============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 4 1.040 3.512 -9.315 -9.498 -99.200 -91.000 TRP6 4 1.020 4.847 -9.970 -7.683 -99.200 -91.000 TYR 18 0.840 -14.063 -14.192 5.739 -99.200 -91.000 TYR 25 0.840 -4.261 -5.785 -7.096 -99.200 -91.000 HIS 35 0.900 8.573 3.055 -10.819 -99.200 -91.000 HIS 36 0.900 1.478 8.866 -12.370 -99.200 -91.000 TYR 48 0.840 -1.532 4.439 2.053 -99.200 -91.000 HIS 50 0.900 1.622 2.524 4.973 -99.200 -91.000 TRP 51 1.040 9.041 2.228 7.254 -99.200 -91.000 TRP6 51 1.020 8.642 2.003 9.551 -99.200 -91.000 PHE 52 1.000 4.839 -3.696 4.074 -99.200 -91.000 TYR 56 0.840 12.999 -6.112 7.210 -99.200 -91.000 PHE 71 1.000 8.559 -8.128 -0.866 -99.200 -91.000 HIS 82 0.900 10.183 5.644 9.178 -99.200 -91.000 HIS 92 0.900 18.793 1.586 3.468 -99.200 -91.000 TYR 93 0.840 11.071 5.208 3.272 -99.200 -91.000 PHE 97 1.000 0.051 4.247 -4.318 -99.200 -91.000 PHE 100 1.000 -7.106 1.304 -4.815 -99.200 -91.000 HIS 104 0.900 -9.254 3.048 -8.706 -99.200 -91.000 TYR 106 0.840 -6.340 6.018 -2.266 -99.200 -91.000 PHE 108 1.000 -0.649 9.346 -4.642 -99.200 -91.000 TYR 124 0.840 6.916 1.809 -3.779 -99.200 -91.000 TYR 126 0.840 13.349 7.396 -0.692 -99.200 -91.000 PHE 131 1.000 6.709 -5.142 -8.678 -99.200 -91.000 HIS 137 0.900 -3.911 -6.641 4.912 -99.200 -91.000 HIS 150 0.900 5.225 -13.140 -11.233 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1de3A4 ALA 1 H -0.03 0.00 0.12 -0.55 8.40 7.95 1de3A4 ALA 1 HA -0.08 0.01 0.10 -0.75 4.34 3.61 1de3A4 ALA 1 HB3 -0.06 -0.07 0.08 -0.04 1.41 1.32 1de3A4 VAL 2 H -0.01 0.03 0.22 -0.55 8.24 7.94 1de3A4 VAL 2 HA -0.03 0.23 0.72 -0.75 4.13 4.30 1de3A4 VAL 2 HB 0.17 -0.07 -0.06 -0.04 2.12 2.12 1de3A4 VAL 2 HG13 -0.69 0.02 0.01 -0.04 0.97 0.27 1de3A4 VAL 2 HG23 -0.11 0.03 -0.25 -0.04 0.95 0.58 1de3A4 THR 3 H -0.00 0.25 0.09 -0.55 8.28 8.08 1de3A4 THR 3 HA 0.17 0.32 1.02 -0.75 4.39 5.14 1de3A4 THR 3 HB 0.04 -0.01 0.15 -0.04 4.32 4.46 1de3A4 THR 3 HG23 0.06 -0.00 0.04 -0.04 1.22 1.27 1de3A4 TRP 4 H 0.50 0.31 0.02 -0.55 7.97 8.25 1de3A4 TRP 4 HA 0.19 0.13 0.38 -0.75 4.62 4.57 1de3A4 TRP 4 HB2 0.16 -0.07 -0.07 -0.04 3.23 3.21 1de3A4 TRP 4 HB3 0.14 0.06 -0.17 -0.04 3.23 3.22 1de3A4 TRP 4 HD1 -0.00 -0.13 -0.30 -0.04 7.22 6.75 1de3A4 TRP 4 HE1 -0.13 0.01 -0.11 -0.04 10.20 9.92 1de3A4 TRP 4 HE3 0.15 0.06 -0.20 -0.04 7.59 7.56 1de3A4 TRP 4 HZ2 0.51 0.07 -0.03 -0.04 7.44 7.95 1de3A4 TRP 4 HZ3 0.15 0.16 -0.00 -0.04 7.13 7.39 1de3A4 TRP 4 HH2 0.28 0.19 0.09 -0.04 7.19 7.71 1de3A4 THR 5 H 0.13 1.00 0.43 -0.55 8.28 9.29 1de3A4 THR 5 HA 0.22 0.26 1.02 -0.75 4.39 5.13 1de3A4 THR 5 HB 0.06 0.02 0.12 -0.04 4.32 4.48 1de3A4 THR 5 HG23 0.07 -0.01 -0.23 -0.04 1.22 1.01 1de3A4 CYS 6 H 0.16 0.68 0.26 -0.55 8.50 9.05 1de3A4 CYS 6 HA 0.06 0.15 0.76 -0.75 4.58 4.80 1de3A4 CYS 6 HB2 0.09 0.05 -0.04 -0.04 2.97 3.02 1de3A4 CYS 6 HB3 0.06 -0.04 -0.18 -0.04 2.97 2.77 1de3A4 LEU 7 H 0.03 0.21 -0.05 -0.55 8.37 8.01 1de3A4 LEU 7 HA 0.04 0.49 0.99 -0.75 4.35 5.12 1de3A4 LEU 7 HB2 0.01 -0.04 0.12 -0.04 1.64 1.68 1de3A4 LEU 7 HB3 0.01 0.01 0.07 -0.04 1.64 1.70 1de3A4 LEU 7 HG 0.03 -0.09 -0.40 -0.04 1.64 1.14 1de3A4 LEU 7 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1de3A4 LEU 7 HD23 0.02 0.10 -0.09 -0.04 0.89 0.88 1de3A4 ASN 8 H 0.05 0.14 -0.11 -0.55 8.53 8.06 1de3A4 ASN 8 HA 0.03 0.10 0.69 -0.75 4.76 4.84 1de3A4 ASN 8 HB2 0.06 -0.08 -0.03 -0.04 2.88 2.79 1de3A4 ASN 8 HB3 0.06 0.12 0.09 -0.04 2.79 3.02 1de3A4 ASN 8 HD21 0.06 -0.02 -0.21 -0.04 7.03 6.82 1de3A4 ASN 8 HD22 0.07 -0.04 -0.27 -0.04 7.74 7.46 1de3A4 ASP 9 H 0.03 0.05 -0.11 -0.55 8.40 7.82 1de3A4 ASP 9 HA 0.10 0.35 0.62 -0.75 4.63 4.94 1de3A4 ASP 9 HB2 -0.11 0.28 -0.04 -0.04 2.71 2.80 1de3A4 ASP 9 HB3 -0.21 -0.13 0.05 -0.04 2.70 2.38 1de3A4 GLN 10 H 0.30 0.54 0.32 -0.55 8.47 9.08 1de3A4 GLN 10 HA 0.11 0.08 0.74 -0.75 4.36 4.54 1de3A4 GLN 10 HB2 0.07 0.03 0.13 -0.04 2.15 2.34 1de3A4 GLN 10 HB3 0.01 -0.01 0.02 -0.04 2.02 2.00 1de3A4 GLN 10 HG2 0.04 0.02 0.09 -0.04 2.40 2.51 1de3A4 GLN 10 HG3 0.08 0.08 -0.37 -0.04 2.39 2.14 1de3A4 GLN 10 HE21 0.04 0.05 -0.05 -0.04 6.97 6.97 1de3A4 GLN 10 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 1de3A4 LYS 11 H -0.41 0.19 -0.01 -0.55 8.42 7.64 1de3A4 LYS 11 HA -0.57 0.21 0.45 -0.75 4.32 3.66 1de3A4 LYS 11 HB2 -1.81 -0.03 -0.04 -0.04 1.87 -0.05 1de3A4 LYS 11 HB3 -0.49 -0.01 0.10 -0.04 1.79 1.34 1de3A4 LYS 11 HG2 -0.25 0.08 -0.41 -0.04 1.46 0.83 1de3A4 LYS 11 HG3 -0.37 0.02 -0.26 -0.04 1.46 0.81 1de3A4 LYS 11 HD2 -0.22 -0.04 -0.04 -0.04 1.69 1.35 1de3A4 LYS 11 HD3 -0.14 -0.00 -0.10 -0.04 1.68 1.40 1de3A4 LYS 11 HE2 -0.06 0.03 -0.05 -0.04 2.99 2.87 1de3A4 LYS 11 HE3 -0.09 0.01 -0.09 -0.04 2.99 2.79 1de3A4 ASN 12 H -0.12 0.59 0.17 -0.55 8.53 8.62 1de3A4 ASN 12 HA -0.06 0.07 0.41 -0.75 4.76 4.43 1de3A4 ASN 12 HB2 -0.03 0.14 0.15 -0.04 2.88 3.11 1de3A4 ASN 12 HB3 -0.03 -0.23 0.07 -0.04 2.79 2.55 1de3A4 ASN 12 HD21 -0.01 -0.07 0.01 -0.04 7.03 6.92 1de3A4 ASN 12 HD22 -0.01 0.06 0.03 -0.04 7.74 7.78 1de3A4 PRO 13 HA -0.05 0.16 0.48 -0.51 4.44 4.52 1de3A4 PRO 13 HB2 -0.03 0.05 0.06 -0.04 2.28 2.32 1de3A4 PRO 13 HB3 -0.04 0.08 0.13 -0.04 2.02 2.15 1de3A4 PRO 13 HG2 -0.02 -0.00 0.12 -0.04 2.03 2.09 1de3A4 PRO 13 HG3 -0.03 0.07 0.11 -0.04 2.03 2.14 1de3A4 PRO 13 HD2 -0.03 0.02 0.26 -0.04 3.68 3.88 1de3A4 PRO 13 HD3 -0.05 0.27 0.26 -0.04 3.65 4.08 1de3A4 LYS 14 H -0.03 0.09 -0.09 -0.55 8.42 7.84 1de3A4 LYS 14 HA -0.01 0.11 0.31 -0.75 4.32 3.97 1de3A4 LYS 14 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 1de3A4 LYS 14 HB3 -0.01 -0.08 0.10 -0.04 1.79 1.76 1de3A4 LYS 14 HG2 -0.01 -0.00 -0.12 -0.04 1.46 1.29 1de3A4 LYS 14 HG3 -0.01 0.05 -0.02 -0.04 1.46 1.43 1de3A4 LYS 14 HD2 -0.01 0.02 0.01 -0.04 1.69 1.66 1de3A4 LYS 14 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.63 1de3A4 LYS 14 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1de3A4 LYS 14 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 1de3A4 THR 15 H -0.02 0.01 -0.22 -0.55 8.28 7.50 1de3A4 THR 15 HA -0.01 0.20 0.60 -0.75 4.39 4.42 1de3A4 THR 15 HB -0.00 0.04 0.07 -0.04 4.32 4.38 1de3A4 THR 15 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.10 1de3A4 ASN 16 H -0.03 0.05 -0.63 -0.55 8.53 7.37 1de3A4 ASN 16 HA -0.05 0.06 0.26 -0.75 4.76 4.28 1de3A4 ASN 16 HB2 -0.02 0.01 -0.28 -0.04 2.88 2.55 1de3A4 ASN 16 HB3 -0.02 -0.02 0.13 -0.04 2.79 2.84 1de3A4 ASN 16 HD21 -0.03 0.37 0.09 -0.04 7.03 7.43 1de3A4 ASN 16 HD22 -0.03 -0.09 0.05 -0.04 7.74 7.64 1de3A4 LYS 17 H -0.04 0.05 -0.49 -0.55 8.42 7.38 1de3A4 LYS 17 HA 0.01 0.17 0.87 -0.75 4.32 4.62 1de3A4 LYS 17 HB2 0.00 0.18 -0.13 -0.04 1.87 1.89 1de3A4 LYS 17 HB3 0.03 -0.02 -0.18 -0.04 1.79 1.57 1de3A4 LYS 17 HG2 0.04 -0.04 0.14 -0.04 1.46 1.56 1de3A4 LYS 17 HG3 0.02 0.07 -0.02 -0.04 1.46 1.49 1de3A4 LYS 17 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1de3A4 LYS 17 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.63 1de3A4 LYS 17 HE2 0.08 -0.13 0.13 -0.04 2.99 3.03 1de3A4 LYS 17 HE3 0.04 -0.02 0.05 -0.04 2.99 3.03 1de3A4 TYR 18 H 0.15 0.19 0.14 -0.55 8.29 8.22 1de3A4 TYR 18 HA 0.00 0.19 0.61 -0.75 4.56 4.61 1de3A4 TYR 18 HB2 0.00 0.01 0.12 -0.04 3.06 3.15 1de3A4 TYR 18 HB3 0.00 0.03 -0.03 -0.04 2.98 2.94 1de3A4 TYR 18 HD2 0.00 -0.01 -0.15 -0.04 7.15 6.95 1de3A4 TYR 18 HE2 -0.00 0.05 -0.33 -0.04 6.85 6.53 1de3A4 GLU 19 H 0.17 0.61 0.40 -0.55 8.60 9.23 1de3A4 GLU 19 HA 0.07 0.19 0.88 -0.75 4.29 4.68 1de3A4 GLU 19 HB2 0.05 -0.04 -0.03 -0.04 2.09 2.04 1de3A4 GLU 19 HB3 0.04 0.02 0.01 -0.04 1.99 2.02 1de3A4 GLU 19 HG2 0.04 0.06 -0.36 -0.04 2.34 2.04 1de3A4 GLU 19 HG3 0.03 0.10 -0.00 -0.04 2.34 2.43 1de3A4 THR 20 H 0.04 0.18 0.03 -0.55 8.28 7.99 1de3A4 THR 20 HA 0.05 0.27 0.56 -0.75 4.39 4.51 1de3A4 THR 20 HB 0.02 -0.02 0.17 -0.04 4.32 4.44 1de3A4 THR 20 HG23 0.01 0.02 -0.15 -0.04 1.22 1.06 1de3A4 LYS 21 H 0.05 0.44 0.21 -0.55 8.42 8.57 1de3A4 LYS 21 HA 0.03 0.05 0.52 -0.75 4.32 4.16 1de3A4 LYS 21 HB2 0.05 0.07 0.04 -0.04 1.87 2.00 1de3A4 LYS 21 HB3 0.04 -0.07 0.06 -0.04 1.79 1.77 1de3A4 LYS 21 HG2 0.04 -0.01 -0.07 -0.04 1.46 1.38 1de3A4 LYS 21 HG3 0.04 -0.00 -0.01 -0.04 1.46 1.45 1de3A4 LYS 21 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 1de3A4 LYS 21 HD3 0.03 0.02 0.00 -0.04 1.68 1.69 1de3A4 LYS 21 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1de3A4 LYS 21 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1de3A4 ARG 22 H 0.03 0.13 0.04 -0.55 8.46 8.11 1de3A4 ARG 22 HA 0.05 0.36 0.97 -0.75 4.34 4.97 1de3A4 ARG 22 HB2 0.03 -0.05 0.19 -0.04 1.90 2.03 1de3A4 ARG 22 HB3 0.04 -0.01 0.04 -0.04 1.80 1.83 1de3A4 ARG 22 HG2 0.02 0.02 -0.09 -0.04 1.67 1.59 1de3A4 ARG 22 HG3 0.03 0.06 -0.47 -0.04 1.67 1.24 1de3A4 ARG 22 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 1de3A4 ARG 22 HD3 0.02 0.01 -0.03 -0.04 3.22 3.17 1de3A4 LEU 23 H 0.09 0.65 0.15 -0.55 8.37 8.71 1de3A4 LEU 23 HA 0.06 0.08 0.79 -0.75 