============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 5 1.000 32.547 -14.779 8.869 -99.200 -91.000 PHE 7 1.000 30.652 -14.055 14.646 -99.200 -91.000 TRP 11 1.040 30.422 -9.874 24.467 -99.200 -91.000 TRP6 11 1.020 31.464 -11.973 24.143 -99.200 -91.000 PHE 13 1.000 31.228 -12.244 29.849 -99.200 -91.000 PHE 20 1.000 34.175 -11.823 17.104 -99.200 -91.000 PHE 25 1.000 40.236 -15.771 2.950 -99.200 -91.000 TRP 38 1.040 38.185 -8.799 17.810 -99.200 -91.000 TRP6 38 1.020 38.706 -7.199 19.475 -99.200 -91.000 TRP 51 1.040 36.572 9.940 24.636 -99.200 -91.000 TRP6 51 1.020 38.771 9.006 24.809 -99.200 -91.000 PHE 61 1.000 36.607 -16.978 15.591 -99.200 -91.000 TRP 72 1.040 33.769 -22.348 13.042 -99.200 -91.000 TRP6 72 1.020 35.156 -22.513 11.128 -99.200 -91.000 PHE 91 1.000 26.283 -16.809 10.966 -99.200 -91.000 TYR 95 0.840 33.116 -15.845 20.599 -99.200 -91.000 HIS 112 0.900 20.986 -14.067 17.871 -99.200 -91.000 PHE 124 1.000 26.561 0.199 10.223 -99.200 -91.000 PHE 129 1.000 25.706 7.027 24.474 -99.200 -91.000 TRP 142 1.040 30.908 2.511 9.610 -99.200 -91.000 TRP6 142 1.020 32.555 2.337 7.918 -99.200 -91.000 TRP 155 1.040 47.320 -7.005 2.735 -99.200 -91.000 TRP6 155 1.020 47.401 -4.639 2.508 -99.200 -91.000 PHE 165 1.000 23.004 4.651 11.850 -99.200 -91.000 TRP 179 1.040 16.794 4.212 14.217 -99.200 -91.000 TRP6 179 1.020 17.388 5.394 16.187 -99.200 -91.000 PHE 198 1.000 18.588 -4.737 16.478 -99.200 -91.000 TYR 202 0.840 22.328 0.995 6.766 -99.200 -91.000 HIS 219 0.900 18.618 -10.451 9.536 -99.200 -91.000 PHE 233 1.000 23.332 0.029 18.574 -99.200 -91.000 PHE 235 1.000 22.888 -2.053 12.622 -99.200 -91.000 TRP 239 1.040 26.655 -3.949 2.886 -99.200 -91.000 TRP6 239 1.020 25.218 -2.085 3.189 -99.200 -91.000 PHE 241 1.000 22.783 -6.547 -8.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c4iA1 THR 5 HA 0.01 -0.06 0.25 -0.75 4.39 3.84 2c4iA1 THR 5 HB 0.01 -0.06 0.10 -0.04 4.32 4.33 2c4iA1 THR 5 HG23 -0.00 0.04 -0.13 -0.04 1.22 1.08 2c4iA1 GLN 6 H -0.05 0.04 0.14 -0.55 8.47 8.05 2c4iA1 GLN 6 HA -0.02 0.06 0.71 -0.75 4.36 4.36 2c4iA1 GLN 6 HB2 -0.10 0.07 0.22 -0.04 2.15 2.29 2c4iA1 GLN 6 HB3 -0.08 0.01 0.09 -0.04 2.02 2.00 2c4iA1 GLN 6 HG2 0.00 -0.07 0.00 -0.04 2.40 2.30 2c4iA1 GLN 6 HG3 -0.00 -0.03 0.12 -0.04 2.39 2.44 2c4iA1 GLN 6 HE21 0.01 0.07 -0.15 -0.04 6.97 6.85 2c4iA1 GLN 6 HE22 -0.00 0.16 -0.25 -0.04 7.69 7.55 2c4iA1 PRO 7 HA -0.00 0.15 0.19 -0.51 4.44 4.27 2c4iA1 PRO 7 HB2 0.07 -0.02 0.04 -0.04 2.28 2.33 2c4iA1 PRO 7 HB3 0.03 0.16 0.16 -0.04 2.02 2.33 2c4iA1 PRO 7 HG2 0.04 -0.04 -0.03 -0.04 2.03 1.97 2c4iA1 PRO 7 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 2c4iA1 PRO 7 HD2 0.03 0.03 0.11 -0.04 3.68 3.80 2c4iA1 PRO 7 HD3 0.00 0.03 0.26 -0.04 3.65 3.89 2c4iA1 THR 8 H 0.03 0.16 0.20 -0.55 8.28 8.11 2c4iA1 THR 8 HA -0.06 0.27 1.01 -0.75 4.39 4.85 2c4iA1 THR 8 HB -0.08 0.01 0.11 -0.04 4.32 4.32 2c4iA1 THR 8 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.07 2c4iA1 PHE 9 H -0.45 0.54 0.39 -0.55 8.34 8.27 2c4iA1 PHE 9 HA 0.11 0.20 1.01 -0.75 4.62 5.18 2c4iA1 PHE 9 HB2 0.34 0.06 -0.07 -0.04 3.15 3.44 2c4iA1 PHE 9 HB3 0.12 -0.01 -0.18 -0.04 3.06 2.95 2c4iA1 PHE 9 HD2 0.16 0.05 -0.38 -0.04 7.28 7.07 2c4iA1 PHE 9 HE2 0.03 -0.06 -0.40 -0.04 7.38 6.91 2c4iA1 PHE 9 HZ -0.06 -0.04 -0.38 -0.04 7.32 6.80 2c4iA1 GLY 10 H 0.26 0.61 0.40 -0.55 8.43 9.15 2c4iA1 GLY 10 HA2 0.08 0.21 0.66 -0.51 4.01 4.45 2c4iA1 GLY 10 HA3 0.05 -0.02 0.47 -0.51 4.01 4.01 2c4iA1 PHE 11 H -0.10 0.61 0.34 -0.55 8.34 8.64 2c4iA1 PHE 11 HA 0.01 0.15 0.59 -0.75 4.62 4.61 2c4iA1 PHE 11 HB2 0.05 -0.00 -0.25 -0.04 3.15 2.91 2c4iA1 PHE 11 HB3 0.19 0.03 -0.18 -0.04 3.06 3.07 2c4iA1 PHE 11 HD2 0.21 0.03 -0.50 -0.04 7.28 6.97 2c4iA1 PHE 11 HE2 -0.32 -0.00 -0.32 -0.04 7.38 6.70 2c4iA1 PHE 11 HZ -0.82 -0.02 -0.29 -0.04 7.32 6.15 2c4iA1 THR 12 H 0.18 0.72 0.33 -0.55 8.28 8.97 2c4iA1 THR 12 HA 0.06 0.28 1.06 -0.75 4.39 5.03 2c4iA1 THR 12 HB 0.05 -0.01 0.14 -0.04 4.32 4.46 2c4iA1 THR 12 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 2c4iA1 VAL 13 H -0.08 0.82 0.32 -0.55 8.24 8.75 2c4iA1 VAL 13 HA -0.28 0.26 0.97 -0.75 4.13 4.33 2c4iA1 VAL 13 HB -1.03 -0.12 0.13 -0.04 2.12 1.06 2c4iA1 VAL 13 HG13 -1.42 0.00 -0.22 -0.04 0.97 -0.71 2c4iA1 VAL 13 HG23 -0.15 0.01 -0.21 -0.04 0.95 0.55 2c4iA1 ASN 14 H -0.21 0.58 0.13 -0.55 8.53 8.48 2c4iA1 ASN 14 HA -0.15 0.08 0.68 -0.75 4.76 4.62 2c4iA1 ASN 14 HB2 0.00 -0.05 -0.01 -0.04 2.88 2.79 2c4iA1 ASN 14 HB3 -0.02 0.01 0.20 -0.04 2.79 2.94 2c4iA1 ASN 14 HD21 0.03 0.08 0.07 -0.04 7.03 7.18 2c4iA1 ASN 14 HD22 0.05 -0.03 0.05 -0.04 7.74 7.77 2c4iA1 TRP 15 H -0.24 0.27 0.12 -0.55 7.97 7.57 2c4iA1 TRP 15 HA -0.07 -0.01 0.23 -0.75 4.62 4.02 2c4iA1 TRP 15 HB2 -0.30 0.14 0.08 -0.04 3.23 3.11 2c4iA1 TRP 15 HB3 -0.72 -0.16 0.06 -0.04 3.23 2.37 2c4iA1 TRP 15 HD1 -0.15 0.05 -0.54 -0.04 7.22 6.54 2c4iA1 TRP 15 HE1 -0.14 -0.02 -0.16 -0.04 10.20 9.84 2c4iA1 TRP 15 HE3 0.20 0.04 0.01 -0.04 7.59 7.80 2c4iA1 TRP 15 HZ2 -0.17 -0.01 -0.11 -0.04 7.44 7.10 2c4iA1 TRP 15 HZ3 0.32 -0.02 -0.07 -0.04 7.13 7.32 2c4iA1 TRP 15 HH2 -0.24 -0.04 -0.14 -0.04 7.19 6.73 2c4iA1 LYS 16 H 0.30 0.16 0.19 -0.55 8.42 8.52 2c4iA1 LYS 16 HA 0.09 0.24 0.99 -0.75 4.32 4.89 2c4iA1 LYS 16 HB2 0.23 0.05 0.07 -0.04 1.87 2.17 2c4iA1 LYS 16 HB3 0.13 -0.04 0.22 -0.04 1.79 2.06 2c4iA1 LYS 16 HG2 0.12 -0.01 0.16 -0.04 1.46 1.69 2c4iA1 LYS 16 HG3 0.10 0.00 0.15 -0.04 1.46 1.67 2c4iA1 LYS 16 HD2 0.06 0.15 -0.19 -0.04 1.69 1.67 2c4iA1 LYS 16 HD3 0.05 -0.02 0.09 -0.04 1.68 1.76 2c4iA1 LYS 16 HE2 0.06 -0.04 0.08 -0.04 2.99 3.05 2c4iA1 LYS 16 HE3 0.08 -0.04 0.12 -0.04 2.99 3.11 2c4iA1 PHE 17 H -0.29 -0.03 -0.06 -0.55 8.34 7.41 2c4iA1 PHE 17 HA 0.06 0.26 0.96 -0.75 4.62 5.14 2c4iA1 PHE 17 HB2 0.02 0.15 0.11 -0.04 3.15 3.40 2c4iA1 PHE 17 HB3 0.06 0.00 -0.04 -0.04 3.06 3.05 2c4iA1 PHE 17 HD2 0.07 0.06 -0.11 -0.04 7.28 7.26 2c4iA1 PHE 17 HE2 0.07 0.03 -0.01 -0.04 7.38 7.43 2c4iA1 PHE 17 HZ -0.56 0.02 -0.02 -0.04 7.32 6.73 2c4iA1 SER 18 H -0.23 0.20 -0.06 -0.55 8.46 7.83 2c4iA1 SER 18 HA -0.04 0.18 0.37 -0.75 4.49 4.25 2c4iA1 SER 18 HB2 -0.13 -0.05 0.15 -0.04 3.95 3.89 2c4iA1 SER 18 HB3 -0.21 0.11 -0.13 -0.04 3.93 3.66 2c4iA1 GLU 19 H -0.05 0.14 0.11 -0.55 8.60 8.26 2c4iA1 GLU 19 HA 0.00 0.17 0.63 -0.75 4.29 4.35 2c4iA1 GLU 19 HB2 -0.02 -0.06 0.11 -0.04 2.09 2.08 2c4iA1 GLU 19 HB3 -0.01 0.04 0.20 -0.04 1.99 2.17 2c4iA1 GLU 19 HG2 0.01 0.39 -0.04 -0.04 2.34 2.66 2c4iA1 GLU 19 HG3 -0.00 -0.14 -0.13 -0.04 2.34 2.02 2c4iA1 SER 20 H -0.05 -0.08 -0.41 -0.55 8.46 7.37 2c4iA1 SER 20 HA 0.00 0.20 0.66 -0.75 4.49 4.61 2c4iA1 SER 20 HB2 0.00 0.20 0.05 -0.04 3.95 4.16 2c4iA1 SER 20 HB3 -0.08 0.00 0.07 -0.04 3.93 3.87 2c4iA1 THR 21 H 0.07 0.63 0.37 -0.55 8.28 8.80 2c4iA1 THR 21 HA 0.10 0.16 0.83 -0.75 4.39 4.72 2c4iA1 THR 21 HB -0.04 0.02 -0.01 -0.04 4.32 4.25 2c4iA1 THR 21 HG23 -0.02 0.00 -0.30 -0.04 1.22 0.85 2c4iA1 THR 22 H -0.08 0.46 0.31 -0.55 8.28 8.42 2c4iA1 THR 22 HA 0.06 0.36 1.24 -0.75 4.39 5.30 2c4iA1 THR 22 HB 0.21 -0.07 0.06 -0.04 4.32 4.48 2c4iA1 THR 22 HG23 -0.42 0.00 -0.29 -0.04 1.22 0.47 2c4iA1 VAL 23 H -0.05 0.61 0.36 -0.55 8.24 8.61 2c4iA1 VAL 23 HA -0.02 0.31 1.14 -0.75 4.13 4.81 2c4iA1 VAL 23 HB -0.04 0.03 0.03 -0.04 2.12 2.09 2c4iA1 VAL 23 HG13 -0.02 0.03 -0.11 -0.04 0.97 0.83 2c4iA1 VAL 23 HG23 -0.06 -0.00 -0.09 -0.04 0.95 0.76 2c4iA1 PHE 24 H -0.13 0.70 0.38 -0.55 8.34 8.73 2c4iA1 PHE 24 HA -0.01 0.25 0.98 -0.75 4.62 5.09 2c4iA1 PHE 24 HB2 -1.72 -0.04 -0.02 -0.04 3.15 1.33 2c4iA1 PHE 24 HB3 -0.38 0.02 -0.18 -0.04 3.06 2.48 2c4iA1 PHE 24 HD2 0.04 0.03 -0.32 -0.04 7.28 7.00 2c4iA1 PHE 24 HE2 0.12 -0.03 -0.26 -0.04 7.38 7.17 2c4iA1 PHE 24 HZ -0.00 -0.04 -0.23 -0.04 7.32 7.01 2c4iA1 THR 25 H 0.01 0.67 0.42 -0.55 8.28 8.83 2c4iA1 THR 25 HA -0.20 0.20 0.87 -0.75 4.39 4.51 2c4iA1 THR 25 HB -0.06 -0.06 -0.06 -0.04 4.32 4.09 2c4iA1 THR 25 HG23 -0.05 0.01 -0.11 -0.04 1.22 1.03 2c4iA1 GLY 26 H -0.75 0.59 0.37 -0.55 8.43 8.09 2c4iA1 GLY 26 HA2 -0.18 0.02 0.45 -0.51 4.01 3.79 2c4iA1 GLY 26 HA3 -0.25 0.23 0.76 -0.51 4.01 4.25 2c4iA1 GLN 27 H -0.03 0.49 0.33 -0.55 8.47 8.71 2c4iA1 GLN 27 HA -0.05 0.22 0.92 -0.75 4.36 4.69 2c4iA1 GLN 27 HB2 -0.14 0.00 -0.32 -0.04 2.15 1.66 2c4iA1 GLN 27 HB3 -0.25 -0.12 -0.00 -0.04 2.02 1.61 2c4iA1 GLN 27 HG2 -0.58 0.10 -0.11 -0.04 2.40 1.78 2c4iA1 GLN 27 HG3 -0.17 0.18 -0.22 -0.04 2.39 2.13 2c4iA1 GLN 27 HE21 -0.03 0.36 0.14 -0.04 6.97 7.40 2c4iA1 GLN 27 HE22 -0.26 0.16 0.06 -0.04 7.69 7.61 2c4iA1 CYS 28 H 0.01 0.34 0.14 -0.55 8.50 8.44 2c4iA1 CYS 28 HA 0.05 0.21 0.95 -0.75 4.58 5.03 2c4iA1 CYS 28 HB2 -0.05 -0.02 0.01 -0.04 2.97 2.87 2c4iA1 CYS 28 HB3 -0.02 -0.01 0.07 -0.04 2.97 2.97 2c4iA1 PHE 29 H 0.23 0.62 0.40 -0.55 8.34 9.03 2c4iA1 PHE 29 HA 0.07 0.19 0.88 -0.75 4.62 5.02 2c4iA1 PHE 29 HB2 0.09 -0.02 0.11 -0.04 3.15 3.29 2c4iA1 PHE 29 HB3 0.07 -0.07 -0.06 -0.04 3.06 2.96 2c4iA1 PHE 29 HD2 0.07 0.02 -0.06 -0.04 7.28 7.27 2c4iA1 PHE 29 HE2 0.04 0.01 -0.21 -0.04 7.38 7.18 2c4iA1 PHE 29 HZ 0.02 -0.00 -0.12 -0.04 7.32 7.17 2c4iA1 ILE 30 H 0.18 0.23 0.00 -0.55 8.25 8.11 2c4iA1 ILE 30 HA 0.14 0.34 0.78 -0.75 4.18 4.68 2c4iA1 ILE 30 HB 0.09 -0.03 0.19 -0.04 1.89 2.10 2c4iA1 ILE 30 HG12 0.08 0.06 -0.20 -0.04 1.49 1.39 2c4iA1 ILE 30 HG13 0.09 -0.15 -0.24 -0.04 1.21 0.86 2c4iA1 ILE 30 HG23 0.07 0.03 -0.22 -0.04 0.93 0.77 2c4iA1 ILE 30 HD13 0.05 0.00 -0.12 -0.04 0.88 0.77 2c4iA1 ASP 31 H 0.14 0.31 -0.23 -0.55 8.40 8.08 2c4iA1 ASP 31 HA 0.08 0.18 0.77 -0.75 4.63 4.91 2c4iA1 ASP 31 HB2 0.09 -0.01 -0.03 -0.04 2.71 2.72 2c4iA1 ASP 31 HB3 0.07 -0.21 0.18 -0.04 2.70 2.70 2c4iA1 ARG 32 H 0.06 0.09 0.07 -0.55 8.46 8.13 2c4iA1 ARG 32 HA 0.04 -0.02 0.34 -0.75 4.34 3.95 2c4iA1 ARG 32 HB2 0.05 -0.01 0.13 -0.04 1.90 2.02 2c4iA1 ARG 32 HB3 0.06 0.03 0.10 -0.04 1.80 1.94 2c4iA1 ARG 32 HG2 0.03 0.02 -0.04 -0.04 1.67 1.64 2c4iA1 ARG 32 HG3 0.03 -0.00 0.02 -0.04 1.67 1.68 2c4iA1 ARG 32 HD2 0.05 0.01 -0.04 -0.04 3.22 3.19 2c4iA1 ARG 32 HD3 0.03 0.02 -0.12 -0.04 3.22 3.11 2c4iA1 ASN 33 H 0.03 0.11 0.18 -0.55 8.53 8.30 2c4iA1 ASN 33 HA 0.02 0.04 0.37 -0.75 4.76 4.44 2c4iA1 ASN 33 HB2 0.02 0.06 -0.10 -0.04 2.88 2.81 2c4iA1 ASN 33 HB3 0.02 0.03 0.15 -0.04 2.79 2.95 2c4iA1 ASN 33 HD21 0.02 -0.00 0.03 -0.04 7.03 7.03 2c4iA1 ASN 33 HD22 0.02 0.04 0.07 -0.04 7.74 7.83 2c4iA1 GLY 34 H 0.04 0.35 -0.36 -0.55 8.43 7.92 2c4iA1 GLY 34 HA2 0.04 0.01 0.24 -0.51 4.01 3.79 2c4iA1 GLY 34 HA3 0.02 0.08 0.66 -0.51 4.01 4.27 2c4iA1 LYS 35 H 0.05 0.93 -0.07 -0.55 8.42 8.77 2c4iA1 LYS 35 HA 0.04 0.04 0.50 -0.75 4.32 4.15 2c4iA1 LYS 35 HB2 0.06 0.11 0.07 -0.04 1.87 2.06 2c4iA1 LYS 35 HB3 0.07 0.01 -0.03 -0.04 1.79 1.80 2c4iA1 LYS 35 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 2c4iA1 LYS 35 HG3 0.02 0.04 -0.08 -0.04 1.46 1.39 2c4iA1 LYS 35 HD2 0.04 -0.05 -0.06 -0.04 1.69 1.58 2c4iA1 LYS 35 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 2c4iA1 LYS 35 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 2c4iA1 LYS 35 HE3 0.01 0.07 -0.05 -0.04 2.99 2.98 2c4iA1 GLU 36 H 0.09 0.09 0.15 -0.55 8.60 8.38 2c4iA1 GLU 36 HA 0.19 0.33 0.89 -0.75 4.29 4.95 2c4iA1 GLU 36 HB2 0.23 -0.06 -0.08 -0.04 2.09 2.14 2c4iA1 GLU 36 HB3 0.34 0.01 -0.13 -0.04 1.99 2.18 2c4iA1 GLU 36 HG2 0.12 0.03 -0.27 -0.04 2.34 2.18 2c4iA1 GLU 36 HG3 0.07 0.01 -0.40 -0.04 2.34 1.98 2c4iA1 VAL 37 H 0.27 0.53 0.35 -0.55 8.24 8.84 2c4iA1 VAL 37 HA 0.35 0.32 0.82 -0.75 4.13 4.86 2c4iA1 VAL 37 HB 0.20 0.03 -0.09 -0.04 2.12 2.23 2c4iA1 VAL 37 HG13 0.23 -0.01 -0.00 -0.04 0.97 1.14 2c4iA1 VAL 37 HG23 0.20 -0.00 -0.12 -0.04 0.95 0.99 2c4iA1 LEU 38 H 0.22 0.69 0.28 -0.55 8.37 9.01 2c4iA1 LEU 38 HA 0.15 0.23 0.91 -0.75 4.35 4.88 2c4iA1 LEU 38 HB2 0.12 -0.16 0.04 -0.04 1.64 1.60 2c4iA1 LEU 38 HB3 0.15 0.03 -0.19 -0.04 1.64 1.59 2c4iA1 LEU 38 HG -1.32 0.02 -0.21 -0.04 1.64 0.10 2c4iA1 LEU 38 HD13 -1.55 0.00 -0.23 -0.04 0.93 -0.89 2c4iA1 LEU 38 HD23 -0.49 0.03 -0.27 -0.04 0.89 0.12 2c4iA1 LYS 39 H 0.31 0.65 0.23 -0.55 8.42 9.04 2c4iA1 LYS 39 HA 0.24 0.09 0.90 -0.75 4.32 4.80 2c4iA1 LYS 39 HB2 0.40 0.05 0.25 -0.04 1.87 2.53 2c4iA1 LYS 39 HB3 0.20 0.01 0.06 -0.04 1.79 2.02 2c4iA1 LYS 39 HG2 0.39 0.02 -0.08 -0.04 1.46 1.75 2c4iA1 LYS 39 HG3 0.11 -0.03 0.02 -0.04 1.46 1.52 2c4iA1 LYS 39 HD2 0.17 0.03 -0.04 -0.04 1.69 1.81 2c4iA1 LYS 39 HD3 0.07 -0.04 -0.04 -0.04 1.68 1.63 2c4iA1 LYS 39 HE2 0.11 0.04 -0.01 -0.04 2.99 3.09 2c4iA1 LYS 39 HE3 0.10 -0.01 -0.00 -0.04 2.99 3.04 2c4iA1 THR 40 H 0.27 0.47 0.30 -0.55 8.28 8.77 2c4iA1 THR 40 HA 0.10 0.33 1.10 -0.75 4.39 5.16 2c4iA1 THR 40 HB 0.35 0.03 -0.07 -0.04 4.32 4.59 2c4iA1 THR 40 HG23 0.45 -0.01 -0.50 -0.04 1.22 1.12 2c4iA1 MET 41 H 0.05 0.65 0.46 -0.55 8.47 9.08 2c4iA1 MET 41 HA -0.12 0.15 1.02 -0.75 4.52 4.82 2c4iA1 MET 41 HB2 -0.08 -0.03 0.07 -0.04 2.15 2.07 2c4iA1 MET 41 HB3 -0.19 0.07 0.12 -0.04 2.03 1.98 2c4iA1 MET 41 HG2 -0.04 0.04 -0.07 -0.04 2.63 2.51 2c4iA1 MET 41 HG3 -0.03 -0.00 -0.13 -0.04 2.56 2.36 2c4iA1 MET 41 HE3 -0.18 0.02 -0.07 -0.04 2.10 1.82 2c4iA1 TRP 42 H -0.72 0.67 0.33 -0.55 7.97 7.70 2c4iA1 TRP 42 HA -0.31 0.32 1.18 -0.75 4.62 5.05 2c4iA1 TRP 42 HB2 -0.71 0.04 -0.09 -0.04 3.23 2.43 2c4iA1 TRP 42 HB3 -1.23 -0.06 -0.19 -0.04 3.23 1.72 2c4iA1 TRP 42 HD1 0.08 -0.05 -0.50 -0.04 7.22 6.72 2c4iA1 TRP 42 HE1 0.07 0.29 -0.35 -0.04 10.20 10.16 2c4iA1 TRP 42 HE3 -0.17 0.01 -0.58 -0.04 7.59 6.81 2c4iA1 TRP 42 HZ2 0.00 0.03 -0.12 -0.04 7.44 7.31 2c4iA1 TRP 42 HZ3 -0.08 -0.03 -0.41 -0.04 7.13 6.56 2c4iA1 TRP 42 HH2 -0.04 0.05 -0.23 -0.04 7.19 6.93 2c4iA1 LEU 43 H 0.01 0.48 0.31 -0.55 8.37 8.63 2c4iA1 LEU 43 HA 0.10 0.36 0.86 -0.75 4.35 4.91 2c4iA1 LEU 43 HB2 -0.03 -0.09 0.09 -0.04 1.64 1.57 2c4iA1 LEU 43 HB3 -0.02 0.05 -0.07 -0.04 1.64 1.55 2c4iA1 LEU 43 HG -0.10 -0.05 -0.28 -0.04 1.64 1.17 2c4iA1 LEU 43 HD13 -0.11 0.00 -0.30 -0.04 0.93 0.48 2c4iA1 LEU 43 HD23 -0.14 0.03 -0.05 -0.04 0.89 0.69 2c4iA1 LEU 44 H 0.35 0.56 0.14 -0.55 8.37 8.88 2c4iA1 LEU 44 HA 0.07 0.17 0.96 -0.75 4.35 4.80 2c4iA1 LEU 44 HB2 -0.16 -0.03 -0.08 -0.04 1.64 1.33 2c4iA1 LEU 44 HB3 0.22 -0.02 0.06 -0.04 1.64 1.86 2c4iA1 LEU 44 HG -0.03 0.02 -0.28 -0.04 1.64 1.30 2c4iA1 LEU 44 HD13 -0.09 0.02 -0.19 -0.04 0.93 0.63 2c4iA1 LEU 44 HD23 -0.19 -0.02 -0.11 -0.04 0.89 0.53 2c4iA1 ARG 45 H 0.02 0.83 0.41 -0.55 8.46 9.17 2c4iA1 ARG 45 HA -0.03 0.29 0.97 -0.75 4.34 4.81 2c4iA1 ARG 45 HB2 -0.09 -0.04 -0.02 -0.04 1.90 1.71 2c4iA1 ARG 45 HB3 -0.07 0.02 0.28 -0.04 1.80 1.99 2c4iA1 ARG 45 HG2 -0.19 0.08 -0.01 -0.04 1.67 1.51 2c4iA1 ARG 45 HG3 -0.09 0.01 -0.40 -0.04 1.67 1.15 2c4iA1 ARG 45 HD2 -0.06 0.10 -0.04 -0.04 3.22 3.18 2c4iA1 ARG 45 HD3 -0.10 -0.08 -0.13 -0.04 3.22 2.87 2c4iA1 SER 46 H -0.05 0.83 0.37 -0.55 8.46 9.06 2c4iA1 SER 46 HA -0.05 -0.05 0.74 -0.75 4.49 4.37 2c4iA1 SER 46 HB2 -0.07 0.10 0.10 -0.04 3.95 4.04 2c4iA1 SER 46 HB3 -0.06 0.03 -0.03 -0.04 3.93 3.84 2c4iA1 SER 47 H -0.04 0.02 0.03 -0.55 8.46 7.92 2c4iA1 SER 47 HA -0.04 0.14 0.72 -0.75 4.49 4.55 2c4iA1 SER 47 HB2 -0.03 0.19 0.09 -0.04 3.95 4.16 2c4iA1 SER 47 HB3 -0.02 -0.15 0.10 -0.04 3.93 3.82 2c4iA1 VAL 48 H 0.04 0.21 0.12 -0.55 8.24 8.05 2c4iA1 VAL 48 HA 0.02 0.20 0.88 -0.75 4.13 4.47 2c4iA1 VAL 48 HB 0.04 -0.16 0.03 -0.04 2.12 2.00 2c4iA1 VAL 48 HG13 -0.07 0.08 -0.21 -0.04 0.97 0.73 2c4iA1 VAL 48 HG23 0.25 -0.01 -0.25 -0.04 0.95 0.90 2c4iA1 ASN 49 H 0.05 0.11 0.11 -0.55 8.53 8.26 2c4iA1 ASN 49 HA 0.09 0.19 0.50 -0.75 4.76 4.79 2c4iA1 ASN 49 HB2 0.05 -0.04 0.04 -0.04 2.88 2.88 2c4iA1 ASN 49 HB3 0.05 0.03 0.07 -0.04 2.79 2.90 2c4iA1 ASN 49 HD21 0.02 0.03 -0.08 -0.04 7.03 6.96 2c4iA1 ASN 49 HD22 0.04 0.07 -0.13 -0.04 7.74 7.68 2c4iA1 ASP 50 H 0.10 0.12 -0.04 -0.55 8.40 8.03 2c4iA1 ASP 50 HA 0.10 0.26 0.68 -0.75 4.63 4.92 2c4iA1 ASP 50 HB2 -0.00 -0.09 0.08 -0.04 2.71 2.66 2c4iA1 ASP 50 HB3 0.04 0.19 -0.05 -0.04 2.70 2.84 2c4iA1 ILE 51 H -0.23 0.26 0.12 -0.55 8.25 7.85 2c4iA1 ILE 51 HA -1.21 0.13 0.34 -0.75 4.18 2.68 2c4iA1 ILE 51 HB -0.60 0.08 0.09 -0.04 1.89 1.41 2c4iA1 ILE 51 HG12 -0.30 -0.01 -0.00 -0.04 1.49 1.14 2c4iA1 ILE 51 HG13 -1.16 0.03 0.05 -0.04 1.21 0.09 2c4iA1 ILE 51 HG23 -0.13 -0.00 -0.07 -0.04 0.93 0.68 2c4iA1 ILE 51 HD13 -0.10 0.01 -0.05 -0.04 0.88 0.70 2c4iA1 GLY 52 H -0.08 0.08 -0.26 -0.55 8.43 7.63 2c4iA1 GLY 52 HA2 0.03 0.10 0.45 -0.51 4.01 4.09 2c4iA1 GLY 52 HA3 0.03 0.06 0.25 -0.51 4.01 3.83 2c4iA1 ASP 53 H -0.01 0.45 -0.36 -0.55 8.40 7.93 2c4iA1 ASP 53 HA 0.07 0.20 0.80 -0.75 4.63 4.94 2c4iA1 ASP 53 HB2 0.00 0.06 0.07 -0.04 2.71 2.80 2c4iA1 ASP 53 HB3 -0.10 0.01 0.11 -0.04 2.70 2.68 2c4iA1 ASP 54 H -0.01 0.41 -0.35 -0.55 8.40 7.90 2c4iA1 ASP 54 HA 0.07 0.06 0.33 -0.75 4.63 4.33 2c4iA1 ASP 54 HB2 -0.11 -0.02 0.15 -0.04 2.71 2.69 2c4iA1 ASP 54 HB3 0.04 0.04 0.10 -0.04 2.70 2.83 2c4iA1 TRP 55 H 0.27 0.15 -0.27 -0.55 7.97 7.58 2c4iA1 TRP 55 HA 0.00 0.05 0.34 -0.75 4.62 4.26 2c4iA1 TRP 55 HB2 -0.01 0.02 0.05 -0.04 3.23 3.25 2c4iA1 TRP 55 HB3 -0.01 -0.01 0.07 -0.04 3.23 3.24 2c4iA1 TRP 55 HD1 -0.01 0.18 0.02 -0.04 7.22 7.36 2c4iA1 TRP 55 HE1 -0.00 0.00 0.03 -0.04 10.20 10.19 2c4iA1 TRP 55 HE3 -0.01 0.00 -0.23 -0.04 7.59 7.31 2c4iA1 TRP 55 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.37 2c4iA1 TRP 55 HZ3 -0.01 0.00 -0.04 -0.04 7.13 7.04 2c4iA1 TRP 55 HH2 -0.00 -0.01 -0.02 -0.04 7.19 7.12 2c4iA1 LYS 56 H -1.09 0.33 -0.43 -0.55 8.42 6.68 2c4iA1 LYS 56 HA -0.60 0.21 0.87 -0.75 4.32 4.05 2c4iA1 LYS 56 HB2 -0.75 -0.02 0.15 -0.04 1.87 1.21 2c4iA1 LYS 56 HB3 -2.67 -0.03 0.01 -0.04 1.79 -0.94 2c4iA1 LYS 56 HG2 -1.53 -0.03 0.03 -0.04 1.46 -0.10 2c4iA1 LYS 56 HG3 -0.61 0.08 -0.09 -0.04 1.46 0.81 2c4iA1 LYS 56 HD2 -0.36 -0.01 -0.01 -0.04 1.69 1.27 2c4iA1 LYS 56 HD3 -0.58 -0.02 0.00 -0.04 1.68 1.05 2c4iA1 LYS 56 HE2 -0.16 -0.02 0.04 -0.04 2.99 2.80 2c4iA1 LYS 56 HE3 -0.17 -0.02 0.01 -0.04 2.99 2.77 2c4iA1 ALA 57 H -0.20 0.56 -0.20 -0.55 8.40 8.01 2c4iA1 ALA 57 HA -0.15 0.06 0.35 -0.75 4.34 3.85 2c4iA1 ALA 57 HB3 -0.05 0.05 0.10 -0.04 1.41 1.48 2c4iA1 THR 58 H -0.09 0.18 -0.38 -0.55 8.28 7.44 2c4iA1 THR 58 HA -0.03 0.35 1.18 -0.75 4.39 5.14 2c4iA1 THR 58 HB -0.04 -0.01 0.04 -0.04 4.32 4.27 2c4iA1 THR 58 HG23 -0.05 -0.01 -0.22 -0.04 1.22 0.91 2c4iA1 ARG 59 H 0.05 0.62 0.35 -0.55 8.46 8.93 2c4iA1 ARG 59 HA 0.01 0.18 0.89 -0.75 4.34 4.67 2c4iA1 ARG 59 HB2 0.24 -0.07 0.09 -0.04 1.90 2.13 2c4iA1 ARG 59 HB3 0.26 0.01 0.02 -0.04 1.80 2.05 2c4iA1 ARG 59 HG2 