.04 0.31 0.86 -0.75 4.32 4.70 1okgA1 LYS 38 HB2 -0.07 -0.11 0.06 -0.04 1.87 1.71 1okgA1 LYS 38 HB3 -0.04 0.06 -0.04 -0.04 1.79 1.72 1okgA1 LYS 38 HG2 -0.02 0.14 -0.07 -0.04 1.46 1.47 1okgA1 LYS 38 HG3 -0.03 -0.11 -0.18 -0.04 1.46 1.10 1okgA1 LYS 38 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1okgA1 LYS 38 HD3 -0.01 0.09 -0.02 -0.04 1.68 1.70 1okgA1 LYS 38 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1okgA1 LYS 38 HE3 -0.02 -0.08 -0.01 -0.04 2.99 2.84 1okgA1 ILE 39 H -0.16 -0.13 -0.02 -0.55 8.25 7.39 1okgA1 ILE 39 HA -0.03 0.12 0.48 -0.75 4.18 3.99 1okgA1 ILE 39 HB -0.15 -0.12 0.13 -0.04 1.89 1.71 1okgA1 ILE 39 HG12 -0.04 0.10 0.01 -0.04 1.49 1.52 1okgA1 ILE 39 HG13 -0.12 -0.12 0.04 -0.04 1.21 0.97 1okgA1 ILE 39 HG23 0.11 0.05 -0.09 -0.04 0.93 0.96 1okgA1 ILE 39 HD13 -0.23 -0.00 0.03 -0.04 0.88 0.64 1okgA1 LYS 40 H 0.00 0.19 0.22 -0.55 8.42 8.28 1okgA1 LYS 40 HA 0.02 0.07 0.47 -0.75 4.32 4.12 1okgA1 LYS 40 HB2 0.01 0.09 0.14 -0.04 1.87 2.07 1okgA1 LYS 40 HB3 0.02 -0.03 0.17 -0.04 1.79 1.91 1okgA1 LYS 40 HG2 0.02 -0.02 -0.12 -0.04 1.46 1.30 1okgA1 LYS 40 HG3 0.02 0.00 -0.12 -0.04 1.46 1.33 1okgA1 LYS 40 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 1okgA1 LYS 40 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1okgA1 LYS 40 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 1okgA1 LYS 40 HE3 0.02 -0.02 0.04 -0.04 2.99 2.99 1okgA1 ASP 41 H 0.04 0.19 0.21 -0.55 8.40 8.30 1okgA1 ASP 41 HA 0.05 0.07 0.37 -0.75 4.63 4.36 1okgA1 ASP 41 HB2 0.03 0.11 -0.29 -0.04 2.71 2.52 1okgA1 ASP 41 HB3 0.03 -0.02 0.12 -0.04 2.70 2.78 1okgA1 HIS 42 H 0.11 0.33 -0.75 -0.55 8.41 7.56 1okgA1 HIS 42 HA -0.00 -0.00 0.42 -0.75 4.63 4.29 1okgA1 HIS 42 HB2 -0.05 0.13 -0.00 -0.04 3.26 3.30 1okgA1 HIS 42 HB3 -0.08 -0.07 -0.02 -0.04 3.20 2.99 1okgA1 HIS 42 HD2 -0.03 -0.05 -0.43 -0.04 6.97 6.41 1okgA1 HIS 42 HE1 0.00 0.07 0.00 -0.04 7.75 7.78 1okgA1 GLY 43 H -0.64 0.08 0.09 -0.55 8.43 7.42 1okgA1 GLY 43 HA2 -0.12 -0.05 0.33 -0.51 4.01 3.67 1okgA1 GLY 43 HA3 0.02 0.40 0.37 -0.51 4.01 4.29 1okgA1 SER 44 H 0.01 0.53 -0.58 -0.55 8.46 7.87 1okgA1 SER 44 HA 0.05 0.22 0.74 -0.75 4.49 4.74 1okgA1 SER 44 HB2 0.03 0.03 0.07 -0.04 3.95 4.04 1okgA1 SER 44 HB3 0.03 -0.02 0.07 -0.04 3.93 3.96 1okgA1 ILE 45 H -0.02 0.44 0.04 -0.55 8.25 8.16 1okgA1 ILE 45 HA 0.01 0.15 0.53 -0.75 4.18 4.12 1okgA1 ILE 45 HB -0.02 0.10 -0.00 -0.04 1.89 1.92 1okgA1 ILE 45 HG12 0.01 -0.01 -0.06 -0.04 1.49 1.40 1okgA1 ILE 45 HG13 0.01 -0.01 0.00 -0.04 1.21 1.17 1okgA1 ILE 45 HG23 -0.04 -0.03 -0.18 -0.04 0.93 0.64 1okgA1 ILE 45 HD13 0.02 0.02 -0.09 -0.04 0.88 0.78 1okgA1 GLN 46 H -0.16 -0.16 -0.26 -0.55 8.47 7.35 1okgA1 GLN 46 HA -0.11 0.12 0.50 -0.75 4.36 4.11 1okgA1 GLN 46 HB2 -0.26 -0.00 0.05 -0.04 2.15 1.90 1okgA1 GLN 46 HB3 -0.25 0.08 0.06 -0.04 2.02 1.87 1okgA1 GLN 46 HG2 -0.57 -0.17 0.06 -0.04 2.40 1.68 1okgA1 GLN 46 HG3 -0.93 -0.02 0.04 -0.04 2.39 1.44 1okgA1 GLN 46 HE21 0.01 0.06 -0.04 -0.04 6.97 6.96 1okgA1 GLN 46 HE22 -0.11 -0.05 -0.05 -0.04 7.69 7.44 1okgA1 TYR 47 H 0.07 0.36 -0.37 -0.55 8.29 7.80 1okgA1 TYR 47 HA 0.05 0.15 0.61 -0.75 4.56 4.62 1okgA1 TYR 47 HB2 -0.03 -0.13 0.13 -0.04 3.06 2.98 1okgA1 TYR 47 HB3 -0.02 0.13 0.28 -0.04 2.98 3.33 1okgA1 TYR 47 HD2 0.01 -0.08 -0.04 -0.04 7.15 7.00 1okgA1 TYR 47 HE2 -0.21 0.03 -0.17 -0.04 6.85 6.45 1okgA1 ALA 48 H -0.05 0.17 -0.32 -0.55 8.40 7.66 1okgA1 ALA 48 HA 0.00 0.04 0.28 -0.75 4.34 3.92 1okgA1 ALA 48 HB3 0.05 0.10 -0.07 -0.04 1.41 1.45 1okgA1 LYS 49 H -0.03 0.34 -0.05 -0.55 8.42 8.13 1okgA1 LYS 49 HA -0.02 0.01 0.57 -0.75 4.32 4.12 1okgA1 LYS 49 HB2 -0.02 0.00 0.16 -0.04 1.87 1.97 1okgA1 LYS 49 HB3 -0.05 0.09 0.26 -0.04 1.79 2.06 1okgA1 LYS 49 HG2 0.01 0.04 -0.16 -0.04 1.46 1.31 1okgA1 LYS 49 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 1okgA1 LYS 49 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 1okgA1 LYS 49 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1okgA1 LYS 49 HE2 0.02 0.01 -0.01 -0.04 2.99 2.98 1okgA1 LYS 49 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 1okgA1 GLU 50 H -0.08 0.43 0.12 -0.55 8.60 8.52 1okgA1 GLU 50 HA -0.13 0.35 0.51 -0.75 4.29 4.26 1okgA1 GLU 50 HB2 0.04 0.09 -0.13 -0.04 2.09 2.05 1okgA1 GLU 50 HB3 0.20 -0.15 -0.06 -0.04 1.99 1.94 1okgA1 GLU 50 HG2 0.31 -0.01 -0.22 -0.04 2.34 2.38 1okgA1 GLU 50 HG3 0.02 0.14 0.03 -0.04 2.34 2.50 1okgA1 HIS 51 H -0.31 0.86 0.27 -0.55 8.41 8.69 1okgA1 HIS 51 HA 0.31 -0.07 0.42 -0.75 4.63 4.54 1okgA1 HIS 51 HB2 0.23 -0.08 0.09 -0.04 3.26 3.46 1okgA1 HIS 51 HB3 -0.23 -0.06 -0.05 -0.04 3.20 2.81 1okgA1 HIS 51 HD2 -1.09 -0.19 -0.40 -0.04 6.97 5.24 1okgA1 HIS 51 HE1 -0.04 -0.15 -0.12 -0.04 7.75 7.39 1okgA1 VAL 52 H 0.48 -0.02 0.07 -0.55 8.24 8.22 1okgA1 VAL 52 HA 0.10 0.18 0.46 -0.75 4.13 4.12 1okgA1 VAL 52 HB 0.28 -0.04 -0.00 -0.04 2.12 2.33 1okgA1 VAL 52 HG13 0.07 0.06 -0.10 -0.04 0.97 0.96 1okgA1 VAL 52 HG23 -0.25 -0.04 -0.03 -0.04 0.95 0.59 1okgA1 LYS 53 H 0.09 0.57 0.26 -0.55 8.42 8.79 1okgA1 LYS 53 HA 0.16 0.06 0.29 -0.75 4.32 4.08 1okgA1 LYS 53 HB2 0.06 -0.03 -0.05 -0.04 1.87 1.81 1okgA1 LYS 53 HB3 0.05 -0.02 0.03 -0.04 1.79 1.80 1okgA1 LYS 53 HG2 0.05 -0.09 0.02 -0.04 1.46 1.40 1okgA1 LYS 53 HG3 0.08 0.05 -0.24 -0.04 1.46 1.31 1okgA1 LYS 53 HD2 0.07 0.04 -0.17 -0.04 1.69 1.59 1okgA1 LYS 53 HD3 0.04 -0.04 -0.04 -0.04 1.68 1.61 1okgA1 LYS 53 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.94 1okgA1 LYS 53 HE3 0.06 0.03 -0.07 -0.04 2.99 2.96 1okgA1 SER 54 H 0.17 0.11 0.14 -0.55 8.46 8.33 1okgA1 SER 54 HA 0.11 -0.02 0.29 -0.75 4.49 4.12 1okgA1 SER 54 HB2 0.09 0.05 0.18 -0.04 3.95 4.23 1okgA1 SER 54 HB3 0.09 -0.14 -0.14 -0.04 3.93 3.70 1okgA1 ALA 55 H 0.22 0.28 -0.24 -0.55 8.40 8.11 1okgA1 ALA 55 HA 0.15 0.20 0.66 -0.75 4.34 4.60 1okgA1 ALA 55 HB3 0.31 -0.02 -0.10 -0.04 1.41 1.56 1okgA1 ILE 56 H 0.06 0.55 0.37 -0.55 8.25 8.68 1okgA1 ILE 56 HA -0.01 0.13 0.83 -0.75 4.18 4.37 1okgA1 ILE 56 HB -0.06 -0.07 0.17 -0.04 1.89 1.88 1okgA1 ILE 56 HG12 -0.02 0.12 0.11 -0.04 1.49 1.65 1okgA1 ILE 56 HG13 -0.01 -0.12 0.01 -0.04 1.21 1.05 1okgA1 ILE 56 HG23 -0.01 0.03 0.02 -0.04 0.93 0.94 1okgA1 ILE 56 HD13 -0.16 0.01 -0.07 -0.04 0.88 0.62 1okgA1 ARG 57 H -0.19 0.22 0.17 -0.55 8.46 8.11 1okgA1 ARG 57 HA -0.19 0.02 1.21 -0.75 4.34 4.62 1okgA1 ARG 57 HB2 -0.50 0.05 0.13 -0.04 1.90 1.53 1okgA1 ARG 57 HB3 -1.55 0.00 -0.11 -0.04 1.80 0.11 1okgA1 ARG 57 HG2 -0.49 0.01 0.01 -0.04 1.67 1.16 1okgA1 ARG 57 HG3 -0.18 -0.04 -0.29 -0.04 1.67 1.12 1okgA1 ARG 57 HD2 -0.17 0.05 -0.14 -0.04 3.22 2.91 1okgA1 ARG 57 HD3 -0.28 0.08 0.00 -0.04 3.22 2.98 1okgA1 ALA 58 H -0.03 0.53 0.18 -0.55 8.40 8.53 1okgA1 ALA 58 HA 0.20 0.18 0.84 -0.75 4.34 4.81 1okgA1 ALA 58 HB3 0.13 0.01 -0.11 -0.04 1.41 1.39 1okgA1 ASP 59 H -0.23 0.23 0.11 -0.55 8.40 7.96 1okgA1 ASP 59 HA -0.06 0.25 0.99 -0.75 4.63 5.06 1okgA1 ASP 59 HB2 -0.06 0.15 0.02 -0.04 2.71 2.78 1okgA1 ASP 59 HB3 -0.14 -0.07 0.18 -0.04 2.70 2.63 1okgA1 VAL 60 H -0.10 0.30 0.08 -0.55 8.24 7.98 1okgA1 VAL 60 HA -0.27 0.11 0.27 -0.75 4.13 3.49 1okgA1 VAL 60 HB -0.69 -0.07 0.09 -0.04 2.12 1.41 1okgA1 VAL 60 HG13 -1.01 0.02 -0.18 -0.04 0.97 -0.24 1okgA1 VAL 60 HG23 -0.25 0.03 0.00 -0.04 0.95 0.70 1okgA1 ASP 61 H -0.08 0.01 -0.20 -0.55 8.40 7.58 1okgA1 ASP 61 HA 0.02 0.18 0.33 -0.75 4.63 4.41 1okgA1 ASP 61 HB2 0.06 -0.10 0.06 -0.04 2.71 2.69 1okgA1 ASP 61 HB3 0.02 0.07 -0.06 -0.04 2.70 2.68 1okgA1 THR 62 H -0.11 -0.08 -0.19 -0.55 8.28 7.35 1okgA1 THR 62 HA -0.08 0.35 1.02 -0.75 4.39 4.93 1okgA1 THR 62 HB -0.07 0.06 0.07 -0.04 4.32 4.34 1okgA1 THR 62 HG23 -0.02 -0.02 -0.12 -0.04 1.22 1.01 1okgA1 ASN 63 H -0.26 0.35 0.19 -0.55 8.53 8.27 1okgA1 ASN 63 HA -0.45 0.24 0.95 -0.75 4.76 4.74 1okgA1 ASN 63 HB2 -0.71 -0.10 0.10 -0.04 2.88 2.13 1okgA1 ASN 63 HB3 -1.85 0.10 0.01 -0.04 2.79 1.00 1okgA1 ASN 63 HD21 -0.28 -0.01 -0.05 -0.04 7.03 6.65 1okgA1 ASN 63 HD22 -0.68 0.15 -0.03 -0.04 7.74 7.13 1okgA1 LEU 64 H -0.26 0.28 0.04 -0.55 8.37 7.89 1okgA1 LEU 64 HA -0.23 0.16 0.49 -0.75 4.35 4.02 1okgA1 LEU 64 HB2 -0.23 0.01 0.03 -0.04 1.64 1.42 1okgA1 LEU 64 HB3 -0.21 0.02 0.01 -0.04 1.64 1.41 1okgA1 LEU 64 HG -0.21 -0.12 -0.34 -0.04 1.64 0.93 1okgA1 LEU 64 HD13 -0.09 -0.03 -0.12 -0.04 0.93 0.65 1okgA1 LEU 64 HD23 -0.07 0.02 -0.28 -0.04 0.89 0.53 1okgA1 SER 65 H -0.14 0.11 -0.44 -0.55 8.46 7.44 1okgA1 SER 65 HA -0.10 0.18 0.45 -0.75 4.49 4.27 1okgA1 SER 65 HB2 -0.04 -0.04 -0.15 -0.04 3.95 3.68 1okgA1 SER 65 HB3 -0.07 0.05 -0.29 -0.04 3.93 3.58 1okgA1 LYS 66 H -0.04 0.44 -0.28 -0.55 8.42 7.97 1okgA1 LYS 66 HA -0.04 0.12 0.49 -0.75 4.32 4.14 1okgA1 LYS 66 HB2 -0.02 0.05 -0.09 -0.04 1.87 1.77 1okgA1 LYS 66 HB3 -0.01 -0.05 0.08 -0.04 1.79 1.78 1okgA1 LYS 66 HG2 -0.02 0.16 -0.13 -0.04 1.46 1.42 1okgA1 LYS 66 HG3 -0.02 0.01 0.08 -0.04 1.46 1.49 1okgA1 LYS 66 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1okgA1 LYS 66 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.59 1okgA1 LYS 66 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1okgA1 LYS 66 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1okgA1 LEU 67 H -0.05 0.16 -0.00 -0.55 8.37 7.93 1okgA1 LEU 67 HA -0.06 0.06 0.43 -0.75 4.35 4.02 1okgA1 LEU 67 HB2 -0.04 -0.06 0.09 -0.04 1.64 1.59 1okgA1 LEU 67 HB3 -0.05 0.02 -0.09 -0.04 1.64 1.48 1okgA1 LEU 67 HG -0.07 0.01 0.06 -0.04 1.64 1.60 1okgA1 LEU 67 HD13 -0.05 -0.02 0.00 -0.04 0.93 0.82 1okgA1 LEU 67 HD23 -0.12 0.03 0.03 -0.04 0.89 0.79 1okgA1 VAL 68 H -0.04 0.22 0.20 -0.55 8.24 8.07 1okgA1 VAL 68 HA -0.02 0.22 0.87 -0.75 4.13 4.44 1okgA1 VAL 68 HB -0.01 0.08 0.05 -0.04 2.12 2.19 1okgA1 VAL 68 HG13 -0.02 0.05 0.01 -0.04 0.97 0.96 1okgA1 VAL 68 HG23 -0.02 -0.04 -0.14 -0.04 0.95 0.70 1okgA1 PRO 69 HA -0.03 0.13 0.41 -0.51 4.44 4.44 1okgA1 PRO 69 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.21 1okgA1 PRO 69 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 1okgA1 PRO 69 HG2 -0.02 0.02 0.08 -0.04 2.03 2.07 1okgA1 PRO 69 HG3 -0.02 0.06 0.07 -0.04 2.03 2.10 1okgA1 PRO 69 HD2 -0.02 0.05 0.20 -0.04 3.68 3.87 1okgA1 PRO 69 HD3 -0.02 0.25 0.21 -0.04 3.65 4.05 1okgA1 THR 70 H -0.03 0.09 -0.23 -0.55 8.28 7.56 1okgA1 THR 70 HA -0.04 0.17 0.53 -0.75 4.39 4.30 1okgA1 THR 70 HB -0.03 0.01 0.15 -0.04 4.32 4.41 1okgA1 THR 70 HG23 -0.02 -0.00 -0.00 -0.04 1.22 1.16 1okgA1 SER 71 H -0.05 0.50 -0.58 -0.55 8.46 7.79 1okgA1 SER 71 HA -0.08 0.07 0.64 -0.75 4.49 4.36 1okgA1 SER 71 HB2 -0.04 0.04 -0.19 -0.04 3.95 3.72 1okgA1 SER 71 HB3 -0.05 0.08 0.06 -0.04 3.93 3.97 1okgA1 THR 72 H -0.11 0.14 0.09 -0.55 8.28 7.85 1okgA1 THR 72 HA -0.08 0.19 0.63 -0.75 4.39 4.37 1okgA1 THR 72 HB -0.12 0.04 0.13 -0.04 4.32 4.33 1okgA1 THR 72 HG23 -0.11 0.01 0.03 -0.04 1.22 1.11 1okgA1 ALA 73 H -0.08 -0.07 -0.36 -0.55 8.40 7.34 1okgA1 ALA 73 HA -0.09 -0.05 0.37 -0.75 4.34 3.82 1okgA1 ALA 73 HB3 -0.07 -0.01 0.04 -0.04 1.41 1.33 1okgA1 ARG 74 H -0.09 0.04 0.24 -0.55 8.46 8.10 1okgA1 ARG 74 HA -0.18 0.23 0.68 -0.75 4.34 4.31 1okgA1 ARG 74 HB2 -0.09 -0.11 0.13 -0.04 1.90 1.79 1okgA1 ARG 74 HB3 -0.30 -0.03 0.03 -0.04 1.80 1.47 1okgA1 ARG 74 HG2 -0.10 0.06 0.03 -0.04 1.67 1.61 1okgA1 ARG 74 HG3 -0.07 0.10 0.05 -0.04 1.67 1.71 1okgA1 ARG 74 HD2 -0.02 -0.06 0.02 -0.04 3.22 3.12 1okgA1 ARG 74 HD3 -0.02 0.11 0.04 -0.04 3.22 3.31 1okgA1 HIS 75 H -0.07 0.04 -0.04 -0.55 8.41 7.79 1okgA1 HIS 75 HA -0.11 0.20 0.60 -0.75 4.63 4.56 1okgA1 HIS 75 HB2 -0.13 0.15 0.12 -0.04 3.26 3.36 1okgA1 HIS 75 HB3 -0.18 0.07 0.03 -0.04 3.20 3.08 1okgA1 HIS 75 HD2 -0.20 0.11 -0.13 -0.04 6.97 6.70 1okgA1 HIS 75 HE1 0.11 -0.08 -0.10 -0.04 7.75 7.63 1okgA1 PRO 76 HA -0.08 -0.04 0.35 -0.51 4.44 4.16 1okgA1 PRO 76 HB2 -0.03 0.18 -0.06 -0.04 2.28 2.33 1okgA1 PRO 76 HB3 -0.04 -0.15 0.01 -0.04 2.02 1.80 1okgA1 PRO 76 HG2 -0.05 0.23 -0.31 -0.04 2.03 1.87 1okgA1 PRO 76 HG3 -0.05 -0.01 -0.07 -0.04 2.03 1.85 1okgA1 PRO 76 HD2 -0.09 0.17 -0.38 -0.04 3.68 3.34 1okgA1 PRO 76 HD3 -0.09 0.03 -0.63 -0.04 3.65 2.92 1okgA1 LEU 77 H -0.10 -0.08 0.09 -0.55 8.37 7.73 1okgA1 LEU 77 HA -0.19 0.26 0.48 -0.75 4.35 4.15 1okgA1 LEU 77 HB2 -0.03 -0.16 0.06 -0.04 1.64 1.48 1okgA1 LEU 77 HB3 -0.05 0.18 0.00 -0.04 1.64 1.73 1okgA1 LEU 77 HG -0.30 -0.13 0.07 -0.04 1.64 1.23 1okgA1 LEU 77 HD13 -0.51 -0.02 -0.03 -0.04 0.93 0.32 1okgA1 LEU 77 HD23 -0.65 0.05 0.01 -0.04 0.89 0.26 1okgA1 PRO 78 HA 0.02 0.10 0.44 -0.51 4.44 4.50 1okgA1 PRO 78 HB2 0.08 0.04 -0.12 -0.04 2.28 2.24 1okgA1 PRO 78 HB3 -0.01 0.10 -0.40 -0.04 2.02 1.67 1okgA1 PRO 78 HG2 0.18 -0.07 -0.09 -0.04 2.03 2.00 1okgA1 PRO 78 HG3 -0.04 0.22 -0.17 -0.04 2.03 2.00 1okgA1 PRO 78 HD2 -0.20 0.01 0.14 -0.04 3.68 3.59 1okgA1 PRO 78 HD3 -0.14 0.37 -0.24 -0.04 3.65 3.60 1okgA1 PRO 79 HA 0.07 0.11 0.36 -0.51 4.44 4.47 1okgA1 PRO 79 HB2 0.02 -0.13 -0.03 -0.04 2.28 2.10 1okgA1 PRO 79 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 1okgA1 PRO 79 HG2 0.02 0.02 0.04 -0.04 2.03 2.07 1okgA1 PRO 79 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 1okgA1 PRO 79 HD2 0.03 0.11 0.13 -0.04 3.68 3.91 1okgA1 PRO 79 HD3 0.03 0.20 0.13 -0.04 3.65 3.97 1okgA1 ALA 81 HA -0.16 0.02 0.33 -0.75 4.34 3.78 1okgA1 ALA 81 HB3 -0.06 -0.01 0.02 -0.04 1.41 1.32 1okgA1 GLU 82 H 0.00 0.20 -0.85 -0.55 8.60 7.40 1okgA1 GLU 82 HA 0.01 0.02 0.59 -0.75 4.29 4.15 1okgA1 GLU 82 HB2 0.05 0.20 0.10 -0.04 2.09 2.40 1okgA1 GLU 82 HB3 0.04 0.01 0.03 -0.04 1.99 2.03 1okgA1 GLU 82 HG2 0.01 -0.03 -0.00 -0.04 2.34 2.27 1okgA1 GLU 82 HG3 0.01 -0.06 -0.05 -0.04 2.34 2.19 1okgA1 PHE 83 H 0.19 0.50 0.09 -0.55 8.34 8.57 1okgA1 PHE 83 HA 0.10 0.10 0.49 -0.75 4.62 4.57 1okgA1 PHE 83 HB2 0.14 0.09 -0.01 -0.04 3.15 3.32 1okgA1 PHE 83 HB3 0.10 -0.03 -0.12 -0.04 3.06 2.97 1okgA1 PHE 83 HD2 0.07 0.06 -0.14 -0.04 7.28 7.23 1okgA1 PHE 83 HE2 0.18 -0.03 -0.13 -0.04 7.38 7.36 1okgA1 PHE 83 HZ 0.23 0.05 -0.07 -0.04 7.32 7.49 1okgA1 ILE 84 H -0.11 0.13 -0.35 -0.55 8.25 7.37 1okgA1 ILE 84 HA -0.66 0.07 0.37 -0.75 4.18 3.20 1okgA1 ILE 84 HB -0.50 0.02 0.05 -0.04 1.89 1.41 1okgA1 ILE 84 HG12 -0.90 0.03 -0.06 -0.04 1.49 0.51 1okgA1 ILE 84 HG13 -0.24 -0.08 -0.12 -0.04 1.21 0.72 1okgA1 ILE 84 HG23 -1.71 0.00 -0.14 -0.04 0.93 -0.95 1okgA1 ILE 84 HD13 -0.45 0.02 -0.03 -0.04 0.88 0.37 1okgA1 ASP 85 H -0.17 0.47 -0.16 -0.55 8.40 7.99 1okgA1 ASP 85 HA -0.14 0.00 0.42 -0.75 4.63 4.16 1okgA1 ASP 85 HB2 -0.07 0.10 0.19 -0.04 2.71 2.88 1okgA1 ASP 85 HB3 -0.00 0.09 0.17 -0.04 2.70 2.92 1okgA1 TRP 86 H 0.11 0.44 -0.23 -0.55 7.97 7.75 1okgA1 TRP 86 HA -0.09 -0.04 0.40 -0.75 4.62 4.13 1okgA1 TRP 86 HB2 -0.06 -0.06 0.11 -0.04 3.23 3.18 1okgA1 TRP 86 HB3 -0.16 0.15 0.15 -0.04 3.23 3.33 1okgA1 TRP 86 HD1 -0.04 -0.04 0.01 -0.04 7.22 7.11 1okgA1 TRP 86 HE1 -0.04 -0.04 0.01 -0.04 10.20 10.09 1okgA1 TRP 86 HE3 -0.50 0.20 -0.15 -0.04 7.59 7.09 1okgA1 TRP 86 HZ2 -0.04 0.08 -0.06 -0.04 7.44 7.38 1okgA1 TRP 86 HZ3 0.02 0.02 -0.15 -0.04 7.13 6.98 1okgA1 TRP 86 HH2 0.02 -0.08 -0.17 -0.04 7.19 6.92 1okgA1 CYS 87 H -0.20 0.43 -0.28 -0.55 8.50 7.90 1okgA1 CYS 87 HA -0.65 -0.02 0.24 -0.75 4.58 3.39 1okgA1 CYS 87 HB2 -0.34 0.15 0.18 -0.04 2.97 2.92 1okgA1 CYS 87 HB3 0.04 -0.04 0.09 -0.04 2.97 3.02 1okgA1 ALA 89 HA -0.09 -0.15 0.35 -0.75 4.34 3.69 1okgA1 ALA 89 HB3 -0.12 -0.00 0.07 -0.04 1.41 1.31 1okgA1 ASN 90 H -0.36 0.47 -1.65 -0.55 8.53 6.44 1okgA1 ASN 90 HA -0.21 0.07 0.84 -0.75 4.76 4.71 1okgA1 ASN 90 HB2 -0.80 0.12 0.04 -0.04 2.88 2.20 1okgA1 ASN 90 HB3 -0.39 -0.10 0.15 -0.04 2.79 2.40 1okgA1 ASN 90 HD21 -0.70 -0.18 -0.07 -0.04 7.03 6.03 1okgA1 ASN 90 HD22 -1.22 0.92 0.01 -0.04 7.74 7.41 1okgA1 GLY 91 H -0.12 0.01 0.00 -0.55 8.43 7.78 1okgA1 GLY 91 HA2 -0.03 -0.06 0.17 -0.51 4.01 3.58 1okgA1 GLY 91 HA3 -0.04 0.17 0.26 -0.51 4.01 3.88 1okgA1 ALA 93 HA 0.16 -0.03 0.24 -0.75 4.34 3.95 1okgA1 ALA 93 HB3 0.14 0.00 0.08 -0.04 1.41 1.60 1okgA1 GLY 94 H 0.10 0.31 0.35 -0.55 8.43 8.64 1okgA1 GLY 94 HA2 0.18 0.03 0.27 -0.51 4.01 3.99 1okgA1 GLY 94 HA3 0.09 0.08 0.44 -0.51 4.01 4.11 1okgA1 GLU 95 H 0.01 0.15 -0.04 -0.55 8.60 8.18 1okgA1 GLU 95 HA -0.02 0.06 0.71 -0.75 4.29 4.29 1okgA1 GLU 95 HB2 -0.01 -0.04 0.02 -0.04 2.09 2.02 1okgA1 GLU 95 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.94 1okgA1 GLU 95 HG2 0.01 0.07 0.06 -0.04 2.34 2.44 1okgA1 GLU 95 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1okgA1 LEU 96 H 0.03 0.14 0.10 -0.55 8.37 8.09 1okgA1 LEU 96 HA -0.01 0.22 0.75 -0.75 4.35 4.56 1okgA1 LEU 96 HB2 0.05 -0.05 -0.08 -0.04 1.64 1.52 1okgA1 LEU 96 HB3 0.01 0.24 -0.05 -0.04 1.64 1.79 1okgA1 LEU 96 HG 0.01 -0.14 -0.23 -0.04 1.64 1.24 1okgA1 LEU 96 HD13 0.03 0.01 -0.24 -0.04 0.93 0.69 1okgA1 LEU 96 HD23 -0.03 0.05 -0.09 -0.04 0.89 0.77 1okgA1 PRO 97 HA 0.12 0.16 0.70 -0.51 4.44 4.91 1okgA1 PRO 97 HB2 0.48 0.04 -0.14 -0.04 2.28 2.62 1okgA1 PRO 97 HB3 0.26 -0.09 0.05 -0.04 2.02 2.20 1okgA1 PRO 97 HG2 -0.10 0.04 0.09 -0.04 2.03 2.01 1okgA1 PRO 97 HG3 -0.07 -0.05 0.06 -0.04 2.03 1.93 1okgA1 PRO 97 HD2 -0.08 0.38 0.37 -0.04 3.68 4.31 1okgA1 PRO 97 HD3 -0.02 0.10 0.14 -0.04 3.65 3.83 1okgA1 VAL 98 H 0.13 0.54 0.38 -0.55 8.24 8.74 1okgA1 VAL 98 HA 0.18 0.35 0.85 -0.75 4.13 4.75 1okgA1 VAL 98 HB 0.09 -0.05 0.16 -0.04 2.12 2.29 1okgA1 VAL 98 HG13 0.13 -0.02 -0.16 -0.04 0.97 0.88 1okgA1 VAL 98 HG23 0.07 0.02 -0.03 -0.04 0.95 0.97 1okgA1 LEU 99 H 0.19 0.74 0.24 -0.55 8.37 9.00 1okgA1 LEU 99 HA 0.14 0.15 0.75 -0.75 4.35 4.64 1okgA1 LEU 99 HB2 -0.05 0.08 -0.18 -0.04 1.64 1.45 1okgA1 LEU 99 HB3 0.06 -0.07 0.01 -0.04 1.64 1.61 1okgA1 LEU 99 HG -0.04 -0.07 -0.26 -0.04 1.64 1.22 1okgA1 LEU 99 HD13 -0.20 0.00 -0.27 -0.04 0.93 0.43 1okgA1 LEU 99 HD23 -0.67 -0.00 -0.17 -0.04 0.89 0.00 1okgA1 CYS 100 H 0.11 0.71 0.29 -0.55 8.50 9.06 1okgA1 CYS 100 HA 0.08 0.29 0.95 -0.75 4.58 5.15 1okgA1 CYS 100 HB2 0.08 -0.17 0.03 -0.04 2.97 2.86 1okgA1 CYS 100 HB3 0.07 -0.02 0.13 -0.04 2.97 3.11 1okgA1 TYR 101 H -0.12 0.70 0.48 -0.55 8.29 8.80 1okgA1 TYR 101 HA 0.07 -0.01 0.51 -0.75 4.56 4.38 1okgA1 TYR 101 HB2 0.12 -0.13 0.10 -0.04 3.06 3.10 1okgA1 TYR 101 HB3 0.08 0.17 -0.11 -0.04 2.98 3.08 1okgA1 TYR 101 HD2 0.17 0.02 -0.24 -0.04 7.15 7.05 1okgA1 TYR 101 HE2 0.21 0.05 -0.11 -0.04 6.85 6.96 1okgA1 ASP 102 H 0.25 0.09 0.19 -0.55 8.40 8.39 1okgA1 ASP 102 HA 0.14 0.20 0.38 -0.75 4.63 4.60 1okgA1 ASP 102 HB2 0.12 -0.02 0.12 -0.04 2.71 2.89 1okgA1 ASP 102 HB3 0.06 0.24 -0.13 -0.04 2.70 2.83 1okgA1 ASP 103 H 0.17 0.26 0.13 -0.55 8.40 8.41 1okgA1 ASP 103 HA 0.22 0.09 1.17 -0.75 4.63 5.36 1okgA1 ASP 103 HB2 0.20 0.10 0.28 -0.04 2.71 3.25 1okgA1 ASP 103 HB3 0.25 0.03 0.06 -0.04 2.70 2.99 1okgA1 GLU 104 H 0.14 -0.05 -0.22 -0.55 8.60 7.91 1okgA1 GLU 104 HA 0.11 0.21 0.44 -0.75 4.29 4.30 1okgA1 GLU 104 HB2 0.09 0.12 -0.01 -0.04 2.09 2.26 1okgA1 GLU 104 HB3 0.09 -0.09 0.11 -0.04 1.99 2.06 1okgA1 GLU 104 HG2 0.19 -0.02 0.08 -0.04 2.34 2.55 1okgA1 GLU 104 HG3 0.13 0.06 0.09 -0.04 2.34 2.58 1okgA1 CYS 105 H 0.13 0.19 -0.15 -0.55 8.50 8.12 1okgA1 CYS 105 HA 0.13 0.00 0.25 -0.75 4.58 4.21 1okgA1 CYS 105 HB2 0.07 0.20 -0.33 -0.04 2.97 2.87 1okgA1 CYS 105 HB3 0.09 0.12 -0.27 -0.04 2.97 2.87 1okgA1 GLY 106 H 0.14 -0.14 -0.36 -0.55 8.43 7.52 1okgA1 GLY 106 HA2 0.10 -0.11 0.28 -0.51 4.01 3.77 1okgA1 GLY 106 HA3 0.19 0.33 0.66 -0.51 4.01 4.67 1okgA1 ALA 107 H 0.09 0.54 -0.30 -0.55 8.40 8.17 1okgA1 ALA 107 HA -0.07 0.10 0.11 -0.75 4.34 3.73 1okgA1 ALA 107 HB3 -0.22 0.04 0.06 -0.04 1.41 1.25 1okgA1 GLY 109 HA2 -0.11 0.04 0.25 -0.51 4.01 3.69 1okgA1 GLY 109 HA3 -0.01 0.25 0.21 -0.51 4.01 3.95 1okgA1 GLY 110 H 0.04 -0.04 -0.03 -0.55 8.43 7.85 1okgA1 GLY 110 HA2 0.04 0.13 0.21 -0.51 4.01 3.88 1okgA1 GLY 110 HA3 0.05 -0.13 0.17 -0.51 4.01 3.59 1okgA1 CYS 111 H 0.04 0.54 0.06 -0.55 8.50 8.59 1okgA1 CYS 111 HA 0.15 0.08 0.34 -0.75 4.58 4.40 1okgA1 CYS 111 HB2 0.07 0.07 -0.21 -0.04 2.97 2.85 1okgA1 CYS 111 HB3 0.15 0.11 -0.48 -0.04 2.97 2.71 1okgA1 ARG 112 H 0.05 0.06 -0.55 -0.55 8.46 7.47 1okgA1 ARG 112 HA 0.09 0.06 0.49 -0.75 4.34 4.23 1okgA1 ARG 112 HB2 -0.09 -0.06 0.08 -0.04 1.90 1.79 1okgA1 ARG 112 HB3 -0.07 0.10 0.03 -0.04 1.80 1.82 1okgA1 ARG 112 HG2 -0.21 -0.06 -0.04 -0.04 1.67 1.31 1okgA1 ARG 112 HG3 -0.13 0.06 -0.23 -0.04 1.67 1.33 1okgA1 ARG 112 HD2 -0.12 -0.05 0.06 -0.04 3.22 3.07 1okgA1 ARG 112 HD3 -0.20 0.12 0.09 -0.04 3.22 3.19 1okgA1 LEU 113 H 0.06 0.36 -0.14 -0.55 8.37 8.11 1okgA1 LEU 113 HA 0.07 0.08 0.31 -0.75 4.35 4.05 1okgA1 LEU 113 HB2 0.10 -0.07 0.02 -0.04 1.64 1.65 1okgA1 LEU 113 HB3 0.13 0.01 0.09 -0.04 1.64 1.83 1okgA1 LEU 113 HG 0.20 0.05 -0.32 -0.04 1.64 1.53 1okgA1 LEU 113 HD13 0.46 0.02 -0.07 -0.04 0.93 1.29 1okgA1 LEU 113 HD23 0.21 -0.03 -0.13 -0.04 0.89 0.90 1okgA1 TRP 114 H 0.26 0.42 -0.11 -0.55 7.97 8.00 1okgA1 TRP 114 HA -0.05 -0.00 0.30 -0.75 4.62 4.12 1okgA1 TRP 114 HB2 -0.10 -0.05 -0.12 -0.04 3.23 2.92 1okgA1 TRP 114 HB3 -0.07 -0.06 0.06 -0.04 3.23 3.13 1okgA1 TRP 114 HD1 -0.24 -0.09 -0.53 -0.04 7.22 6.31 1okgA1 TRP 114 HE1 -0.36 0.15 0.01 -0.04 10.20 9.96 1okgA1 TRP 114 HE3 0.07 0.16 -0.06 -0.04 7.59 7.72 1okgA1 TRP 114 HZ2 -0.65 0.05 -0.06 -0.04 7.44 6.74 1okgA1 TRP 114 HZ3 0.21 -0.03 -0.13 -0.04 7.13 7.14 1okgA1 TRP 114 HH2 0.10 0.05 -0.14 -0.04 7.19 7.16 1okgA1 TRP 115 H 0.39 0.69 -0.31 -0.55 7.97 8.18 1okgA1 TRP 115 HA -1.08 -0.04 0.09 -0.75 4.62 2.83 1okgA1 TRP 115 HB2 0.11 -0.07 0.08 -0.04 3.23 3.31 1okgA1 TRP 115 HB3 -0.14 0.14 0.16 -0.04 3.23 3.35 1okgA1 TRP 115 HD1 0.03 -0.04 -0.04 -0.04 7.22 7.13 1okgA1 TRP 115 HE1 0.04 0.14 0.02 -0.04 10.20 10.36 1okgA1 TRP 115 HE3 -0.40 0.15 -0.00 -0.04 7.59 7.29 1okgA1 TRP 115 HZ2 0.09 0.25 -0.04 -0.04 7.44 7.70 1okgA1 TRP 115 HZ3 -0.83 -0.02 -0.06 -0.04 7.13 6.18 1okgA1 TRP 115 HH2 -0.23 -0.08 -0.16 -0.04 7.19 6.68 1okgA1 LEU 117 HA 0.09 -0.10 0.26 -0.75 4.35 3.84 1okgA1 LEU 117 HB2 -0.15 0.05 -0.02 -0.04 1.64 1.48 1okgA1 LEU 117 HB3 -0.13 -0.09 -0.19 -0.04 1.64 1.19 1okgA1 LEU 117 HG 0.29 0.10 0.01 -0.04 1.64 2.00 1okgA1 LEU 117 HD13 0.13 -0.02 -0.15 -0.04 0.93 0.84 1okgA1 LEU 117 HD23 0.23 -0.01 -0.05 -0.04 0.89 1.02 1okgA1 ASN 118 H -0.74 0.79 -0.48 -0.55 8.53 7.56 1okgA1 ASN 118 HA -0.51 0.17 0.44 -0.75 4.76 4.11 1okgA1 ASN 118 HB2 -1.23 -0.02 0.04 -0.04 2.88 1.63 1okgA1 ASN 118 HB3 -1.51 0.09 0.04 -0.04 2.79 1.36 1okgA1 ASN 118 HD21 -0.17 -0.07 0.00 -0.04 7.03 6.76 1okgA1 ASN 118 HD22 -0.29 0.04 0.06 -0.04 7.74 7.51 1okgA1 SER 119 H -0.85 0.61 0.32 -0.55 8.46 7.99 1okgA1 SER 119 HA -0.53 0.06 0.43 -0.75 4.49 3.69 1okgA1 SER 119 HB2 -0.52 -0.22 0.24 -0.04 3.95 3.40 1okgA1 SER 119 HB3 -1.92 0.16 0.16 -0.04 3.93 2.29 1okgA1 LEU 120 H -0.22 0.33 -0.50 -0.55 8.37 7.43 1okgA1 LEU 120 HA 0.02 0.09 0.64 -0.75 4.35 4.34 1okgA1 LEU 120 HB2 0.08 0.16 0.05 -0.04 1.64 1.89 1okgA1 LEU 120 HB3 0.22 -0.06 -0.01 -0.04 1.64 1.75 1okgA1 LEU 120 HG 0.39 0.19 -0.13 -0.04 