4.35 4.52 1de3A4 LEU 23 HB2 0.14 -0.01 0.08 -0.04 1.64 1.81 1de3A4 LEU 23 HB3 0.39 -0.02 0.08 -0.04 1.64 2.05 1de3A4 LEU 23 HG 0.04 0.03 0.05 -0.04 1.64 1.72 1de3A4 LEU 23 HD13 0.05 0.01 -0.06 -0.04 0.93 0.89 1de3A4 LEU 23 HD23 0.20 0.01 0.02 -0.04 0.89 1.08 1de3A4 LEU 24 H 0.02 0.25 0.19 -0.55 8.37 8.28 1de3A4 LEU 24 HA 0.18 0.12 0.83 -0.75 4.35 4.73 1de3A4 LEU 24 HB2 0.07 0.01 -0.01 -0.04 1.64 1.66 1de3A4 LEU 24 HB3 0.03 0.02 0.13 -0.04 1.64 1.78 1de3A4 LEU 24 HG 0.04 -0.01 -0.06 -0.04 1.64 1.56 1de3A4 LEU 24 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1de3A4 LEU 24 HD23 0.09 0.02 -0.27 -0.04 0.89 0.69 1de3A4 TYR 25 H 0.35 0.76 0.18 -0.55 8.29 9.03 1de3A4 TYR 25 HA 0.06 0.14 0.78 -0.75 4.56 4.79 1de3A4 TYR 25 HB2 0.17 0.26 -0.01 -0.04 3.06 3.44 1de3A4 TYR 25 HB3 0.08 -0.09 -0.21 -0.04 2.98 2.72 1de3A4 TYR 25 HD2 0.04 0.09 -0.40 -0.04 7.15 6.84 1de3A4 TYR 25 HE2 -0.06 0.03 -0.56 -0.04 6.85 6.22 1de3A4 ASN 26 H 0.15 0.26 0.12 -0.55 8.53 8.52 1de3A4 ASN 26 HA 0.12 0.34 1.05 -0.75 4.76 5.51 1de3A4 ASN 26 HB2 0.03 0.14 0.10 -0.04 2.88 3.11 1de3A4 ASN 26 HB3 0.02 -0.30 0.17 -0.04 2.79 2.64 1de3A4 ASN 26 HD21 0.02 0.02 -0.07 -0.04 7.03 6.96 1de3A4 ASN 26 HD22 0.04 0.04 -0.12 -0.04 7.74 7.66 1de3A4 GLN 27 H 0.15 0.86 0.31 -0.55 8.47 9.24 1de3A4 GLN 27 HA -0.27 0.07 0.28 -0.75 4.36 3.68 1de3A4 GLN 27 HB2 0.20 0.04 0.08 -0.04 2.15 2.43 1de3A4 GLN 27 HB3 -0.15 -0.18 0.16 -0.04 2.02 1.81 1de3A4 GLN 27 HG2 -1.60 -0.04 0.09 -0.04 2.40 0.80 1de3A4 GLN 27 HG3 -0.46 0.08 -0.04 -0.04 2.39 1.92 1de3A4 GLN 27 HE21 -2.44 -0.03 0.01 -0.04 6.97 4.47 1de3A4 GLN 27 HE22 -0.58 0.07 -0.02 -0.04 7.69 7.12 1de3A4 ASN 28 H -0.06 0.03 -0.51 -0.55 8.53 7.45 1de3A4 ASN 28 HA -0.15 0.12 0.31 -0.75 4.76 4.28 1de3A4 ASN 28 HB2 -0.06 -0.02 0.10 -0.04 2.88 2.87 1de3A4 ASN 28 HB3 -0.04 -0.04 0.15 -0.04 2.79 2.82 1de3A4 ASN 28 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.96 1de3A4 ASN 28 HD22 -0.03 0.05 -0.02 -0.04 7.74 7.70 1de3A4 LYS 29 H -0.03 0.10 0.03 -0.55 8.42 7.97 1de3A4 LYS 29 HA -0.05 0.06 0.19 -0.75 4.32 3.77 1de3A4 LYS 29 HB2 0.02 -0.03 0.24 -0.04 1.87 2.05 1de3A4 LYS 29 HB3 0.05 0.06 0.13 -0.04 1.79 1.98 1de3A4 LYS 29 HG2 0.00 0.02 0.13 -0.04 1.46 1.57 1de3A4 LYS 29 HG3 -0.01 0.12 0.12 -0.04 1.46 1.65 1de3A4 LYS 29 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.56 1de3A4 LYS 29 HD3 -0.02 -0.11 0.08 -0.04 1.68 1.60 1de3A4 LYS 29 HE2 -0.01 0.04 0.05 -0.04 2.99 3.03 1de3A4 LYS 29 HE3 -0.02 0.09 0.05 -0.04 2.99 3.07 1de3A4 ALA 30 H -0.05 0.25 -0.73 -0.55 8.40 7.32 1de3A4 ALA 30 HA 0.02 0.04 0.41 -0.75 4.34 4.06 1de3A4 ALA 30 HB3 0.02 0.01 -0.00 -0.04 1.41 1.39 1de3A4 GLU 31 H -0.27 0.82 0.29 -0.55 8.60 8.89 1de3A4 GLU 31 HA -0.27 0.01 0.41 -0.75 4.29 3.69 1de3A4 GLU 31 HB2 -0.38 0.01 0.14 -0.04 2.09 1.82 1de3A4 GLU 31 HB3 -0.56 -0.06 0.17 -0.04 1.99 1.51 1de3A4 GLU 31 HG2 -0.35 -0.14 -0.10 -0.04 2.34 1.70 1de3A4 GLU 31 HG3 -0.28 0.18 0.24 -0.04 2.34 2.44 1de3A4 SER 32 H -0.22 0.63 -0.37 -0.55 8.46 7.95 1de3A4 SER 32 HA -0.19 0.10 0.54 -0.75 4.49 4.18 1de3A4 SER 32 HB2 -0.11 -0.08 -0.06 -0.04 3.95 3.67 1de3A4 SER 32 HB3 -0.11 -0.00 -0.14 -0.04 3.93 3.63 1de3A4 ASN 33 H -0.14 0.44 -0.07 -0.55 8.53 8.21 1de3A4 ASN 33 HA -0.16 -0.02 0.32 -0.75 4.76 4.14 1de3A4 ASN 33 HB2 -0.06 0.09 0.38 -0.04 2.88 3.25 1de3A4 ASN 33 HB3 -0.32 -0.06 -0.00 -0.04 2.79 2.37 1de3A4 ASN 33 HD21 0.54 -0.01 0.08 -0.04 7.03 7.59 1de3A4 ASN 33 HD22 0.27 -0.04 0.02 -0.04 7.74 7.95 1de3A4 SER 34 H -0.38 0.64 -0.11 -0.55 8.46 8.07 1de3A4 SER 34 HA -0.71 0.01 0.35 -0.75 4.49 3.39 1de3A4 SER 34 HB2 -1.86 0.01 0.01 -0.04 3.95 2.07 1de3A4 SER 34 HB3 -0.89 -0.09 -0.00 -0.04 3.93 2.91 1de3A4 HIS 35 H -0.22 0.18 -0.53 -0.55 8.41 7.30 1de3A4 HIS 35 HA -0.12 0.04 0.07 -0.75 4.63 3.86 1de3A4 HIS 35 HB2 -0.06 0.04 0.23 -0.04 3.26 3.43 1de3A4 HIS 35 HB3 -0.05 -0.10 0.17 -0.04 3.20 3.18 1de3A4 HIS 35 HD2 -0.04 -0.12 0.03 -0.04 6.97 6.79 1de3A4 HIS 35 HE1 -0.04 0.09 0.13 -0.04 7.75 7.89 1de3A4 HIS 36 H -0.08 0.21 -0.75 -0.55 8.41 7.24 1de3A4 HIS 36 HA -0.00 0.04 0.80 -0.75 4.63 4.71 1de3A4 HIS 36 HB2 -0.09 0.11 0.07 -0.04 3.26 3.31 1de3A4 HIS 36 HB3 -0.01 -0.05 0.02 -0.04 3.20 3.12 1de3A4 HIS 36 HD2 -0.00 0.04 -0.13 -0.04 6.97 6.83 1de3A4 HIS 36 HE1 0.03 -0.06 0.00 -0.04 7.75 7.68 1de3A4 ALA 37 H -0.33 0.43 0.15 -0.55 8.40 8.10 1de3A4 ALA 37 HA -0.19 -0.01 0.53 -0.75 4.34 3.92 1de3A4 ALA 37 HB3 -0.90 -0.01 0.09 -0.04 1.41 0.55 