0.04 0.04 -0.01 -0.04 1.67 1.70 2c4iA1 ARG 59 HG3 0.02 0.04 -0.12 -0.04 1.67 1.56 2c4iA1 ARG 59 HD2 0.05 -0.06 -0.05 -0.04 3.22 3.12 2c4iA1 ARG 59 HD3 0.13 -0.00 -0.03 -0.04 3.22 3.27 2c4iA1 VAL 60 H -0.13 0.25 0.23 -0.55 8.24 8.04 2c4iA1 VAL 60 HA -0.51 0.31 1.06 -0.75 4.13 4.23 2c4iA1 VAL 60 HB -0.20 0.02 -0.14 -0.04 2.12 1.75 2c4iA1 VAL 60 HG13 -0.19 -0.01 0.00 -0.04 0.97 0.73 2c4iA1 VAL 60 HG23 -0.33 0.03 0.03 -0.04 0.95 0.64 2c4iA1 GLY 61 H -1.61 0.54 0.36 -0.55 8.43 7.17 2c4iA1 GLY 61 HA2 -0.59 0.08 0.32 -0.51 4.01 3.31 2c4iA1 GLY 61 HA3 -1.11 0.05 0.51 -0.51 4.01 2.94 2c4iA1 ILE 62 H -0.16 0.18 0.21 -0.55 8.25 7.93 2c4iA1 ILE 62 HA -0.10 0.22 1.05 -0.75 4.18 4.59 2c4iA1 ILE 62 HB 0.07 0.10 0.13 -0.04 1.89 2.15 2c4iA1 ILE 62 HG12 0.00 0.03 0.01 -0.04 1.49 1.48 2c4iA1 ILE 62 HG13 0.03 -0.08 0.10 -0.04 1.21 1.22 2c4iA1 ILE 62 HG23 -0.08 -0.00 -0.07 -0.04 0.93 0.74 2c4iA1 ILE 62 HD13 0.08 -0.02 -0.18 -0.04 0.88 0.71 2c4iA1 ASN 63 H 0.33 0.57 0.17 -0.55 8.53 9.05 2c4iA1 ASN 63 HA 0.18 0.05 0.42 -0.75 4.76 4.67 2c4iA1 ASN 63 HB2 0.65 0.00 -0.14 -0.04 2.88 3.36 2c4iA1 ASN 63 HB3 -0.31 -0.02 -0.17 -0.04 2.79 2.25 2c4iA1 ASN 63 HD21 0.18 -0.01 0.02 -0.04 7.03 7.17 2c4iA1 ASN 63 HD22 0.09 -0.12 0.15 -0.04 7.74 7.83 2c4iA1 ILE 64 H 0.03 0.08 0.16 -0.55 8.25 7.98 2c4iA1 ILE 64 HA 0.20 0.42 1.10 -0.75 4.18 5.14 2c4iA1 ILE 64 HB 0.07 -0.08 0.17 -0.04 1.89 2.02 2c4iA1 ILE 64 HG12 0.08 -0.07 -0.01 -0.04 1.49 1.45 2c4iA1 ILE 64 HG13 0.09 0.03 0.01 -0.04 1.21 1.29 2c4iA1 ILE 64 HG23 0.14 0.03 -0.08 -0.04 0.93 0.98 2c4iA1 ILE 64 HD13 0.13 0.03 -0.14 -0.04 0.88 0.85 2c4iA1 PHE 65 H 0.39 0.59 0.25 -0.55 8.34 9.02 2c4iA1 PHE 65 HA 0.17 0.31 1.03 -0.75 4.62 5.37 2c4iA1 PHE 65 HB2 -0.14 -0.06 0.03 -0.04 3.15 2.94 2c4iA1 PHE 65 HB3 0.15 0.07 -0.15 -0.04 3.06 3.09 2c4iA1 PHE 65 HD2 0.11 0.07 -0.36 -0.04 7.28 7.06 2c4iA1 PHE 65 HE2 0.11 -0.00 -0.33 -0.04 7.38 7.12 2c4iA1 PHE 65 HZ 0.02 -0.01 -0.28 -0.04 7.32 7.01 2c4iA1 THR 66 H 0.34 0.68 0.38 -0.55 8.28 9.14 2c4iA1 THR 66 HA 0.47 0.24 0.83 -0.75 4.39 5.18 2c4iA1 THR 66 HB 0.14 0.00 0.20 -0.04 4.32 4.62 2c4iA1 THR 66 HG23 0.16 -0.01 -0.13 -0.04 1.22 1.20 2c4iA1 ARG 67 H 0.01 0.14 0.19 -0.55 8.46 8.25 2c4iA1 ARG 67 HA -0.56 0.18 0.59 -0.75 4.34 3.79 2c4iA1 ARG 67 HB2 -0.19 -0.02 0.15 -0.04 1.90 1.79 2c4iA1 ARG 67 HB3 -0.35 0.01 0.11 -0.04 1.80 1.53 2c4iA1 ARG 67 HG2 -0.66 -0.04 0.05 -0.04 1.67 0.98 2c4iA1 ARG 67 HG3 -0.33 -0.02 0.12 -0.04 1.67 1.40 2c4iA1 ARG 67 HD2 -0.64 -0.05 0.10 -0.04 3.22 2.58 2c4iA1 ARG 67 HD3 -1.85 0.05 -0.02 -0.04 3.22 1.36 2c4iA1 LEU 68 H -0.27 0.45 0.17 -0.55 8.37 8.17 2c4iA1 LEU 68 HA -0.05 0.20 0.56 -0.75 4.35 4.30 2c4iA1 LEU 68 HB2 -0.04 0.00 -0.31 -0.04 1.64 1.25 2c4iA1 LEU 68 HB3 -0.11 -0.02 -0.06 -0.04 1.64 1.41 2c4iA1 LEU 68 HG -0.04 0.00 -0.01 -0.04 1.64 1.55 2c4iA1 LEU 68 HD13 -0.01 0.02 -0.11 -0.04 0.93 0.79 2c4iA1 LEU 68 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.75 2c4iA1 LYS 82 HA 0.02 -0.01 0.18 -0.75 4.32 3.75 2c4iA1 LYS 82 HB2 0.01 -0.02 0.02 -0.04 1.87 1.84 2c4iA1 LYS 82 HB3 0.01 -0.06 -0.11 -0.04 1.79 1.59 2c4iA1 LYS 82 HG2 0.01 0.01 0.00 -0.04 1.46 1.44 2c4iA1 LYS 82 HG3 0.01 0.05 0.02 -0.04 1.46 1.51 2c4iA1 LYS 82 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 2c4iA1 LYS 82 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 2c4iA1 LYS 82 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 2c4iA1 LYS 82 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 2c4iA1 CYS 83 H 0.02 0.14 -0.03 -0.55 8.50 8.08 2c4iA1 CYS 83 HA 0.07 0.17 0.40 -0.75 4.58 4.47 2c4iA1 CYS 83 HB2 0.02 0.01 -0.03 -0.04 2.97 2.93 2c4iA1 CYS 83 HB3 0.02 -0.02 0.11 -0.04 2.97 3.05 2c4iA1 SER 84 H 0.04 0.25 0.06 -0.55 8.46 8.26 2c4iA1 SER 84 HA -0.01 -0.03 0.11 -0.75 4.49 3.80 2c4iA1 SER 84 HB2 -0.00 0.03 0.04 -0.04 3.95 3.97 2c4iA1 SER 84 HB3 -0.00 0.07 0.08 -0.04 3.93 4.04 2c4iA1 LEU 85 H -0.11 0.06 0.10 -0.55 8.37 7.88 2c4iA1 LEU 85 HA -0.01 0.13 0.42 -0.75 4.35 4.14 2c4iA1 LEU 85 HB2 -0.56 -0.03 -0.06 -0.04 1.64 0.95 2c4iA1 LEU 85 HB3 -0.80 -0.03 -0.12 -0.04 1.64 0.65 2c4iA1 LEU 85 HG -0.28 0.02 -0.04 -0.04 1.64 1.30 2c4iA1 LEU 85 HD13 -0.60 -0.01 -0.19 -0.04 0.93 0.10 2c4iA1 LEU 85 HD23 -0.79 0.02 -0.18 -0.04 0.89 -0.10 2c4iA1 THR 86 H -0.09 -0.09 -0.14 -0.55 8.28 7.41 2c4iA1 THR 86 HA -0.09 0.18 0.26 -0.75 4.39 3.99 2c4iA1 THR 86 HB -0.05 -0.06 -0.04 -0.04 4.32 4.13 2c4iA1 THR 86 HG23 -0.06 -0.04 -0.22 -0.04 1.22 0.86 2c4iA1 GLY 87 H -0.06 0.80 0.42 -0.55 8.43 9.04 2c4iA1 GLY 87 HA2 -0.15 -0.07 0.34 -0.51 4.01 3.62 2c4iA1 GLY 87 HA3 -0.28 0.22 0.91 -0.51 4.01 4.35 2c4iA1 LYS 88 H -0.37 0.16 0.24 -0.55 8.42 7.90 2c4iA1 LYS 88 HA -0.07 0.33 1.15 -0.75 4.32 4.98 2c4iA1 LYS 88 HB2 -0.16 -0.12 0.13 -0.04 1.87 1.68 2c4iA1 LYS 88 HB3 -0.08 0.06 0.06 -0.04 1.79 1.79 2c4iA1 LYS 88 HG2 -0.08 0.04 -0.10 -0.04 1.46 1.27 2c4iA1 LYS 88 HG3 -0.13 -0.05 -0.03 -0.04 1.46 1.21 2c4iA1 LYS 88 HD2 -0.08 -0.01 -0.00 -0.04 1.69 1.55 2c4iA1 LYS 88 HD3 -0.06 0.02 -0.03 -0.04 1.68 1.57 2c4iA1 LYS 88 HE2 -0.06 -0.01 -0.06 -0.04 2.99 2.82 2c4iA1 LYS 88 HE3 -0.06 0.00 -0.03 -0.04 2.99 2.86 2c4iA1 TRP 89 H 0.13 0.65 0.42 -0.55 7.97 8.63 2c4iA1 TRP 89 HA 0.01 0.24 0.95 -0.75 4.62 5.07 2c4iA1 TRP 89 HB2 -0.05 -0.09 -0.09 -0.04 3.23 2.96 2c4iA1 TRP 89 HB3 0.18 0.01 -0.11 -0.04 3.23 3.26 2c4iA1 TRP 89 HD1 -0.25 0.02 -0.31 -0.04 7.22 6.64 2c4iA1 TRP 89 HE1 -0.28 0.69 -0.24 -0.04 10.20 10.33 2c4iA1 TRP 89 HE3 0.09 -0.03 -0.66 -0.04 7.59 6.96 2c4iA1 TRP 89 HZ2 -0.17 0.33 -0.10 -0.04 7.44 7.46 2c4iA1 TRP 89 HZ3 0.05 0.04 -0.40 -0.04 7.13 6.78 2c4iA1 TRP 89 HH2 -0.04 -0.02 -0.27 -0.04 7.19 6.81 2c4iA1 THR 90 H 0.31 0.77 0.33 -0.55 8.28 9.15 2c4iA1 THR 90 HA 0.11 0.37 0.96 -0.75 4.39 5.08 2c4iA1 THR 90 HB 0.05 -0.07 -0.13 -0.04 4.32 4.13 2c4iA1 THR 90 HG23 0.07 0.02 -0.13 -0.04 1.22 1.14 2c4iA1 ASN 91 H -0.03 0.41 0.19 -0.55 8.53 8.55 2c4iA1 ASN 91 HA -0.15 0.47 1.32 -0.75 4.76 5.64 2c4iA1 ASN 91 HB2 -0.59 -0.06 0.04 -0.04 2.88 2.23 2c4iA1 ASN 91 HB3 -1.60 0.04 -0.23 -0.04 2.79 0.97 2c4iA1 ASN 91 HD21 0.15 -0.02 -0.12 -0.04 7.03 7.01 2c4iA1 ASN 91 HD22 -0.51 0.08 -0.20 -0.04 7.74 7.07 2c4iA1 ASP 92 H -0.10 0.23 0.27 -0.55 8.40 8.26 2c4iA1 ASP 92 HA 0.01 0.15 0.40 -0.75 4.63 4.43 2c4iA1 ASP 92 HB2 0.03 0.05 0.13 -0.04 2.71 2.89 2c4iA1 ASP 92 HB3 0.02 0.06 0.19 -0.04 2.70 2.94 2c4iA1 LEU 93 H -0.01 -0.01 -0.26 -0.55 8.37 7.54 2c4iA1 LEU 93 HA 0.03 0.25 0.78 -0.75 4.35 4.65 2c4iA1 LEU 93 HB2 0.05 -0.12 0.00 -0.04 1.64 1.53 2c4iA1 LEU 93 HB3 0.04 0.03 0.09 -0.04 1.64 1.76 2c4iA1 LEU 93 HG 0.09 -0.07 -0.03 -0.04 1.64 1.60 2c4iA1 LEU 93 HD13 0.10 0.01 -0.05 -0.04 0.93 0.95 2c4iA1 LEU 93 HD23 0.07 0.04 -0.06 -0.04 0.89 0.91 2c4iA1 GLY 94 H -0.00 0.49 -0.25 -0.55 8.43 8.12 2c4iA1 GLY 94 HA2 0.01 0.09 0.30 -0.51 4.01 3.90 2c4iA1 GLY 94 HA3 0.01 0.13 0.60 -0.51 4.01 4.24 2c4iA1 SER 95 H 0.02 -0.11 -0.21 -0.55 8.46 7.61 2c4iA1 SER 95 HA 0.02 0.24 0.59 -0.75 4.49 4.59 2c4iA1 SER 95 HB2 0.08 -0.08 -0.04 -0.04 3.95 3.87 2c4iA1 SER 95 HB3 0.03 0.17 -0.00 -0.04 3.93 4.09 2c4iA1 ASN 96 H -0.09 0.62 0.35 -0.55 8.53 8.86 2c4iA1 ASN 96 HA 0.00 0.36 1.14 -0.75 4.76 5.51 2c4iA1 ASN 96 HB2 -0.04 -0.09 0.10 -0.04 2.88 2.82 2c4iA1 ASN 96 HB3 -0.03 0.02 0.05 -0.04 2.79 2.79 2c4iA1 ASN 96 HD21 0.01 -0.02 -0.10 -0.04 7.03 6.87 2c4iA1 ASN 96 HD22 0.02 0.12 0.06 -0.04 7.74 7.90 2c4iA1 MET 97 H 0.01 0.58 0.28 -0.55 8.47 8.80 2c4iA1 MET 97 HA -0.17 0.18 0.78 -0.75 4.52 4.56 2c4iA1 MET 97 HB2 -0.19 0.11 -0.00 -0.04 2.15 2.03 2c4iA1 MET 97 HB3 -0.62 -0.08 -0.16 -0.04 2.03 1.13 2c4iA1 MET 97 HG2 -0.12 -0.05 -0.18 -0.04 2.63 2.24 2c4iA1 MET 97 HG3 -0.13 0.04 -0.28 -0.04 2.56 2.14 2c4iA1 MET 97 HE3 -1.36 0.00 -0.27 -0.04 2.10 0.43 2c4iA1 THR 98 H -0.07 0.60 0.35 -0.55 8.28 8.61 2c4iA1 THR 98 HA -0.02 0.34 1.10 -0.75 4.39 5.05 2c4iA1 THR 98 HB -0.05 -0.10 0.13 -0.04 4.32 4.26 2c4iA1 THR 98 HG23 -0.06 -0.00 -0.17 -0.04 1.22 0.94 2c4iA1 ILE 99 H -0.03 0.85 0.34 -0.55 8.25 8.86 2c4iA1 ILE 99 HA -0.13 0.15 0.97 -0.75 4.18 4.41 2c4iA1 ILE 99 HB -0.13 0.28 -0.01 -0.04 1.89 1.98 2c4iA1 ILE 99 HG12 -0.41 -0.03 -0.29 -0.04 1.49 0.73 2c4iA1 ILE 99 HG13 -0.30 -0.10 -0.47 -0.04 1.21 0.30 2c4iA1 ILE 99 HG23 -0.46 0.04 -0.31 -0.04 0.93 0.16 2c4iA1 ILE 99 HD13 -0.93 0.01 -0.27 -0.04 0.88 -0.35 2c4iA1 GLY 100 H -0.05 0.50 0.22 -0.55 8.43 8.55 2c4iA1 GLY 100 HA2 -0.05 0.11 0.68 -0.51 4.01 4.23 2c4iA1 GLY 100 HA3 -0.03 -0.02 0.38 -0.51 4.01 3.83 2c4iA1 ALA 101 H -0.02 0.07 0.13 -0.55 8.40 8.04 2c4iA1 ALA 101 HA -0.02 0.04 0.32 -0.75 4.34 3.92 2c4iA1 ALA 101 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 2c4iA1 VAL 102 H -0.01 0.11 0.16 -0.55 8.24 7.96 2c4iA1 VAL 102 HA 0.11 0.27 0.74 -0.75 4.13 4.50 2c4iA1 VAL 102 HB 0.01 -0.05 0.15 -0.04 2.12 2.19 2c4iA1 VAL 102 HG13 0.10 0.07 -0.18 -0.04 0.97 0.92 2c4iA1 VAL 102 HG23 -0.08 -0.01 -0.08 -0.04 0.95 0.74 2c4iA1 ASN 103 H 0.03 0.63 0.17 -0.55 8.53 8.82 2c4iA1 ASN 103 HA 0.01 0.16 0.53 -0.75 4.76 4.70 2c4iA1 ASN 103 HB2 -0.00 -0.09 0.21 -0.04 2.88 2.96 2c4iA1 ASN 103 HB3 -0.00 0.08 0.08 -0.04 2.79 2.91 2c4iA1 ASN 103 HD21 -0.05 0.01 0.02 -0.04 7.03 6.97 2c4iA1 ASN 103 HD22 -0.02 0.05 