1.64 2.05 1okgA1 LEU 120 HD13 -0.01 -0.04 -0.50 -0.04 0.93 0.33 1okgA1 LEU 120 HD23 0.42 -0.00 -0.15 -0.04 0.89 1.11 1okgA1 GLY 121 H -0.28 0.47 -0.16 -0.55 8.43 7.92 1okgA1 GLY 121 HA2 -0.19 0.04 0.32 -0.51 4.01 3.66 1okgA1 GLY 121 HA3 -0.09 0.05 0.79 -0.51 4.01 4.24 1okgA1 ALA 122 H -0.54 0.33 -0.05 -0.55 8.40 7.60 1okgA1 ALA 122 HA -1.46 0.11 0.55 -0.75 4.34 2.79 1okgA1 ALA 122 HB3 -0.86 0.00 -0.06 -0.04 1.41 0.45 1okgA1 ASP 123 H -0.27 0.16 0.10 -0.55 8.40 7.84 1okgA1 ASP 123 HA -0.17 0.13 0.64 -0.75 4.63 4.48 1okgA1 ASP 123 HB2 -0.00 0.06 0.05 -0.04 2.71 2.78 1okgA1 ASP 123 HB3 0.05 -0.01 0.17 -0.04 2.70 2.86 1okgA1 ALA 124 H -0.31 0.32 0.23 -0.55 8.40 8.08 1okgA1 ALA 124 HA 0.05 0.27 0.77 -0.75 4.34 4.68 1okgA1 ALA 124 HB3 0.01 0.00 -0.07 -0.04 1.41 1.31 1okgA1 TYR 125 H 0.19 0.45 0.29 -0.55 8.29 8.68 1okgA1 TYR 125 HA -0.07 0.19 0.81 -0.75 4.56 4.74 1okgA1 TYR 125 HB2 0.04 -0.03 -0.08 -0.04 3.06 2.95 1okgA1 TYR 125 HB3 -0.05 0.01 -0.05 -0.04 2.98 2.84 1okgA1 TYR 125 HD2 0.17 0.00 -0.31 -0.04 7.15 6.97 1okgA1 TYR 125 HE2 0.20 0.08 -0.10 -0.04 6.85 7.00 1okgA1 VAL 126 H -0.23 0.87 0.40 -0.55 8.24 8.74 1okgA1 VAL 126 HA -0.04 0.25 0.94 -0.75 4.13 4.52 1okgA1 VAL 126 HB -1.10 -0.03 -0.10 -0.04 2.12 0.84 1okgA1 VAL 126 HG13 -0.10 -0.02 -0.18 -0.04 0.97 0.63 1okgA1 VAL 126 HG23 -0.32 0.02 -0.33 -0.04 0.95 0.28 1okgA1 ILE 127 H 0.07 0.42 0.25 -0.55 8.25 8.45 1okgA1 ILE 127 HA 0.04 0.36 0.80 -0.75 4.18 4.62 1okgA1 ILE 127 HB 0.12 -0.16 0.13 -0.04 1.89 1.93 1okgA1 ILE 127 HG12 -0.05 0.06 -0.17 -0.04 1.49 1.30 1okgA1 ILE 127 HG13 0.01 0.02 -0.21 -0.04 1.21 0.99 1okgA1 ILE 127 HG23 -0.00 -0.01 -0.22 -0.04 0.93 0.66 1okgA1 ILE 127 HD13 0.03 -0.00 -0.19 -0.04 0.88 0.68 1okgA1 ASN 128 H 0.14 0.42 0.19 -0.55 8.53 8.73 1okgA1 ASN 128 HA 0.11 -0.00 0.61 -0.75 4.76 4.73 1okgA1 ASN 128 HB2 0.01 0.02 0.03 -0.04 2.88 2.90 1okgA1 ASN 128 HB3 -0.00 -0.01 0.09 -0.04 2.79 2.83 1okgA1 ASN 128 HD21 -0.11 0.07 0.05 -0.04 7.03 7.00 1okgA1 ASN 128 HD22 -0.08 0.00 -0.00 -0.04 7.74 7.62 1okgA1 GLY 129 H 0.06 0.10 0.24 -0.55 8.43 8.29 1okgA1 GLY 129 HA2 0.03 0.19 0.51 -0.51 4.01 4.22 1okgA1 GLY 129 HA3 0.01 0.20 0.58 -0.51 4.01 4.28 1okgA1 GLY 130 H 0.11 0.42 -0.28 -0.55 8.43 8.14 1okgA1 GLY 130 HA2 0.21 -0.02 0.41 -0.51 4.01 4.10 1okgA1 GLY 130 HA3 0.18 -0.13 0.46 -0.51 4.01 4.00 1okgA1 PHE 131 H 0.36 0.43 0.37 -0.55 8.34 8.94 1okgA1 PHE 131 HA -0.22 0.14 0.41 -0.75 4.62 4.20 1okgA1 PHE 131 HB2 0.30 -0.00 0.02 -0.04 3.15 3.42 1okgA1 PHE 131 HB3 0.14 -0.06 0.08 -0.04 3.06 3.18 1okgA1 PHE 131 HD2 -0.03 -0.03 -0.09 -0.04 7.28 7.09 1okgA1 PHE 131 HE2 0.03 -0.02 -0.17 -0.04 7.38 7.19 1okgA1 PHE 131 HZ 0.00 0.05 -0.24 -0.04 7.32 7.09 1okgA1 GLN 132 H 0.15 0.10 0.03 -0.55 8.47 8.20 1okgA1 GLN 132 HA -0.07 0.07 0.47 -0.75 4.36 4.08 1okgA1 GLN 132 HB2 0.05 0.08 0.06 -0.04 2.15 2.30 1okgA1 GLN 132 HB3 0.02 -0.01 -0.08 -0.04 2.02 1.91 1okgA1 GLN 132 HG2 0.09 0.27 0.03 -0.04 2.40 2.76 1okgA1 GLN 132 HG3 0.19 -0.05 0.07 -0.04 2.39 2.56 1okgA1 GLN 132 HE21 0.12 0.27 0.24 -0.04 6.97 7.55 1okgA1 GLN 132 HE22 0.10 0.19 0.22 -0.04 7.69 8.16 1okgA1 ALA 133 H -0.02 0.41 -0.34 -0.55 8.40 7.90 1okgA1 ALA 133 HA -0.07 0.07 0.47 -0.75 4.34 4.06 1okgA1 ALA 133 HB3 -0.03 0.00 0.02 -0.04 1.41 1.36 1okgA1 CYS 134 H -0.25 0.19 -0.97 -0.55 8.50 6.92 1okgA1 CYS 134 HA -0.18 0.15 0.81 -0.75 4.58 4.60 1okgA1 CYS 134 HB2 -0.49 0.07 0.20 -0.04 2.97 2.71 1okgA1 CYS 134 HB3 -0.35 -0.01 -0.03 -0.04 2.97 2.55 1okgA1 LYS 135 H -0.57 0.56 0.18 -0.55 8.42 8.04 1okgA1 LYS 135 HA -0.26 0.10 0.52 -0.75 4.32 3.93 1okgA1 LYS 135 HB2 -0.40 0.02 0.11 -0.04 1.87 1.56 1okgA1 LYS 135 HB3 -0.33 0.02 0.24 -0.04 1.79 1.69 1okgA1 LYS 135 HG2 -0.10 0.02 -0.27 -0.04 1.46 1.07 1okgA1 LYS 135 HG3 -0.10 -0.00 -0.03 -0.04 1.46 1.29 1okgA1 LYS 135 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 1okgA1 LYS 135 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.59 1okgA1 LYS 135 HE2 -0.03 -0.00 -0.05 -0.04 2.99 2.87 1okgA1 LYS 135 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 1okgA1 ALA 136 H -0.15 0.62 -0.05 -0.55 8.40 8.28 1okgA1 ALA 136 HA -0.07 0.08 0.36 -0.75 4.34 3.96 1okgA1 ALA 136 HB3 -0.05 -0.01 0.11 -0.04 1.41 1.41 1okgA1 ALA 137 H -0.11 0.28 -0.93 -0.55 8.40 7.10 1okgA1 ALA 137 HA -0.05 0.14 0.76 -0.75 4.34 4.43 1okgA1 ALA 137 HB3 -0.07 0.01 -0.02 -0.04 1.41 1.29 1okgA1 GLY 138 H -0.08 0.32 0.02 -0.55 8.43 8.14 1okgA1 GLY 138 HA2 -0.06 0.06 0.34 -0.51 4.01 3.84 1okgA1 GLY 138 HA3 -0.05 0.00 0.41 -0.51 4.01 3.87 1okgA1 LEU 139 H -0.10 0.29 0.05 -0.55 8.37 8.06 1okgA1 LEU 139 HA -0.04 0.13 0.77 -0.75 4.35 4.45 1okgA1 LEU 139 HB2 -0.12 0.04 0.05 -0.04 1.64 1.57 1okgA1 LEU 139 HB3 -0.06 0.06 -0.03 -0.04 1.64 1.57 1okgA1 LEU 139 HG -0.07 -0.01 -0.02 -0.04 1.64 1.50 1okgA1 LEU 139 HD13 -0.03 0.00 0.02 -0.04 0.93 0.88 1okgA1 LEU 139 HD23 -0.08 -0.03 -0.09 -0.04 0.89 0.65 1okgA1 GLU 140 H -0.01 0.13 0.11 -0.55 8.60 8.28 1okgA1 GLU 140 HA -0.02 0.11 0.21 -0.75 4.29 3.84 1okgA1 GLU 140 HB2 0.02 0.01 0.16 -0.04 2.09 2.24 1okgA1 GLU 140 HB3 0.01 0.03 0.12 -0.04 1.99 2.12 1okgA1 GLU 140 HG2 -0.01 0.02 0.03 -0.04 2.34 2.35 1okgA1 GLU 140 HG3 0.01 0.02 0.08 -0.04 2.34 2.41 1okgA1 GLU 142 HA -0.13 -0.11 0.24 -0.75 4.29 3.54 1okgA1 GLU 142 HB2 -0.17 0.06 -0.09 -0.04 2.09 1.85 1okgA1 GLU 142 HB3 -0.07 0.02 0.05 -0.04 1.99 1.95 1okgA1 GLU 142 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 1okgA1 GLU 142 HG3 0.02 -0.05 -0.18 -0.04 2.34 2.08 1okgA1 SER 143 H -0.15 0.09 0.10 -0.55 8.46 7.96 1okgA1 SER 143 HA -0.30 0.13 0.69 -0.75 4.49 4.25 1okgA1 SER 143 HB2 -0.07 -0.14 0.00 -0.04 3.95 3.70 1okgA1 SER 143 HB3 -0.07 0.06 0.14 -0.04 3.93 4.02 1okgA1 GLY 144 H -0.05 0.65 0.23 -0.55 8.43 8.72 1okgA1 GLY 144 HA2 0.03 -0.04 0.34 -0.51 4.01 3.83 1okgA1 GLY 144 HA3 0.02 -0.01 0.27 -0.51 4.01 3.78 1okgA1 GLU 145 H 0.07 0.01 0.11 -0.55 8.60 8.25 1okgA1 GLU 145 HA 0.16 0.18 0.63 -0.75 4.29 4.50 1okgA1 GLU 145 HB2 0.08 -0.09 0.14 -0.04 2.09 2.18 1okgA1 GLU 145 HB3 0.07 -0.05 0.03 -0.04 1.99 1.99 1okgA1 GLU 145 HG2 0.07 -0.06 -0.01 -0.04 2.34 2.29 1okgA1 GLU 145 HG3 0.10 0.18 0.02 -0.04 2.34 2.60 1okgA1 PRO 146 HA 0.08 0.03 0.58 -0.51 4.44 4.62 1okgA1 PRO 146 HB2 0.10 -0.06 -0.01 -0.04 2.28 2.27 1okgA1 PRO 146 HB3 0.11 -0.02 0.05 -0.04 2.02 2.12 1okgA1 PRO 146 HG2 0.16 0.11 0.05 -0.04 2.03 2.31 1okgA1 PRO 146 HG3 0.21 0.11 -0.00 -0.04 2.03 2.30 1okgA1 PRO 146 HD2 0.18 0.02 0.22 -0.04 3.68 4.07 1okgA1 PRO 146 HD3 0.22 0.38 0.31 -0.04 3.65 4.52 1okgA1 SER 147 H 0.05 0.16 0.01 -0.55 8.46 8.14 1okgA1 SER 147 HA 0.04 0.22 0.74 -0.75 4.49 4.73 1okgA1 SER 147 HB2 0.03 -0.00 0.09 -0.04 3.95 4.03 1okgA1 SER 147 HB3 0.03 -0.02 0.21 -0.04 3.93 4.10 1okgA1 SER 148 H 0.04 0.14 -0.37 -0.55 8.46 7.73 1okgA1 SER 148 HA 0.03 0.18 0.83 -0.75 4.49 4.76 1okgA1 SER 148 HB2 0.04 -0.05 0.03 -0.04 3.95 3.94 1okgA1 SER 148 HB3 0.03 0.07 0.09 -0.04 3.93 4.07 1okgA1 LEU 149 H 0.04 0.12 -0.01 -0.55 8.37 7.97 1okgA1 LEU 149 HA 0.01 0.23 0.86 -0.75 4.35 4.70 1okgA1 LEU 149 HB2 0.03 0.07 0.16 -0.04 1.64 1.85 1okgA1 LEU 149 HB3 0.02 0.06 -0.06 -0.04 1.64 1.61 1okgA1 LEU 149 HG 0.03 -0.19 -0.16 -0.04 1.64 1.27 1okgA1 LEU 149 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 1okgA1 LEU 149 HD23 0.02 0.02 -0.12 -0.04 0.89 0.77 1okgA1 PRO 150 HA -0.02 0.18 0.71 -0.51 4.44 4.80 1okgA1 PRO 150 HB2 -0.03 -0.07 0.15 -0.04 2.28 2.29 1okgA1 PRO 150 HB3 -0.04 0.10 0.10 -0.04 2.02 2.13 1okgA1 PRO 150 HG2 -0.00 0.02 0.04 -0.04 2.03 2.05 1okgA1 PRO 150 HG3 0.01 0.03 -0.02 -0.04 2.03 2.00 1okgA1 PRO 150 HD2 0.00 0.09 0.18 -0.04 3.68 3.91 1okgA1 PRO 150 HD3 0.02 0.04 -0.35 -0.04 3.65 3.31 1okgA1 ARG 151 H -0.02 0.03 0.05 -0.55 8.46 7.97 1okgA1 ARG 151 HA -0.01 -0.04 0.32 -0.75 4.34 3.85 1okgA1 ARG 151 HB2 -0.00 -0.10 -0.37 -0.04 1.90 1.39 1okgA1 ARG 151 HB3 -0.01 0.20 0.29 -0.04 1.80 2.24 1okgA1 ARG 151 HG2 -0.01 0.10 -0.16 -0.04 1.67 1.56 1okgA1 ARG 151 HG3 -0.00 -0.09 -0.04 -0.04 1.67 1.49 1okgA1 ARG 151 HD2 -0.00 -0.09 -0.05 -0.04 3.22 3.04 1okgA1 ARG 151 HD3 0.00 0.06 -0.04 -0.04 3.22 3.20 1okgA1 PRO 152 HA -0.05 0.06 0.20 -0.51 4.44 4.14 1okgA1 PRO 152 HB2 -0.02 -0.06 -0.02 -0.04 2.28 2.14 1okgA1 PRO 152 HB3 -0.03 0.11 0.11 -0.04 2.02 2.17 1okgA1 PRO 152 HG2 -0.02 -0.04 0.09 -0.04 2.03 2.02 1okgA1 PRO 152 HG3 -0.03 0.15 0.12 -0.04 2.03 2.23 1okgA1 PRO 152 HD2 -0.01 0.05 0.15 -0.04 3.68 3.83 1okgA1 PRO 152 HD3 -0.02 -0.08 0.24 -0.04 3.65 3.75 1okgA1 ALA 153 H -0.02 0.18 0.11 -0.55 8.40 8.12 1okgA1 ALA 153 HA 0.02 0.11 0.85 -0.75 4.34 4.56 1okgA1 ALA 153 HB3 0.05 0.03 0.04 -0.04 1.41 1.48 1okgA1 THR 154 H 0.05 0.03 0.15 -0.55 8.28 7.96 1okgA1 THR 154 HA 0.04 0.26 0.88 -0.75 4.39 4.82 1okgA1 THR 154 HB 0.03 -0.04 0.09 -0.04 4.32 4.37 1okgA1 THR 154 HG23 0.01 0.02 -0.24 -0.04 1.22 0.97 1okgA1 HIS 155 H 0.11 0.06 0.13 -0.55 8.41 8.17 1okgA1 HIS 155 HA 0.05 0.18 0.83 -0.75 4.63 4.93 1okgA1 HIS 155 HB2 -0.01 -0.03 -0.03 -0.04 3.26 3.14 1okgA1 HIS 155 HB3 -0.04 0.02 0.03 -0.04 3.20 3.16 1okgA1 HIS 155 HD2 0.00 -0.00 0.05 -0.04 6.97 6.97 1okgA1 HIS 155 HE1 -0.14 0.02 -0.14 -0.04 7.75 7.45 1okgA1 TRP 156 H -0.45 0.15 0.05 -0.55 7.97 7.17 1okgA1 TRP 156 HA -0.30 0.32 0.99 -0.75 4.62 4.88 1okgA1 TRP 156 HB2 -0.14 0.03 -0.14 -0.04 3.23 2.93 1okgA1 TRP 156 HB3 -0.20 -0.05 0.10 -0.04 3.23 3.04 1okgA1 TRP 156 HD1 -0.08 0.01 -0.19 -0.04 7.22 6.92 1okgA1 TRP 156 HE1 0.05 0.55 -0.36 -0.04 10.20 10.40 1okgA1 TRP 156 HE3 -0.05 0.05 -0.01 -0.04 7.59 7.54 1okgA1 TRP 156 HZ2 0.11 0.02 -0.07 -0.04 7.44 7.45 1okgA1 TRP 156 HZ3 0.01 0.05 0.05 -0.04 7.13 7.19 1okgA1 TRP 156 HH2 0.05 0.00 -0.03 -0.04 7.19 7.17 1okgA1 PRO 157 HA -0.42 0.06 0.47 -0.51 4.44 4.05 1okgA1 PRO 157 HB2 -0.71 0.01 0.04 -0.04 2.28 1.59 1okgA1 PRO 157 HB3 -0.37 -0.06 0.02 -0.04 2.02 1.57 1okgA1 PRO 157 HG2 -2.53 0.02 -0.07 -0.04 2.03 -0.59 1okgA1 PRO 157 HG3 -0.81 0.14 0.05 -0.04 2.03 1.38 1okgA1 PRO 157 HD2 -1.61 0.07 0.17 -0.04 3.68 2.27 1okgA1 PRO 157 HD3 -0.60 0.27 0.15 -0.04 3.65 3.42 1okgA1 PHE 158 H -1.63 0.03 -0.31 -0.55 8.34 5.88 1okgA1 PHE 158 HA -0.28 0.15 0.54 -0.75 4.62 4.28 1okgA1 PHE 158 HB2 -1.03 -0.01 -0.03 -0.04 3.15 2.04 1okgA1 PHE 158 HB3 -0.19 0.17 0.00 -0.04 3.06 3.01 1okgA1 PHE 158 HD2 -1.07 0.04 -0.17 -0.04 7.28 6.04 1okgA1 PHE 158 HE2 -0.31 -0.01 -0.26 -0.04 7.38 6.77 1okgA1 PHE 158 HZ -0.20 -0.00 -0.05 -0.04 7.32 7.03 1okgA1 LYS 159 H 0.18 0.77 0.31 -0.55 8.42 9.13 1okgA1 LYS 159 HA 0.14 0.02 0.55 -0.75 4.32 4.27 1okgA1 LYS 159 HB2 0.09 0.09 0.16 -0.04 1.87 2.16 1okgA1 LYS 159 HB3 0.08 -0.20 0.20 -0.04 1.79 1.82 1okgA1 LYS 159 HG2 0.06 -0.03 0.05 -0.04 1.46 1.49 1okgA1 LYS 159 HG3 0.02 0.11 -0.02 -0.04 1.46 1.54 1okgA1 LYS 159 HD2 0.03 0.02 0.05 -0.04 1.69 1.75 1okgA1 LYS 159 HD3 0.04 -0.09 0.06 -0.04 1.68 1.65 1okgA1 LYS 159 HE2 0.01 -0.07 0.01 -0.04 2.99 2.90 1okgA1 LYS 159 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1okgA1 THR 160 H 0.10 0.02 0.19 -0.55 8.28 8.04 1okgA1 THR 160 HA 0.03 0.21 0.70 -0.75 4.39 4.57 1okgA1 THR 160 HB 0.04 -0.06 0.10 -0.04 4.32 4.36 1okgA1 THR 160 HG23 -0.04 -0.01 0.01 -0.04 1.22 1.13 1okgA1 ALA 161 H 0.02 0.10 0.06 -0.55 8.40 8.04 1okgA1 ALA 161 HA -0.18 0.17 0.77 -0.75 4.34 4.34 1okgA1 ALA 161 HB3 0.03 -0.00 0.02 -0.04 1.41 1.42 1okgA1 PHE 162 H -0.24 0.09 0.03 -0.55 8.34 7.66 1okgA1 PHE 162 HA -0.03 0.10 0.27 -0.75 4.62 4.20 1okgA1 PHE 162 HB2 0.13 -0.09 0.01 -0.04 3.15 3.16 1okgA1 PHE 162 HB3 0.10 0.09 -0.08 -0.04 3.06 3.13 1okgA1 PHE 162 HD2 -0.06 -0.03 -0.10 -0.04 7.28 7.05 1okgA1 PHE 162 HE2 -0.12 0.16 -0.09 -0.04 7.38 7.29 1okgA1 PHE 162 HZ -0.29 0.02 -0.11 -0.04 7.32 6.89 1okgA1 GLN 163 H 0.03 0.25 0.18 -0.55 8.47 8.38 1okgA1 GLN 163 HA 0.21 0.08 0.85 -0.75 4.36 4.75 1okgA1 GLN 163 HB2 -0.05 0.12 0.17 -0.04 2.15 2.36 1okgA1 GLN 163 HB3 0.06 -0.12 0.12 -0.04 2.02 2.03 1okgA1 GLN 163 HG2 0.03 0.22 0.11 -0.04 2.40 2.72 1okgA1 GLN 163 HG3 -0.01 -0.04 0.07 -0.04 2.39 2.37 1okgA1 GLN 163 HE21 0.06 -0.07 0.03 -0.04 6.97 6.95 1okgA1 GLN 163 HE22 0.05 0.00 0.05 -0.04 7.69 7.75 1okgA1 HIS 164 H 0.21 0.09 0.18 -0.55 8.41 8.34 1okgA1 HIS 164 HA 0.01 -0.01 0.38 -0.75 4.63 4.26 1okgA1 HIS 164 HB2 -0.04 -0.06 -0.08 -0.04 3.26 3.04 1okgA1 HIS 164 HB3 0.15 0.15 0.07 -0.04 3.20 3.53 1okgA1 HIS 164 HD2 0.06 0.18 -0.29 -0.04 6.97 6.87 1okgA1 HIS 164 HE1 -0.61 -0.10 0.01 -0.04 7.75 7.00 1okgA1 HIS 165 H 0.23 0.18 -0.01 -0.55 8.41 8.26 1okgA1 HIS 165 HA 0.16 0.08 0.56 -0.75 4.63 4.67 1okgA1 HIS 165 HB2 0.05 0.04 0.16 -0.04 3.26 3.48 1okgA1 HIS 165 HB3 0.48 0.15 -0.09 -0.04 3.20 3.70 1okgA1 HIS 165 HD2 0.39 0.10 -0.44 -0.04 6.97 6.97 1okgA1 HIS 165 HE1 0.17 -0.06 -0.11 -0.04 7.75 7.70 1okgA1 TYR 166 H 0.21 0.52 0.24 -0.55 8.29 8.70 1okgA1 TYR 166 HA -0.10 0.15 0.98 -0.75 4.56 4.83 1okgA1 TYR 166 HB2 -0.05 -0.04 0.03 -0.04 3.06 2.96 1okgA1 TYR 166 HB3 -0.11 0.10 -0.15 -0.04 2.98 2.78 1okgA1 TYR 166 HD2 -0.19 -0.04 -0.09 -0.04 7.15 6.79 1okgA1 TYR 166 HE2 -0.46 0.02 -0.04 -0.04 6.85 6.33 1okgA1 LEU 167 H 0.07 0.17 0.11 -0.55 8.37 8.17 1okgA1 LEU 167 HA 0.24 0.07 0.72 -0.75 4.35 4.63 1okgA1 LEU 167 HB2 0.06 -0.04 0.05 -0.04 1.64 1.67 1okgA1 LEU 167 HB3 0.10 -0.03 0.13 -0.04 1.64 1.80 1okgA1 LEU 167 HG 0.05 0.05 0.06 -0.04 1.64 1.76 1okgA1 LEU 167 HD13 0.08 0.02 0.02 -0.04 0.93 1.01 1okgA1 LEU 167 HD23 0.24 0.02 -0.02 -0.04 0.89 1.09 1okgA1 VAL 168 H 0.16 0.14 0.11 -0.55 8.24 8.10 1okgA1 VAL 168 HA -0.31 0.08 0.20 -0.75 4.13 3.34 1okgA1 VAL 168 HB 0.11 0.10 -0.13 -0.04 2.12 2.15 1okgA1 VAL 168 HG13 0.21 0.01 -0.02 -0.04 0.97 1.13 1okgA1 VAL 168 HG23 0.08 -0.01 0.07 -0.04 0.95 1.04 1okgA1 ASP 169 H 0.02 0.03 -0.21 -0.55 8.40 7.69 1okgA1 ASP 169 HA -0.01 0.18 0.33 -0.75 4.63 4.38 1okgA1 ASP 169 HB2 0.01 -0.04 0.01 -0.04 2.71 2.65 1okgA1 ASP 169 HB3 -0.01 0.05 0.07 -0.04 2.70 2.77 1okgA1 GLU 170 H -0.06 0.26 -0.46 -0.55 8.60 7.78 1okgA1 GLU 170 HA -0.13 0.10 0.51 -0.75 4.29 4.02 1okgA1 GLU 170 HB2 0.03 0.02 0.09 -0.04 2.09 2.19 1okgA1 GLU 170 HB3 0.00 0.02 0.08 -0.04 1.99 2.05 1okgA1 GLU 170 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 1okgA1 GLU 170 HG3 0.00 -0.13 -0.08 -0.04 2.34 2.10 1okgA1 ILE 171 H -0.26 0.25 -0.29 -0.55 8.25 7.40 1okgA1 ILE 171 HA -0.94 0.02 0.35 -0.75 4.18 2.86 1okgA1 ILE 171 HB -0.20 0.07 0.05 -0.04 1.89 1.76 1okgA1 ILE 171 HG12 -0.13 -0.02 -0.09 -0.04 1.49 1.21 1okgA1 ILE 171 HG13 -0.25 0.02 -0.12 -0.04 1.21 0.82 1okgA1 ILE 171 HG23 -0.15 0.05 -0.15 -0.04 0.93 0.63 1okgA1 ILE 171 HD13 -0.70 -0.02 -0.07 -0.04 0.88 0.05 1okgA1 PRO 172 HA -0.18 0.12 0.46 -0.51 4.44 4.33 1okgA1 PRO 172 HB2 -0.12 -0.13 -0.01 -0.04 2.28 1.98 1okgA1 PRO 172 HB3 -0.11 0.00 0.08 -0.04 2.02 1.96 1okgA1 PRO 172 HG2 -0.15 0.03 0.09 -0.04 2.03 1.96 1okgA1 PRO 172 HG3 -0.28 0.08 0.12 -0.04 2.03 1.92 1okgA1 PRO 172 HD2 -0.41 0.04 0.19 -0.04 3.68 3.45 1okgA1 PRO 172 HD3 -1.36 0.21 0.27 -0.04 3.65 2.73 1okgA1 PRO 173 HA -0.07 0.12 0.34 -0.51 4.44 4.32 1okgA1 PRO 173 HB2 -0.05 -0.03 0.01 -0.04 2.28 2.17 1okgA1 PRO 173 HB3 -0.05 0.02 0.08 -0.04 2.02 2.02 1okgA1 PRO 173 HG2 -0.05 -0.01 0.08 -0.04 2.03 2.00 1okgA1 PRO 173 HG3 -0.07 0.09 0.10 -0.04 2.03 2.10 1okgA1 PRO 173 HD2 -0.07 0.03 0.18 -0.04 3.68 3.77 1okgA1 PRO 173 HD3 -0.10 0.20 0.23 -0.04 3.65 3.94 1okgA1 GLN 174 H -0.06 0.02 -0.32 -0.55 8.47 7.58 1okgA1 GLN 174 HA -0.04 0.41 0.98 -0.75 4.36 4.95 1okgA1 GLN 174 HB2 -0.03 0.05 0.09 -0.04 2.15 2.21 1okgA1 GLN 174 HB3 -0.03 -0.08 -0.14 -0.04 2.02 1.72 1okgA1 GLN 174 HG2 -0.02 0.03 0.10 -0.04 2.40 2.47 1okgA1 GLN 174 HG3 -0.02 -0.04 0.01 -0.04 2.39 2.30 1okgA1 GLN 174 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.86 1okgA1 GLN 174 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.61 1okgA1 ALA 175 H -0.07 0.42 -0.34 -0.55 8.40 7.87 1okgA1 ALA 175 HA -0.03 -0.02 0.48 -0.75 4.34 4.01 1okgA1 ALA 175 HB3 -0.05 0.02 0.01 -0.04 1.41 1.34 1okgA1 ILE 176 H -0.12 0.10 0.16 -0.55 8.25 7.84 1okgA1 ILE 176 HA -0.17 0.16 0.73 -0.75 4.18 4.15 1okgA1 ILE 176 HB -0.92 -0.08 0.14 -0.04 1.89 0.99 1okgA1 ILE 176 HG12 -0.23 0.07 0.03 -0.04 1.49 1.32 1okgA1 ILE 176 HG13 -0.20 0.02 0.02 -0.04 1.21 1.00 1okgA1 ILE 176 HG23 -0.68 0.02 -0.09 -0.04 0.93 0.13 1okgA1 ILE 176 HD13 -0.29 -0.01 0.01 -0.04 0.88 0.54 1okgA1 ILE 177 H -0.07 0.29 0.11 -0.55 8.25 8.03 1okgA1 ILE 177 HA 0.09 0.30 0.93 -0.75 4.18 4.75 1okgA1 ILE 177 HB 0.00 -0.00 -0.03 -0.04 1.89 1.82 1okgA1 ILE 177 HG12 0.06 -0.02 -0.18 -0.04 1.49 1.30 1okgA1 ILE 177 HG13 -0.01 0.07 -0.53 -0.04 1.21 0.70 1okgA1 ILE 177 HG23 0.07 -0.03 -0.14 -0.04 0.93 0.79 1okgA1 ILE 177 HD13 -0.02 -0.00 -0.13 -0.04 0.88 0.68 1okgA1 THR 178 H 0.03 0.53 0.35 -0.55 8.28 8.64 1okgA1 THR 178 HA -0.10 0.30 1.06 -0.75 4.39 4.89 1okgA1 THR 178 HB -0.33 0.05 0.08 -0.04 4.32 4.08 1okgA1 THR 178 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.04 1okgA1 ASP 179 H -0.16 0.65 0.29 -0.55 8.40 8.64 1okgA1 ASP 179 HA 0.00 0.11 0.89 -0.75 4.63 4.87 1okgA1 ASP 179 HB2 0.08 0.05 -0.28 -0.04 2.71 2.52 1okgA1 ASP 179 HB3 0.04 0.04 -0.06 -0.04 2.70 2.67 1okgA1 ALA 180 H 0.02 0.40 0.29 -0.55 8.40 8.57 1okgA1 ALA 180 HA 0.00 0.48 0.45 -0.75 4.34 4.52 1okgA1 ALA 180 HB3 0.11 -0.05 0.02 -0.04 1.41 1.45 1okgA1 ARG 181 H 0.05 0.05 -0.19 -0.55 8.46 7.82 1okgA1 ARG 181 HA 0.14 -0.03 0.46 -0.75 4.34 4.15 1okgA1 ARG 181 HB2 0.07 0.09 -0.02 -0.04 1.90 2.01 1okgA1 ARG 181 HB3 0.08 -0.02 0.10 -0.04 1.80 1.91 1okgA1 ARG 181 HG2 0.11 -0.06 0.14 -0.04 1.67 1.82 1okgA1 ARG 181 HG3 0.09 -0.05 0.17 -0.04 1.67 1.83 1okgA1 ARG 181 HD2 0.08 0.01 0.03 -0.04 3.22 3.30 1okgA1 ARG 181 HD3 0.13 -0.02 0.09 -0.04 3.22 3.38 1okgA1 SER 182 H 0.05 0.06 0.20 -0.55 8.46 8.22 1okgA1 SER 182 HA -0.09 0.09 0.57 -0.75 4.49 4.31 1okgA1 SER 182 HB2 -0.06 0.04 0.15 -0.04 3.95 4.04 1okgA1 SER 182 HB3 -0.03 0.05 0.19 -0.04 3.93 4.09 1okgA1 ALA 183 H -0.07 0.16 0.18 -0.55 8.40 8.12 1okgA1 ALA 183 HA 0.00 0.16 0.40 -0.75 4.34 4.15 1okgA1 ALA 183 HB3 -0.05 0.04 0.09 -0.04 1.41 1.45 1okgA1 ASP 184 H -0.03 0.01 -0.18 -0.55 8.40 7.65 1okgA1 ASP 184 HA -0.02 0.16 0.31 -0.75 4.63 4.32 1okgA1 ASP 184 HB2 -0.08 -0.16 0.03 -0.04 2.71 2.46 1okgA1 ASP 184 HB3 -0.24 0.08 -0.12 -0.04 2.70 2.37 1okgA1 ARG 185 H 0.06 -0.02 -0.33 -0.55 8.46 7.62 1okgA1 ARG 185 HA 0.19 0.06 0.49 -0.75 4.34 4.32 1okgA1 ARG 185 HB2 0.08 0.06 0.08 -0.04 1.90 2.08 1okgA1 ARG 185 HB3 0.07 0.07 -0.00 -0.04 1.80 1.89 1okgA1 ARG 185 HG2 0.15 0.09 -0.06 -0.04 1.67 1.81 1okgA1 ARG 185 HG3 0.10 -0.10 -0.03 -0.04 1.67 1.59 1okgA1 ARG 185 HD2 0.09 -0.04 -0.00 -0.04 3.22 3.23 1okgA1 ARG 185 HD3 0.09 -0.17 0.09 -0.04 3.22 3.19 1okgA1 PHE 186 H 0.17 0.53 -0.10 -0.55 8.34 8.38 1okgA1 PHE 186 HA -0.09 0.05 0.23 -0.75 4.62 4.06 1okgA1 PHE 186 HB2 -0.10 -0.03 -0.07 -0.04 3.15 2.91 1okgA1 PHE 186 HB3 -0.07 0.03 0.07 -0.04 3.06 3.05 1okgA1 PHE 186 HD2 -0.17 -0.04 -0.18 -0.04 7.28 6.86 1okgA1 PHE 186 HE2 -0.36 -0.02 -0.20 -0.04 7.38 6.76 1okgA1 PHE 186 HZ -0.61 0.40 -0.07 -0.04 7.32 7.00 1okgA1 ALA 187 H 0.17 0.54 -0.27 -0.55 8.40 8.29 1okgA1 ALA 187 HA 0.07 0.10 0.42 -0.75 4.34 4.19 1okgA1 ALA 187 HB3 0.12 -0.04 0.05 -0.04 1.41 1.50 1okgA1 SER 188 H 0.03 0.28 -0.56 -0.55 8.46 7.66 1okgA1 SER 188 HA 0.08 -0.03 0.45 -0.75 4.49 4.24 1okgA1 SER 188 HB2 -0.06 0.26 0.08 -0.04 3.95 4.19 1okgA1 SER 188 HB3 0.18 0.00 0.20 -0.04 3.93 4.27 1okgA1 THR 189 H -0.13 0.02 0.20 -0.55 8.28 7.82 1okgA1 THR 189 HA -0.43 0.24 0.88 -0.75 4.39 4.33 1okgA1 THR 189 HB -1.58 0.04 0.02 -0.04 4.32 2.76 1okgA1 THR 189 HG23 -0.29 0.02 -0.02 -0.04 1.22 0.89 1okgA1 VAL 190 H -0.31 0.03 0.20 -0.55 8.24 7.60 1okgA1 VAL 190 HA -0.15 0.23 0.72 -0.75 4.13 4.17 1okgA1 VAL 190 HB -0.24 0.05 0.06 -0.04 2.12 1.95 1okgA1 VAL 190 HG13 -0.23 -0.00 -0.06 -0.04 0.97 0.63 1okgA1 VAL 190 HG23 -0.69 -0.01 -0.05 -0.04 0.95 0.16 1okgA1 ARG 191 H -0.19 -0.03 0.06 -0.55 8.46 7.75 1okgA1 ARG 191 HA -0.12 0.28 0.68 -0.75 4.34 4.43 1okgA1 ARG 191 HB2 -0.16 0.10 0.03 -0.04 1.90 1.83 1okgA1 ARG 191 HB3 -0.11 0.08 -0.08 -0.04 1.80 1.64 1okgA1 ARG 191 HG2 -0.02 0.11 -0.07 -0.04 1.67 1.65 1okgA1 ARG 191 HG3 -0.12 -0.22 0.02 -0.04 1.67 1.31 1okgA1 ARG 191 HD2 0.02 0.12 0.02 -0.04 3.22 3.33 1okgA1 ARG 191 HD3 -0.50 -0.17 -0.08 -0.04 3.22 2.42 1okgA1 PRO 192 HA -0.13 0.02 0.49 -0.51 4.44 4.31 1okgA1 PRO 192 HB2 0.02 0.07 -0.14 -0.04 2.28 2.19 1okgA1 PRO 192 HB3 0.05 0.02 -0.33 -0.04 2.02 1.73 1okgA1 PRO 192 HG2 -0.05 0.03 -0.10 -0.04 2.03 1.87 1okgA1 PRO 192 HG3 -0.01 0.13 -0.19 -0.04 2.03 1.92 1okgA1 PRO 192 HD2 -0.11 0.08 0.13 -0.04 3.68 3.74 1okgA1 PRO 192 HD3 -0.06 0.24 0.02 -0.04 3.65 3.81 1okgA1 TYR 193 H 0.07 0.09 0.16 -0.55 8.29 8.05 1okgA1 TYR 193 HA 0.01 0.25 0.79 -0.75 4.56 4.85 1okgA1 TYR 193 HB2 0.02 -0.09 -0.07 -0.04 3.06 2.87 1okgA1 TYR 193 HB3 -0.00 -0.15 0.07 -0.04 2.98 2.85 1okgA1 TYR 193 HD2 -0.02 -0.07 -0.08 -0.04 7.15 6.95 1okgA1 TYR 193 HE2 0.05 0.03 -0.03 -0.04 6.85 6.86 1okgA1 ALA 194 H 0.17 0.07 0.10 -0.55 8.40 8.19 1okgA1 ALA 194 HA 0.07 0.07 0.35 -0.75 4.34 4.07 1okgA1 ALA 194 HB3 0.09 0.01 0.06 -0.04 1.41 1.53 1okgA1 ALA 195 H 0.09 -0.01 0.22 -0.55 8.40 8.15 1okgA1 ALA 195 HA 0.05 0.18 0.43 -0.75 4.34 4.25 1okgA1 ALA 195 HB3 0.07 -0.02 0.11 -0.04 1.41 1.53 1okgA1 ASP 196 H 0.11 0.35 -0.20 -0.55 8.40 8.12 1okgA1 ASP 196 HA 0.15 -0.03 0.27 -0.75 4.63 4.26 1okgA1 ASP 196 HB2 0.16 0.02 0.07 -0.04 2.71 2.92 1okgA1 ASP 196 HB3 0.37 0.04 0.02 -0.04 2.70 3.09 1okgA1 LYS 197 H 0.04 0.07 0.09 -0.55 8.42 8.06 1okgA1 LYS 197 HA 0.01 0.27 0.71 -0.75 4.32 4.55 1okgA1 LYS 197 HB2 -0.07 -0.01 0.10 -0.04 1.87 1.85 1okgA1 LYS 197 HB3 -0.04 0.04 0.09 -0.04 1.79 1.85 1okgA1 LYS 197 HG2 -0.04 -0.01 0.02 -0.04 1.46 1.38 1okgA1 LYS 197 HG3 -0.01 0.07 -0.06 -0.04 1.46 1.41 1okgA1 LYS 197 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.64 1okgA1 LYS 197 HD3 0.01 0.17 -0.02 -0.04 1.68 1.81 1okgA1 LYS 197 HE2 -0.09 0.01 0.09 -0.04 2.99 2.96 1okgA1 LYS 197 HE3 -0.08 0.07 0.07 -0.04 2.99 3.01 1okgA1 PRO 199 HA 0.05 -0.16 0.01 -0.51 4.44 3.84 1okgA1 PRO 199 HB2 -0.03 0.25 -0.43 -0.04 2.28 2.02 1okgA1 PRO 199 HB3 -0.08 -0.13 -0.68 -0.04 2.02 1.09 1okgA1 PRO 199 HG2 -0.02 0.10 -0.27 -0.04 2.03 1.80 1okgA1 PRO 199 HG3 -0.05 -0.09 -0.48 -0.04 2.03 1.36 1okgA1 PRO 199 HD2 0.08 0.00 0.02 -0.04 3.68 3.74 1okgA1 PRO 199 HD3 0.03 0.09 0.95 -0.04 3.65 4.67 1okgA1 GLY 200 H -0.11 0.11 0.03 -0.55 8.43 7.92 1okgA1 GLY 200 HA2 -0.38 0.18 0.34 -0.51 4.01 3.65 1okgA1 GLY 200 HA3 -0.23 0.08 0.51 -0.51 4.01 3.86 1okgA1 HIS 201 H -0.91 0.30 0.20 -0.55 8.41 7.45 1okgA1 HIS 201 HA -1.83 0.03 0.61 -0.75 4.63 2.68 1okgA1 HIS 201 HB2 -0.52 -0.11 0.04 -0.04 3.26 2.64 1okgA1 HIS 201 HB3 -0.86 0.04 -0.12 -0.04 3.20 2.21 1okgA1 HIS 201 HD2 -0.28 0.32 -0.31 -0.04 6.97 6.66 