1de3A4 PRO 38 HA 0.06 0.07 0.48 -0.51 4.44 4.53 1de3A4 PRO 38 HB2 0.10 0.02 -0.11 -0.04 2.28 2.25 1de3A4 PRO 38 HB3 0.11 0.00 0.08 -0.04 2.02 2.16 1de3A4 PRO 38 HG2 0.21 0.07 0.02 -0.04 2.03 2.29 1de3A4 PRO 38 HG3 0.24 -0.01 0.06 -0.04 2.03 2.28 1de3A4 PRO 38 HD2 0.17 0.10 0.26 -0.04 3.68 4.17 1de3A4 PRO 38 HD3 0.37 0.12 0.23 -0.04 3.65 4.33 1de3A4 LEU 39 H 0.08 0.11 0.07 -0.55 8.37 8.07 1de3A4 LEU 39 HA 0.04 0.11 0.55 -0.75 4.35 4.30 1de3A4 LEU 39 HB2 0.16 -0.04 0.20 -0.04 1.64 1.92 1de3A4 LEU 39 HB3 -0.17 -0.04 0.09 -0.04 1.64 1.48 1de3A4 LEU 39 HG 0.14 0.14 -0.10 -0.04 1.64 1.78 1de3A4 LEU 39 HD13 0.26 -0.02 0.02 -0.04 0.93 1.15 1de3A4 LEU 39 HD23 0.28 -0.02 -0.08 -0.04 0.89 1.03 1de3A4 SER 40 H 0.08 0.46 -0.02 -0.55 8.46 8.43 1de3A4 SER 40 HA 0.01 0.10 0.53 -0.75 4.49 4.37 1de3A4 SER 40 HB2 0.05 0.04 -0.22 -0.04 3.95 3.78 1de3A4 SER 40 HB3 0.04 0.05 -0.08 -0.04 3.93 3.90 1de3A4 ASP 41 H 0.02 0.34 0.07 -0.55 8.40 8.28 1de3A4 ASP 41 HA 0.18 0.10 0.48 -0.75 4.63 4.64 1de3A4 ASP 41 HB2 -0.05 -0.08 -0.06 -0.04 2.71 2.47 1de3A4 ASP 41 HB3 -0.14 0.13 -0.29 -0.04 2.70 2.35 1de3A4 GLY 42 H 0.14 0.33 0.36 -0.55 8.43 8.72 1de3A4 GLY 42 HA2 0.07 0.16 0.40 -0.51 4.01 4.13 1de3A4 GLY 42 HA3 0.07 -0.05 0.46 -0.51 4.01 3.97 1de3A4 LYS 43 H 0.11 0.16 -0.25 -0.55 8.42 7.89 1de3A4 LYS 43 HA 0.06 0.09 0.29 -0.75 4.32 4.00 1de3A4 LYS 43 HB2 0.05 0.16 -0.47 -0.04 1.87 1.57 1de3A4 LYS 43 HB3 0.08 -0.00 -0.12 -0.04 1.79 1.70 1de3A4 LYS 43 HG2 0.05 -0.04 0.08 -0.04 1.46 1.51 1de3A4 LYS 43 HG3 0.03 0.00 0.02 -0.04 1.46 1.47 1de3A4 LYS 43 HD2 0.04 0.00 -0.04 -0.04 1.69 1.65 1de3A4 LYS 43 HD3 0.06 -0.00 0.02 -0.04 1.68 1.71 1de3A4 LYS 43 HE2 0.04 -0.02 0.01 -0.04 2.99 2.98 1de3A4 LYS 43 HE3 0.03 -0.02 0.00 -0.04 2.99 2.96 1de3A4 THR 44 H 0.11 0.09 -0.02 -0.55 8.28 7.91 1de3A4 THR 44 HA 0.11 0.18 0.80 -0.75 4.39 4.72 1de3A4 THR 44 HB 0.32 -0.02 -0.02 -0.04 4.32 4.56 1de3A4 THR 44 HG23 0.32 -0.06 0.13 -0.04 1.22 1.56 1de3A4 GLY 45 H 0.07 0.14 0.20 -0.55 8.43 8.30 1de3A4 GLY 45 HA2 0.04 0.01 0.22 -0.51 4.01 3.77 1de3A4 GLY 45 HA3 0.01 0.12 -0.36 -0.51 4.01 3.28 1de3A4 SER 46 H 0.12 0.35 -0.42 -0.55 8.46 7.96 1de3A4 SER 46 HA 0.19 0.18 0.34 -0.75 4.49 4.44 1de3A4 SER 46 HB2 0.59 0.01 0.09 -0.04 3.95 4.60 1de3A4 SER 46 HB3 0.21 0.03 0.09 -0.04 3.93 4.21 1de3A4 SER 47 H 0.15 0.12 -1.23 -0.55 8.46 6.96 1de3A4 SER 47 HA 0.07 -0.02 0.15 -0.75 4.49 3.94 1de3A4 SER 47 HB2 0.01 0.07 -0.28 -0.04 3.95 3.71 1de3A4 SER 47 HB3 -0.17 0.13 0.29 -0.04 3.93 4.13 1de3A4 TYR 48 H 0.36 0.12 -0.28 -0.55 8.29 7.94 1de3A4 TYR 48 HA 0.21 0.05 0.38 -0.75 4.56 4.45 1de3A4 TYR 48 HB2 0.31 -0.03 -0.05 -0.04 3.06 3.24 1de3A4 TYR 48 HB3 0.20 0.01 -0.11 -0.04 2.98 3.03 1de3A4 TYR 48 HD2 0.12 -0.06 0.01 -0.04 7.15 7.18 1de3A4 TYR 48 HE2 -0.42 0.05 0.02 -0.04 6.85 6.46 1de3A4 PRO 49 HA 0.66 -0.00 0.30 -0.51 4.44 4.89 1de3A4 PRO 49 HB2 0.36 -0.01 -0.05 -0.04 2.28 2.53 1de3A4 PRO 49 HB3 0.58 -0.04 -0.05 -0.04 2.02 2.47 1de3A4 PRO 49 HG2 0.21 -0.08 0.11 -0.04 2.03 2.23 1de3A4 PRO 49 HG3 0.15 0.06 -0.04 -0.04 2.03 2.15 1de3A4 PRO 49 HD2 0.19 0.16 0.19 -0.04 3.68 4.18 1de3A4 PRO 49 HD3 0.04 0.01 0.34 -0.04 3.65 3.99 1de3A4 HIS 50 H 0.60 0.28 0.23 -0.55 8.41 8.97 1de3A4 HIS 50 HA 0.12 -0.03 1.05 -0.75 4.63 5.02 1de3A4 HIS 50 HB2 -0.01 -0.05 0.22 -0.04 3.26 3.38 1de3A4 HIS 50 HB3 -0.32 0.19 0.19 -0.04 3.20 3.21 1de3A4 HIS 50 HD2 0.25 -0.04 0.12 -0.04 6.97 7.24 1de3A4 HIS 50 HE1 0.09 -0.05 -0.02 -0.04 7.75 7.72 1de3A4 TRP 51 H 0.21 0.14 0.11 -0.55 7.97 7.88 1de3A4 TRP 51 HA 0.14 0.11 0.59 -0.75 4.62 4.71 1de3A4 TRP 51 HB2 -0.27 -0.02 -0.02 -0.04 3.23 2.88 1de3A4 TRP 51 HB3 -0.35 -0.00 0.06 -0.04 3.23 2.90 1de3A4 TRP 51 HD1 0.28 0.03 -0.20 -0.04 7.22 7.28 1de3A4 TRP 51 HE1 0.02 0.09 -0.22 -0.04 10.20 10.04 1de3A4 TRP 51 HE3 -0.53 0.01 -0.07 -0.04 7.59 6.96 1de3A4 TRP 51 HZ2 -0.07 0.41 -0.44 -0.04 7.44 7.30 1de3A4 TRP 51 HZ3 -0.27 -0.00 -0.05 -0.04 7.13 6.77 1de3A4 TRP 51 HH2 -0.13 -0.14 -0.17 -0.04 7.19 6.71 1de3A4 PHE 52 H 0.05 0.83 0.30 -0.55 8.34 8.97 1de3A4 PHE 52 HA -0.57 0.06 0.70 -0.75 4.62 4.05 1de3A4 PHE 52 HB2 -0.09 -0.02 -0.35 -0.04 3.15 2.64 1de3A4 PHE 52 HB3 -0.13 0.12 -0.22 -0.04 3.06 2.78 1de3A4 PHE 52 HD2 -0.09 0.06 -0.06 -0.04 7.28 7.15 1de3A4 PHE 52 HE2 0.03 0.01 -0.04 -0.04 7.38 7.34 1de3A4 PHE 52 HZ -0.06 -0.01 -0.03 -0.04 7.32 7.18 1de3A4 THR 53 H -1.33 0.23 -0.03 -0.55 8.28 6.61 1de3A4 THR 53 HA -1.19 0.16 0.30 -0.75 4.39 