0.03 -0.04 7.74 7.76 2c4iA1 SER 104 H 0.00 0.12 0.19 -0.55 8.46 8.23 2c4iA1 SER 104 HA 0.01 0.22 0.40 -0.75 4.49 4.36 2c4iA1 SER 104 HB2 0.01 0.07 0.10 -0.04 3.95 4.08 2c4iA1 SER 104 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 2c4iA1 ARG 105 H -0.00 -0.02 -0.04 -0.55 8.46 7.85 2c4iA1 ARG 105 HA 0.01 0.19 0.62 -0.75 4.34 4.41 2c4iA1 ARG 105 HB2 -0.03 -0.09 0.09 -0.04 1.90 1.83 2c4iA1 ARG 105 HB3 -0.00 0.07 0.17 -0.04 1.80 1.99 2c4iA1 ARG 105 HG2 0.02 0.07 0.06 -0.04 1.67 1.78 2c4iA1 ARG 105 HG3 0.01 -0.07 0.02 -0.04 1.67 1.59 2c4iA1 ARG 105 HD2 0.02 0.02 0.04 -0.04 3.22 3.27 2c4iA1 ARG 105 HD3 0.02 0.03 0.03 -0.04 3.22 3.26 2c4iA1 GLY 106 H 0.01 0.31 -0.74 -0.55 8.43 7.46 2c4iA1 GLY 106 HA2 0.06 0.11 0.22 -0.51 4.01 3.88 2c4iA1 GLY 106 HA3 0.03 0.30 0.54 -0.51 4.01 4.37 2c4iA1 GLU 107 H -0.06 -0.11 -0.36 -0.55 8.60 7.53 2c4iA1 GLU 107 HA -0.27 0.27 0.66 -0.75 4.29 4.19 2c4iA1 GLU 107 HB2 -0.12 -0.16 0.08 -0.04 2.09 1.84 2c4iA1 GLU 107 HB3 -0.22 0.06 0.01 -0.04 1.99 1.80 2c4iA1 GLU 107 HG2 -0.76 0.07 -0.00 -0.04 2.34 1.61 2c4iA1 GLU 107 HG3 -0.30 0.07 -0.11 -0.04 2.34 1.96 2c4iA1 PHE 108 H -0.53 0.68 0.39 -0.55 8.34 8.33 2c4iA1 PHE 108 HA -0.07 0.16 0.62 -0.75 4.62 4.57 2c4iA1 PHE 108 HB2 -0.11 0.07 -0.06 -0.04 3.15 3.01 2c4iA1 PHE 108 HB3 -0.08 0.01 -0.16 -0.04 3.06 2.79 2c4iA1 PHE 108 HD2 -0.13 0.07 -0.39 -0.04 7.28 6.79 2c4iA1 PHE 108 HE2 -0.18 -0.00 -0.42 -0.04 7.38 6.73 2c4iA1 PHE 108 HZ 0.14 0.02 -0.34 -0.04 7.32 7.10 2c4iA1 THR 109 H 0.08 0.20 0.19 -0.55 8.28 8.20 2c4iA1 THR 109 HA -0.13 0.28 0.93 -0.75 4.39 4.71 2c4iA1 THR 109 HB -0.22 0.10 0.31 -0.04 4.32 4.47 2c4iA1 THR 109 HG23 0.08 -0.01 -0.06 -0.04 1.22 1.18 2c4iA1 GLY 110 H -0.23 0.52 0.39 -0.55 8.43 8.57 2c4iA1 GLY 110 HA2 -0.08 -0.05 0.38 -0.51 4.01 3.75 2c4iA1 GLY 110 HA3 -0.12 0.22 0.67 -0.51 4.01 4.28 2c4iA1 THR 111 H -0.08 0.57 0.42 -0.55 8.28 8.64 2c4iA1 THR 111 HA -0.04 0.29 1.05 -0.75 4.39 4.93 2c4iA1 THR 111 HB 0.02 0.00 -0.02 -0.04 4.32 4.27 2c4iA1 THR 111 HG23 -0.03 -0.00 -0.19 -0.04 1.22 0.95 2c4iA1 TYR 112 H 0.11 0.66 0.36 -0.55 8.29 8.87 2c4iA1 TYR 112 HA 0.03 0.21 1.10 -0.75 4.56 5.14 2c4iA1 TYR 112 HB2 -0.12 -0.00 -0.22 -0.04 3.06 2.68 2c4iA1 TYR 112 HB3 -0.05 -0.04 0.00 -0.04 2.98 2.85 2c4iA1 TYR 112 HD2 0.18 -0.04 -0.35 -0.04 7.15 6.90 2c4iA1 TYR 112 HE2 0.13 -0.05 -0.24 -0.04 6.85 6.65 2c4iA1 ILE 113 H -0.08 0.89 0.32 -0.55 8.25 8.82 2c4iA1 ILE 113 HA 0.27 0.14 0.96 -0.75 4.18 4.79 2c4iA1 ILE 113 HB 0.02 -0.01 0.17 -0.04 1.89 2.03 2c4iA1 ILE 113 HG12 0.08 -0.02 -0.02 -0.04 1.49 1.49 2c4iA1 ILE 113 HG13 0.07 -0.09 -0.31 -0.04 1.21 0.84 2c4iA1 ILE 113 HG23 0.05 0.02 -0.17 -0.04 0.93 0.78 2c4iA1 ILE 113 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 2c4iA1 THR 114 H 0.45 0.17 0.01 -0.55 8.28 8.35 2c4iA1 THR 114 HA 0.37 0.01 0.51 -0.75 4.39 4.53 2c4iA1 THR 114 HB 0.53 -0.02 0.00 -0.04 4.32 4.79 2c4iA1 THR 114 HG23 0.02 0.00 -0.02 -0.04 1.22 1.18 2c4iA1 ALA 115 H 0.09 0.05 0.08 -0.55 8.40 8.08 2c4iA1 ALA 115 HA 0.00 0.19 0.69 -0.75 4.34 4.46 2c4iA1 ALA 115 HB3 0.02 0.07 -0.10 -0.04 1.41 1.35 2c4iA1 VAL 116 H 0.00 0.05 -0.13 -0.55 8.24 7.61 2c4iA1 VAL 116 HA -0.04 0.24 0.83 -0.75 4.13 4.41 2c4iA1 VAL 116 HB -0.03 0.05 -0.00 -0.04 2.12 2.10 2c4iA1 VAL 116 HG13 0.00 0.02 -0.19 -0.04 0.97 0.75 2c4iA1 VAL 116 HG23 -0.02 -0.05 -0.11 -0.04 0.95 0.74 2c4iA1 THR 117 H -0.06 0.34 0.17 -0.55 8.28 8.18 2c4iA1 THR 117 HA -0.15 0.08 0.74 -0.75 4.39 4.30 2c4iA1 THR 117 HB -0.08 0.03 -0.22 -0.04 4.32 4.01 2c4iA1 THR 117 HG23 -0.04 0.04 -0.07 -0.04 1.22 1.11 2c4iA1 ALA 118 H -0.15 0.08 0.13 -0.55 8.40 7.91 2c4iA1 ALA 118 HA -0.05 0.22 0.82 -0.75 4.34 4.57 2c4iA1 ALA 118 HB3 -0.09 0.01 0.02 -0.04 1.41 1.31 2c4iA1 THR 119 H -0.06 -0.01 0.08 -0.55 8.28 7.74 2c4iA1 THR 119 HA -0.03 0.29 1.01 -0.75 4.39 4.90 2c4iA1 THR 119 HB -0.01 0.03 0.01 -0.04 4.32 4.31 2c4iA1 THR 119 HG23 -0.08 -0.01 -0.06 -0.04 1.22 1.03 2c4iA1 SER 120 H -0.00 0.16 0.05 -0.55 8.46 8.13 2c4iA1 SER 120 HA -0.00 0.16 0.44 -0.75 4.49 4.34 2c4iA1 SER 120 HB2 0.00 0.00 0.18 -0.04 3.95 4.10 2c4iA1 SER 120 HB3 0.00 0.02 0.14 -0.04 3.93 4.06 2c4iA1 ASN 121 H 0.06 0.46 -0.33 -0.55 8.53 8.17 2c4iA1 ASN 121 HA 0.05 0.15 0.87 -0.75 4.76 5.07 2c4iA1 ASN 121 HB2 0.31 -0.09 -0.11 -0.04 2.88 2.95 2c4iA1 ASN 121 HB3 0.18 0.10 0.09 -0.04 2.79 3.11 2c4iA1 ASN 121 HD21 0.02 -0.09 -0.02 -0.04 7.03 6.90 2c4iA1 ASN 121 HD22 0.07 -0.07 -0.03 -0.04 7.74 7.67 2c4iA1 GLU 122 H 0.02 0.12 0.12 -0.55 8.60 8.32 2c4iA1 GLU 122 HA -0.10 0.04 0.46 -0.75 4.29 3.94 2c4iA1 GLU 122 HB2 -0.01 0.00 0.09 -0.04 2.09 2.13 2c4iA1 GLU 122 HB3 -0.06 0.06 0.04 -0.04 1.99 1.99 2c4iA1 GLU 122 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.31 2c4iA1 GLU 122 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 2c4iA1 ILE 123 H -0.27 0.10 0.14 -0.55 8.25 7.67 2c4iA1 ILE 123 HA -1.74 0.02 0.42 -0.75 4.18 2.13 2c4iA1 ILE 123 HB -0.27 -0.00 0.07 -0.04 1.89 1.64 2c4iA1 ILE 123 HG12 -0.75 -0.05 -0.10 -0.04 1.49 0.55 2c4iA1 ILE 123 HG13 -0.39 0.03 -0.01 -0.04 1.21 0.79 2c4iA1 ILE 123 HG23 -0.27 0.03 -0.20 -0.04 0.93 0.45 2c4iA1 ILE 123 HD13 -0.15 0.03 -0.30 -0.04 0.88 0.42 2c4iA1 LYS 124 H -0.57 0.13 0.17 -0.55 8.42 7.59 2c4iA1 LYS 124 HA 0.02 0.14 0.79 -0.75 4.32 4.52 2c4iA1 LYS 124 HB2 0.35 -0.09 -0.07 -0.04 1.87 2.02 2c4iA1 LYS 124 HB3 0.19 0.15 -0.04 -0.04 1.79 2.05 2c4iA1 LYS 124 HG2 0.07 -0.03 0.05 -0.04 1.46 1.51 2c4iA1 LYS 124 HG3 0.04 0.07 -0.26 -0.04 1.46 1.27 2c4iA1 LYS 124 HD2 0.17 0.05 -0.08 -0.04 1.69 1.79 2c4iA1 LYS 124 HD3 0.11 0.01 -0.01 -0.04 1.68 1.76 2c4iA1 LYS 124 HE2 0.06 -0.03 0.00 -0.04 2.99 2.98 2c4iA1 LYS 124 HE3 0.05 -0.00 -0.05 -0.04 2.99 2.94 2c4iA1 GLU 125 H 0.10 0.12 0.12 -0.55 8.60 8.39 2c4iA1 GLU 125 HA 0.20 0.16 0.58 -0.75 4.29 4.48 2c4iA1 GLU 125 HB2 0.07 -0.00 0.09 -0.04 2.09 2.21 2c4iA1 GLU 125 HB3 0.08 -0.01 0.09 -0.04 1.99 2.11 2c4iA1 GLU 125 HG2 0.07 0.02 -0.22 -0.04 2.34 2.16 2c4iA1 GLU 125 HG3 0.08 -0.00 -0.16 -0.04 2.34 2.22 2c4iA1 SER 126 H 0.19 0.43 0.40 -0.55 8.46 8.94 2c4iA1 SER 126 HA 0.11 0.23 0.93 -0.75 4.49 5.00 2c4iA1 SER 126 HB2 0.08 -0.05 0.08 -0.04 3.95 4.02 2c4iA1 SER 126 HB3 -0.10 0.20 -0.17 -0.04 3.93 3.82 2c4iA1 PRO 127 HA -0.10 0.22 0.92 -0.51 4.44 4.96 2c4iA1 PRO 127 HB2 -0.10 0.03 0.04 -0.04 2.28 2.21 2c4iA1 PRO 127 HB3 -0.04 -0.00 0.19 -0.04 2.02 2.13 2c4iA1 PRO 127 HG2 0.04 0.03 0.15 -0.04 2.03 2.22 2c4iA1 PRO 127 HG3 0.05 0.03 0.14 -0.04 2.03 2.22 2c4iA1 PRO 127 HD2 0.01 0.34 0.32 -0.04 3.68 4.31 2c4iA1 PRO 127 HD3 0.04 0.11 0.25 -0.04 3.65 4.01 2c4iA1 LEU 128 H -0.29 0.53 0.35 -0.55 8.37 8.41 2c4iA1 LEU 128 HA -0.11 0.39 0.94 -0.75 4.35 4.82 2c4iA1 LEU 128 HB2 -0.00 0.01 -0.18 -0.04 1.64 1.43 2c4iA1 LEU 128 HB3 -0.11 -0.03 -0.28 -0.04 1.64 1.18 2c4iA1 LEU 128 HG -0.18 -0.12 -0.31 -0.04 1.64 0.99 2c4iA1 LEU 128 HD13 -0.28 0.01 -0.52 -0.04 0.93 0.10 2c4iA1 LEU 128 HD23 -0.24 0.00 -0.40 -0.04 0.89 0.21 2c4iA1 HIS 129 H 0.05 0.53 0.29 -0.55 8.41 8.73 2c4iA1 HIS 129 HA -0.14 0.23 0.94 -0.75 4.63 4.91 2c4iA1 HIS 129 HB2 -0.11 -0.04 0.05 -0.04 3.26 3.12 2c4iA1 HIS 129 HB3 -0.14 0.03 0.08 -0.04 3.20 3.12 2c4iA1 HIS 129 HD2 -0.08 0.02 -0.24 -0.04 6.97 6.62 2c4iA1 HIS 129 HE1 -0.04 -0.04 0.00 -0.04 7.75 7.63 2c4iA1 GLY 130 H -0.58 0.66 0.36 -0.55 8.43 8.33 2c4iA1 GLY 130 HA2 -0.17 0.08 0.74 -0.51 4.01 4.16 2c4iA1 GLY 130 HA3 -0.42 0.09 0.52 -0.51 4.01 3.69 2c4iA1 THR 131 H -0.16 0.64 0.39 -0.55 8.28 8.60 2c4iA1 THR 131 HA -0.28 0.27 0.85 -0.75 4.39 4.48 2c4iA1 THR 131 HB -0.05 0.00 -0.06 -0.04 4.32 4.17 2c4iA1 THR 131 HG23 -0.24 -0.04 -0.24 -0.04 1.22 0.66 2c4iA1 GLN 132 H 0.14 0.60 0.29 -0.55 8.47 8.96 2c4iA1 GLN 132 HA 0.27 0.18 1.03 -0.75 4.36 5.09 2c4iA1 GLN 132 HB2 0.31 -0.07 -0.04 -0.04 2.15 2.30 2c4iA1 GLN 132 HB3 0.16 -0.02 0.03 -0.04 2.02 2.15 2c4iA1 GLN 132 HG2 0.11 0.08 -0.24 -0.04 2.40 2.31 2c4iA1 GLN 132 HG3 0.22 0.08 -0.21 -0.04 2.39 2.44 2c4iA1 GLN 132 HE21 -0.02 0.00 -0.09 -0.04 6.97 6.82 2c4iA1 GLN 132 HE22 0.11 0.10 -0.17 -0.04 7.69 7.68 2c4iA1 ASN 133 H 0.12 0.79 0.23 -0.55 8.53 9.12 2c4iA1 ASN 133 HA 0.07 -0.01 0.34 -0.75 4.76 4.41 2c4iA1 ASN 133 HB2 0.08 0.16 0.08 -0.04 2.88 3.15 2c4iA1 ASN 133 HB3 0.06 -0.06 0.14 -0.04 2.79 2.88 2c4iA1 ASN 133 HD21 0.15 0.10 0.05 -0.04 7.03 7.29 2c4iA1 ASN 133 HD22 0.08 -0.12 -0.06 -0.04 7.74 7.60 2c4iA1 THR 134 H 0.05 0.19 0.21 -0.55 8.28 8.19 2c4iA1 THR 134 HA 0.03 0.04 0.26 -0.75 4.39 3.97 2c4iA1 THR 134 HB 0.02 -0.01 0.00 -0.04 4.32 4.30 2c4iA1 THR 134 HG23 0.03 0.03 0.02 -0.04 1.22 1.26 2c4iA1 ILE 135 H 0.02 0.08 -0.41 -0.55 8.25 7.39 2c4iA1 ILE 135 HA 0.00 0.18 0.26 -0.75 4.18 3.87 2c4iA1 ILE 135 HB -0.01 0.09 -0.24 -0.04 1.89 1.69 2c4iA1 ILE 135 HG12 -0.03 -0.02 0.08 -0.04 1.49 1.48 2c4iA1 ILE 135 HG13 -0.01 0.09 0.16 -0.04 1.21 1.40 2c4iA1 ILE 135 HG23 -0.05 -0.02 0.01 -0.04 0.93 0.83 2c4iA1 ILE 135 HD13 -0.02 -0.02 0.04 -0.04 0.88 0.85 2c4iA1 GLY 140 HA2 0.03 0.16 0.37 -0.51 4.01 4.06 2c4iA1 GLY 140 HA3 0.04 -0.06 -0.73 -0.51 4.01 2.76 2c4iA1 SER 141 H 0.13 0.04 0.14 -0.55 8.46 8.23 2c4iA1 SER 141 HA 0.07 0.25 1.02 -0.75 4.49 5.08 2c4iA1 SER 141 HB2 0.07 0.21 0.15 -0.04 3.95 4.35 2c4iA1 SER 141 HB3 