1okgA1 HIS 201 HE1 -0.54 -0.02 -0.06 -0.04 7.75 7.10 1okgA1 ILE 202 H -0.26 0.03 0.05 -0.55 8.25 7.52 1okgA1 ILE 202 HA 0.06 0.08 0.58 -0.75 4.18 4.15 1okgA1 ILE 202 HB -0.06 -0.03 0.01 -0.04 1.89 1.76 1okgA1 ILE 202 HG12 -0.79 0.05 -0.04 -0.04 1.49 0.67 1okgA1 ILE 202 HG13 0.07 -0.10 0.02 -0.04 1.21 1.15 1okgA1 ILE 202 HG23 -0.18 0.06 -0.08 -0.04 0.93 0.69 1okgA1 ILE 202 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.71 1okgA1 GLU 203 H 0.09 0.11 0.16 -0.55 8.60 8.40 1okgA1 GLU 203 HA 0.05 0.06 0.33 -0.75 4.29 3.97 1okgA1 GLU 203 HB2 0.04 0.04 0.15 -0.04 2.09 2.28 1okgA1 GLU 203 HB3 0.04 0.00 0.11 -0.04 1.99 2.11 1okgA1 GLU 203 HG2 0.02 0.00 -0.10 -0.04 2.34 2.22 1okgA1 GLU 203 HG3 0.02 -0.03 0.07 -0.04 2.34 2.35 1okgA1 GLY 204 H 0.09 0.14 0.15 -0.55 8.43 8.27 1okgA1 GLY 204 HA2 0.04 -0.03 0.34 -0.51 4.01 3.86 1okgA1 GLY 204 HA3 0.02 0.14 0.60 -0.51 4.01 4.25 1okgA1 ALA 205 H 0.08 0.42 -0.41 -0.55 8.40 7.95 1okgA1 ALA 205 HA 0.01 0.16 0.34 -0.75 4.34 4.09 1okgA1 ALA 205 HB3 0.05 -0.05 -0.14 -0.04 1.41 1.23 1okgA1 ARG 206 H -0.04 0.64 0.43 -0.55 8.46 8.94 1okgA1 ARG 206 HA -0.11 0.12 0.91 -0.75 4.34 4.51 1okgA1 ARG 206 HB2 -0.06 -0.08 0.13 -0.04 1.90 1.85 1okgA1 ARG 206 HB3 -0.07 0.06 0.11 -0.04 1.80 1.87 1okgA1 ARG 206 HG2 -0.02 0.08 -0.04 -0.04 1.67 1.64 1okgA1 ARG 206 HG3 -0.04 0.09 0.17 -0.04 1.67 1.85 1okgA1 ARG 206 HD2 0.06 0.15 0.10 -0.04 3.22 3.48 1okgA1 ARG 206 HD3 0.02 0.00 0.03 -0.04 3.22 3.23 1okgA1 ASN 207 H -0.62 0.20 0.13 -0.55 8.53 7.69 1okgA1 ASN 207 HA -0.56 0.09 0.61 -0.75 4.76 4.15 1okgA1 ASN 207 HB2 -2.80 0.02 0.06 -0.04 2.88 0.12 1okgA1 ASN 207 HB3 -0.77 0.01 0.13 -0.04 2.79 2.12 1okgA1 ASN 207 HD21 -0.20 0.34 -0.20 -0.04 7.03 6.93 1okgA1 ASN 207 HD22 -0.37 0.30 0.08 -0.04 7.74 7.70 1okgA1 LEU 208 H -0.22 0.60 0.16 -0.55 8.37 8.36 1okgA1 LEU 208 HA -0.16 0.22 0.61 -0.75 4.35 4.27 1okgA1 LEU 208 HB2 -0.12 0.10 -0.14 -0.04 1.64 1.44 1okgA1 LEU 208 HB3 -0.13 -0.13 0.04 -0.04 1.64 1.38 1okgA1 LEU 208 HG 0.11 -0.13 -0.21 -0.04 1.64 1.37 1okgA1 LEU 208 HD13 -0.02 0.04 -0.23 -0.04 0.93 0.68 1okgA1 LEU 208 HD23 0.10 -0.00 -0.12 -0.04 0.89 0.82 1okgA1 PRO 209 HA -0.09 0.30 0.21 -0.51 4.44 4.36 1okgA1 PRO 209 HB2 -0.20 -0.08 0.10 -0.04 2.28 2.06 1okgA1 PRO 209 HB3 -0.17 -0.16 0.08 -0.04 2.02 1.73 1okgA1 PRO 209 HG2 -0.16 -0.01 0.06 -0.04 2.03 1.87 1okgA1 PRO 209 HG3 -0.18 0.14 -0.01 -0.04 2.03 1.95 1okgA1 PRO 209 HD2 -0.18 0.12 0.05 -0.04 3.68 3.63 1okgA1 PRO 209 HD3 -0.24 0.25 -0.37 -0.04 3.65 3.25 1okgA1 TYR 210 H 0.10 0.52 0.33 -0.55 8.29 8.69 1okgA1 TYR 210 HA 0.09 0.15 0.33 -0.75 4.56 4.38 1okgA1 TYR 210 HB2 0.13 -0.02 0.09 -0.04 3.06 3.22 1okgA1 TYR 210 HB3 0.07 0.07 0.17 -0.04 2.98 3.26 1okgA1 TYR 210 HD2 0.04 0.13 -0.09 -0.04 7.15 7.19 1okgA1 TYR 210 HE2 0.03 -0.04 -0.00 -0.04 6.85 6.80 1okgA1 THR 211 H -0.79 0.06 -0.23 -0.55 8.28 6.77 1okgA1 THR 211 HA -0.28 0.04 0.35 -0.75 4.39 3.74 1okgA1 THR 211 HB -0.23 0.06 0.05 -0.04 4.32 4.16 1okgA1 THR 211 HG23 -0.67 -0.01 0.04 -0.04 1.22 0.53 1okgA1 SER 212 H -0.29 0.39 -0.51 -0.55 8.46 7.50 1okgA1 SER 212 HA -0.16 0.01 0.31 -0.75 4.49 3.90 1okgA1 SER 212 HB2 -0.19 -0.03 0.07 -0.04 3.95 3.75 1okgA1 SER 212 HB3 -0.25 0.01 0.08 -0.04 3.93 3.72 1okgA1 HIS 213 H -0.21 0.43 -0.40 -0.55 8.41 7.69 1okgA1 HIS 213 HA -0.03 0.11 0.58 -0.75 4.63 4.53 1okgA1 HIS 213 HB2 -0.01 0.02 -0.02 -0.04 3.26 3.22 1okgA1 HIS 213 HB3 -0.05 -0.07 0.13 -0.04 3.20 3.16 1okgA1 HIS 213 HD2 0.10 -0.03 0.02 -0.04 6.97 7.02 1okgA1 HIS 213 HE1 0.03 0.08 -0.16 -0.04 7.75 7.65 1okgA1 LEU 214 H -0.03 0.59 -0.29 -0.55 8.37 8.10 1okgA1 LEU 214 HA 0.00 0.17 0.98 -0.75 4.35 4.74 1okgA1 LEU 214 HB2 0.00 0.04 0.03 -0.04 1.64 1.67 1okgA1 LEU 214 HB3 0.03 -0.07 -0.06 -0.04 1.64 1.50 1okgA1 LEU 214 HG 0.12 0.12 -0.11 -0.04 1.64 1.73 1okgA1 LEU 214 HD13 0.20 -0.05 -0.15 -0.04 0.93 0.89 1okgA1 LEU 214 HD23 0.07 0.00 -0.32 -0.04 0.89 0.61 1okgA1 VAL 215 H -0.01 0.65 0.28 -0.55 8.24 8.61 1okgA1 VAL 215 HA -0.02 0.19 0.83 -0.75 4.13 4.37 1okgA1 VAL 215 HB -0.01 -0.03 -0.06 -0.04 2.12 1.98 1okgA1 VAL 215 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 1okgA1 VAL 215 HG23 -0.02 -0.02 -0.17 -0.04 0.95 0.70 1okgA1 THR 216 H -0.01 0.19 0.04 -0.55 8.28 7.95 1okgA1 THR 216 HA 0.00 0.14 0.20 -0.75 4.39 3.98 1okgA1 THR 216 HB -0.00 -0.02 -0.06 -0.04 4.32 4.20 1okgA1 THR 216 HG23 -0.01 0.01 0.08 -0.04 1.22 1.26 1okgA1 ARG 217 H -0.01 0.31 0.04 -0.55 8.46 8.25 1okgA1 ARG 217 HA -0.01 -0.01 0.47 -0.75 4.34 4.04 1okgA1 ARG 217 HB2 -0.01 -0.03 0.04 -0.04 1.90 1.86 1okgA1 ARG 217 HB3 -0.01 0.01 0.17 -0.04 1.80 1.93 1okgA1 ARG 217 HG2 -0.01 0.03 -0.25 -0.04 1.67 1.40 1okgA1 ARG 217 HG3 -0.01 -0.02 -0.02 -0.04 1.67 1.58 1okgA1 ARG 217 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.15 1okgA1 ARG 217 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.14 1okgA1 GLY 218 H -0.00 0.17 0.27 -0.55 8.43 8.32 1okgA1 GLY 218 HA2 -0.00 0.01 0.34 -0.51 4.01 3.85 1okgA1 GLY 218 HA3 -0.00 0.11 0.82 -0.51 4.01 4.43 1okgA1 ASP 219 H 0.01 0.15 0.04 -0.55 8.40 8.05 1okgA1 ASP 219 HA 0.02 0.23 0.59 -0.75 4.63 4.71 1okgA1 ASP 219 HB2 0.03 0.01 0.18 -0.04 2.71 2.88 1okgA1 ASP 219 HB3 0.02 0.02 0.03 -0.04 2.70 2.73 1okgA1 GLY 220 H 0.02 0.37 -0.49 -0.55 8.43 7.79 1okgA1 GLY 220 HA2 0.05 0.04 0.37 -0.51 4.01 3.96 1okgA1 GLY 220 HA3 0.05 0.00 0.28 -0.51 4.01 3.83 1okgA1 LYS 221 H 0.05 0.07 0.05 -0.55 8.42 8.03 1okgA1 LYS 221 HA 0.02 0.20 0.53 -0.75 4.32 4.31 1okgA1 LYS 221 HB2 0.05 -0.05 -0.17 -0.04 1.87 1.66 1okgA1 LYS 221 HB3 0.02 0.04 -0.15 -0.04 1.79 1.67 1okgA1 LYS 221 HG2 0.06 -0.08 0.04 -0.04 1.46 1.44 1okgA1 LYS 221 HG3 0.07 0.02 -0.08 -0.04 1.46 1.43 1okgA1 LYS 221 HD2 0.02 -0.04 -0.22 -0.04 1.69 1.41 1okgA1 LYS 221 HD3 0.03 0.02 -0.08 -0.04 1.68 1.60 1okgA1 LYS 221 HE2 0.00 0.07 -0.20 -0.04 2.99 2.81 1okgA1 LYS 221 HE3 0.00 -0.05 -0.48 -0.04 2.99 2.43 1okgA1 VAL 222 H -0.00 0.70 0.45 -0.55 8.24 8.84 1okgA1 VAL 222 HA -0.01 -0.02 0.75 -0.75 4.13 4.10 1okgA1 VAL 222 HB -0.02 0.02 0.10 -0.04 2.12 2.18 1okgA1 VAL 222 HG13 -0.04 0.03 0.07 -0.04 0.97 0.99 1okgA1 VAL 222 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.87 1okgA1 LEU 223 H -0.11 0.04 0.16 -0.55 8.37 7.92 1okgA1 LEU 223 HA -0.09 0.17 0.77 -0.75 4.35 4.44 1okgA1 LEU 223 HB2 -0.20 -0.10 0.15 -0.04 1.64 1.45 1okgA1 LEU 223 HB3 -0.20 0.26 0.12 -0.04 1.64 1.77 1okgA1 LEU 223 HG -0.41 -0.19 0.09 -0.04 1.64 1.10 1okgA1 LEU 223 HD13 -0.96 -0.00 0.02 -0.04 0.93 -0.05 1okgA1 LEU 223 HD23 -0.45 0.03 0.00 -0.04 0.89 0.42 1okgA1 ARG 224 H -0.03 0.77 0.35 -0.55 8.46 9.00 1okgA1 ARG 224 HA -0.03 -0.01 0.55 -0.75 4.34 4.10 1okgA1 ARG 224 HB2 0.00 0.09 -0.02 -0.04 1.90 1.94 1okgA1 ARG 224 HB3 -0.01 -0.16 0.08 -0.04 1.80 1.67 1okgA1 ARG 224 HG2 -0.02 -0.10 -0.19 -0.04 1.67 1.33 1okgA1 ARG 224 HG3 -0.01 0.00 -0.72 -0.04 1.67 0.91 1okgA1 ARG 224 HD2 -0.02 0.42 -0.08 -0.04 3.22 3.49 1okgA1 ARG 224 HD3 -0.00 -0.08 -0.05 -0.04 3.22 3.05 1okgA1 SER 225 H -0.02 0.06 0.12 -0.55 8.46 8.06 1okgA1 SER 225 HA -0.04 0.16 0.40 -0.75 4.49 4.26 1okgA1 SER 225 HB2 -0.03 0.00 0.17 -0.04 3.95 4.05 1okgA1 SER 225 HB3 -0.02 0.09 0.15 -0.04 3.93 4.10 1okgA1 GLU 226 H -0.03 0.16 0.18 -0.55 8.60 8.37 1okgA1 GLU 226 HA -0.03 0.17 0.42 -0.75 4.29 4.09 1okgA1 GLU 226 HB2 0.01 0.09 0.11 -0.04 2.09 2.26 1okgA1 GLU 226 HB3 -0.02 -0.06 0.17 -0.04 1.99 2.05 1okgA1 GLU 226 HG2 -0.03 -0.04 -0.18 -0.04 2.34 2.04 1okgA1 GLU 226 HG3 -0.02 0.01 -0.11 -0.04 2.34 2.18 1okgA1 GLU 227 H -0.07 0.05 -0.05 -0.55 8.60 7.98 1okgA1 GLU 227 HA -0.20 0.21 0.56 -0.75 4.29 4.11 1okgA1 GLU 227 HB2 -0.10 -0.02 0.10 -0.04 2.09 2.03 1okgA1 GLU 227 HB3 -0.16 0.00 -0.04 -0.04 1.99 1.76 1okgA1 GLU 227 HG2 -0.11 0.01 0.00 -0.04 2.34 2.20 1okgA1 GLU 227 HG3 -0.60 0.03 0.01 -0.04 2.34 1.74 1okgA1 GLU 228 H -0.07 -0.02 -0.31 -0.55 8.60 7.65 1okgA1 GLU 228 HA 0.05 0.09 0.45 -0.75 4.29 4.12 1okgA1 GLU 228 HB2 -0.01 -0.07 0.06 -0.04 2.09 2.02 1okgA1 GLU 228 HB3 0.02 0.12 -0.09 -0.04 1.99 1.99 1okgA1 GLU 228 HG2 0.05 0.09 0.04 -0.04 2.34 2.47 1okgA1 GLU 228 HG3 0.03 -0.05 0.02 -0.04 2.34 2.31 1okgA1 ILE 229 H -0.02 0.42 -0.22 -0.55 8.25 7.88 1okgA1 ILE 229 HA 0.19 0.05 0.39 -0.75 4.18 4.05 1okgA1 ILE 229 HB -0.03 0.05 0.10 -0.04 1.89 1.97 1okgA1 ILE 229 HG12 0.10 -0.06 0.06 -0.04 1.49 1.54 1okgA1 ILE 229 HG13 0.03 -0.05 -0.06 -0.04 1.21 1.09 1okgA1 ILE 229 HG23 -0.14 -0.00 -0.12 -0.04 0.93 0.63 1okgA1 ILE 229 HD13 -0.13 -0.01 -0.03 -0.04 0.88 0.67 1okgA1 ARG 230 H -0.05 0.45 -0.19 -0.55 8.46 8.11 1okgA1 ARG 230 HA 0.02 0.05 0.40 -0.75 4.34 4.05 1okgA1 ARG 230 HB2 -0.06 0.08 0.16 -0.04 1.90 2.05 1okgA1 ARG 230 HB3 -0.14 0.02 0.08 -0.04 1.80 1.72 1okgA1 ARG 230 HG2 0.01 0.01 -0.06 -0.04 1.67 1.59 1okgA1 ARG 230 HG3 -0.00 0.02 0.05 -0.04 1.67 1.70 1okgA1 ARG 230 HD2 -0.04 -0.08 -0.00 -0.04 3.22 3.05 1okgA1 ARG 230 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1okgA1 HIS 231 H -0.08 0.42 -0.25 -0.55 8.41 7.95 1okgA1 HIS 231 HA 0.02 0.02 0.42 -0.75 4.63 4.34 1okgA1 HIS 231 HB2 0.01 0.06 0.20 -0.04 3.26 3.49 1okgA1 HIS 231 HB3 0.00 -0.03 0.01 -0.04 3.20 3.13 1okgA1 HIS 231 HD2 0.01 0.04 -0.04 -0.04 6.97 6.93 1okgA1 HIS 231 HE1 0.00 -0.09 -0.07 -0.04 7.75 7.55 1okgA1 ASN 232 H 0.12 0.50 -0.14 -0.55 8.53 8.47 1okgA1 ASN 232 HA 0.03 -0.03 0.38 -0.75 4.76 4.38 1okgA1 ASN 232 HB2 0.23 0.11 0.14 -0.04 2.88 3.33 1okgA1 ASN 232 HB3 0.00 -0.07 -0.10 -0.04 2.79 2.58 1okgA1 ASN 232 HD21 -0.06 0.35 -0.22 -0.04 7.03 7.06 1okgA1 ASN 232 HD22 0.04 -0.14 -0.33 -0.04 7.74 7.28 1okgA1 ILE 233 H 0.13 0.51 -0.24 -0.55 8.25 8.10 1okgA1 ILE 233 HA 0.13 -0.04 0.05 -0.75 4.18 3.57 1okgA1 ILE 233 HB 0.07 0.12 0.11 -0.04 1.89 2.15 1okgA1 ILE 233 HG12 0.15 -0.06 -0.05 -0.04 1.49 1.49 1okgA1 ILE 233 HG13 0.16 0.02 -0.04 -0.04 1.21 1.30 1okgA1 ILE 233 HG23 0.08 -0.02 0.01 -0.04 0.93 0.96 1okgA1 ILE 233 HD13 0.01 -0.04 -0.19 -0.04 0.88 0.62 1okgA1 THR 235 HA 0.01 -0.12 0.32 -0.75 4.39 3.85 1okgA1 THR 235 HB -0.03 -0.12 0.10 -0.04 4.32 4.23 1okgA1 THR 235 HG23 -0.01 0.02 0.10 -0.04 1.22 1.30 1okgA1 VAL 236 H 0.05 0.57 0.80 -0.55 8.24 9.11 1okgA1 VAL 236 HA 0.03 0.18 0.97 -0.75 4.13 4.56 1okgA1 VAL 236 HB 0.07 -0.10 0.12 -0.04 2.12 2.18 1okgA1 VAL 236 HG13 -0.08 -0.03 -0.32 -0.04 0.97 0.50 1okgA1 VAL 236 HG23 0.07 0.02 -0.05 -0.04 0.95 0.94 1okgA1 VAL 237 H 0.08 0.26 -0.07 -0.55 8.24 7.96 1okgA1 VAL 237 HA 0.26 0.10 0.99 -0.75 4.13 4.73 1okgA1 VAL 237 HB 0.07 0.01 -0.17 -0.04 2.12 1.99 1okgA1 VAL 237 HG13 0.09 -0.01 -0.45 -0.04 0.97 0.56 1okgA1 VAL 237 HG23 0.02 0.05 -0.10 -0.04 0.95 0.88 1okgA1 GLN 238 H 0.15 0.14 0.15 -0.55 8.47 8.36 1okgA1 GLN 238 HA 0.07 0.01 0.20 -0.75 4.36 3.89 1okgA1 GLN 238 HB2 0.05 0.84 0.88 -0.04 2.15 3.88 1okgA1 GLN 238 HB3 0.04 -0.06 0.08 -0.04 2.02 2.04 1okgA1 GLN 238 HG2 0.03 -0.06 0.04 -0.04 2.40 2.37 1okgA1 GLN 238 HG3 0.04 -0.07 0.04 -0.04 2.39 2.36 1okgA1 GLN 238 HE21 0.04 -0.00 -0.06 -0.04 6.97 6.90 1okgA1 GLN 238 HE22 0.04 -0.06 -0.03 -0.04 7.69 7.60 1okgA1 ALA 244 HA -0.01 -0.00 0.18 -0.75 4.34 3.76 1okgA1 ALA 244 HB3 0.01 -0.02 0.02 -0.04 1.41 1.37 1okgA1 ASP 245 H -0.00 0.16 0.06 -0.55 8.40 8.07 1okgA1 ASP 245 HA -0.05 0.54 1.00 -0.75 4.63 5.37 1okgA1 ASP 245 HB2 -0.01 0.04 -0.07 -0.04 2.71 2.64 1okgA1 ASP 245 HB3 0.02 -0.06 0.17 -0.04 2.70 2.78 1okgA1 LEU 246 H -0.12 0.71 0.16 -0.55 8.37 8.57 