2.90 1de3A4 THR 53 HB -0.51 0.21 -0.02 -0.04 4.32 3.96 1de3A4 THR 53 HG23 -1.23 0.00 0.02 -0.04 1.22 -0.03 1de3A4 ASN 54 H -1.44 0.00 -0.41 -0.55 8.53 6.14 1de3A4 ASN 54 HA -1.09 -0.04 0.28 -0.75 4.76 3.16 1de3A4 ASN 54 HB2 -0.51 0.05 -0.02 -0.04 2.88 2.36 1de3A4 ASN 54 HB3 0.09 0.23 0.25 -0.04 2.79 3.32 1de3A4 ASN 54 HD21 -0.02 -0.02 0.09 -0.04 7.03 7.04 1de3A4 ASN 54 HD22 0.21 -0.09 0.13 -0.04 7.74 7.95 1de3A4 GLY 55 H -0.47 0.03 -0.31 -0.55 8.43 7.13 1de3A4 GLY 55 HA2 -0.26 -0.06 0.24 -0.51 4.01 3.42 1de3A4 GLY 55 HA3 -0.41 0.07 0.37 -0.51 4.01 3.53 1de3A4 TYR 56 H -0.26 0.45 -0.78 -0.55 8.29 7.15 1de3A4 TYR 56 HA 0.00 -0.04 0.48 -0.75 4.56 4.24 1de3A4 TYR 56 HB2 0.05 0.15 0.21 -0.04 3.06 3.43 1de3A4 TYR 56 HB3 0.09 0.26 0.21 -0.04 2.98 3.50 1de3A4 TYR 56 HD2 -0.01 0.05 0.13 -0.04 7.15 7.28 1de3A4 TYR 56 HE2 0.04 -0.10 0.05 -0.04 6.85 6.81 1de3A4 ASP 57 H 0.20 0.31 0.13 -0.55 8.40 8.49 1de3A4 ASP 57 HA 0.24 0.10 0.53 -0.75 4.63 4.74 1de3A4 ASP 57 HB2 0.12 -0.06 -0.05 -0.04 2.71 2.69 1de3A4 ASP 57 HB3 0.13 -0.07 0.12 -0.04 2.70 2.84 1de3A4 GLY 58 H 0.19 0.12 0.04 -0.55 8.43 8.23 1de3A4 GLY 58 HA2 -0.29 0.07 0.39 -0.51 4.01 3.67 1de3A4 GLY 58 HA3 -0.10 0.03 0.33 -0.51 4.01 3.76 1de3A4 ASP 59 H 0.11 0.49 -0.69 -0.55 8.40 7.76 1de3A4 ASP 59 HA -0.02 0.12 0.63 -0.75 4.63 4.61 1de3A4 ASP 59 HB2 0.04 -0.09 -0.21 -0.04 2.71 2.41 1de3A4 ASP 59 HB3 0.04 -0.06 -0.00 -0.04 2.70 2.64 1de3A4 GLY 60 H 0.09 0.10 -0.06 -0.55 8.43 8.01 1de3A4 GLY 60 HA2 0.01 0.18 0.27 -0.51 4.01 3.96 1de3A4 GLY 60 HA3 0.04 -0.04 0.37 -0.51 4.01 3.86 1de3A4 LYS 61 H 0.08 0.05 0.11 -0.55 8.42 8.11 1de3A4 LYS 61 HA 0.23 0.11 0.44 -0.75 4.32 4.35 1de3A4 LYS 61 HB2 0.08 0.08 0.17 -0.04 1.87 2.15 1de3A4 LYS 61 HB3 0.08 0.00 0.15 -0.04 1.79 1.98 1de3A4 LYS 61 HG2 0.06 -0.05 0.07 -0.04 1.46 1.50 1de3A4 LYS 61 HG3 0.07 -0.01 -0.11 -0.04 1.46 1.36 1de3A4 LYS 61 HD2 0.04 0.09 -0.02 -0.04 1.69 1.75 1de3A4 LYS 61 HD3 0.04 -0.01 0.02 -0.04 1.68 1.69 1de3A4 LYS 61 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.93 1de3A4 LYS 61 HE3 0.03 -0.00 -0.07 -0.04 2.99 2.91 1de3A4 LEU 62 H 0.10 0.09 0.20 -0.55 8.37 8.21 1de3A4 LEU 62 HA 0.05 0.12 0.81 -0.75 4.35 4.58 1de3A4 LEU 62 HB2 -0.05 -0.02 0.01 -0.04 1.64 1.55 1de3A4 LEU 62 HB3 -0.10 0.15 0.05 -0.04 1.64 1.69 1de3A4 LEU 62 HG -0.11 0.06 -0.22 -0.04 1.64 1.33 1de3A4 LEU 62 HD13 -0.01 -0.03 0.05 -0.04 0.93 0.90 1de3A4 LEU 62 HD23 -0.54 -0.02 -0.23 -0.04 0.89 0.05 1de3A4 PRO 63 HA 0.01 0.10 0.45 -0.51 4.44 4.49 1de3A4 PRO 63 HB2 -0.00 -0.04 0.07 -0.04 2.28 2.26 1de3A4 PRO 63 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1de3A4 PRO 63 HG2 -0.02 0.08 -0.18 -0.04 2.03 1.86 1de3A4 PRO 63 HG3 -0.01 0.03 -0.01 -0.04 2.03 2.01 1de3A4 PRO 63 HD2 -0.04 0.21 0.13 -0.04 3.68 3.94 1de3A4 PRO 63 HD3 0.01 0.10 0.16 -0.04 3.65 3.89 1de3A4 LYS 64 H -0.00 0.14 0.05 -0.55 8.42 8.06 1de3A4 LYS 64 HA -0.01 0.10 0.69 -0.75 4.32 4.35 1de3A4 LYS 64 HB2 -0.00 0.00 0.09 -0.04 1.87 1.92 1de3A4 LYS 64 HB3 -0.00 -0.00 0.22 -0.04 1.79 1.96 1de3A4 LYS 64 HG2 -0.01 0.04 -0.12 -0.04 1.46 1.32 1de3A4 LYS 64 HG3 -0.00 -0.00 0.02 -0.04 1.46 1.43 1de3A4 LYS 64 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.68 1de3A4 LYS 64 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1de3A4 LYS 64 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1de3A4 LYS 64 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 1de3A4 GLY 65 H -0.02 0.22 0.11 -0.55 8.43 8.19 1de3A4 GLY 65 HA2 -0.03 0.00 0.28 -0.51 4.01 3.76 1de3A4 GLY 65 HA3 -0.03 0.16 0.78 -0.51 4.01 4.42 1de3A4 ARG 66 H -0.05 0.17 0.18 -0.55 8.46 8.21 1de3A4 ARG 66 HA -0.08 0.15 0.70 -0.75 4.34 4.35 1de3A4 ARG 66 HB2 -0.08 0.03 -0.08 -0.04 1.90 1.72 1de3A4 ARG 66 HB3 -0.16 0.00 -0.05 -0.04 1.80 1.55 1de3A4 ARG 66 HG2 -0.07 -0.00 -0.24 -0.04 1.67 1.31 1de3A4 ARG 66 HG3 -0.12 0.35 0.06 -0.04 1.67 1.92 1de3A4 ARG 66 HD2 -0.15 -0.02 0.06 -0.04 3.22 3.08 1de3A4 ARG 66 HD3 -0.14 -0.23 0.11 -0.04 3.22 2.91 1de3A4 THR 67 H -0.14 0.15 -0.06 -0.55 8.28 7.69 1de3A4 THR 67 HA -0.10 0.20 0.66 -0.75 4.39 4.39 1de3A4 THR 67 HB -0.07 0.04 -0.19 -0.04 4.32 4.06 1de3A4 THR 67 HG23 -0.08 -0.02 0.01 -0.04 1.22 1.10 1de3A4 PRO 68 HA -0.27 0.12 0.57 -0.51 4.44 4.35 1de3A4 PRO 68 HB2 -0.13 0.08 0.02 -0.04 2.28 2.21 1de3A4 PRO 68 HB3 -0.80 0.17 0.16 -0.04 2.02 1.51 1de3A4 PRO 68 HG2 -0.07 -0.02 0.06 -0.04 2.03 1.96 1de3A4 PRO 68 HG3 -0.20 0.04 0.03 -0.04 2.03 1.86 