0.01 -0.07 0.01 -0.04 3.93 3.84 2c4iA1 THR 142 H 0.13 0.62 0.37 -0.55 8.28 8.85 2c4iA1 THR 142 HA 0.14 0.17 0.98 -0.75 4.39 4.93 2c4iA1 THR 142 HB 0.01 -0.00 -0.00 -0.04 4.32 4.28 2c4iA1 THR 142 HG23 0.00 -0.01 -0.31 -0.04 1.22 0.86 2c4iA1 THR 143 H -0.09 0.46 0.32 -0.55 8.28 8.42 2c4iA1 THR 143 HA 0.07 0.39 1.14 -0.75 4.39 5.23 2c4iA1 THR 143 HB 0.17 -0.08 0.02 -0.04 4.32 4.39 2c4iA1 THR 143 HG23 -0.48 0.01 -0.27 -0.04 1.22 0.44 2c4iA1 VAL 144 H -0.05 0.53 0.32 -0.55 8.24 8.49 2c4iA1 VAL 144 HA -0.01 0.29 1.10 -0.75 4.13 4.75 2c4iA1 VAL 144 HB -0.04 0.03 0.00 -0.04 2.12 2.07 2c4iA1 VAL 144 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.87 2c4iA1 VAL 144 HG23 -0.05 -0.01 -0.07 -0.04 0.95 0.78 2c4iA1 PHE 145 H -0.13 0.71 0.34 -0.55 8.34 8.71 2c4iA1 PHE 145 HA -0.02 0.28 0.98 -0.75 4.62 5.11 2c4iA1 PHE 145 HB2 -1.53 -0.05 -0.06 -0.04 3.15 1.47 2c4iA1 PHE 145 HB3 -0.27 0.02 -0.18 -0.04 3.06 2.59 2c4iA1 PHE 145 HD2 0.00 0.03 -0.31 -0.04 7.28 6.97 2c4iA1 PHE 145 HE2 0.05 -0.02 -0.26 -0.04 7.38 7.10 2c4iA1 PHE 145 HZ -0.07 -0.03 -0.23 -0.04 7.32 6.95 2c4iA1 THR 146 H -0.01 0.71 0.39 -0.55 8.28 8.82 2c4iA1 THR 146 HA -0.27 0.22 0.80 -0.75 4.39 4.38 2c4iA1 THR 146 HB -0.09 -0.05 -0.06 -0.04 4.32 4.08 2c4iA1 THR 146 HG23 -0.07 0.01 -0.08 -0.04 1.22 1.04 2c4iA1 GLY 147 H -0.93 0.52 0.33 -0.55 8.43 7.80 2c4iA1 GLY 147 HA2 -0.22 0.03 0.45 -0.51 4.01 3.76 2c4iA1 GLY 147 HA3 -0.30 0.22 0.65 -0.51 4.01 4.06 2c4iA1 GLN 148 H -0.07 0.48 0.34 -0.55 8.47 8.67 2c4iA1 GLN 148 HA -0.14 0.27 0.90 -0.75 4.36 4.64 2c4iA1 GLN 148 HB2 -0.23 -0.01 -0.14 -0.04 2.15 1.73 2c4iA1 GLN 148 HB3 -0.69 -0.10 0.00 -0.04 2.02 1.19 2c4iA1 GLN 148 HG2 -0.79 0.04 -0.31 -0.04 2.40 1.31 2c4iA1 GLN 148 HG3 -0.26 0.07 -0.36 -0.04 2.39 1.80 2c4iA1 GLN 148 HE21 -0.02 0.36 0.14 -0.04 6.97 7.41 2c4iA1 GLN 148 HE22 -0.22 0.34 0.07 -0.04 7.69 7.85 2c4iA1 CYS 149 H -0.01 0.67 0.06 -0.55 8.50 8.66 2c4iA1 CYS 149 HA 0.07 0.12 0.74 -0.75 4.58 4.75 2c4iA1 CYS 149 HB2 -0.03 -0.03 -0.10 -0.04 2.97 2.78 2c4iA1 CYS 149 HB3 -0.01 0.07 0.10 -0.04 2.97 3.10 2c4iA1 PHE 150 H 0.26 0.64 0.29 -0.55 8.34 8.98 2c4iA1 PHE 150 HA 0.08 0.19 0.86 -0.75 4.62 4.99 2c4iA1 PHE 150 HB2 0.10 -0.02 0.05 -0.04 3.15 3.24 2c4iA1 PHE 150 HB3 0.08 0.00 -0.12 -0.04 3.06 2.97 2c4iA1 PHE 150 HD2 0.08 0.05 -0.07 -0.04 7.28 7.30 2c4iA1 PHE 150 HE2 0.04 0.03 -0.22 -0.04 7.38 7.19 2c4iA1 PHE 150 HZ 0.02 -0.00 -0.13 -0.04 7.32 7.16 2c4iA1 ILE 151 H 0.20 0.19 0.09 -0.55 8.25 8.18 2c4iA1 ILE 151 HA 0.14 0.20 0.81 -0.75 4.18 4.58 2c4iA1 ILE 151 HB 0.10 -0.05 0.13 -0.04 1.89 2.03 2c4iA1 ILE 151 HG12 0.07 0.04 -0.19 -0.04 1.49 1.37 2c4iA1 ILE 151 HG13 0.10 -0.11 -0.27 -0.04 1.21 0.89 2c4iA1 ILE 151 HG23 0.06 0.08 -0.12 -0.04 0.93 0.91 2c4iA1 ILE 151 HD13 0.06 0.01 -0.27 -0.04 0.88 0.65 2c4iA1 ASP 152 H 0.12 0.74 0.06 -0.55 8.40 8.78 2c4iA1 ASP 152 HA 0.07 0.01 0.49 -0.75 4.63 4.44 2c4iA1 ASP 152 HB2 0.09 0.34 0.05 -0.04 2.71 3.15 2c4iA1 ASP 152 HB3 0.06 -0.22 -0.04 -0.04 2.70 2.45 2c4iA1 ARG 153 H 0.03 0.10 0.15 -0.55 8.46 8.19 2c4iA1 ARG 153 HA 0.03 0.15 0.39 -0.75 4.34 4.16 2c4iA1 ARG 153 HB2 0.02 -0.02 0.16 -0.04 1.90 2.02 2c4iA1 ARG 153 HB3 0.02 -0.03 0.10 -0.04 1.80 1.85 2c4iA1 ARG 153 HG2 0.02 0.03 -0.07 -0.04 1.67 1.60 2c4iA1 ARG 153 HG3 0.02 0.04 0.09 -0.04 1.67 1.77 2c4iA1 ARG 153 HD2 0.01 0.00 0.03 -0.04 3.22 3.22 2c4iA1 ARG 153 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 2c4iA1 ASN 154 H 0.03 0.01 -0.20 -0.55 8.53 7.82 2c4iA1 ASN 154 HA 0.02 0.19 0.63 -0.75 4.76 4.85 2c4iA1 ASN 154 HB2 0.02 0.06 0.14 -0.04 2.88 3.05 2c4iA1 ASN 154 HB3 0.02 -0.02 0.06 -0.04 2.79 2.81 2c4iA1 ASN 154 HD21 0.03 0.03 -0.03 -0.04 7.03 7.02 2c4iA1 ASN 154 HD22 0.02 0.03 0.00 -0.04 7.74 7.75 2c4iA1 GLY 155 H 0.04 0.58 -0.58 -0.55 8.43 7.92 2c4iA1 GLY 155 HA2 0.04 0.12 0.23 -0.51 4.01 3.89 2c4iA1 GLY 155 HA3 0.02 0.07 0.46 -0.51 4.01 4.05 2c4iA1 LYS 156 H 0.04 -0.06 -0.47 -0.55 8.42 7.37 2c4iA1 LYS 156 HA 0.02 0.13 0.63 -0.75 4.32 4.35 2c4iA1 LYS 156 HB2 0.06 -0.13 -0.03 -0.04 1.87 1.72 2c4iA1 LYS 156 HB3 0.05 0.12 0.03 -0.04 1.79 1.95 2c4iA1 LYS 156 HG2 0.02 0.01 -0.10 -0.04 1.46 1.35 2c4iA1 LYS 156 HG3 0.02 -0.02 -0.02 -0.04 1.46 1.41 2c4iA1 LYS 156 HD2 -0.01 0.02 0.05 -0.04 1.69 1.71 2c4iA1 LYS 156 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.61 2c4iA1 LYS 156 HE2 -0.00 -0.05 0.00 -0.04 2.99 2.91 2c4iA1 LYS 156 HE3 -0.01 0.04 0.04 -0.04 2.99 3.02 2c4iA1 GLU 157 H 0.05 0.12 0.18 -0.55 8.60 8.40 2c4iA1 GLU 157 HA 0.18 0.32 0.86 -0.75 4.29 4.90 2c4iA1 GLU 157 HB2 0.14 -0.09 0.11 -0.04 2.09 2.21 2c4iA1 GLU 157 HB3 0.39 0.04 -0.04 -0.04 1.99 2.34 2c4iA1 GLU 157 HG2 0.11 0.06 -0.04 -0.04 2.34 2.44 2c4iA1 GLU 157 HG3 0.04 -0.02 0.06 -0.04 2.34 2.38 2c4iA1 VAL 158 H 0.27 0.63 0.32 -0.55 8.24 8.92 2c4iA1 VAL 158 HA 0.38 0.30 0.75 -0.75 4.13 4.80 2c4iA1 VAL 158 HB 0.20 -0.00 -0.07 -0.04 2.12 2.20 2c4iA1 VAL 158 HG13 0.26 -0.02 -0.03 -0.04 0.97 1.13 2c4iA1 VAL 158 HG23 0.22 0.00 -0.17 -0.04 0.95 0.97 2c4iA1 LEU 159 H 0.28 0.63 0.22 -0.55 8.37 8.96 2c4iA1 LEU 159 HA 0.21 0.33 1.08 -0.75 4.35 5.22 2c4iA1 LEU 159 HB2 0.16 -0.14 0.01 -0.04 1.64 1.63 2c4iA1 LEU 159 HB3 0.18 0.06 -0.16 -0.04 1.64 1.68 2c4iA1 LEU 159 HG -1.05 0.01 -0.18 -0.04 1.64 0.37 2c4iA1 LEU 159 HD13 -1.53 0.00 -0.25 -0.04 0.93 -0.89 2c4iA1 LEU 159 HD23 -0.59 0.03 -0.32 -0.04 0.89 -0.03 2c4iA1 LYS 160 H 0.34 0.49 0.21 -0.55 8.42 8.90 2c4iA1 LYS 160 HA 0.26 0.13 1.02 -0.75 4.32 4.98 2c4iA1 LYS 160 HB2 0.41 -0.01 0.18 -0.04 1.87 2.41 2c4iA1 LYS 160 HB3 0.21 0.02 0.05 -0.04 1.79 2.03 2c4iA1 LYS 160 HG2 0.23 0.02 -0.18 -0.04 1.46 1.49 2c4iA1 LYS 160 HG3 0.39 0.02 -0.09 -0.04 1.46 1.74 2c4iA1 LYS 160 HD2 0.06 -0.03 -0.05 -0.04 1.69 1.64 2c4iA1 LYS 160 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2c4iA1 LYS 160 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 2c4iA1 LYS 160 HE3 0.13 0.03 -0.03 -0.04 2.99 3.08 2c4iA1 THR 161 H 0.27 0.47 0.29 -0.55 8.28 8.77 2c4iA1 THR 161 HA 0.10 0.27 1.14 -0.75 4.39 5.15 2c4iA1 THR 161 HB 0.34 0.06 -0.07 -0.04 4.32 4.61 2c4iA1 THR 161 HG23 0.43 -0.01 -0.49 -0.04 1.22 1.10 2c4iA1 MET 162 H 0.04 0.68 0.45 -0.55 8.47 9.09 2c4iA1 MET 162 HA -0.13 0.17 0.90 -0.75 4.52 4.70 2c4iA1 MET 162 HB2 -0.10 -0.03 0.08 -0.04 2.15 2.06 2c4iA1 MET 162 HB3 -0.23 0.08 0.19 -0.04 2.03 2.03 2c4iA1 MET 162 HG2 -0.05 0.05 -0.04 -0.04 2.63 2.55 2c4iA1 MET 162 HG3 -0.03 -0.04 -0.18 -0.04 2.56 2.28 2c4iA1 MET 162 HE3 -0.20 0.02 -0.05 -0.04 2.10 1.83 2c4iA1 TRP 163 H -0.73 0.59 0.33 -0.55 7.97 7.60 2c4iA1 TRP 163 HA -0.31 0.29 1.05 -0.75 4.62 4.89 2c4iA1 TRP 163 HB2 -0.72 0.06 -0.10 -0.04 3.23 2.42 2c4iA1 TRP 163 HB3 -1.22 -0.05 -0.18 -0.04 3.23 1.73 2c4iA1 TRP 163 HD1 0.11 -0.05 -0.53 -0.04 7.22 6.70 2c4iA1 TRP 163 HE1 0.08 0.38 -0.38 -0.04 10.20 10.24 2c4iA1 TRP 163 HE3 -0.17 0.06 -0.67 -0.04 7.59 6.76 2c4iA1 TRP 163 HZ2 0.01 0.02 -0.11 -0.04 7.44 7.32 2c4iA1 TRP 163 HZ3 -0.07 -0.01 -0.44 -0.04 7.13 6.56 2c4iA1 TRP 163 HH2 -0.03 0.05 -0.25 -0.04 7.19 6.92 2c4iA1 LEU 164 H 0.02 0.48 0.32 -0.55 8.37 8.65 2c4iA1 LEU 164 HA 0.09 0.41 0.94 -0.75 4.35 5.03 2c4iA1 LEU 164 HB2 -0.02 -0.09 0.09 -0.04 1.64 1.57 2c4iA1 LEU 164 HB3 -0.01 0.05 -0.04 -0.04 1.64 1.59 2c4iA1 LEU 164 HG -0.10 -0.07 -0.32 -0.04 1.64 1.11 2c4iA1 LEU 164 HD13 -0.10 -0.00 -0.31 -0.04 0.93 0.48 2c4iA1 LEU 164 HD23 -0.14 0.03 -0.07 -0.04 0.89 0.67 2c4iA1 LEU 165 H 0.28 0.69 0.21 -0.55 8.37 9.01 2c4iA1 LEU 165 HA 0.10 0.20 1.00 -0.75 4.35 4.89 2c4iA1 LEU 165 HB2 -0.09 -0.04 -0.06 -0.04 1.64 1.40 2c4iA1 LEU 165 HB3 0.23 -0.05 0.10 -0.04 1.64 1.88 2c4iA1 LEU 165 HG -0.01 0.03 -0.31 -0.04 1.64 1.32 2c4iA1 LEU 165 HD13 -0.05 0.03 -0.17 -0.04 0.93 0.70 2c4iA1 LEU 165 HD23 -0.14 -0.02 -0.10 -0.04 0.89 0.59 2c4iA1 ARG 166 H 0.05 0.68 0.36 -0.55 8.46 9.00 2c4iA1 ARG 166 HA -0.01 0.30 0.95 -0.75 4.34 4.83 2c4iA1 ARG 166 HB2 -0.05 -0.07 -0.02 -0.04 1.90 1.72 2c4iA1 ARG 166 HB3 -0.03 -0.04 0.24 -0.04 1.80 1.92 2c4iA1 ARG 166 HG2 -0.14 -0.01 0.03 -0.04 1.67 1.51 2c4iA1 ARG 166 HG3 -0.05 0.08 -0.32 -0.04 1.67 1.35 2c4iA1 ARG 166 HD2 -0.03 0.11 -0.01 -0.04 3.22 3.25 2c4iA1 ARG 166 HD3 -0.06 -0.10 -0.07 -0.04 3.22 2.95 2c4iA1 SER 167 H -0.03 0.79 0.40 -0.55 8.46 9.08 2c4iA1 SER 167 HA -0.01 0.04 0.77 -0.75 4.49 4.53 2c4iA1 SER 167 HB2 -0.05 0.01 0.08 -0.04 3.95 3.94 2c4iA1 SER 167 HB3 -0.04 0.06 0.01 -0.04 3.93 3.92 2c4iA1 SER 168 H -0.01 0.16 0.09 -0.55 8.46 8.16 2c4iA1 SER 168 HA -0.01 0.06 0.69 -0.75 4.49 4.47 2c4iA1 SER 168 HB2 -0.01 0.19 0.18 -0.04 3.95 4.28 2c4iA1 SER 168 HB3 -0.00 -0.04 0.16 -0.04 3.93 4.00 2c4iA1 VAL 169 H 0.05 0.19 0.14 -0.55 8.24 8.07 2c4iA1 VAL 169 HA 0.02 0.19 0.77 -0.75 4.13 4.36 2c4iA1 VAL 169 HB 0.03 -0.18 0.05 -0.04 2.12 1.98 2c4iA1 VAL 169 HG13 -0.06 0.09 -0.27 -0.04 0.97 0.69 2c4iA1 VAL 169 HG23 0.23 -0.02 -0.24 -0.04 0.95 0.87 2c4iA1 ASN 170 H 0.05 0.09 0.11 -0.55 8.53 8.23 2c4iA1 ASN 170 HA 0.08 0.27 0.62 -0.75 4.76 4.98 2c4iA1 ASN 170 HB2 0.04 -0.06 0.05 -0.04 2.88 2.87 2c4iA1 ASN 170 HB3 0.05 0.02 0.10 -0.04 2.79 2.91 2c4iA1 ASN 170 HD21 0.01 0.05 -0.04 -0.04 7.03 7.01 2c4iA1 ASN 170 HD22 0.02 -0.05 0.01 -0.04 7.74 7.67 2c4iA1 ASP 171 H 0.10 0.14 