1okgA1 LEU 246 HA -0.38 0.11 0.49 -0.75 4.35 3.82 1okgA1 LEU 246 HB2 -0.25 0.08 -0.04 -0.04 1.64 1.40 1okgA1 LEU 246 HB3 -0.55 -0.05 0.11 -0.04 1.64 1.10 1okgA1 LEU 246 HG -0.71 -0.02 -0.13 -0.04 1.64 0.74 1okgA1 LEU 246 HD13 -0.13 0.01 -0.14 -0.04 0.93 0.64 1okgA1 LEU 246 HD23 -0.28 0.01 -0.07 -0.04 0.89 0.50 1okgA1 SER 247 H 0.02 0.21 -0.41 -0.55 8.46 7.73 1okgA1 SER 247 HA 0.05 0.04 -0.30 -0.75 4.49 3.53 1okgA1 SER 247 HB2 0.05 0.01 0.01 -0.04 3.95 3.97 1okgA1 SER 247 HB3 -0.01 0.13 0.01 -0.04 3.93 4.02 1okgA1 SER 248 H 0.26 0.05 -0.31 -0.55 8.46 7.91 1okgA1 SER 248 HA 0.53 0.21 0.87 -0.75 4.49 5.35 1okgA1 SER 248 HB2 0.28 -0.02 0.05 -0.04 3.95 4.22 1okgA1 SER 248 HB3 0.30 -0.01 0.07 -0.04 3.93 4.24 1okgA1 PHE 249 H 0.56 0.22 -0.25 -0.55 8.34 8.32 1okgA1 PHE 249 HA 0.23 0.11 0.64 -0.75 4.62 4.85 1okgA1 PHE 249 HB2 0.32 0.16 0.06 -0.04 3.15 3.64 1okgA1 PHE 249 HB3 0.48 -0.03 -0.09 -0.04 3.06 3.38 1okgA1 PHE 249 HD2 0.22 -0.10 -0.10 -0.04 7.28 7.27 1okgA1 PHE 249 HE2 0.10 0.13 -0.01 -0.04 7.38 7.56 1okgA1 PHE 249 HZ 0.09 -0.06 0.04 -0.04 7.32 7.34 1okgA1 VAL 250 H 0.34 0.65 0.30 -0.55 8.24 8.98 1okgA1 VAL 250 HA 0.38 0.18 0.77 -0.75 4.13 4.72 1okgA1 VAL 250 HB 0.18 0.00 0.05 -0.04 2.12 2.31 1okgA1 VAL 250 HG13 0.25 -0.03 -0.28 -0.04 0.97 0.87 1okgA1 VAL 250 HG23 0.23 0.02 -0.18 -0.04 0.95 0.97 1okgA1 PHE 251 H 0.43 0.85 0.14 -0.55 8.34 9.21 1okgA1 PHE 251 HA 0.14 0.07 0.76 -0.75 4.62 4.83 1okgA1 PHE 251 HB2 0.09 0.25 0.06 -0.04 3.15 3.51 1okgA1 PHE 251 HB3 0.07 -0.10 -0.09 -0.04 3.06 2.89 1okgA1 PHE 251 HD2 0.16 -0.11 -0.40 -0.04 7.28 6.89 1okgA1 PHE 251 HE2 0.17 0.02 -0.21 -0.04 7.38 7.32 1okgA1 PHE 251 HZ 0.04 0.04 -0.12 -0.04 7.32 7.24 1okgA1 SER 252 H 0.06 0.45 0.16 -0.55 8.46 8.59 1okgA1 SER 252 HA 0.05 0.20 0.70 -0.75 4.49 4.69 1okgA1 SER 252 HB2 0.12 -0.10 0.11 -0.04 3.95 4.04 1okgA1 SER 252 HB3 0.27 0.06 -0.29 -0.04 3.93 3.93 1okgA1 GLY 254 HA2 0.23 -0.02 0.35 -0.51 4.01 4.07 1okgA1 GLY 254 HA3 0.14 0.07 0.24 -0.51 4.01 3.95 1okgA1 SER 255 H 0.03 -0.09 0.22 -0.55 8.46 8.08 1okgA1 SER 255 HA -0.03 0.30 0.87 -0.75 4.49 4.88 1okgA1 SER 255 HB2 0.06 -0.11 0.16 -0.04 3.95 4.03 1okgA1 SER 255 HB3 0.07 0.06 -0.21 -0.04 3.93 3.81 1okgA1 GLY 256 H -0.05 -0.11 0.14 -0.55 8.43 7.87 1okgA1 GLY 256 HA2 -0.14 -0.06 0.27 -0.51 4.01 3.57 1okgA1 GLY 256 HA3 -0.18 0.35 0.43 -0.51 4.01 4.10 1okgA1 VAL 257 H -0.07 -0.14 -0.14 -0.55 8.24 7.35 1okgA1 VAL 257 HA -0.15 0.34 0.88 -0.75 4.13 4.43 1okgA1 VAL 257 HB -0.12 -0.16 0.12 -0.04 2.12 1.91 1okgA1 VAL 257 HG13 -0.16 0.04 0.07 -0.04 0.97 0.88 1okgA1 VAL 257 HG23 -0.41 0.06 -0.14 -0.04 0.95 0.42 1okgA1 THR 258 H -0.09 0.02 0.11 -0.55 8.28 7.77 1okgA1 THR 258 HA -0.24 0.32 0.44 -0.75 4.39 4.15 1okgA1 THR 258 HB -0.70 -0.00 0.11 -0.04 4.32 3.70 1okgA1 THR 258 HG23 -0.24 0.03 0.08 -0.04 1.22 1.06 1okgA1 ALA 259 H -0.04 -0.01 -0.47 -0.55 8.40 7.33 1okgA1 ALA 259 HA 0.09 0.09 0.31 -0.75 4.34 4.08 1okgA1 ALA 259 HB3 0.03 0.01 -0.19 -0.04 1.41 1.22 1okgA1 CYS 260 H -0.02 0.27 -0.61 -0.55 8.50 7.58 1okgA1 CYS 260 HA 0.13 0.11 0.33 -0.75 4.58 4.40 1okgA1 CYS 260 HB2 0.04 0.15 -0.17 -0.04 2.97 2.95 1okgA1 CYS 260 HB3 0.26 0.11 -0.47 -0.04 2.97 2.83 1okgA1 ILE 261 H 0.05 0.28 -0.36 -0.55 8.25 7.67 1okgA1 ILE 261 HA 0.09 0.09 0.55 -0.75 4.18 4.16 1okgA1 ILE 261 HB 0.09 -0.05 -0.20 -0.04 1.89 1.69 1okgA1 ILE 261 HG12 0.11 -0.00 -0.09 -0.04 1.49 1.46 1okgA1 ILE 261 HG13 0.39 -0.01 -0.04 -0.04 1.21 1.51 1okgA1 ILE 261 HG23 0.11 0.10 -0.01 -0.04 0.93 1.09 1okgA1 ILE 261 HD13 0.12 -0.01 -0.11 -0.04 0.88 0.84 1okgA1 ASN 262 H 0.17 0.23 -0.20 -0.55 8.53 8.18 1okgA1 ASN 262 HA 0.15 0.03 0.38 -0.75 4.76 4.57 1okgA1 ASN 262 HB2 0.31 0.08 0.14 -0.04 2.88 3.37 1okgA1 ASN 262 HB3 0.52 0.05 -0.06 -0.04 2.79 3.25 1okgA1 ASN 262 HD21 0.06 0.41 0.03 -0.04 7.03 7.49 1okgA1 ASN 262 HD22 -0.04 -0.07 -0.06 -0.04 7.74 7.52 1okgA1 ILE 263 H 0.25 0.49 -0.17 -0.55 8.25 8.27 1okgA1 ILE 263 HA -0.19 0.06 0.39 -0.75 4.18 3.68 1okgA1 ILE 263 HB 0.27 0.02 0.03 -0.04 1.89 2.16 1okgA1 ILE 263 HG12 -0.25 0.04 -0.12 -0.04 1.49 1.12 1okgA1 ILE 263 HG13 0.21 0.02 -0.07 -0.04 1.21 1.33 1okgA1 ILE 263 HG23 0.07 0.02 -0.17 -0.04 0.93 0.81 1okgA1 ILE 263 HD13 -0.05 0.01 -0.17 -0.04 0.88 0.63 1okgA1 ALA 264 H 0.12 0.46 -0.25 -0.55 8.40 8.18 1okgA1 ALA 264 HA -0.42 0.08 0.45 -0.75 4.34 3.70 1okgA1 ALA 264 HB3 -0.43 -0.00 0.08 -0.04 1.41 1.01 1okgA1 LEU 265 H 0.04 0.73 -0.10 -0.55 8.37 8.50 1okgA1 LEU 265 HA 0.06 -0.04 0.51 -0.75 4.35 4.13 1okgA1 LEU 265 HB2 -0.15 0.10 0.11 -0.04 1.64 1.66 1okgA1 LEU 265 HB3 -0.16 -0.03 -0.03 -0.04 1.64 1.38 1okgA1 LEU 265 HG 0.02 0.03 0.01 -0.04 1.64 1.66 1okgA1 LEU 265 HD13 -0.39 -0.02 -0.07 -0.04 0.93 0.41 1okgA1 LEU 265 HD23 -0.36 -0.03 0.00 -0.04 0.89 0.46 1okgA1 VAL 266 H 0.05 0.52 -0.10 -0.55 8.24 8.16 1okgA1 VAL 266 HA 0.03 -0.02 0.45 -0.75 4.13 3.84 1okgA1 VAL 266 HB -0.06 0.13 0.07 -0.04 2.12 2.21 1okgA1 VAL 266 HG13 -0.09 0.04 -0.39 -0.04 0.97 0.49 1okgA1 VAL 266 HG23 0.14 0.01 -0.01 -0.04 0.95 1.04 1okgA1 HIS 267 H 0.17 0.50 -0.24 -0.55 8.41 8.29 1okgA1 HIS 267 HA 0.10 0.21 0.47 -0.75 4.63 4.65 1okgA1 HIS 267 HB2 0.29 0.10 0.17 -0.04 3.26 3.78 1okgA1 HIS 267 HB3 0.13 -0.02 0.18 -0.04 3.20 3.45 1okgA1 HIS 267 HD2 0.14 0.10 -0.50 -0.04 6.97 6.67 1okgA1 HIS 267 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 1okgA1 HIS 268 H 0.25 0.65 0.01 -0.55 8.41 8.77 1okgA1 HIS 268 HA 0.15 0.20 0.54 -0.75 4.63 4.77 1okgA1 HIS 268 HB2 0.06 0.01 0.23 -0.04 3.26 3.53 1okgA1 HIS 268 HB3 0.06 0.06 0.25 -0.04 3.20 3.52 1okgA1 HIS 268 HD2 0.01 0.01 -0.10 -0.04 6.97 6.85 1okgA1 HIS 268 HE1 0.07 0.22 0.14 -0.04 7.75 8.14 1okgA1 LEU 269 H 0.13 0.68 -0.09 -0.55 8.37 8.54 1okgA1 LEU 269 HA -0.00 -0.01 0.49 -0.75 4.35 4.07 1okgA1 LEU 269 HB2 0.03 0.08 0.09 -0.04 1.64 1.80 1okgA1 LEU 269 HB3 0.01 -0.08 0.17 -0.04 1.64 1.70 1okgA1 LEU 269 HG 0.06 0.26 0.06 -0.04 1.64 1.98 1okgA1 LEU 269 HD13 -0.00 -0.04 -0.08 -0.04 0.93 0.77 1okgA1 LEU 269 HD23 0.11 -0.05 -0.00 -0.04 0.89 0.90 1okgA1 GLY 270 H 0.01 0.48 -0.68 -0.55 8.43 7.68 1okgA1 GLY 270 HA2 -0.05 0.07 0.36 -0.51 4.01 3.87 1okgA1 GLY 270 HA3 -0.03 -0.00 0.55 -0.51 4.01 4.01 1okgA1 LEU 271 H -0.01 0.54 -0.05 -0.55 8.37 8.30 1okgA1 LEU 271 HA -0.03 0.23 0.62 -0.75 4.35 4.42 1okgA1 LEU 271 HB2 -0.01 0.03 0.07 -0.04 1.64 1.69 1okgA1 LEU 271 HB3 -0.04 -0.09 0.10 -0.04 1.64 1.57 1okgA1 LEU 271 HG -0.01 0.05 -0.19 -0.04 1.64 1.45 1okgA1 LEU 271 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.86 1okgA1 LEU 271 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.85 1okgA1 GLY 272 H -0.07 0.18 -0.34 -0.55 8.43 7.66 1okgA1 GLY 272 HA2 -0.07 0.03 0.20 -0.51 4.01 3.67 1okgA1 GLY 272 HA3 -0.06 -0.04 0.78 -0.51 4.01 4.18 1okgA1 HIS 273 H -0.01 0.05 -0.07 -0.55 8.41 7.84 1okgA1 HIS 273 HA 0.04 0.21 0.68 -0.75 4.63 4.80 1okgA1 HIS 273 HB2 -0.08 -0.00 -0.15 -0.04 3.26 2.99 1okgA1 HIS 273 HB3 -0.18 -0.07 0.12 -0.04 3.20 3.03 1okgA1 HIS 273 HD2 -0.02 -0.03 -0.07 -0.04 6.97 6.80 1okgA1 HIS 273 HE1 -0.11 -0.03 -0.09 -0.04 7.75 7.47 1okgA1 PRO 274 HA 0.10 0.13 0.41 -0.51 4.44 4.57 1okgA1 PRO 274 HB2 -0.64 -0.04 -0.11 -0.04 2.28 1.45 1okgA1 PRO 274 HB3 -0.24 0.02 -0.08 -0.04 2.02 1.68 1okgA1 PRO 274 HG2 -1.50 -0.04 -0.10 -0.04 2.03 0.34 1okgA1 PRO 274 HG3 -0.46 0.08 -0.13 -0.04 2.03 1.48 1okgA1 PRO 274 HD2 -0.35 0.10 0.05 -0.04 3.68 3.44 1okgA1 PRO 274 HD3 -0.21 0.07 -0.40 -0.04 3.65 3.08 1okgA1 TYR 275 H 0.23 0.38 0.22 -0.55 8.29 8.57 1okgA1 TYR 275 HA -0.17 0.23 0.61 -0.75 4.56 4.48 1okgA1 TYR 275 HB2 0.01 0.07 0.08 -0.04 3.06 3.18 1okgA1 TYR 275 HB3 -0.21 -0.12 -0.12 -0.04 2.98 2.50 1okgA1 TYR 275 HD2 -0.39 0.02 -0.20 -0.04 7.15 6.54 1okgA1 TYR 275 HE2 -0.22 -0.08 0.01 -0.04 6.85 6.53 1okgA1 LEU 276 H 0.22 0.43 0.38 -0.55 8.37 8.86 1okgA1 LEU 276 HA 0.03 0.23 0.94 -0.75 4.35 4.79 1okgA1 LEU 276 HB2 -0.73 0.09 0.06 -0.04 1.64 1.02 1okgA1 LEU 276 HB3 -0.60 0.03 0.19 -0.04 1.64 1.23 1okgA1 LEU 276 HG -0.40 -0.20 -0.34 -0.04 1.64 0.66 1okgA1 LEU 276 HD13 -0.27 0.02 -0.11 -0.04 0.93 0.52 1okgA1 LEU 276 HD23 -1.55 0.03 -0.01 -0.04 0.89 -0.68 1okgA1 TYR 277 H 0.18 0.69 0.10 -0.55 8.29 8.72 1okgA1 TYR 277 HA 0.11 0.30 0.84 -0.75 4.56 5.06 1okgA1 TYR 277 HB2 0.15 0.09 -0.02 -0.04 3.06 3.24 1okgA1 TYR 277 HB3 0.10 0.01 0.03 -0.04 2.98 3.08 1okgA1 TYR 277 HD2 0.11 0.18 -0.01 -0.04 7.15 7.39 1okgA1 TYR 277 HE2 0.16 -0.01 -0.05 -0.04 6.85 6.91 1okgA1 CYS 278 H 0.07 0.27 -0.08 -0.55 8.50 8.20 1okgA1 CYS 278 HA -0.27 0.06 0.22 -0.75 4.58 3.84 1okgA1 CYS 278 HB2 -0.32 0.07 0.05 -0.04 2.97 2.73 1okgA1 CYS 278 HB3 -0.14 -0.10 0.05 -0.04 2.97 2.75 1okgA1 GLY 279 H -0.18 0.09 -0.06 -0.55 8.43 7.73 1okgA1 GLY 279 HA2 -0.15 0.05 0.33 -0.51 4.01 3.73 1okgA1 GLY 279 HA3 -0.15 -0.02 0.30 -0.51 4.01 3.63 1okgA1 SER 280 H -2.10 0.05 -0.32 -0.55 8.46 5.55 1okgA1 SER 280 HA -0.43 0.08 0.22 -0.75 4.49 3.61 1okgA1 SER 280 HB2 -0.16 0.25 -0.72 -0.04 3.95 3.29 1okgA1 SER 280 HB3 -0.00 -0.27 -0.03 -0.04 3.93 3.59 1okgA1 TRP 281 H 0.24 0.10 0.15 -0.55 7.97 7.91 1okgA1 TRP 281 HA 0.11 0.02 0.20 -0.75 4.62 4.20 1okgA1 TRP 281 HB2 0.04 -0.04 0.10 -0.04 3.23 3.30 1okgA1 TRP 281 HB3 0.03 -0.01 0.17 -0.04 3.23 3.38 1okgA1 TRP 281 HD1 0.04 -0.09 -0.08 -0.04 7.22 7.05 1okgA1 TRP 281 HE1 0.02 0.07 -0.16 -0.04 10.20 10.09 1okgA1 TRP 281 HE3 -0.01 -0.11 -0.09 -0.04 7.59 7.34 1okgA1 TRP 281 HZ2 0.01 0.46 -0.21 -0.04 7.44 7.65 1okgA1 TRP 281 HZ3 0.07 -0.02 -0.36 -0.04 7.13 6.78 1okgA1 TRP 281 HH2 0.08 0.11 -0.22 -0.04 7.19 7.12 1okgA1 SER 282 H 0.09 0.59 0.10 -0.55 8.46 8.69 1okgA1 SER 282 HA -0.13 0.03 0.38 -0.75 4.49 4.00 1okgA1 SER 282 HB2 -0.07 0.27 0.13 -0.04 3.95 4.24 1okgA1 SER 282 HB3 0.00 -0.05 0.17 -0.04 3.93 4.02 1okgA1 GLU 283 H -0.07 0.36 -0.36 -0.55 8.60 7.98 1okgA1 GLU 283 HA -0.12 -0.02 0.28 -0.75 4.29 3.68 1okgA1 GLU 283 HB2 -0.06 -0.02 0.06 -0.04 2.09 2.03 1okgA1 GLU 283 HB3 0.03 0.03 -0.11 -0.04 1.99 1.90 1okgA1 GLU 283 HG2 -0.04 0.04 -0.25 -0.04 2.34 2.05 1okgA1 GLU 283 HG3 -0.07 -0.04 0.04 -0.04 2.34 2.23 1okgA1 TYR 284 H 0.15 0.63 -0.10 -0.55 8.29 8.42 1okgA1 TYR 284 HA -0.11 -0.02 0.23 -0.75 4.56 3.90 1okgA1 TYR 284 HB2 0.38 -0.01 -0.02 -0.04 3.06 3.37 1okgA1 TYR 284 HB3 0.07 0.01 0.02 -0.04 2.98 3.04 1okgA1 TYR 284 HD2 0.15 0.01 -0.19 -0.04 7.15 7.08 1okgA1 TYR 284 HE2 0.23 0.07 -0.07 -0.04 6.85 7.04 1okgA1 SER 285 H -0.56 0.63 -0.13 -0.55 8.46 7.85 1okgA1 SER 285 HA -0.51 0.06 0.23 -0.75 4.49 3.51 1okgA1 SER 285 HB2 -0.73 0.06 -0.03 -0.04 3.95 3.20 1okgA1 SER 285 HB3 -2.73 -0.06 -0.01 -0.04 3.93 1.08 1okgA1 GLY 286 H -0.32 0.26 -0.48 -0.55 8.43 7.35 1okgA1 GLY 286 HA2 -0.21 0.11 0.71 -0.51 4.01 4.11 1okgA1 GLY 286 HA3 -0.21 -0.02 0.34 -0.51 4.01 3.61 1okgA1 LEU 287 H -0.41 0.62 0.11 -0.55 8.37 8.14 1okgA1 LEU 287 HA -0.34 0.01 0.45 -0.75 4.35 3.72 1okgA1 LEU 287 HB2 -1.18 0.08 0.12 -0.04 1.64 0.62 1okgA1 LEU 287 HB3 -1.21 -0.04 -0.03 -0.04 1.64 0.32 1okgA1 LEU 287 HG -0.31 -0.00 0.08 -0.04 1.64 1.36 1okgA1 LEU 287 HD13 -0.33 -0.03 -0.04 -0.04 0.93 0.48 1okgA1 LEU 287 HD23 -0.22 0.00 0.06 -0.04 0.89 0.69 1okgA1 PHE 288 H -0.49 0.56 -0.22 -0.55 8.34 7.63 1okgA1 PHE 288 HA -0.17 0.16 0.89 -0.75 4.62 4.75 1okgA1 PHE 288 HB2 -0.37 0.04 0.05 -0.04 3.15 2.84 1okgA1 PHE 288 HB3 -0.20 -0.06 0.12 -0.04 3.06 2.87 1okgA1 PHE 288 HD2 -0.92 0.05 -0.08 -0.04 7.28 6.29 1okgA1 