1de3A4 PRO 68 HD2 -0.10 0.09 0.11 -0.04 3.68 3.74 1de3A4 PRO 68 HD3 -0.19 0.06 -0.13 -0.04 3.65 3.35 1de3A4 ILE 69 H -0.09 0.14 0.13 -0.55 8.25 7.87 1de3A4 ILE 69 HA -0.17 0.02 0.51 -0.75 4.18 3.79 1de3A4 ILE 69 HB -0.21 -0.01 0.08 -0.04 1.89 1.71 1de3A4 ILE 69 HG12 -0.12 0.02 0.03 -0.04 1.49 1.38 1de3A4 ILE 69 HG13 -0.07 0.00 0.06 -0.04 1.21 1.16 1de3A4 ILE 69 HG23 -0.69 -0.03 -0.26 -0.04 0.93 -0.08 1de3A4 ILE 69 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.81 1de3A4 LYS 70 H -0.15 0.15 0.14 -0.55 8.42 8.02 1de3A4 LYS 70 HA 0.04 0.06 0.60 -0.75 4.32 4.26 1de3A4 LYS 70 HB2 -0.01 0.10 0.07 -0.04 1.87 1.99 1de3A4 LYS 70 HB3 -0.04 0.01 0.16 -0.04 1.79 1.87 1de3A4 LYS 70 HG2 0.03 0.01 -0.13 -0.04 1.46 1.33 1de3A4 LYS 70 HG3 0.07 -0.15 -0.02 -0.04 1.46 1.32 1de3A4 LYS 70 HD2 0.04 -0.04 -0.05 -0.04 1.69 1.60 1de3A4 LYS 70 HD3 0.04 0.06 -0.03 -0.04 1.68 1.71 1de3A4 LYS 70 HE2 -0.00 0.01 0.00 -0.04 2.99 2.95 1de3A4 LYS 70 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1de3A4 PHE 71 H 0.26 0.23 0.14 -0.55 8.34 8.43 1de3A4 PHE 71 HA 0.12 0.17 0.57 -0.75 4.62 4.72 1de3A4 PHE 71 HB2 0.07 -0.13 0.07 -0.04 3.15 3.12 1de3A4 PHE 71 HB3 0.08 0.12 -0.03 -0.04 3.06 3.19 1de3A4 PHE 71 HD2 0.06 0.08 -0.21 -0.04 7.28 7.16 1de3A4 PHE 71 HE2 0.01 0.01 -0.13 -0.04 7.38 7.23 1de3A4 PHE 71 HZ 0.10 -0.01 -0.10 -0.04 7.32 7.27 1de3A4 GLY 72 H 0.20 -0.02 0.03 -0.55 8.43 8.10 1de3A4 GLY 72 HA2 0.10 0.02 0.20 -0.51 4.01 3.81 1de3A4 GLY 72 HA3 0.13 0.24 0.75 -0.51 4.01 4.61 1de3A4 LYS 73 H 0.18 0.05 0.10 -0.55 8.42 8.20 1de3A4 LYS 73 HA 0.08 0.22 0.87 -0.75 4.32 4.73 1de3A4 LYS 73 HB2 0.08 -0.07 0.09 -0.04 1.87 1.93 1de3A4 LYS 73 HB3 0.06 -0.08 0.05 -0.04 1.79 1.78 1de3A4 LYS 73 HG2 0.11 0.24 -0.33 -0.04 1.46 1.44 1de3A4 LYS 73 HG3 0.13 0.09 -0.24 -0.04 1.46 1.40 1de3A4 LYS 73 HD2 0.11 0.12 -0.05 -0.04 1.69 1.83 1de3A4 LYS 73 HD3 0.06 -0.07 -0.03 -0.04 1.68 1.59 1de3A4 LYS 73 HE2 0.07 0.03 0.05 -0.04 2.99 3.10 1de3A4 LYS 73 HE3 0.08 0.04 -0.00 -0.04 2.99 3.07 1de3A4 SER 74 H 0.06 0.27 0.11 -0.55 8.46 8.34 1de3A4 SER 74 HA 0.06 0.13 0.25 -0.75 4.49 4.18 1de3A4 SER 74 HB2 0.04 -0.00 0.13 -0.04 3.95 4.07 1de3A4 SER 74 HB3 0.03 0.06 0.01 -0.04 3.93 3.98 1de3A4 ASP 75 H 0.04 -0.07 -0.58 -0.55 8.40 7.25 1de3A4 ASP 75 HA 0.01 0.21 0.58 -0.75 4.63 4.67 1de3A4 ASP 75 HB2 0.01 -0.07 0.09 -0.04 2.71 2.70 1de3A4 ASP 75 HB3 0.00 0.07 0.01 -0.04 2.70 2.74 1de3A4 CYS 76 H 0.02 0.00 -0.02 -0.55 8.50 7.96 1de3A4 CYS 76 HA -0.06 0.10 0.32 -0.75 4.58 4.19 1de3A4 CYS 76 HB2 0.00 -0.10 0.12 -0.04 2.97 2.96 1de3A4 CYS 76 HB3 -0.38 0.04 0.07 -0.04 2.97 2.67 1de3A4 ASP 77 H 0.09 0.06 -0.62 -0.55 8.40 7.38 1de3A4 ASP 77 HA 0.29 0.15 0.67 -0.75 4.63 4.99 1de3A4 ASP 77 HB2 0.18 -0.18 -0.00 -0.04 2.71 2.67 1de3A4 ASP 77 HB3 0.11 -0.04 -0.10 -0.04 2.70 2.63 1de3A4 ARG 78 H 0.02 0.11 -0.42 -0.55 8.46 7.61 1de3A4 ARG 78 HA -0.02 -0.04 0.47 -0.75 4.34 4.00 1de3A4 ARG 78 HB2 0.00 -0.09 0.15 -0.04 1.90 1.92 1de3A4 ARG 78 HB3 0.01 -0.05 0.40 -0.04 1.80 2.11 1de3A4 ARG 78 HG2 0.00 0.05 -0.20 -0.04 1.67 1.48 1de3A4 ARG 78 HG3 0.10 0.10 -0.36 -0.04 1.67 1.47 1de3A4 ARG 78 HD2 0.03 -0.10 0.05 -0.04 3.22 3.16 1de3A4 ARG 78 HD3 0.17 0.01 -0.02 -0.04 3.22 3.34 1de3A4 PRO 79 HA -0.51 0.26 0.38 -0.51 4.44 4.06 1de3A4 PRO 79 HB2 -0.01 -0.04 0.11 -0.04 2.28 2.29 1de3A4 PRO 79 HB3 -0.03 -0.01 -0.08 -0.04 2.02 1.86 1de3A4 PRO 79 HG2 0.04 0.03 0.16 -0.04 2.03 2.22 1de3A4 PRO 79 HG3 0.02 -0.03 0.09 -0.04 2.03 2.07 1de3A4 PRO 79 HD2 0.00 0.05 0.21 -0.04 3.68 3.91 1de3A4 PRO 79 HD3 -0.01 0.11 0.19 -0.04 3.65 3.90 1de3A4 PRO 80 HA -0.17 0.22 0.56 -0.51 4.44 4.55 1de3A4 PRO 80 HB2 0.32 -0.13 -0.09 -0.04 2.28 2.34 1de3A4 PRO 80 HB3 0.09 -0.00 0.15 -0.04 2.02 2.22 1de3A4 PRO 80 HG2 0.26 0.05 0.10 -0.04 2.03 2.39 1de3A4 PRO 80 HG3 0.08 0.11 0.13 -0.04 2.03 2.31 1de3A4 PRO 80 HD2 -0.47 0.17 0.31 -0.04 3.68 3.64 1de3A4 PRO 80 HD3 -0.89 0.50 0.33 -0.04 3.65 3.55 1de3A4 LYS 81 H -0.54 0.15 -0.15 -0.55 8.42 7.33 1de3A4 LYS 81 HA -0.10 0.38 0.70 -0.75 4.32 4.55 1de3A4 LYS 81 HB2 -0.21 0.10 0.05 -0.04 1.87 1.76 1de3A4 LYS 81 HB3 -0.18 -0.20 0.16 -0.04 1.79 1.54 1de3A4 LYS 81 HG2 -0.04 -0.12 -0.02 -0.04 1.46 1.24 1de3A4 LYS 81 HG3 -0.05 0.21 0.08 -0.04 1.46 1.66 1de3A4 LYS 81 HD2 0.05 0.10 -0.01 -0.04 1.69 1.79 1de3A4 LYS 81 HD3 0.13 -0.06 0.01 -0.04 1.68 1.71 1de3A4 LYS 81 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.93 1de3A4 LYS 81 HE3 0.02 -0.07 -0.01 -0.04 2.99 2.88 1de3A4 HIS 82 H -0.15 0.31 -0.13 -0.55 8.41 7.89 1de3A4 HIS 82 HA -0.54 -0.03 0.64 -0.75 4.63 3.95 1de3A4 HIS 82 HB2 -1.49 0.03 -0.08 -0.04 3.26 1.69 1de3A4 HIS 82 HB3 -1.09 0.01 0.02 -0.04 3.20 2.09 1de3A4 HIS 82 HD2 -1.43 0.01 -0.05 -0.04 6.97 5.45 1de3A4 HIS 82 HE1 -0.38 0.18 -0.12 -0.04 7.75 7.39 1de3A4 SER 83 H -1.40 -0.06 0.05 -0.55 8.46 6.52 1de3A4 SER 83 HA -0.34 0.34 0.75 -0.75 4.49 4.49 1de3A4 SER 83 HB2 -0.22 0.07 0.11 -0.04 3.95 3.87 1de3A4 SER 83 HB3 -0.27 0.06 -0.10 -0.04 3.93 3.58 1de3A4 LYS 84 H -0.24 0.11 0.10 -0.55 8.42 7.84 1de3A4 LYS 84 HA -0.14 0.17 0.69 -0.75 4.32 4.29 1de3A4 LYS 84 HB2 -0.11 -0.04 0.18 -0.04 1.87 1.86 1de3A4 LYS 84 HB3 -0.10 0.06 0.09 -0.04 1.79 1.81 1de3A4 LYS 84 HG2 -0.05 0.03 0.03 -0.04 1.46 1.43 1de3A4 LYS 84 HG3 -0.06 0.04 0.12 -0.04 1.46 1.52 1de3A4 LYS 84 HD2 -0.04 0.02 0.02 -0.04 1.69 1.65 1de3A4 LYS 84 HD3 -0.07 -0.03 0.03 -0.04 1.68 1.56 1de3A4 LYS 84 HE2 -0.05 -0.02 0.03 -0.04 2.99 2.91 1de3A4 LYS 84 HE3 -0.04 0.02 0.03 -0.04 2.99 2.95 1de3A4 ASP 85 H -0.21 -0.01 -0.04 -0.55 8.40 7.59 1de3A4 ASP 85 HA -0.06 0.31 0.76 -0.75 4.63 4.88 1de3A4 ASP 85 HB2 -0.08 -0.12 0.03 -0.04 2.71 2.50 1de3A4 ASP 85 HB3 -0.05 0.16 0.13 -0.04 2.70 2.90 1de3A4 GLY 86 H -0.80 0.06 -0.49 -0.55 8.43 6.65 1de3A4 GLY 86 HA2 -0.98 -0.23 0.32 -0.51 4.01 2.61 1de3A4 GLY 86 HA3 -0.80 0.11 0.30 -0.51 4.01 3.11 1de3A4 ASN 87 H -0.25 -0.08 -0.33 -0.55 8.53 7.32 1de3A4 ASN 87 HA 0.08 0.14 0.47 -0.75 4.76 4.69 1de3A4 ASN 87 HB2 0.02 0.06 0.12 -0.04 2.88 3.04 1de3A4 ASN 87 HB3 -0.03 0.23 -0.11 -0.04 2.79 2.83 1de3A4 ASN 87 HD21 -0.00 0.07 0.00 -0.04 7.03 7.06 1de3A4 ASN 87 HD22 -0.02 -0.05 0.00 -0.04 7.74 7.63 1de3A4 GLY 88 H 0.09 0.08 -0.03 -0.55 8.43 8.02 1de3A4 GLY 88 HA2 -0.02 0.21 0.84 -0.51 4.01 4.53 1de3A4 GLY 88 HA3 -0.00 -0.03 0.30 -0.51 4.01 3.77 1de3A4 LYS 89 H 0.01 0.12 0.10 -0.55 8.42 8.10 1de3A4 LYS 89 HA 0.02 0.12 0.29 -0.75 4.32 4.00 1de3A4 LYS 89 HB2 0.00 0.01 0.11 -0.04 1.87 1.96 1de3A4 LYS 89 HB3 0.01 -0.07 0.13 -0.04 1.79 1.83 1de3A4 LYS 89 HG2 0.00 0.05 -0.05 -0.04 1.46 1.42 1de3A4 LYS 89 HG3 0.00 -0.00 0.00 -0.04 1.46 1.42 1de3A4 LYS 89 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.57 1de3A4 LYS 89 HD3 0.00 0.05 -0.28 -0.04 1.68 1.42 1de3A4 LYS 89 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 1de3A4 LYS 89 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 1de3A4 THR 90 H 0.04 0.00 -0.19 -0.55 8.28 7.59 1de3A4 THR 90 HA -0.01 0.24 0.65 -0.75 4.39 4.51 1de3A4 THR 90 HB -0.01 0.03 -0.16 -0.04 4.32 4.15 1de3A4 THR 90 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.13 1de3A4 ASP 91 H 0.15 0.06 -0.33 -0.55 8.40 7.74 1de3A4 ASP 91 HA 0.14 0.07 0.38 -0.75 4.63 4.47 1de3A4 ASP 91 HB2 0.37 -0.13 0.01 -0.04 2.71 2.92 1de3A4 ASP 91 HB3 0.76 0.12 -0.10 -0.04 2.70 3.43 1de3A4 HIS 92 H -0.03 0.14 0.11 -0.55 8.41 8.09 1de3A4 HIS 92 HA 0.01 0.42 0.57 -0.75 4.63 4.86 1de3A4 HIS 92 HB2 -0.04 -0.07 0.25 -0.04 3.26 3.36 1de3A4 HIS 92 HB3 -0.04 0.16 0.13 -0.04 3.20 3.41 1de3A4 HIS 92 HD2 0.01 0.04 0.05 -0.04 6.97 7.02 1de3A4 HIS 92 HE1 -0.02 0.32 0.13 -0.04 7.75 8.13 1de3A4 TYR 93 H 0.06 0.12 -0.27 -0.55 8.29 7.65 1de3A4 TYR 93 HA 0.03 0.15 0.64 -0.75 4.56 4.63 1de3A4 TYR 93 HB2 0.39 0.08 -0.15 -0.04 3.06 3.34 1de3A4 TYR 93 HB3 -0.03 -0.03 -0.36 -0.04 2.98 2.52 1de3A4 TYR 93 HD2 0.25 0.01 -0.36 -0.04 7.15 7.01 1de3A4 TYR 93 HE2 -0.07 0.02 -0.27 -0.04 6.85 6.50 1de3A4 LEU 94 H 0.38 0.22 0.03 -0.55 8.37 8.45 1de3A4 LEU 94 HA -0.04 0.16 0.84 -0.75 4.35 4.55 1de3A4 LEU 94 HB2 0.14 0.09 0.16 -0.04 1.64 1.99 1de3A4 LEU 94 HB3 0.18 -0.01 0.07 -0.04 1.64 1.84 1de3A4 LEU 94 HG 0.00 0.02 -0.07 -0.04 1.64 1.55 1de3A4 LEU 94 HD13 0.07 -0.01 0.07 -0.04 0.93 1.02 1de3A4 LEU 94 HD23 -0.15 -0.00 -0.28 -0.04 0.89 0.41 1de3A4 LEU 95 H -0.30 0.59 0.28 -0.55 8.37 8.39 1de3A4 LEU 95 HA 0.20 0.04 0.89 -0.75 4.35 4.73 1de3A4 LEU 95 HB2 -0.66 -0.02 -0.07 -0.04 1.64 0.86 1de3A4 LEU 95 HB3 0.12 0.05 -0.09 -0.04 1.64 1.68 1de3A4 LEU 95 HG -0.31 -0.10 -0.33 -0.04 1.64 0.86 1de3A4 LEU 95 HD13 -0.43 0.06 -0.14 -0.04 0.93 0.38 1de3A4 LEU 95 HD23 -0.05 0.01 -0.22 -0.04 0.89 0.59 1de3A4 GLU 96 H 0.25 0.67 0.19 -0.55 8.60 9.16 1de3A4 GLU 96 HA -0.06 0.34 0.88 -0.75 4.29 4.69 1de3A4 GLU 96 HB2 -0.65 -0.02 -0.11 -0.04 2.09 1.28 1de3A4 GLU 96 HB3 0.28 -0.02 -0.04 -0.04 1.99 2.18 1de3A4 GLU 96 HG2 0.11 -0.03 -0.26 -0.04 2.34 2.11 1de3A4 GLU 96 HG3 -0.19 