0.00 -0.55 8.40 8.10 2c4iA1 ASP 171 HA 0.14 0.22 0.42 -0.75 4.63 4.65 2c4iA1 ASP 171 HB2 0.02 -0.07 0.12 -0.04 2.71 2.74 2c4iA1 ASP 171 HB3 0.05 0.23 0.03 -0.04 2.70 2.97 2c4iA1 ILE 172 H -0.12 0.24 0.09 -0.55 8.25 7.91 2c4iA1 ILE 172 HA -1.17 0.14 0.36 -0.75 4.18 2.76 2c4iA1 ILE 172 HB -0.60 0.05 0.10 -0.04 1.89 1.39 2c4iA1 ILE 172 HG12 -0.30 -0.01 -0.01 -0.04 1.49 1.13 2c4iA1 ILE 172 HG13 -1.05 0.05 0.08 -0.04 1.21 0.25 2c4iA1 ILE 172 HG23 -0.11 0.01 -0.04 -0.04 0.93 0.74 2c4iA1 ILE 172 HD13 -0.12 0.01 -0.02 -0.04 0.88 0.71 2c4iA1 GLY 173 H -0.05 0.07 -0.40 -0.55 8.43 7.50 2c4iA1 GLY 173 HA2 0.05 0.08 0.33 -0.51 4.01 3.96 2c4iA1 GLY 173 HA3 0.05 0.05 0.24 -0.51 4.01 3.84 2c4iA1 ASP 174 H -0.01 0.48 -0.36 -0.55 8.40 7.96 2c4iA1 ASP 174 HA -0.10 0.20 0.87 -0.75 4.63 4.84 2c4iA1 ASP 174 HB2 -0.03 0.02 0.07 -0.04 2.71 2.73 2c4iA1 ASP 174 HB3 -0.15 0.03 0.12 -0.04 2.70 2.66 2c4iA1 ASP 175 H -0.04 0.46 -0.21 -0.55 8.40 8.06 2c4iA1 ASP 175 HA 0.03 0.09 0.31 -0.75 4.63 4.31 2c4iA1 ASP 175 HB2 -0.18 -0.02 0.16 -0.04 2.71 2.63 2c4iA1 ASP 175 HB3 -0.02 0.04 0.13 -0.04 2.70 2.81 2c4iA1 TRP 176 H 0.21 0.13 -0.24 -0.55 7.97 7.52 2c4iA1 TRP 176 HA -0.01 0.05 0.35 -0.75 4.62 4.26 2c4iA1 TRP 176 HB2 -0.02 0.01 0.06 -0.04 3.23 3.24 2c4iA1 TRP 176 HB3 -0.02 -0.02 0.06 -0.04 3.23 3.21 2c4iA1 TRP 176 HD1 -0.02 0.12 -0.00 -0.04 7.22 7.27 2c4iA1 TRP 176 HE1 -0.01 0.03 0.06 -0.04 10.20 10.24 2c4iA1 TRP 176 HE3 -0.01 -0.00 -0.23 -0.04 7.59 7.30 2c4iA1 TRP 176 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.37 2c4iA1 TRP 176 HZ3 -0.01 0.00 -0.05 -0.04 7.13 7.03 2c4iA1 TRP 176 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.12 2c4iA1 LYS 177 H -0.93 0.37 -0.48 -0.55 8.42 6.83 2c4iA1 LYS 177 HA -0.50 0.19 0.77 -0.75 4.32 4.02 2c4iA1 LYS 177 HB2 -0.74 -0.01 0.13 -0.04 1.87 1.22 2c4iA1 LYS 177 HB3 -2.77 -0.05 -0.03 -0.04 1.79 -1.10 2c4iA1 LYS 177 HG2 -1.37 -0.03 0.04 -0.04 1.46 0.06 2c4iA1 LYS 177 HG3 -0.58 0.08 -0.08 -0.04 1.46 0.85 2c4iA1 LYS 177 HD2 -0.34 0.00 -0.00 -0.04 1.69 1.31 2c4iA1 LYS 177 HD3 -0.62 -0.03 0.01 -0.04 1.68 1.00 2c4iA1 LYS 177 HE2 -0.16 -0.01 0.04 -0.04 2.99 2.81 2c4iA1 LYS 177 HE3 -0.21 -0.01 0.03 -0.04 2.99 2.76 2c4iA1 ALA 178 H -0.20 0.49 -0.19 -0.55 8.40 7.96 2c4iA1 ALA 178 HA -0.13 0.08 0.44 -0.75 4.34 3.98 2c4iA1 ALA 178 HB3 -0.04 0.05 0.11 -0.04 1.41 1.49 2c4iA1 THR 179 H -0.07 0.17 -0.33 -0.55 8.28 7.50 2c4iA1 THR 179 HA -0.01 0.39 1.24 -0.75 4.39 5.25 2c4iA1 THR 179 HB -0.03 -0.02 0.05 -0.04 4.32 4.27 2c4iA1 THR 179 HG23 -0.03 -0.01 -0.20 -0.04 1.22 0.94 2c4iA1 ARG 180 H 0.07 0.63 0.33 -0.55 8.46 8.93 2c4iA1 ARG 180 HA 0.02 0.19 1.00 -0.75 4.34 4.79 2c4iA1 ARG 180 HB2 0.23 -0.04 0.09 -0.04 1.90 2.15 2c4iA1 ARG 180 HB3 0.24 0.01 0.02 -0.04 1.80 2.03 2c4iA1 ARG 180 HG2 0.04 0.02 0.01 -0.04 1.67 1.70 2c4iA1 ARG 180 HG3 0.02 0.05 -0.13 -0.04 1.67 1.57 2c4iA1 ARG 180 HD2 0.05 -0.03 -0.04 -0.04 3.22 3.16 2c4iA1 ARG 180 HD3 0.11 -0.02 -0.03 -0.04 3.22 3.25 2c4iA1 VAL 181 H -0.11 0.23 0.22 -0.55 8.24 8.03 2c4iA1 VAL 181 HA -0.51 0.35 1.02 -0.75 4.13 4.25 2c4iA1 VAL 181 HB -0.19 0.01 -0.10 -0.04 2.12 1.79 2c4iA1 VAL 181 HG13 -0.18 -0.01 0.02 -0.04 0.97 0.75 2c4iA1 VAL 181 HG23 -0.32 0.02 0.05 -0.04 0.95 0.66 2c4iA1 GLY 182 H -1.92 0.45 0.28 -0.55 8.43 6.69 2c4iA1 GLY 182 HA2 -0.58 0.07 0.16 -0.51 4.01 3.15 2c4iA1 GLY 182 HA3 -0.99 0.05 0.58 -0.51 4.01 3.14 2c4iA1 ILE 183 H -0.11 0.18 0.21 -0.55 8.25 7.97 2c4iA1 ILE 183 HA -0.13 0.26 1.12 -0.75 4.18 4.67 2c4iA1 ILE 183 HB 0.07 0.08 0.15 -0.04 1.89 2.15 2c4iA1 ILE 183 HG12 0.01 0.02 0.00 -0.04 1.49 1.48 2c4iA1 ILE 183 HG13 0.06 -0.06 0.08 -0.04 1.21 1.25 2c4iA1 ILE 183 HG23 -0.09 -0.00 -0.09 -0.04 0.93 0.71 2c4iA1 ILE 183 HD13 0.09 -0.02 -0.16 -0.04 0.88 0.74 2c4iA1 ASN 184 H 0.32 0.59 0.18 -0.55 8.53 9.07 2c4iA1 ASN 184 HA 0.18 0.03 0.21 -0.75 4.76 4.43 2c4iA1 ASN 184 HB2 0.65 0.01 -0.14 -0.04 2.88 3.36 2c4iA1 ASN 184 HB3 -0.36 -0.02 -0.19 -0.04 2.79 2.19 2c4iA1 ASN 184 HD21 0.18 -0.00 0.02 -0.04 7.03 7.19 2c4iA1 ASN 184 HD22 0.09 -0.14 0.14 -0.04 7.74 7.78 2c4iA1 ILE 185 H 0.01 0.07 0.16 -0.55 8.25 7.95 2c4iA1 ILE 185 HA 0.21 0.44 1.14 -0.75 4.18 5.21 2c4iA1 ILE 185 HB 0.07 -0.07 0.14 -0.04 1.89 1.99 2c4iA1 ILE 185 HG12 0.11 0.03 -0.01 -0.04 1.49 1.58 2c4iA1 ILE 185 HG13 0.13 -0.04 -0.25 -0.04 1.21 1.01 2c4iA1 ILE 185 HG23 0.15 0.02 -0.12 -0.04 0.93 0.93 2c4iA1 ILE 185 HD13 0.07 -0.01 -0.01 -0.04 0.88 0.89 2c4iA1 PHE 186 H 0.42 0.66 0.31 -0.55 8.34 9.18 2c4iA1 PHE 186 HA 0.19 0.36 1.13 -0.75 4.62 5.53 2c4iA1 PHE 186 HB2 -0.12 -0.07 -0.01 -0.04 3.15 2.91 2c4iA1 PHE 186 HB3 0.20 0.05 -0.16 -0.04 3.06 3.12 2c4iA1 PHE 186 HD2 0.10 0.07 -0.35 -0.04 7.28 7.06 2c4iA1 PHE 186 HE2 0.13 0.00 -0.33 -0.04 7.38 7.15 2c4iA1 PHE 186 HZ -0.01 -0.00 -0.28 -0.04 7.32 6.99 2c4iA1 THR 187 H 0.38 0.65 0.39 -0.55 8.28 9.14 2c4iA1 THR 187 HA 0.44 0.23 0.87 -0.75 4.39 5.18 2c4iA1 THR 187 HB 0.11 0.05 0.11 -0.04 4.32 4.55 2c4iA1 THR 187 HG23 0.16 -0.01 -0.17 -0.04 1.22 1.17 2c4iA1 ARG 188 H -0.11 0.19 0.18 -0.55 8.46 8.17 2c4iA1 ARG 188 HA -0.59 0.18 0.76 -0.75 4.34 3.93 2c4iA1 ARG 188 HB2 -0.45 -0.04 0.18 -0.04 1.90 1.55 2c4iA1 ARG 188 HB3 -0.50 0.00 0.02 -0.04 1.80 1.28 2c4iA1 ARG 188 HG2 -2.60 0.02 -0.15 -0.04 1.67 -1.11 2c4iA1 ARG 188 HG3 -1.88 -0.01 -0.06 -0.04 1.67 -0.33 2c4iA1 ARG 188 HD2 -0.64 -0.12 0.07 -0.04 3.22 2.50 2c4iA1 ARG 188 HD3 -0.89 0.21 -0.02 -0.04 3.22 2.47 2c4iA1 LEU 189 H -0.24 0.63 0.26 -0.55 8.37 8.47 2c4iA1 LEU 189 HA -0.09 0.16 0.55 -0.75 4.35 4.22 2c4iA1 LEU 189 HB2 -0.11 -0.00 0.03 -0.04 1.64 1.51 2c4iA1 LEU 189 HB3 -0.07 -0.01 0.04 -0.04 1.64 1.56 2c4iA1 LEU 189 HG -0.03 -0.01 -0.21 -0.04 1.64 1.35 2c4iA1 LEU 189 HD13 -0.03 -0.00 -0.11 -0.04 0.93 0.76 2c4iA1 LEU 189 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 2c4iA1 SER 200 HA -0.00 -0.06 0.23 -0.75 4.49 3.91 2c4iA1 SER 200 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 2c4iA1 SER 200 HB3 0.01 0.01 -0.06 -0.04 3.93 3.84 2c4iA1 ALA 201 H 0.01 0.11 0.05 -0.55 8.40 8.02 2c4iA1 ALA 201 HA 0.01 0.12 0.44 -0.75 4.34 4.15 2c4iA1 ALA 201 HB3 0.02 -0.00 0.16 -0.04 1.41 1.55 2c4iA1 ARG 202 H 0.01 0.68 -0.17 -0.55 8.46 8.43 2c4iA1 ARG 202 HA 0.02 0.04 0.44 -0.75 4.34 4.08 2c4iA1 ARG 202 HB2 0.02 -0.02 -0.00 -0.04 1.90 1.85 2c4iA1 ARG 202 HB3 0.01 -0.05 0.02 -0.04 1.80 1.75 2c4iA1 ARG 202 HG2 0.01 0.24 0.14 -0.04 1.67 2.02 2c4iA1 ARG 202 HG3 0.01 -0.29 0.25 -0.04 1.67 1.60 2c4iA1 ARG 202 HD2 0.01 -0.02 0.01 -0.04 3.22 3.19 2c4iA1 ARG 202 HD3 0.01 -0.03 0.04 -0.04 3.22 3.19 2c4iA1 LYS 203 H 0.02 0.13 0.12 -0.55 8.42 8.13 2c4iA1 LYS 203 HA 0.03 0.15 0.89 -0.75 4.32 4.64 2c4iA1 LYS 203 HB2 0.02 -0.01 0.02 -0.04 1.87 1.86 2c4iA1 LYS 203 HB3 0.01 -0.07 0.11 -0.04 1.79 1.80 2c4iA1 LYS 203 HG2 0.01 0.02 -0.50 -0.04 1.46 0.95 2c4iA1 LYS 203 HG3 0.02 0.13 0.01 -0.04 1.46 1.57 2c4iA1 LYS 203 HD2 0.01 0.03 -0.05 -0.04 1.69 1.63 2c4iA1 LYS 203 HD3 0.01 -0.07 -0.03 -0.04 1.68 1.55 2c4iA1 LYS 203 HE2 0.00 -0.07 -0.14 -0.04 2.99 2.74 2c4iA1 LYS 203 HE3 0.00 0.07 -0.10 -0.04 2.99 2.92 2c4iA1 CYS 204 H 0.03 0.87 0.32 -0.55 8.50 9.18 2c4iA1 CYS 204 HA 0.06 0.01 0.66 -0.75 4.58 4.56 2c4iA1 CYS 204 HB2 0.06 -0.03 -0.02 -0.04 2.97 2.95 2c4iA1 CYS 204 HB3 0.03 0.06 0.16 -0.04 2.97 3.17 2c4iA1 SER 205 H 0.07 0.20 0.15 -0.55 8.46 8.33 2c4iA1 SER 205 HA -0.02 0.17 0.81 -0.75 4.49 4.69 2c4iA1 SER 205 HB2 -0.00 0.06 -0.09 -0.04 3.95 3.87 2c4iA1 SER 205 HB3 0.01 0.06 0.08 -0.04 3.93 4.04 2c4iA1 LEU 206 H -0.14 0.15 0.06 -0.55 8.37 7.90 2c4iA1 LEU 206 HA -0.08 0.13 0.41 -0.75 4.35 4.06 2c4iA1 LEU 206 HB2 -0.58 -0.00 -0.07 -0.04 1.64 0.95 2c4iA1 LEU 206 HB3 -0.88 -0.02 -0.14 -0.04 1.64 0.56 2c4iA1 LEU 206 HG -0.49 0.02 -0.26 -0.04 1.64 0.88 2c4iA1 LEU 206 HD13 -0.51 0.01 -0.20 -0.04 0.93 0.19 2c4iA1 LEU 206 HD23 -1.46 -0.01 -0.24 -0.04 0.89 -0.86 2c4iA1 THR 207 H -0.04 -0.05 -0.25 -0.55 8.28 7.39 2c4iA1 THR 207 HA -0.04 0.23 0.39 -0.75 4.39 4.22 2c4iA1 THR 207 HB -0.04 -0.05 0.00 -0.04 4.32 4.19 2c4iA1 THR 207 HG23 -0.05 0.01 -0.13 -0.04 1.22 1.01 2c4iA1 GLY 208 H -0.02 0.47 0.36 -0.55 8.43 8.69 2c4iA1 GLY 208 HA2 -0.18 -0.04 0.30 -0.51 4.01 3.58 2c4iA1 GLY 208 HA3 -0.41 0.20 0.77 -0.51 4.01 4.06 2c4iA1 LYS 209 H -0.36 0.16 0.22 -0.55 8.42 7.88 2c4iA1 LYS 209 HA -0.06 0.28 1.10 -0.75 4.32 4.89 2c4iA1 LYS 209 HB2 -0.14 -0.11 0.15 -0.04 1.87 1.72 2c4iA1 LYS 209 HB3 -0.07 0.07 0.10 -0.04 1.79 1.84 2c4iA1 LYS 209 HG2 -0.10 0.01 -0.18 -0.04 1.46 1.15 2c4iA1 LYS 209 HG3 -0.13 -0.02 0.04 -0.04 1.46 1.32 2c4iA1 LYS 209 HD2 -0.07 -0.00 -0.00 -0.04 1.69 1.58 2c4iA1 LYS 209 HD3 -0.06 0.02 -0.02 -0.04 1.68 1.58 2c4iA1 LYS 209 HE2 -0.07 0.00 -0.02 -0.04 2.99 2.87 2c4iA1 LYS 209 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.89 2c4iA1 TRP 210 H 0.15 0.81 0.44 -0.55 7.97 8.82 2c4iA1 TRP 210 HA 0.01 0.23 1.01 -0.75 4.62 5.11 2c4iA1 TRP 210 HB2 -0.05 -0.07 -0.07 -0.04 3.23 3.00 2c4iA1 TRP 210 HB3 0.16 0.01 -0.12 -0.04 3.23 3.24 2c4iA1 TRP 210 HD1 -0.22 0.04 -0.32 -0.04 7.22 6.67 2c4iA1 TRP 210 HE1 -0.26 0.47 -0.36 -0.04 10.20 10.00 2c4iA1 TRP 210 HE3 0.10 -0.04 -0.70 -0.04 7.59 6.90 2c4iA1 TRP 210 HZ2 -0.19 0.22 -0.14 -0.04 7.44 