PHE 288 HE2 -0.36 -0.04 -0.06 -0.04 7.38 6.89 1okgA1 PHE 288 HZ -0.16 -0.06 -0.09 -0.04 7.32 6.97 1okgA1 ARG 289 H -0.13 0.29 -0.52 -0.55 8.46 7.55 1okgA1 ARG 289 HA -0.10 0.10 0.27 -0.75 4.34 3.85 1okgA1 ARG 289 HB2 -0.14 0.17 0.22 -0.04 1.90 2.11 1okgA1 ARG 289 HB3 -0.11 0.00 0.14 -0.04 1.80 1.79 1okgA1 ARG 289 HG2 -0.10 -0.01 -0.29 -0.04 1.67 1.23 1okgA1 ARG 289 HG3 -0.11 0.01 0.01 -0.04 1.67 1.55 1okgA1 ARG 289 HD2 -0.09 -0.01 0.02 -0.04 3.22 3.10 1okgA1 ARG 289 HD3 -0.09 -0.04 -0.05 -0.04 3.22 3.00 1okgA1 PRO 290 HA -0.07 0.10 0.44 -0.51 4.44 4.40 1okgA1 PRO 290 HB2 -0.02 0.01 0.04 -0.04 2.28 2.27 1okgA1 PRO 290 HB3 -0.04 -0.02 0.04 -0.04 2.02 1.96 1okgA1 PRO 290 HG2 -0.03 -0.01 0.05 -0.04 2.03 1.99 1okgA1 PRO 290 HG3 -0.06 0.02 0.04 -0.04 2.03 1.99 1okgA1 PRO 290 HD2 -0.02 0.08 -0.10 -0.04 3.68 3.60 1okgA1 PRO 290 HD3 -0.07 0.09 0.09 -0.04 3.65 3.72 1okgA1 PRO 291 HA -0.02 0.03 0.50 -0.51 4.44 4.45 1okgA1 PRO 291 HB2 -0.02 0.00 -0.05 -0.04 2.28 2.18 1okgA1 PRO 291 HB3 -0.03 -0.05 0.07 -0.04 2.02 1.97 1okgA1 PRO 291 HG2 0.02 0.19 0.05 -0.04 2.03 2.24 1okgA1 PRO 291 HG3 -0.02 -0.04 0.03 -0.04 2.03 1.96 1okgA1 PRO 291 HD2 0.02 0.11 -0.28 -0.04 3.68 3.48 1okgA1 PRO 291 HD3 -0.00 0.03 0.05 -0.04 3.65 3.68 1okgA1 ILE 292 H 0.02 0.46 -0.28 -0.55 8.25 7.90 1okgA1 ILE 292 HA 0.07 -0.05 0.33 -0.75 4.18 3.78 1okgA1 ILE 292 HB 0.02 0.23 0.09 -0.04 1.89 2.19 1okgA1 ILE 292 HG12 0.26 -0.09 -0.03 -0.04 1.49 1.59 1okgA1 ILE 292 HG13 0.11 -0.02 -0.00 -0.04 1.21 1.26 1okgA1 ILE 292 HG23 0.18 -0.02 0.03 -0.04 0.93 1.08 1okgA1 ILE 292 HD13 0.07 -0.03 -0.18 -0.04 0.88 0.71 1okgA1 ARG 294 HA -0.02 -0.10 0.35 -0.75 4.34 3.81 1okgA1 ARG 294 HB2 -0.02 0.06 0.10 -0.04 1.90 2.00 1okgA1 ARG 294 HB3 -0.02 -0.11 0.01 -0.04 1.80 1.64 1okgA1 ARG 294 HG2 -0.03 -0.04 0.10 -0.04 1.67 1.65 1okgA1 ARG 294 HG3 -0.04 0.32 0.10 -0.04 1.67 2.01 1okgA1 ARG 294 HD2 -0.02 -0.04 -0.04 -0.04 3.22 3.08 1okgA1 ARG 294 HD3 -0.02 -0.05 -0.00 -0.04 3.22 3.10 1okgA1 SER 295 H -0.00 0.66 -0.48 -0.55 8.46 8.09 1okgA1 SER 295 HA -0.03 -0.05 0.57 -0.75 4.49 4.23 1okgA1 SER 295 HB2 -0.01 -0.06 0.00 -0.04 3.95 3.84 1okgA1 SER 295 HB3 -0.01 -0.10 0.11 -0.04 3.93 3.89 1okgA1 ILE 296 H 0.03 0.60 0.26 -0.55 8.25 8.58 1okgA1 ILE 296 HA 0.16 0.01 0.51 -0.75 4.18 4.11 1okgA1 ILE 296 HB 0.05 0.04 0.05 -0.04 1.89 1.99 1okgA1 ILE 296 HG12 0.13 0.00 0.03 -0.04 1.49 1.62 1okgA1 ILE 296 HG13 0.09 0.01 0.09 -0.04 1.21 1.35 1okgA1 ILE 296 HG23 0.11 0.01 -0.07 -0.04 0.93 0.94 1okgA1 ILE 296 HD13 0.08 0.03 -0.04 -0.04 0.88 0.90 1okgA1 ILE 297 H 0.02 0.20 -0.20 -0.55 8.25 7.71 1okgA1 ILE 297 HA 0.04 0.04 0.28 -0.75 4.18 3.79 1okgA1 ILE 297 HB 0.00 0.05 0.07 -0.04 1.89 1.97 1okgA1 ILE 297 HG12 0.03 0.27 -0.33 -0.04 1.49 1.42 1okgA1 ILE 297 HG13 0.01 -0.05 -0.08 -0.04 1.21 1.04 1okgA1 ILE 297 HG23 0.04 -0.02 -0.25 -0.04 0.93 0.66 1okgA1 ILE 297 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.74 1okgA1 ASP 298 H -0.01 0.75 -0.10 -0.55 8.40 8.48 1okgA1 ASP 298 HA -0.02 -0.04 0.45 -0.75 4.63 4.27 1okgA1 ASP 298 HB2 -0.03 0.18 0.16 -0.04 2.71 2.99 1okgA1 ASP 298 HB3 -0.05 0.03 0.12 -0.04 2.70 2.75 1okgA1 ASP 299 H -0.14 0.81 -0.01 -0.55 8.40 8.51 1okgA1 ASP 299 HA -0.26 -0.05 0.48 -0.75 4.63 4.06 1okgA1 ASP 299 HB2 -0.65 0.11 0.20 -0.04 2.71 2.33 1okgA1 ASP 299 HB3 -1.16 -0.09 0.02 -0.04 2.70 1.43 1okgA1 TYR 300 H -0.05 0.69 -0.08 -0.55 8.29 8.30 1okgA1 TYR 300 HA 0.01 0.15 0.89 -0.75 4.56 4.86 1okgA1 TYR 300 HB2 -0.04 0.15 -0.01 -0.04 3.06 3.11 1okgA1 TYR 300 HB3 -0.03 -0.10 0.09 -0.04 2.98 2.90 1okgA1 TYR 300 HD2 -0.01 0.06 -0.01 -0.04 7.15 7.16 1okgA1 TYR 300 HE2 -0.02 -0.00 -0.01 -0.04 6.85 6.77 1okgA1 GLY 301 H 0.04 0.63 -0.03 -0.55 8.43 8.52 1okgA1 GLY 301 HA2 0.07 0.01 0.27 -0.51 4.01 3.85 1okgA1 GLY 301 HA3 0.10 0.05 0.38 -0.51 4.01 4.03 1okgA1 CYS 303 HA -0.05 0.05 0.15 -0.75 4.58 3.97 1okgA1 CYS 303 HB2 0.00 -0.16 -0.05 -0.04 2.97 2.72 1okgA1 CYS 303 HB3 -0.01 -0.03 0.03 -0.04 2.97 2.92 1okgA1 GLN 305 HA 0.02 0.08 0.20 -0.75 4.36 3.90 1okgA1 GLN 305 HB2 0.16 -0.06 0.16 -0.04 2.15 2.36 1okgA1 GLN 305 HB3 0.05 -0.04 0.08 -0.04 2.02 2.07 1okgA1 GLN 305 HG2 0.08 0.05 -0.15 -0.04 2.40 2.34 1okgA1 GLN 305 HG3 0.05 -0.08 -0.02 -0.04 2.39 2.30 1okgA1 GLN 305 HE21 -0.02 0.16 0.08 -0.04 6.97 7.15 1okgA1 GLN 305 HE22 -0.00 -0.04 0.05 -0.04 7.69 7.67 1okgA1 GLN 307 HA 0.00 -0.09 0.10 -0.75 4.36 3.61 1okgA1 GLN 307 HB2 0.00 -0.06 -0.14 -0.04 2.15 1.91 1okgA1 GLN 307 HB3 0.00 -0.09 0.02 -0.04 2.02 1.91 1okgA1 GLN 307 HG2 -0.01 0.01 0.13 -0.04 2.40 2.49 1okgA1 GLN 307 HG3 -0.01 -0.10 -0.08 -0.04 2.39 2.16 1okgA1 GLN 307 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.85 1okgA1 GLN 307 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.59 1okgA1 THR 308 H 0.01 0.46 0.31 -0.55 8.28 8.50 1okgA1 THR 308 HA 0.01 0.07 0.86 -0.75 4.39 4.57 1okgA1 THR 308 HB 0.01 -0.01 0.20 -0.04 4.32 4.48 1okgA1 THR 308 HG23 0.01 0.03 -0.01 -0.04 1.22 1.21 1okgA1 PRO 309 HA 0.01 0.10 0.61 -0.51 4.44 4.65 1okgA1 PRO 309 HB2 0.01 0.06 -0.05 -0.04 2.28 2.26 1okgA1 PRO 309 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 1okgA1 PRO 309 HG2 0.01 0.04 0.01 -0.04 2.03 2.05 1okgA1 PRO 309 HG3 0.01 -0.02 0.05 -0.04 2.03 2.03 1okgA1 PRO 309 HD2 0.01 0.10 0.26 -0.04 3.68 4.01 1okgA1 PRO 309 HD3 0.01 0.10 0.12 -0.04 3.65 3.83 1okgA1 SER 310 H 0.02 0.14 0.14 -0.55 8.46 8.22 1okgA1 SER 310 HA 0.02 0.20 0.54 -0.75 4.49 4.50 1okgA1 SER 310 HB2 0.04 0.02 0.09 -0.04 3.95 4.07 1okgA1 SER 310 HB3 0.06 -0.18 0.06 -0.04 3.93 3.83 1okgA1 LEU 311 H 0.01 0.25 0.02 -0.55 8.37 8.10 1okgA1 LEU 311 HA -0.02 0.11 0.74 -0.75 4.35 4.42 1okgA1 LEU 311 HB2 0.04 0.07 -0.06 -0.04 1.64 1.66 1okgA1 LEU 311 HB3 0.02 -0.00 0.14 -0.04 1.64 1.75 1okgA1 LEU 311 HG 0.02 -0.03 -0.05 -0.04 1.64 1.54 1okgA1 LEU 311 HD13 0.01 -0.02 -0.34 -0.04 0.93 0.54 1okgA1 LEU 311 HD23 0.03 0.06 -0.21 -0.04 0.89 0.73 1okgA1 GLY 312 H -0.03 0.11 -0.12 -0.55 8.43 7.85 1okgA1 GLY 312 HA2 -0.78 0.17 0.29 -0.51 4.01 3.18 1okgA1 GLY 312 HA3 -0.16 -0.04 0.28 -0.51 4.01 3.58 1okgA1 ASP 313 H -0.10 -0.02 -0.37 -0.55 8.40 7.37 1okgA1 ASP 313 HA -0.06 0.16 0.74 -0.75 4.63 4.71 1okgA1 ASP 313 HB2 -0.04 -0.03 0.00 -0.04 2.71 2.61 1okgA1 ASP 313 HB3 -0.03 0.01 0.07 -0.04 2.70 2.72 1okgA1 ASN 314 H -0.08 0.53 -0.19 -0.55 8.53 8.25 1okgA1 ASN 314 HA 0.03 0.03 0.58 -0.75 4.76 4.65 1okgA1 ASN 314 HB2 0.07 0.17 0.12 -0.04 2.88 3.19 1okgA1 ASN 314 HB3 0.08 0.05 0.13 -0.04 2.79 3.00 1okgA1 ASN 314 HD21 0.02 -0.15 0.00 -0.04 7.03 6.86 1okgA1 ASN 314 HD22 0.04 0.69 0.12 -0.04 7.74 8.55 1okgA1 PRO 315 HA 0.07 -0.00 0.50 -0.51 4.44 4.50 1okgA1 PRO 315 HB2 0.03 0.04 0.03 -0.04 2.28 2.35 1okgA1 PRO 315 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 1okgA1 PRO 315 HG2 0.03 0.04 0.11 -0.04 2.03 2.16 1okgA1 PRO 315 HG3 0.03 0.00 0.10 -0.04 2.03 2.13 1okgA1 PRO 315 HD2 0.05 0.14 0.22 -0.04 3.68 4.05 1okgA1 PRO 315 HD3 0.04 0.09 0.24 -0.04 3.65 3.98 1okgA1 LYS 316 H 0.02 0.02 0.15 -0.55 8.42 8.07 1okgA1 LYS 316 HA -0.34 0.19 0.58 -0.75 4.32 3.99 1okgA1 LYS 316 HB2 -0.06 -0.15 0.08 -0.04 1.87 1.71 1okgA1 LYS 316 HB3 -0.13 0.18 0.04 -0.04 1.79 1.84 1okgA1 LYS 316 HG2 -0.30 0.07 0.03 -0.04 1.46 1.22 1okgA1 LYS 316 HG3 -0.04 -0.11 0.07 -0.04 1.46 1.35 1okgA1 LYS 316 HD2 -0.13 0.15 0.07 -0.04 1.69 1.74 1okgA1 LYS 316 HD3 -0.10 0.01 0.03 -0.04 1.68 1.58 1okgA1 LYS 316 HE2 -0.03 -0.08 0.03 -0.04 2.99 2.87 1okgA1 LYS 316 HE3 -0.05 -0.04 0.04 -0.04 2.99 2.89 1okgA1 ALA 317 H -0.13 0.72 0.19 -0.55 8.40 8.63 1okgA1 ALA 317 HA -0.02 -0.01 0.39 -0.75 4.34 3.94 1okgA1 ALA 317 HB3 -0.03 0.04 -0.08 -0.04 1.41 1.30 1okgA1 ASN 318 H -0.01 0.22 0.03 -0.55 8.53 8.23 1okgA1 ASN 318 HA -0.02 0.15 0.65 -0.75 4.76 4.78 1okgA1 ASN 318 HB2 -0.02 0.18 -0.09 -0.04 2.88 2.92 1okgA1 ASN 318 HB3 -0.01 -0.02 0.13 -0.04 2.79 2.85 1okgA1 ASN 318 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.94 1okgA1 ASN 318 HD22 -0.01 0.08 -0.02 -0.04 7.74 7.75 1okgA1 LEU 319 H -0.01 0.24 0.01 -0.55 8.37 8.06 1okgA1 LEU 319 HA -0.00 0.15 0.36 -0.75 4.35 4.10 1okgA1 LEU 319 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.65 1okgA1 LEU 319 HB3 -0.00 0.04 0.03 -0.04 1.64 1.67 1okgA1 LEU 319 HG 0.00 0.02 0.02 -0.04 1.64 1.63 1okgA1 LEU 319 HD13 -0.00 0.02 -0.18 -0.04 0.93 0.73 1okgA1 LEU 319 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 1okgA1 ASP 320 H -0.01 0.03 -0.32 -0.55 8.40 7.56 1okgA1 ASP 320 HA -0.00 0.14 0.67 -0.75 4.63 4.68 1okgA1 ASP 320 HB2 -0.01 0.00 -0.02 -0.04 2.71 2.64 1okgA1 ASP 320 HB3 -0.00 0.01 0.03 -0.04 2.70 2.70 1okgA1 THR 321 H -0.00 0.35 -0.29 -0.55 8.28 7.79 1okgA1 THR 321 HA -0.00 0.25 0.81 -0.75 4.39 4.69 1okgA1 THR 321 HB 0.00 0.00 0.10 -0.04 4.32 4.38 1okgA1 THR 321 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.99 1okgA1 THR 323 HA 0.00 -0.10 0.30 -0.75 4.39 3.84 1okgA1 THR 323 HB 0.00 0.01 0.12 -0.04 4.32 4.41 1okgA1 THR 323 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.13 1okgA1 LEU 324 H 0.00 0.03 0.11 -0.55 8.37 7.97 1okgA1 LEU 324 HA 0.01 0.20 0.57 -0.75 4.35 4.38 1okgA1 LEU 324 HB2 0.01 -0.08 -0.04 -0.04 1.64 1.48 1okgA1 LEU 324 HB3 0.01 0.06 -0.05 -0.04 1.64 1.62 1okgA1 LEU 324 HG 0.01 -0.06 -0.02 -0.04 1.64 1.53 1okgA1 LEU 324 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.76 1okgA1 LEU 324 HD23 0.01 0.01 -0.16 -0.04 0.89 0.71 1okgA1 LYS 325 H 0.01 0.65 0.28 -0.55 8.42 8.80 1okgA1 LYS 325 HA 0.00 0.23 0.61 -0.75 4.32 4.41 1okgA1 LYS 325 HB2 0.01 0.05 0.10 -0.04 1.87 1.98 1okgA1 LYS 325 HB3 0.00 -0.12 -0.17 -0.04 1.79 1.45 1okgA1 LYS 325 HG2 0.00 0.00 -0.32 -0.04 1.46 1.11 1okgA1 LYS 325 HG3 0.01 0.06 -0.15 -0.04 1.46 1.33 1okgA1 LYS 325 HD2 0.00 -0.02 -0.17 -0.04 1.69 1.46 1okgA1 LYS 325 HD3 0.00 0.03 -0.36 -0.04 1.68 1.31 1okgA1 LYS 325 HE2 0.00 0.02 -0.10 -0.04 2.99 2.87 1okgA1 LYS 325 HE3 0.00 -0.01 -0.09 -0.04 2.99 2.85 1okgA1 VAL 326 H 0.00 0.73 0.20 -0.55 8.24 8.62 1okgA1 VAL 326 HA 0.01 0.36 1.11 -0.75 4.13 4.86 1okgA1 VAL 326 HB 0.00 0.05 0.08 -0.04 2.12 2.22 1okgA1 VAL 326 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.85 1okgA1 VAL 326 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.71 1okgA1 ASP 327 H 0.00 0.80 0.36 -0.55 8.40 9.01 1okgA1 ASP 327 HA -0.01 -0.01 0.38 -0.75 4.63 4.24 1okgA1 ASP 327 HB2 -0.00 0.12 -0.01 -0.04 2.71 2.78 1okgA1 ASP 327 HB3 -0.00 0.01 0.26 -0.04 2.70 2.92 1okgA1 GLY 328 H 0.00 0.08 -0.56 -0.55 8.43 7.40 1okgA1 GLY 328 HA2 0.00 -0.00 0.11 -0.51 4.01 3.62 1okgA1 GLY 328 HA3 -0.00 0.09 0.33 -0.51 4.01 3.92 1okgA1 ALA 329 H 0.00 0.29 -0.23 -0.55 8.40 7.92 1okgA1 ALA 329 HA 0.00 0.14 0.70 -0.75 4.34 4.43 1okgA1 ALA 329 HB3 -0.00 0.03 -0.02 -0.04 1.41 1.37 1okgA1 PRO 330 HA 0.00 0.30 0.32 -0.51 4.44 4.55 1okgA1 PRO 330 HB2 0.00 -0.02 0.04 -0.04 2.28 2.26 1okgA1 PRO 330 HB3 0.00 0.09 0.03 -0.04 2.02 2.10 1okgA1 PRO 330 HG2 0.00 -0.00 0.05 -0.04 2.03 2.04 1okgA1 PRO 330 HG3 0.00 0.07 0.02 -0.04 2.03 2.07 1okgA1 PRO 330 HD2 0.00 0.08 0.17 -0.04 3.68 3.89 1okgA1 PRO 330 HD3 0.00 0.14 0.11 -0.04 3.65 3.86 1okgA1 GLU 332 HA -0.00 -0.02 0.28 -0.75 4.29 3.79 1okgA1 GLU 332 HB2 -0.00 -0.03 0.03 -0.04 2.09 2.05 1okgA1 GLU 332 HB3 -0.00 -0.03 0.07 -0.04 1.99 1.99 1okgA1 GLU 332 HG2 -0.00 0.02 0.01 -0.04 2.34 2.33 1okgA1 GLU 332 HG3 -0.00 0.03 -0.22 -0.04 2.34 2.11 1okgA1 ARG 333 H -0.00 