7.28 2c4iA1 TRP 210 HZ3 0.05 0.03 -0.36 -0.04 7.13 6.81 2c4iA1 TRP 210 HH2 -0.06 -0.00 -0.22 -0.04 7.19 6.87 2c4iA1 THR 211 H 0.26 0.63 0.38 -0.55 8.28 9.00 2c4iA1 THR 211 HA 0.12 0.31 0.81 -0.75 4.39 4.88 2c4iA1 THR 211 HB 0.04 0.00 0.04 -0.04 4.32 4.36 2c4iA1 THR 211 HG23 0.06 -0.00 -0.07 -0.04 1.22 1.16 2c4iA1 ASN 212 H -0.02 0.40 0.17 -0.55 8.53 8.53 2c4iA1 ASN 212 HA -0.19 0.52 1.16 -0.75 4.76 5.50 2c4iA1 ASN 212 HB2 -0.64 -0.08 0.07 -0.04 2.88 2.19 2c4iA1 ASN 212 HB3 -1.58 0.04 -0.22 -0.04 2.79 0.99 2c4iA1 ASN 212 HD21 0.16 -0.01 -0.11 -0.04 7.03 7.03 2c4iA1 ASN 212 HD22 -0.28 0.08 -0.18 -0.04 7.74 7.32 2c4iA1 ASP 213 H -0.10 0.14 0.24 -0.55 8.40 8.12 2c4iA1 ASP 213 HA 0.01 0.17 0.40 -0.75 4.63 4.45 2c4iA1 ASP 213 HB2 0.03 0.06 0.14 -0.04 2.71 2.89 2c4iA1 ASP 213 HB3 0.02 0.04 0.15 -0.04 2.70 2.87 2c4iA1 LEU 214 H -0.01 -0.04 -0.26 -0.55 8.37 7.51 2c4iA1 LEU 214 HA 0.03 0.28 0.90 -0.75 4.35 4.81 2c4iA1 LEU 214 HB2 0.05 -0.12 -0.00 -0.04 1.64 1.52 2c4iA1 LEU 214 HB3 0.04 0.04 0.08 -0.04 1.64 1.76 2c4iA1 LEU 214 HG 0.09 -0.08 -0.05 -0.04 1.64 1.55 2c4iA1 LEU 214 HD13 0.10 0.01 -0.05 -0.04 0.93 0.95 2c4iA1 LEU 214 HD23 0.07 0.05 -0.05 -0.04 0.89 0.92 2c4iA1 GLY 215 H -0.00 0.34 -0.20 -0.55 8.43 8.02 2c4iA1 GLY 215 HA2 0.01 0.07 0.30 -0.51 4.01 3.88 2c4iA1 GLY 215 HA3 0.01 0.21 0.71 -0.51 4.01 4.43 2c4iA1 SER 216 H 0.02 -0.10 -0.25 -0.55 8.46 7.59 2c4iA1 SER 216 HA 0.01 0.27 0.61 -0.75 4.49 4.64 2c4iA1 SER 216 HB2 0.09 -0.07 -0.04 -0.04 3.95 3.88 2c4iA1 SER 216 HB3 0.03 0.17 0.03 -0.04 3.93 4.12 2c4iA1 ASN 217 H -0.13 0.61 0.34 -0.55 8.53 8.80 2c4iA1 ASN 217 HA -0.01 0.32 1.08 -0.75 4.76 5.40 2c4iA1 ASN 217 HB2 -0.04 -0.06 0.13 -0.04 2.88 2.87 2c4iA1 ASN 217 HB3 -0.03 -0.00 0.02 -0.04 2.79 2.74 2c4iA1 ASN 217 HD21 -0.00 0.05 -0.03 -0.04 7.03 7.01 2c4iA1 ASN 217 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67 2c4iA1 MET 218 H 0.01 0.60 0.34 -0.55 8.47 8.87 2c4iA1 MET 218 HA -0.16 0.17 0.83 -0.75 4.52 4.61 2c4iA1 MET 218 HB2 -0.19 0.17 0.08 -0.04 2.15 2.18 2c4iA1 MET 218 HB3 -0.61 -0.07 -0.19 -0.04 2.03 1.12 2c4iA1 MET 218 HG2 -0.09 -0.07 -0.21 -0.04 2.63 2.22 2c4iA1 MET 218 HG3 -0.11 0.02 -0.28 -0.04 2.56 2.14 2c4iA1 MET 218 HE3 -1.23 0.00 -0.28 -0.04 2.10 0.56 2c4iA1 THR 219 H -0.07 0.52 0.35 -0.55 8.28 8.53 2c4iA1 THR 219 HA 0.01 0.31 1.11 -0.75 4.39 5.06 2c4iA1 THR 219 HB -0.04 -0.09 0.13 -0.04 4.32 4.28 2c4iA1 THR 219 HG23 -0.05 0.00 -0.11 -0.04 1.22 1.02 2c4iA1 ILE 220 H 0.02 0.68 0.34 -0.55 8.25 8.73 2c4iA1 ILE 220 HA -0.10 0.16 1.05 -0.75 4.18 4.53 2c4iA1 ILE 220 HB -0.09 0.23 0.08 -0.04 1.89 2.07 2c4iA1 ILE 220 HG12 -0.34 -0.02 -0.24 -0.04 1.49 0.85 2c4iA1 ILE 220 HG13 -0.27 -0.11 -0.52 -0.04 1.21 0.27 2c4iA1 ILE 220 HG23 -0.40 0.03 -0.30 -0.04 0.93 0.23 2c4iA1 ILE 220 HD13 -0.91 0.01 -0.25 -0.04 0.88 -0.31 2c4iA1 GLY 221 H -0.04 0.73 0.33 -0.55 8.43 8.91 2c4iA1 GLY 221 HA2 -0.03 0.03 0.50 -0.51 4.01 4.00 2c4iA1 GLY 221 HA3 -0.02 -0.01 0.41 -0.51 4.01 3.88 2c4iA1 ALA 222 H -0.01 0.05 0.15 -0.55 8.40 8.04 2c4iA1 ALA 222 HA -0.02 0.07 0.43 -0.75 4.34 4.06 2c4iA1 ALA 222 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 2c4iA1 VAL 223 H -0.00 0.14 0.13 -0.55 8.24 7.96 2c4iA1 VAL 223 HA 0.10 0.32 0.80 -0.75 4.13 4.60 2c4iA1 VAL 223 HB 0.01 -0.04 0.15 -0.04 2.12 2.19 2c4iA1 VAL 223 HG13 0.10 0.06 -0.21 -0.04 0.97 0.88 2c4iA1 VAL 223 HG23 -0.07 -0.02 -0.12 -0.04 0.95 0.70 2c4iA1 ASN 224 H 0.03 0.52 0.18 -0.55 8.53 8.71 2c4iA1 ASN 224 HA 0.01 0.12 0.40 -0.75 4.76 4.54 2c4iA1 ASN 224 HB2 0.00 -0.07 0.19 -0.04 2.88 2.96 2c4iA1 ASN 224 HB3 0.00 0.09 0.10 -0.04 2.79 2.94 2c4iA1 ASN 224 HD21 -0.04 0.01 0.01 -0.04 7.03 6.97 2c4iA1 ASN 224 HD22 -0.02 0.05 0.02 -0.04 7.74 7.76 2c4iA1 SER 225 H 0.01 0.13 0.18 -0.55 8.46 8.23 2c4iA1 SER 225 HA 0.02 0.19 0.37 -0.75 4.49 4.31 2c4iA1 SER 225 HB2 0.01 0.06 0.10 -0.04 3.95 4.08 2c4iA1 SER 225 HB3 0.01 0.02 0.14 -0.04 3.93 4.06 2c4iA1 ARG 226 H 0.01 -0.02 -0.17 -0.55 8.46 7.72 2c4iA1 ARG 226 HA 0.02 0.19 0.67 -0.75 4.34 4.47 2c4iA1 ARG 226 HB2 -0.01 -0.09 0.06 -0.04 1.90 1.83 2c4iA1 ARG 226 HB3 0.02 0.06 0.13 -0.04 1.80 1.97 2c4iA1 ARG 226 HG2 0.03 0.08 0.04 -0.04 1.67 1.77 2c4iA1 ARG 226 HG3 0.02 -0.07 0.02 -0.04 1.67 1.59 2c4iA1 ARG 226 HD2 0.05 0.02 0.04 -0.04 3.22 3.29 2c4iA1 ARG 226 HD3 0.03 0.02 0.03 -0.04 3.22 3.26 2c4iA1 GLY 227 H 0.02 0.40 -0.50 -0.55 8.43 7.81 2c4iA1 GLY 227 HA2 0.06 0.09 0.23 -0.51 4.01 3.88 2c4iA1 GLY 227 HA3 0.04 0.28 0.57 -0.51 4.01 4.39 2c4iA1 GLU 228 H -0.05 -0.11 -0.27 -0.55 8.60 7.63 2c4iA1 GLU 228 HA -0.27 0.31 0.79 -0.75 4.29 4.37 2c4iA1 GLU 228 HB2 -0.13 -0.13 0.03 -0.04 2.09 1.82 2c4iA1 GLU 228 HB3 -0.30 0.07 0.08 -0.04 1.99 1.80 2c4iA1 GLU 228 HG2 -0.83 0.06 -0.04 -0.04 2.34 1.49 2c4iA1 GLU 228 HG3 -0.22 0.04 -0.18 -0.04 2.34 1.94 2c4iA1 PHE 229 H -0.53 0.63 0.41 -0.55 8.34 8.30 2c4iA1 PHE 229 HA -0.08 0.16 0.70 -0.75 4.62 4.64 2c4iA1 PHE 229 HB2 -0.12 0.05 -0.12 -0.04 3.15 2.92 2c4iA1 PHE 229 HB3 -0.09 0.03 -0.27 -0.04 3.06 2.69 2c4iA1 PHE 229 HD2 -0.15 0.06 -0.41 -0.04 7.28 6.75 2c4iA1 PHE 229 HE2 -0.20 -0.00 -0.50 -0.04 7.38 6.64 2c4iA1 PHE 229 HZ 0.17 0.03 -0.34 -0.04 7.32 7.14 2c4iA1 THR 230 H 0.06 0.20 0.21 -0.55 8.28 8.21 2c4iA1 THR 230 HA -0.23 0.30 1.09 -0.75 4.39 4.80 2c4iA1 THR 230 HB -0.05 -0.07 0.11 -0.04 4.32 4.26 2c4iA1 THR 230 HG23 -0.28 0.03 0.12 -0.04 1.22 1.05 2c4iA1 GLY 231 H -0.30 0.64 0.44 -0.55 8.43 8.67 2c4iA1 GLY 231 HA2 -0.10 -0.02 0.43 -0.51 4.01 3.80 2c4iA1 GLY 231 HA3 -0.14 0.25 0.68 -0.51 4.01 4.29 2c4iA1 THR 232 H -0.09 0.48 0.42 -0.55 8.28 8.55 2c4iA1 THR 232 HA -0.05 0.25 0.97 -0.75 4.39 4.81 2c4iA1 THR 232 HB 0.00 -0.01 -0.00 -0.04 4.32 4.27 2c4iA1 THR 232 HG23 -0.03 -0.00 -0.17 -0.04 1.22 0.97 2c4iA1 TYR 233 H 0.08 0.45 0.30 -0.55 8.29 8.58 2c4iA1 TYR 233 HA 0.00 0.22 1.01 -0.75 4.56 5.05 2c4iA1 TYR 233 HB2 -0.15 -0.01 -0.29 -0.04 3.06 2.57 2c4iA1 TYR 233 HB3 -0.11 -0.02 0.00 -0.04 2.98 2.82 2c4iA1 TYR 233 HD2 0.12 -0.03 -0.34 -0.04 7.15 6.85 2c4iA1 TYR 233 HE2 0.13 -0.05 -0.24 -0.04 6.85 6.65 2c4iA1 ILE 234 H -0.10 0.78 0.30 -0.55 8.25 8.69 2c4iA1 ILE 234 HA 0.24 0.17 0.90 -0.75 4.18 4.74 2c4iA1 ILE 234 HB 0.02 -0.02 0.18 -0.04 1.89 2.02 2c4iA1 ILE 234 HG12 0.08 -0.01 0.01 -0.04 1.49 1.52 2c4iA1 ILE 234 HG13 0.05 -0.11 -0.28 -0.04 1.21 0.83 2c4iA1 ILE 234 HG23 0.07 0.03 -0.13 -0.04 0.93 0.86 2c4iA1 ILE 234 HD13 0.02 0.01 -0.04 -0.04 0.88 0.82 2c4iA1 THR 235 H 0.40 0.22 -0.01 -0.55 8.28 8.34 2c4iA1 THR 235 HA 0.31 -0.03 0.59 -0.75 4.39 4.50 2c4iA1 THR 235 HB 0.51 -0.03 0.00 -0.04 4.32 4.77 2c4iA1 THR 235 HG23 -0.11 0.02 -0.01 -0.04 1.22 1.08 2c4iA1 ALA 236 H 0.08 0.02 0.08 -0.55 8.40 8.04 2c4iA1 ALA 236 HA 0.02 0.17 0.53 -0.75 4.34 4.31 2c4iA1 ALA 236 HB3 0.02 0.06 -0.15 -0.04 1.41 1.30 2c4iA1 VAL 237 H 0.00 0.01 -0.20 -0.55 8.24 7.50 2c4iA1 VAL 237 HA -0.03 0.24 0.85 -0.75 4.13 4.43 2c4iA1 VAL 237 HB -0.04 0.05 -0.01 -0.04 2.12 2.08 2c4iA1 VAL 237 HG13 0.00 0.02 -0.17 -0.04 0.97 0.77 2c4iA1 VAL 237 HG23 -0.03 -0.05 -0.10 -0.04 0.95 0.73 2c4iA1 THR 238 H -0.07 0.27 0.15 -0.55 8.28 8.08 2c4iA1 THR 238 HA -0.24 0.11 0.81 -0.75 4.39 4.31 2c4iA1 THR 238 HB -0.13 0.03 -0.20 -0.04 4.32 3.98 2c4iA1 THR 238 HG23 -0.07 0.02 -0.06 -0.04 1.22 1.07 2c4iA1 ALA 239 H -0.23 0.10 0.11 -0.55 8.40 7.84 2c4iA1 ALA 239 HA -0.08 0.24 0.92 -0.75 4.34 4.67 2c4iA1 ALA 239 HB3 -0.10 0.01 0.03 -0.04 1.41 1.31 2c4iA1 THR 240 H -0.14 0.01 0.04 -0.55 8.28 7.64 2c4iA1 THR 240 HA -0.05 0.31 1.07 -0.75 4.39 4.96 2c4iA1 THR 240 HB -0.03 -0.11 0.08 -0.04 4.32 4.22 2c4iA1 THR 240 HG23 -0.06 0.04 -0.05 -0.04 1.22 1.10 2c4iA1 SER 241 H -0.02 0.16 0.08 -0.55 8.46 8.14 2c4iA1 SER 241 HA -0.02 0.21 0.69 -0.75 4.49 4.62 2c4iA1 SER 241 HB2 0.00 0.00 0.15 -0.04 3.95 4.06 2c4iA1 SER 241 HB3 -0.01 0.01 0.03 -0.04 3.93 3.91 2c4iA1 ASN 242 H 0.00 -0.03 -0.39 -0.55 8.53 7.57 2c4iA1 ASN 242 HA 0.10 0.11 0.75 -0.75 4.76 4.96 2c4iA1 ASN 242 HB2 0.08 -0.07 -0.14 -0.04 2.88 2.71 2c4iA1 ASN 242 HB3 0.27 0.22 0.11 -0.04 2.79 3.35 2c4iA1 ASN 242 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 2c4iA1 ASN 242 HD22 0.04 -0.08 0.10 -0.04 7.74 7.76 2c4iA1 GLU 243 H 0.11 0.12 0.11 -0.55 8.60 8.39 2c4iA1 GLU 243 HA -0.04 0.09 0.61 -0.75 4.29 4.20 2c4iA1 GLU 243 HB2 -0.17 -0.01 0.08 -0.04 2.09 1.96 2c4iA1 GLU 243 HB3 -0.52 -0.02 0.13 -0.04 1.99 1.53 2c4iA1 GLU 243 HG2 -0.15 0.10 -0.34 -0.04 2.34 1.91 2c4iA1 GLU 243 HG3 -0.13 0.00 -0.02 -0.04 2.34 2.16 2c4iA1 ILE 244 H -0.01 0.18 0.07 -0.55 8.25 7.94 2c4iA1 ILE 244 HA 0.14 0.22 0.77 -0.75 4.18 4.56 2c4iA1 ILE 244 HB -0.00 -0.01 0.03 -0.04 1.89 1.86 2c4iA1 ILE 244 HG12 -0.09 0.08 -0.10 -0.04 1.49 1.34 2c4iA1 ILE 244 HG13 -0.28 -0.07 -0.05 -0.04 1.21 0.76 2c4iA1 ILE 244 HG23 0.15 0.05 -0.01 -0.04 0.93 1.08 2c4iA1 ILE 244 HD13 -0.02 -0.02 -0.43 -0.04 0.88 0.38 2c4iA1 LYS 245 H 0.18 0.59 0.21 -0.55 8.42 8.84 2c4iA1 LYS 245 HA 0.06 0.11 0.80 -0.75 4.32 4.53 2c4iA1 LYS 245 HB2 0.14 0.04 0.02 -0.04 1.87 2.02 2c4iA1 LYS 245 HB3 0.08 -0.04 0.15 -0.04 1.79 1.93 2c4iA1 LYS 245 HG2 -0.02 -0.02 -0.02 -0.04 1.46 1.36 2c4iA1 LYS 245 HG3 -0.03 -0.00 -0.29 -0.04 1.46 1.09 2c4iA1 LYS 245 HD2 0.16 -0.01 -0.07 -0.04 1.69 1.73 2c4iA1 LYS 245 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 2c4iA1 LYS 245 HE2 -0.16 -0.01 -0.04 -0.04 2.99 2.74 2c4iA1 LYS 245 HE3 -0.49 0.03 -0.06 -0.04 2.99 2.43 2c4iA1 GLU 246 H 0.08 0.06 0.14 -0.55 8.60 8.34 2c4iA1 GLU 246 HA 0.15 0.18 0.65 -0.75 4.29 4.52 2c4iA1 GLU 246 HB2 0.06 -0.01 0.12 -0.04 2.09 2.22 2c4iA1 GLU 246 HB3 0.06 -0.03 0.10 -0.04 1.99 2.08 2c4iA1 GLU 246 HG2 0.05 0.01 -0.19 -0.04 2.34 2.17 2c4iA1 GLU 246 HG3 0.06 -0.01 -0.14 -0.04 2.34 2.21 2c4iA1 SER 247 H 0.16 0.56 0.44 -0.55 8.46 9.07 2c4iA1 SER 247 HA 0.08 0.20 0.98 -0.75 4.49 5.00 2c4iA1 SER 247 HB2 -0.03 -0.06 0.06 -0.04 3.95 3.88 2c4iA1 SER 247 HB3 -0.06 0.28 -0.05 -0.04 3.93 4.06 2c4iA1 PRO 248 HA -0.08 0.20 0.74 -0.51 4.44 4.78 2c4iA1 PRO 248 HB2 0.04 0.02 0.09 -0.04 2.28 2.39 2c4iA1 PRO 248 HB3 0.01 -0.01 0.16 -0.04 2.02 2.14 2c4iA1 PRO 248 HG2 0.05 -0.01 0.16 -0.04 2.03 2.19 2c4iA1 PRO 248 HG3 0.06 0.03 0.15 -0.04 2.03 2.23 2c4iA1 PRO 248 HD2 0.00 0.50 0.37 -0.04 3.68 4.50 2c4iA1 PRO 248 HD3 0.04 0.10 0.29 -0.04 3.65 4.04 2c4iA1 LEU 249 H -0.26 0.59 0.31 -0.55 8.37 8.47 2c4iA1 LEU 249 HA -0.09 0.36 0.99 -0.75 4.35 4.86 2c4iA1 LEU 249 HB2 -0.07 0.03 -0.16 -0.04 1.64 1.41 2c4iA1 LEU 249 HB3 -0.15 -0.02 -0.25 -0.04 1.64 1.18 2c4iA1 LEU 249 HG -0.24 -0.15 -0.19 -0.04 1.64 1.02 2c4iA1 LEU 249 HD13 -0.46 0.01 -0.48 -0.04 0.93 -0.04 2c4iA1 LEU 249 HD23 -0.33 0.01 -0.35 -0.04 0.89 0.18 2c4iA1 HIS 250 H 0.04 0.54 0.31 -0.55 8.41 8.75 2c4iA1 HIS 250 HA -0.20 0.24 1.02 -0.75 4.63 4.93 2c4iA1 HIS 250 HB2 -0.12 -0.02 0.04 -0.04 3.26 3.12 2c4iA1 HIS 250 HB3 -0.17 0.03 0.06 -0.04 3.20 3.08 2c4iA1 HIS 250 HD2 -0.10 -0.01 0.03 -0.04 6.97 6.84 2c4iA1 HIS 250 HE1 -0.05 0.02 -0.08 -0.04 7.75 7.60 2c4iA1 GLY 251 H -0.71 0.59 0.37 -0.55 8.43 8.13 2c4iA1 GLY 251 HA2 -0.18 0.06 0.72 -0.51 4.01 4.10 2c4iA1 GLY 251 HA3 -0.42 0.14 0.56 -0.51 4.01 3.79 2c4iA1 THR 252 H -0.10 0.35 0.33 -0.55 8.28 8.31 2c4iA1 THR 252 HA -0.24 0.29 0.78 -0.75 4.39 4.46 2c4iA1 THR 252 HB -0.00 0.18 -0.04 -0.04 4.32 4.42 2c4iA1 THR 252 HG23 -0.21 -0.04 -0.21 -0.04 1.22 0.72 2c4iA1 GLN 253 H 0.19 0.66 0.31 -0.55 8.47 9.08 2c4iA1 GLN 253 HA 0.28 0.15 0.90 -0.75 4.36 4.93 2c4iA1 GLN 253 HB2 0.17 -0.08 -0.03 -0.04 2.15 2.17 2c4iA1 GLN 253 HB3 0.15 -0.00 0.13 -0.04 2.02 2.25 2c4iA1 GLN 253 HG2 0.08 0.13 -0.28 -0.04 2.40 2.29 2c4iA1 GLN 253 HG3 0.09 0.03 -0.04 -0.04 2.39 2.43 2c4iA1 GLN 253 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.87 2c4iA1 GLN 253 HE22 0.03 0.10 -0.10 -0.04 7.69 7.68 2c4iA1 ASN 254 H 0.11 0.73 0.25 -0.55 8.53 9.07 2c4iA1 ASN 254 HA 0.05 0.06 0.63 -0.75 4.76 4.74 2c4iA1 ASN 254 HB2 0.05 0.01 -0.07 -0.04 2.88 2.83 2c4iA1 ASN 254 HB3 0.04 -0.03 0.15 -0.04 2.79 2.91 2c4iA1 ASN 254 HD21 0.04 0.34 0.20 -0.04 7.03 7.57 2c4iA1 ASN 254 HD22 0.06 0.13 0.00 -0.04 7.74 7.90 2c4iA1 THR 255 H 0.04 0.17 0.18 -0.55 8.28 8.13 2c4iA1 THR 255 HA 0.03 0.23 0.85 -0.75 4.39 4.75 2c4iA1 THR 255 HB 0.03 -0.06 0.17 -0.04 4.32 4.42 2c4iA1 THR 255 HG23 0.04 0.05 -0.14 -0.04 1.22 1.12 2c4iA1 ILE 256 H 0.03 0.15 -0.03 -0.55 8.25 7.85 2c4iA1 ILE 256 HA 0.03 0.04 0.52 -0.75 4.18 4.02 2c4iA1 ILE 256 HB 0.02 0.03 -0.14 -0.04 1.89 1.76 2c4iA1 ILE 256 HG12 0.04 -0.03 0.12 -0.04 1.49 1.58 2c4iA1 ILE 256 HG13 0.03 -0.02 -0.13 -0.04 1.21 1.05 2c4iA1 ILE 256 HG23 0.03 -0.03 -0.33 -0.04 0.93 0.57 2c4iA1 ILE 256 HD13 0.06 -0.00 0.01 -0.04 0.88 0.90 2c4iA1 ASN 257 H 0.03 0.14 0.16 -0.55 8.53 8.31 2c4iA1 ASN 257 HA 0.02 0.01 0.28 -0.75 4.76 4.33 2c4iA1 ASN 257 HB2 0.02 0.15 0.16 -0.04 2.88 3.17 2c4iA1 ASN 257 HB3 0.02 -0.00 0.15 -0.04 2.79 2.92 2c4iA1 ASN 257 HD21 0.02 -0.02 -0.11 -0.04 7.03 6.88 2c4iA1 ASN 257 HD22 0.01 0.02 -0.11 -0.04 7.74 7.63 2c4iA1 LYS 258 H 0.02 0.39 -0.26 -0.55 8.42 8.02 2c4iA1 LYS 258 HA 0.02 0.06 0.22 -0.75 4.32 3.87 2c4iA1 LYS 258 HB2 0.02 -0.06 -0.15 -0.04 1.87 1.64 2c4iA1 LYS 258 HB3 0.02 0.01 0.12 -0.04 1.79 1.89 2c4iA1 LYS 258 HG2 0.02 0.00 0.05 -0.04 1.46 1.49 2c4iA1 LYS 258 HG3 0.02 0.18 0.14 -0.04 1.46 1.77 2c4iA1 LYS 258 HD2 0.02 -0.06 -0.01 -0.04 1.69 1.60 2c4iA1 LYS 258 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 2c4iA1 LYS 258 HE2 0.02 0.00 0.03 -0.04 2.99 2.99 2c4iA1 LYS 258 HE3 0.02 0.05 0.05 -0.04 2.99 3.06 2c4iA1 ARG 259 H 0.02 0.09 -0.27 -0.55 8.46 7.75 2c4iA1 ARG 259 HA 0.02 0.12 0.41 -0.75 4.34 4.13 2c4iA1 ARG 259 HB2 0.01 0.01 -0.22 -0.04 1.90 1.66 2c4iA1 ARG 259 HB3 0.01 -0.12 0.01 -0.04 1.80 1.66 2c4iA1 ARG 259 HG2 0.01 0.12 -0.09 -0.04 1.67 1.67 2c4iA1 ARG 259 HG3 0.00 -0.03 -0.04 -0.04 1.67 1.57 2c4iA1 ARG 259 HD2 0.02 0.22 -0.16 -0.04 3.22 3.26 2c4iA1 ARG 259 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.10 2c4iA1 THR 260 H 0.02 0.12 0.20 -0.55 8.28 8.08 2c4iA1 THR 260 HA 0.02 0.10 0.69 -0.75 4.39 4.44 2c4iA1 THR 260 HB 0.04 0.20 0.27 -0.04 4.32 4.79 2c4iA1 THR 260 HG23 0.03 -0.01 0.10 -0.04 1.22 1.30 2c4iA1 GLN 261 H 0.01 -0.01 -0.18 -0.55 8.47 7.74 2c4iA1 GLN 261 HA -0.03 0.37 0.93 -0.75 4.36 4.87 2c4iA1 GLN 261 HB2 -0.03 -0.05 0.18 -0.04 2.15 2.21 2c4iA1 GLN 261 HB3 -0.20 0.07 0.11 -0.04 2.02 1.96 2c4iA1 GLN 261 HG2 0.08 0.07 -0.04 -0.04 2.40 2.46 2c4iA1 GLN 261 HG3 0.06 -0.11 -0.17 -0.04 2.39 2.13 2c4iA1 GLN 261 HE21 0.23 0.03 0.03 -0.04 6.97 7.23 2c4iA1 GLN 261 HE22 0.13 0.00 0.05 -0.04 7.69 7.83 2c4iA1 PRO 262 HA -0.00 -0.00 0.48 -0.51 4.44 4.40 2c4iA1 PRO 262 HB2 0.07 0.06 0.09 -0.04 2.28 2.46 2c4iA1 PRO 262 HB3 0.03 0.11 0.13 -0.04 2.02 2.25 2c4iA1 PRO 262 HG2 0.04 -0.12 0.03 -0.04 2.03 1.94 2c4iA1 PRO 262 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 2c4iA1 PRO 262 HD2 -0.00 0.16 0.13 -0.04 3.68 3.93 2c4iA1 PRO 262 HD3 0.01 0.22 -0.32 -0.04 3.65 3.52 2c4iA1 THR 263 H -0.01 0.15 0.29 -0.55 8.28 8.17 2c4iA1 THR 263 HA -0.11 0.18 1.04 -0.75 4.39 4.75 2c4iA1 THR 263 HB -0.12 0.03 0.18 -0.04 4.32 4.37 2c4iA1 THR 263 HG23 -0.07 -0.03 -0.10 -0.04 1.22 0.98 2c4iA1 PHE 264 H -0.44 0.53 0.41 -0.55 8.34 8.28 2c4iA1 PHE 264 HA 0.08 0.14 0.84 -0.75 4.62 4.92 2c4iA1 PHE 264 HB2 0.24 0.10 -0.01 -0.04 3.15 3.44 2c4iA1 PHE 264 HB3 0.05 0.05 -0.32 -0.04 3.06 2.79 2c4iA1 PHE 264 HD2 0.09 0.09 -0.45 -0.04 7.28 6.97 2c4iA1 PHE 264 HE2 -0.03 -0.01 -0.58 -0.04 7.38 6.71 2c4iA1 PHE 264 HZ -0.07 -0.03 -0.39 -0.04 7.32 6.79 2c4iA1 GLY 265 H 0.32 0.71 0.38 -0.55 8.43 9.30 2c4iA1 GLY 265 HA2 0.05 0.24 0.66 -0.51 4.01 4.46 2c4iA1 GLY 265 HA3 0.05 -0.03 0.45 -0.51 4.01 3.96 2c4iA1 PHE 266 H -0.11 0.65 0.34 -0.55 8.34 8.67 2c4iA1 PHE 266 HA -0.00 0.16 0.61 -0.75 4.62 4.63 2c4iA1 PHE 266 HB2 0.00 -0.00 -0.28 -0.04 3.15 2.83 2c4iA1 PHE 266 HB3 0.16 0.05 -0.20 -0.04 3.06 3.03 2c4iA1 PHE 266 HD2 0.14 0.04 -0.52 -0.04 7.28 6.90 2c4iA1 PHE 266 HE2 -0.43 -0.00 -0.32 -0.04 7.38 6.59 2c4iA1 PHE 266 HZ -0.87 -0.02 -0.29 -0.04 7.32 6.10 2c4iA1 THR 267 H 0.19 0.65 0.33 -0.55 8.28 8.91 2c4iA1 THR 267 HA 0.05 0.22 0.98 -0.75 4.39 4.89 2c4iA1 THR 267 HB 0.04 -0.00 0.15 -0.04 4.32 4.47 2c4iA1 THR 267 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 2c4iA1 VAL 268 H -0.08 0.90 0.38 -0.55 8.24 8.88 2c4iA1 VAL 268 HA -0.24 0.26 1.00 -0.75 4.13 4.40 2c4iA1 VAL 268 HB -0.94 -0.08 0.09 -0.04 2.12 1.15 2c4iA1 VAL 268 HG13 -1.39 0.01 -0.29 -0.04 0.97 -0.74 2c4iA1 VAL 268 HG23 -0.20 -0.01 -0.25 -0.04 0.95 0.44 2c4iA1 ASN 269 H -0.21 0.67 0.16 -0.55 8.53 8.60 2c4iA1 ASN 269 HA -0.11 0.10 0.67 -0.75 4.76 4.67 2c4iA1 ASN 269 HB2 -0.01 -0.04 -0.03 -0.04 2.88 2.76 2c4iA1 ASN 269 HB3 -0.01 0.01 0.22 -0.04 2.79 2.96 2c4iA1 ASN 269 HD21 0.03 -0.04 0.05 -0.04 7.03 7.04 2c4iA1 ASN 269 HD22 0.03 0.00 0.06 -0.04 7.74 7.79 2c4iA1 TRP 270 H 0.02 0.35 0.20 -0.55 7.97 7.99 2c4iA1 TRP 270 HA 0.05 0.00 0.17 -0.75 4.62 4.09 2c4iA1 TRP 270 HB2 0.02 0.08 0.14 -0.04 3.23 3.43 2c4iA1 TRP 270 HB3 0.03 -0.03 -0.04 -0.04 3.23 3.15 2c4iA1 TRP 270 HD1 -0.02 0.07 -0.58 -0.04 7.22 6.64 2c4iA1 TRP 270 HE1 -0.10 -0.01 -0.22 -0.04 10.20 9.83 2c4iA1 TRP 270 HE3 0.06 0.07 -0.01 -0.04 7.59 7.66 2c4iA1 TRP 270 HZ2 -0.16 -0.02 -0.13 -0.04 7.44 7.09 2c4iA1 TRP 270 HZ3 0.17 -0.03 -0.09 -0.04 7.13 7.14 2c4iA1 TRP 270 HH2 -0.16 -0.06 -0.14 -0.04 7.19 6.78 2c4iA1 LYS 271 H 0.33 0.22 0.21 -0.55 8.42 8.63 2c4iA1 LYS 271 HA 0.16 0.15 0.92 -0.75 4.32 4.80 2c4iA1 LYS 271 HB2 0.17 0.15 0.13 -0.04 1.87 2.28 2c4iA1 LYS 271 HB3 0.16 -0.03 0.03 -0.04 1.79 1.91 2c4iA1 LYS 271 HG2 0.09 0.08 0.17 -0.04 1.46 1.76 2c4iA1 LYS 271 HG3 0.09 -0.02 0.10 -0.04 1.46 1.59 2c4iA1 LYS 271 HD2 0.09 -0.07 0.06 -0.04 1.69 1.73 2c4iA1 LYS 271 HD3 0.10 0.11 -0.37 -0.04 1.68 1.48 2c4iA1 LYS 271 HE2 0.05 0.08 0.02 -0.04 2.99 3.10 2c4iA1 LYS 271 HE3 0.06 -0.04 0.06 -0.04 2.99 3.03 2c4iA1 PHE 272 H 0.14 0.21 0.20 -0.55 8.34 8.33 2c4iA1 PHE 272 HA 0.05 0.03 0.37 -0.75 4.62 4.32 2c4iA1 PHE 272 HB2 0.05 -0.11 -0.03 -0.04 3.15 3.02 2c4iA1 PHE 272 HB3 0.05 0.40 0.33 -0.04 3.06 3.79 2c4iA1 PHE 272 HD2 0.03 0.04 0.14 -0.04 7.28 7.44 2c4iA1 PHE 272 HE2 0.02 -0.03 0.07 -0.04 7.38 7.39 2c4iA1 PHE 272 HZ 0.01 -0.01 0.04 -0.04 7.32 7.32 2c4iA1 SER 273 H 0.19 0.06 -0.79 -0.55 8.46 7.38 2c4iA1 SER 273 HA 0.09 0.15 0.20 -0.75 4.49 4.18 2c4iA1 SER 273 HB2 0.08 0.00 -0.13 -0.04 3.95 3.86 2c4iA1 SER 273 HB3 0.23 0.11 -0.08 -0.04 3.93 4.15