0.21 0.05 -0.55 8.46 8.17 1okgA1 ARG 333 HA -0.00 0.24 0.95 -0.75 4.34 4.77 1okgA1 ARG 333 HB2 -0.01 -0.03 0.20 -0.04 1.90 2.02 1okgA1 ARG 333 HB3 -0.01 -0.04 0.08 -0.04 1.80 1.80 1okgA1 ARG 333 HG2 -0.00 0.02 -0.12 -0.04 1.67 1.53 1okgA1 ARG 333 HG3 -0.00 0.04 -0.01 -0.04 1.67 1.65 1okgA1 ARG 333 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.14 1okgA1 ARG 333 HD3 -0.00 0.00 0.00 -0.04 3.22 3.18 1okgA1 PRO 334 HA -0.01 0.01 0.46 -0.51 4.44 4.39 1okgA1 PRO 334 HB2 0.00 -0.01 -0.05 -0.04 2.28 2.18 1okgA1 PRO 334 HB3 0.01 0.03 -0.01 -0.04 2.02 2.00 1okgA1 PRO 334 HG2 -0.00 -0.01 0.06 -0.04 2.03 2.04 1okgA1 PRO 334 HG3 0.00 0.03 -0.00 -0.04 2.03 2.02 1okgA1 PRO 334 HD2 -0.00 0.20 0.02 -0.04 3.68 3.86 1okgA1 PRO 334 HD3 -0.00 0.11 -0.42 -0.04 3.65 3.29 1okgA1 ASP 335 H -0.02 0.11 0.20 -0.55 8.40 8.13 1okgA1 ASP 335 HA -0.02 0.17 0.51 -0.75 4.63 4.53 1okgA1 ASP 335 HB2 -0.05 -0.10 0.19 -0.04 2.71 2.71 1okgA1 ASP 335 HB3 -0.04 0.13 0.16 -0.04 2.70 2.90 1okgA1 ALA 336 H -0.04 0.15 0.15 -0.55 8.40 8.11 1okgA1 ALA 336 HA -0.01 0.14 0.28 -0.75 4.34 3.99 1okgA1 ALA 336 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 1okgA1 GLU 337 H -0.11 0.05 -0.11 -0.55 8.60 7.88 1okgA1 GLU 337 HA -0.06 0.14 0.50 -0.75 4.29 4.12 1okgA1 GLU 337 HB2 -0.35 -0.09 0.04 -0.04 2.09 1.65 1okgA1 GLU 337 HB3 -1.02 0.11 -0.12 -0.04 1.99 0.91 1okgA1 GLU 337 HG2 -0.37 0.10 0.03 -0.04 2.34 2.06 1okgA1 GLU 337 HG3 -0.22 -0.07 0.03 -0.04 2.34 2.04 1okgA1 VAL 338 H -0.06 0.06 -0.26 -0.55 8.24 7.43 1okgA1 VAL 338 HA 0.17 0.11 0.35 -0.75 4.13 4.01 1okgA1 VAL 338 HB 0.01 0.01 0.02 -0.04 2.12 2.12 1okgA1 VAL 338 HG13 0.04 0.02 -0.19 -0.04 0.97 0.80 1okgA1 VAL 338 HG23 0.03 0.00 -0.05 -0.04 0.95 0.89 1okgA1 GLN 339 H 0.01 0.50 -0.23 -0.55 8.47 8.21 1okgA1 GLN 339 HA 0.02 0.01 0.30 -0.75 4.36 3.94 1okgA1 GLN 339 HB2 0.01 0.03 0.04 -0.04 2.15 2.19 1okgA1 GLN 339 HB3 0.01 -0.04 -0.05 -0.04 2.02 1.89 1okgA1 GLN 339 HG2 0.00 -0.06 -0.04 -0.04 2.40 2.26 1okgA1 GLN 339 HG3 0.00 0.23 -0.19 -0.04 2.39 2.40 1okgA1 GLN 339 HE21 -0.01 -0.16 -0.05 -0.04 6.97 6.71 1okgA1 GLN 339 HE22 -0.01 0.82 0.03 -0.04 7.69 8.49 1okgA1 SER 340 H 0.06 0.51 -0.22 -0.55 8.46 8.26 1okgA1 SER 340 HA 0.05 -0.01 0.46 -0.75 4.49 4.24 1okgA1 SER 340 HB2 0.15 0.11 0.16 -0.04 3.95 4.33 1okgA1 SER 340 HB3 0.15 0.01 -0.03 -0.04 3.93 4.01 1okgA1 ALA 341 H 0.20 0.52 -0.14 -0.55 8.40 8.44 1okgA1 ALA 341 HA 0.23 0.06 0.39 -0.75 4.34 4.26 1okgA1 ALA 341 HB3 0.17 0.02 0.01 -0.04 1.41 1.57 1okgA1 ALA 342 H 0.08 0.57 -0.25 -0.55 8.40 8.26 1okgA1 ALA 342 HA 0.04 0.01 0.22 -0.75 4.34 3.86 1okgA1 ALA 342 HB3 0.02 -0.01 -0.03 -0.04 1.41 1.36 1okgA1 THR 343 H -0.01 0.37 -0.45 -0.55 8.28 7.64 1okgA1 THR 343 HA -0.10 0.03 0.48 -0.75 4.39 4.05 1okgA1 THR 343 HB -0.18 -0.09 0.12 -0.04 4.32 4.13 1okgA1 THR 343 HG23 -0.05 0.02 0.06 -0.04 1.22 1.22 1okgA1 HIS 344 H 0.05 0.54 -0.45 -0.55 8.41 8.01 1okgA1 HIS 344 HA -0.01 0.11 0.82 -0.75 4.63 4.80 1okgA1 HIS 344 HB2 -0.02 0.16 0.02 -0.04 3.26 3.39 1okgA1 HIS 344 HB3 -0.01 -0.10 0.11 -0.04 3.20 3.15 1okgA1 HIS 344 HD2 0.01 0.13 0.07 -0.04 6.97 7.14 1okgA1 HIS 344 HE1 -0.01 -0.05 -0.00 -0.04 7.75 7.65 1okgA1 LEU 345 H -0.02 0.42 -0.21 -0.55 8.37 8.01 1okgA1 LEU 345 HA 0.10 0.20 0.85 -0.75 4.35 4.75 1okgA1 LEU 345 HB2 0.01 -0.01 -0.03 -0.04 1.64 1.58 1okgA1 LEU 345 HB3 0.05 -0.02 -0.02 -0.04 1.64 1.60 1okgA1 LEU 345 HG 0.06 0.07 -0.28 -0.04 1.64 1.45 1okgA1 LEU 345 HD13 0.03 -0.01 -0.25 -0.04 0.93 0.66 1okgA1 LEU 345 HD23 0.04 0.04 -0.24 -0.04 0.89 0.68 1okgA1 HIS 346 H 0.18 0.16 0.09 -0.55 8.41 8.29 1okgA1 HIS 346 HA 0.03 0.15 0.91 -0.75 4.63 4.97 1okgA1 HIS 346 HB2 0.05 -0.13 -0.14 -0.04 3.26 3.00 1okgA1 HIS 346 HB3 0.04 0.09 -0.19 -0.04 3.20 3.10 1okgA1 HIS 346 HD2 0.12 -0.01 -0.21 -0.04 6.97 6.82 1okgA1 HIS 346 HE1 0.04 -0.05 -0.03 -0.04 7.75 7.66 1okgA1 ALA 347 H 0.10 0.79 0.04 -0.55 8.40 8.79 1okgA1 ALA 347 HA 0.04 0.05 0.21 -0.75 4.34 3.88 1okgA1 ALA 347 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 1okgA1 GLY 348 H 0.03 0.41 -0.18 -0.55 8.43 8.15 1okgA1 GLY 348 HA2 0.03 -0.08 0.29 -0.51 4.01 3.73 1okgA1 GLY 348 HA3 0.03 0.06 0.60 -0.51 4.01 4.19 1okgA1 GLU 349 H 0.06 0.56 -0.08 -0.55 8.60 8.59 1okgA1 GLU 349 HA 0.03 0.15 0.58 -0.75 4.29 4.30 1okgA1 GLU 349 HB2 0.08 -0.04 0.10 -0.04 2.09 2.18 1okgA1 GLU 349 HB3 0.05 0.09 -0.01 -0.04 1.99 2.08 1okgA1 GLU 349 HG2 0.05 0.16 -0.01 -0.04 2.34 2.50 1okgA1 GLU 349 HG3 0.10 0.08 -0.16 -0.04 2.34 2.32 1okgA1 ALA 350 H 0.02 0.28 0.23 -0.55 8.40 8.38 1okgA1 ALA 350 HA 0.01 0.32 0.80 -0.75 4.34 4.72 1okgA1 ALA 350 HB3 0.01 -0.03 -0.03 -0.04 1.41 1.32 1okgA1 ALA 351 H -0.00 0.40 0.28 -0.55 8.40 8.53 1okgA1 ALA 351 HA -0.01 0.40 0.41 -0.75 4.34 4.39 1okgA1 ALA 351 HB3 -0.02 0.02 -0.21 -0.04 1.41 1.16 1okgA1 THR 352 H -0.02 0.85 0.37 -0.55 8.28 8.93 1okgA1 THR 352 HA -0.11 0.02 0.99 -0.75 4.39 4.53 1okgA1 THR 352 HB -0.03 0.14 0.24 -0.04 4.32 4.63 1okgA1 THR 352 HG23 -0.39 -0.04 -0.14 -0.04 1.22 0.61 1okgA1 VAL 353 H -0.19 0.66 0.34 -0.55 8.24 8.49 1okgA1 VAL 353 HA -0.21 0.41 0.85 -0.75 4.13 4.43 1okgA1 VAL 353 HB -0.27 -0.18 0.06 -0.04 2.12 1.69 1okgA1 VAL 353 HG13 -0.76 0.00 -0.19 -0.04 0.97 -0.03 1okgA1 VAL 353 HG23 -0.09 0.02 -0.26 -0.04 0.95 0.57 1okgA1 TYR 354 H -0.03 0.90 0.26 -0.55 8.29 8.87 1okgA1 TYR 354 HA -0.05 0.06 0.93 -0.75 4.56 4.75 1okgA1 TYR 354 HB2 -0.08 0.18 0.22 -0.04 3.06 3.33 1okgA1 TYR 354 HB3 -0.03 -0.07 -0.00 -0.04 2.98 2.83 1okgA1 TYR 354 HD2 -0.04 0.18 0.01 -0.04 7.15 7.25 1okgA1 TYR 354 HE2 -0.03 0.01 -0.05 -0.04 6.85 6.74 1okgA1 PHE 355 H 0.20 0.67 0.22 -0.55 8.34 8.87 1okgA1 PHE 355 HA 0.05 0.33 0.94 -0.75 4.62 5.19 1okgA1 PHE 355 HB2 0.02 -0.10 0.14 -0.04 3.15 3.17 1okgA1 PHE 355 HB3 0.02 -0.14 0.10 -0.04 3.06 3.00 1okgA1 PHE 355 HD2 0.00 0.12 -0.10 -0.04 7.28 7.25 1okgA1 PHE 355 HE2 -0.00 0.00 -0.13 -0.04 7.38 7.22 1okgA1 PHE 355 HZ 0.01 0.00 -0.28 -0.04 7.32 7.01 1okgA1 LYS 356 H 0.18 0.73 0.24 -0.55 8.42 9.01 1okgA1 LYS 356 HA 0.08 0.09 0.31 -0.75 4.32 4.05 1okgA1 LYS 356 HB2 0.07 0.13 0.13 -0.04 1.87 2.15 1okgA1 LYS 356 HB3 0.09 -0.06 0.15 -0.04 1.79 1.93 1okgA1 LYS 356 HG2 0.04 -0.08 -0.08 -0.04 1.46 1.30 1okgA1 LYS 356 HG3 0.04 -0.02 0.00 -0.04 1.46 1.44 1okgA1 LYS 356 HD2 0.02 -0.07 -0.01 -0.04 1.69 1.58 1okgA1 LYS 356 HD3 0.02 0.06 -0.11 -0.04 1.68 1.61 1okgA1 LYS 356 HE2 0.03 0.05 0.06 -0.04 2.99 3.10 1okgA1 LYS 356 HE3 0.03 -0.11 0.01 -0.04 2.99 2.87 1okgA1 SER 357 H 0.13 0.04 -0.26 -0.55 8.46 7.83 1okgA1 SER 357 HA 0.04 0.07 0.43 -0.75 4.49 4.27 1okgA1 SER 357 HB2 0.01 -0.00 0.06 -0.04 3.95 3.98 1okgA1 SER 357 HB3 0.02 -0.00 0.08 -0.04 3.93 3.99 1okgA1 GLY 358 H 0.13 0.70 -0.32 -0.55 8.43 8.39 1okgA1 GLY 358 HA2 0.09 0.08 0.29 -0.51 4.01 3.95 1okgA1 GLY 358 HA3 0.06 0.13 0.88 -0.51 4.01 4.58 1okgA1 ARG 359 H 0.10 -0.06 -0.19 -0.55 8.46 7.76 1okgA1 ARG 359 HA 0.06 0.06 0.54 -0.75 4.34 4.25 1okgA1 ARG 359 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.87 1okgA1 ARG 359 HB3 0.07 -0.07 0.07 -0.04 1.80 1.83 1okgA1 ARG 359 HG2 0.12 0.02 -0.31 -0.04 1.67 1.45 1okgA1 ARG 359 HG3 0.04 0.05 -0.05 -0.04 1.67 1.67 1okgA1 ARG 359 HD2 -0.08 -0.00 -0.03 -0.04 3.22 3.07 1okgA1 ARG 359 HD3 -0.27 -0.07 -0.06 -0.04 3.22 2.78 1okgA1 VAL 360 H 0.05 0.17 0.23 -0.55 8.24 8.13 1okgA1 VAL 360 HA -0.09 0.49 1.03 -0.75 4.13 4.81 1okgA1 VAL 360 HB -0.04 -0.09 0.14 -0.04 2.12 2.08 1okgA1 VAL 360 HG13 -0.39 0.01 -0.11 -0.04 0.97 0.43 1okgA1 VAL 360 HG23 0.04 0.05 -0.11 -0.04 0.95 0.89 1okgA1 VAL 361 H -0.07 0.65 0.32 -0.55 8.24 8.59 1okgA1 VAL 361 HA -0.00 0.11 0.91 -0.75 4.13 4.39 1okgA1 VAL 361 HB 0.05 0.00 -0.02 -0.04 2.12 2.12 1okgA1 VAL 361 HG13 0.08 -0.02 -0.23 -0.04 0.97 0.75 1okgA1 VAL 361 HG23 0.25 0.02 -0.13 -0.04 0.95 1.04 1okgA1 THR 362 H -0.02 0.08 0.24 -0.55 8.28 8.04 1okgA1 THR 362 HA -0.04 0.45 1.18 -0.75 4.39 5.23 1okgA1 THR 362 HB -0.01 -0.21 0.16 -0.04 4.32 4.22 1okgA1 THR 362 HG23 -0.01 0.04 -0.16 -0.04 1.22 1.04 1okgA1 ILE 363 H -0.01 0.76 0.35 -0.55 8.25 8.80 1okgA1 ILE 363 HA 0.01 0.21 1.07 -0.75 4.18 4.72 1okgA1 ILE 363 HB 0.02 0.07 0.02 -0.04 1.89 1.96 1okgA1 ILE 363 HG12 0.05 -0.05 -0.21 -0.04 1.49 1.23 1okgA1 ILE 363 HG13 0.04 -0.04 -0.49 -0.04 1.21 0.68 1okgA1 ILE 363 HG23 0.03 -0.01 -0.23 -0.04 0.93 0.67 1okgA1 ILE 363 HD13 0.09 0.01 -0.13 -0.04 0.88 0.81 1okgA1 GLU 364 H 0.01 0.65 0.32 -0.55 8.60 9.04 1okgA1 GLU 364 HA 0.01 0.38 1.10 -0.75 4.29 5.03 1okgA1 GLU 364 HB2 0.01 -0.02 -0.06 -0.04 2.09 1.98 1okgA1 GLU 364 HB3 0.01 -0.11 0.07 -0.04 1.99 1.92 1okgA1 GLU 364 HG2 0.01 0.02 -0.44 -0.04 2.34 1.89 1okgA1 GLU 364 HG3 0.01 0.14 -0.17 -0.04 2.34 2.28 1okgA1 VAL 365 H 0.02 0.79 0.19 -0.55 8.24 8.70 1okgA1 VAL 365 HA 0.01 0.12 0.75 -0.75 4.13 4.26 1okgA1 VAL 365 HB 0.03 0.03 -0.01 -0.04 2.12 2.14 1okgA1 VAL 365 HG13 0.01 0.03 -0.27 -0.04 0.97 0.70 1okgA1 VAL 365 HG23 0.02 -0.00 -0.24 -0.04 0.95 0.68 1okgA1 PRO 366 HA 0.01 0.02 0.40 -0.51 4.44 4.36 1okgA1 PRO 366 HB2 0.01 0.14 0.00 -0.04 2.28 2.40 1okgA1 PRO 366 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1okgA1 PRO 366 HG2 0.01 -0.04 -0.12 -0.04 2.03 1.84 1okgA1 PRO 366 HG3 0.01 0.18 -0.03 -0.04 2.03 2.14 1okgA1 PRO 366 HD2 0.01 -0.01 0.08 -0.04 3.68 3.72 1okgA1 PRO 366 HD3 0.01 0.27 0.13 -0.04 3.65 4.02 1okgA1 VAL 367 H 0.01 0.12 0.16 -0.55 8.24 7.98 1okgA1 VAL 367 HA 0.02 0.06 0.18 -0.75 4.13 3.65 1okgA1 VAL 367 HB 0.02 0.00 0.06 -0.04 2.12 2.16 1okgA1 VAL 367 HG13 0.01 0.01 0.07 -0.04 0.97 1.02 1okgA1 VAL 367 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 1okgA1 VAL 368 H 0.01 0.14 -0.38 -0.55 8.24 7.47 1okgA1 VAL 368 HA 0.01 0.13 0.59 -0.75 4.13 4.11 1okgA1 VAL 368 HB 0.01 -0.14 -0.26 -0.04 2.12 1.69 1okgA1 VAL 368 HG13 0.01 0.01 -0.11 -0.04 0.97 0.83 1okgA1 VAL 368 HG23 0.01 0.02 0.04 -0.04 0.95 0.98 1okgA1 PRO 369 HA 0.01 0.06 0.52 -0.51 4.44 4.51 1okgA1 PRO 369 HB2 0.00 -0.01 0.11 -0.04 2.28 2.34 1okgA1 PRO 369 HB3 0.00 0.09 0.16 -0.04 2.02 2.23 1okgA1 PRO 369 HG2 0.01 -0.01 0.10 -0.04 2.03 2.08 1okgA1 PRO 369 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 1okgA1 PRO 369 HD2 0.01 0.06 0.20 -0.04 3.68 3.90 1okgA1 PRO 369 HD3 0.01 0.14 0.16 -0.04 3.65 3.92 1okgA1 ASN 370 H 0.00 0.22 0.44 -0.55 8.53 8.65 1okgA1 ASN 370 HA 0.00 0.14 0.86 -0.75 4.76 5.01 1okgA1 ASN 370 HB2 0.00 -0.10 0.15 -0.04 2.88 2.89 1okgA1 ASN 370 HB3 0.01 0.07 -0.08 -0.04 2.79 2.74 1okgA1 ASN 370 HD21 0.00 0.40 0.12 -0.04 7.03 7.51 1okgA1 ASN 370 HD22 0.00 -0.15 0.04 -0.04 7.74 7.59 1okgA1 LEU 371 H 0.00 0.28 0.15 -0.55 8.37 8.25 1okgA1 LEU 371 HA 0.00 0.04 0.54 -0.75 4.35 4.17 1okgA1 LEU 371 HB2 0.00 0.06 -0.07 -0.04 1.64 1.59 1okgA1 LEU 371 HB3 0.00 -0.09 -0.20 -0.04 1.64 1.31 1okgA1 LEU 371 HG 0.00 0.15 -0.28 -0.04 1.64 1.46 1okgA1 LEU 371 HD13 -0.00 -0.03 -0.17 -0.04 0.93 0.68 1okgA1 LEU 371 HD23 0.00 -0.04 0.01 -0.04 0.89 0.82 1okgA1 GLU 372 H 0.00 0.09 0.11 -0.55 8.60 8.26 1okgA1 GLU 372 HA 0.00 0.09 0.41 -0.75 4.29 4.03 1okgA1 GLU 372 HB2 0.00 -0.19 0.17 -0.04 2.09 2.03 1okgA1 GLU 372 HB3 0.00 0.00 0.04 -0.04 1.99 1.99 1okgA1 GLU 372 HG2 0.00 -0.03 0.06 -0.04 2.34 2.33 1okgA1 GLU 372 HG3 0.00 0.06 0.07 -0.04 2.34 2.43 1okgA1 ALA 373 H 0.00 0.03 -0.08 -0.55 8.40 7.80 1okgA1 ALA 373 HA 0.00 0.10 0.27 -0.75 4.34 3.95 1okgA1 ALA 373 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42