0.06 -0.29 -0.04 2.34 1.88 1de3A4 PHE 97 H 0.28 0.58 0.20 -0.55 8.34 8.86 1de3A4 PHE 97 HA 0.03 0.18 0.80 -0.75 4.62 4.88 1de3A4 PHE 97 HB2 0.28 0.03 -0.10 -0.04 3.15 3.32 1de3A4 PHE 97 HB3 0.12 -0.08 0.02 -0.04 3.06 3.07 1de3A4 PHE 97 HD2 -0.00 -0.10 -0.24 -0.04 7.28 6.90 1de3A4 PHE 97 HE2 -0.39 -0.03 -0.08 -0.04 7.38 6.83 1de3A4 PHE 97 HZ 0.18 0.01 -0.03 -0.04 7.32 7.43 1de3A4 PRO 98 HA -0.39 0.18 0.55 -0.51 4.44 4.26 1de3A4 PRO 98 HB2 -0.50 -0.08 0.21 -0.04 2.28 1.87 1de3A4 PRO 98 HB3 -0.61 0.10 0.13 -0.04 2.02 1.60 1de3A4 PRO 98 HG2 -0.66 -0.01 0.11 -0.04 2.03 1.43 1de3A4 PRO 98 HG3 -1.49 0.09 0.08 -0.04 2.03 0.67 1de3A4 PRO 98 HD2 -1.93 0.08 0.11 -0.04 3.68 1.89 1de3A4 PRO 98 HD3 -1.57 0.21 0.21 -0.04 3.65 2.45 1de3A4 THR 99 H -0.14 0.20 0.43 -0.55 8.28 8.22 1de3A4 THR 99 HA 0.33 0.08 0.74 -0.75 4.39 4.79 1de3A4 THR 99 HB 0.14 0.00 0.07 -0.04 4.32 4.49 1de3A4 THR 99 HG23 -0.20 -0.03 -0.35 -0.04 1.22 0.60 1de3A4 PHE 100 H 0.38 0.18 0.10 -0.55 8.34 8.44 1de3A4 PHE 100 HA 0.10 0.24 0.84 -0.75 4.62 5.05 1de3A4 PHE 100 HB2 -0.32 0.14 0.11 -0.04 3.15 3.04 1de3A4 PHE 100 HB3 -0.38 -0.15 0.05 -0.04 3.06 2.55 1de3A4 PHE 100 HD2 -0.03 -0.02 -0.03 -0.04 7.28 7.16 1de3A4 PHE 100 HE2 -0.20 0.09 0.01 -0.04 7.38 7.24 1de3A4 PHE 100 HZ -0.58 0.10 -0.00 -0.04 7.32 6.79 1de3A4 PRO 101 HA -0.51 0.06 0.53 -0.51 4.44 4.01 1de3A4 PRO 101 HB2 -0.29 0.07 0.10 -0.04 2.28 2.12 1de3A4 PRO 101 HB3 -1.01 0.13 0.06 -0.04 2.02 1.16 1de3A4 PRO 101 HG2 -0.12 -0.03 0.17 -0.04 2.03 2.01 1de3A4 PRO 101 HG3 -0.27 0.06 0.10 -0.04 2.03 1.88 1de3A4 PRO 101 HD2 0.02 0.08 0.25 -0.04 3.68 3.99 1de3A4 PRO 101 HD3 -0.19 0.23 0.19 -0.04 3.65 3.84 1de3A4 ASP 102 H -0.03 0.16 0.06 -0.55 8.40 8.04 1de3A4 ASP 102 HA 0.01 0.08 0.29 -0.75 4.63 4.26 1de3A4 ASP 102 HB2 0.15 0.02 0.14 -0.04 2.71 2.98 1de3A4 ASP 102 HB3 0.20 -0.11 -0.00 -0.04 2.70 2.74 1de3A4 GLY 103 H -0.03 0.08 -0.92 -0.55 8.43 7.01 1de3A4 GLY 103 HA2 0.01 0.07 0.18 -0.51 4.01 3.76 1de3A4 GLY 103 HA3 0.01 0.12 0.52 -0.51 4.01 4.15 1de3A4 HIS 104 H -0.08 -0.04 -0.26 -0.55 8.41 7.48 1de3A4 HIS 104 HA -0.01 0.12 0.54 -0.75 4.63 4.52 1de3A4 HIS 104 HB2 -0.05 0.07 -0.04 -0.04 3.26 3.19 1de3A4 HIS 104 HB3 -0.02 0.03 -0.05 -0.04 3.20 3.11 1de3A4 HIS 104 HD2 -0.25 0.02 -0.38 -0.04 6.97 6.32 1de3A4 HIS 104 HE1 0.05 0.02 0.01 -0.04 7.75 7.79 1de3A4 ASP 105 H 0.07 0.19 0.10 -0.55 8.40 8.21 1de3A4 ASP 105 HA 0.21 0.09 0.69 -0.75 4.63 4.86 1de3A4 ASP 105 HB2 0.02 0.04 0.12 -0.04 2.71 2.86 1de3A4 ASP 105 HB3 0.05 -0.05 0.18 -0.04 2.70 2.84 1de3A4 TYR 106 H 0.06 0.36 0.04 -0.55 8.29 8.20 1de3A4 TYR 106 HA -0.10 -0.05 0.35 -0.75 4.56 4.00 1de3A4 TYR 106 HB2 -1.19 0.03 0.09 -0.04 3.06 1.94 1de3A4 TYR 106 HB3 -0.03 0.06 0.12 -0.04 2.98 3.09 1de3A4 TYR 106 HD2 -0.13 -0.03 -0.03 -0.04 7.15 6.92 1de3A4 TYR 106 HE2 0.02 -0.05 -0.05 -0.04 6.85 6.73 1de3A4 LYS 107 H -0.21 0.11 0.14 -0.55 8.42 7.91 1de3A4 LYS 107 HA -0.39 0.13 0.54 -0.75 4.32 3.85 1de3A4 LYS 107 HB2 -0.24 -0.04 0.17 -0.04 1.87 1.73 1de3A4 LYS 107 HB3 -0.18 0.06 0.16 -0.04 1.79 1.79 1de3A4 LYS 107 HG2 -0.18 -0.05 0.17 -0.04 1.46 1.36 1de3A4 LYS 107 HG3 -0.15 0.06 0.18 -0.04 1.46 1.51 1de3A4 LYS 107 HD2 -0.09 0.02 0.06 -0.04 1.69 1.64 1de3A4 LYS 107 HD3 -0.02 -0.02 0.04 -0.04 1.68 1.64 1de3A4 LYS 107 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1de3A4 LYS 107 HE3 -0.06 0.04 0.01 -0.04 2.99 2.94 1de3A4 PHE 108 H -0.40 0.89 0.17 -0.55 8.34 8.45 1de3A4 PHE 108 HA -0.43 0.11 0.30 -0.75 4.62 3.86 1de3A4 PHE 108 HB2 0.29 -0.04 0.01 -0.04 3.15 3.37 1de3A4 PHE 108 HB3 0.06 0.05 -0.01 -0.04 3.06 3.12 1de3A4 PHE 108 HD2 0.31 0.22 -0.07 -0.04 7.28 7.69 1de3A4 PHE 108 HE2 0.13 0.01 -0.01 -0.04 7.38 7.46 1de3A4 PHE 108 HZ 0.08 0.10 -0.05 -0.04 7.32 7.41 1de3A4 ASP 109 H -0.70 0.07 -0.51 -0.55 8.40 6.71 1de3A4 ASP 109 HA -0.09 -0.08 0.86 -0.75 4.63 4.56 1de3A4 ASP 109 HB2 -0.43 0.10 0.10 -0.04 2.71 2.44 1de3A4 ASP 109 HB3 -0.46 0.01 0.05 -0.04 2.70 2.26 1de3A4 SER 110 H -0.23 0.51 -0.25 -0.55 8.46 7.94 1de3A4 SER 110 HA -0.07 0.04 0.54 -0.75 4.49 4.25 1de3A4 SER 110 HB2 -0.16 -0.09 0.19 -0.04 3.95 3.84 1de3A4 SER 110 HB3 -0.05 0.17 0.17 -0.04 3.93 4.19 1de3A4 LYS 111 H -0.01 0.21 0.16 -0.55 8.42 8.24 1de3A4 LYS 111 HA 0.05 0.22 0.18 -0.75 4.32 4.02 1de3A4 LYS 111 HB2 0.02 -0.03 0.16 -0.04 1.87 1.98 1de3A4 LYS 111 HB3 0.02 -0.12 0.16 -0.04 1.79 1.80 1de3A4 LYS 111 HG2 0.03 -0.04 -0.14 -0.04 1.46 1.27 1de3A4 LYS 111 HG3 0.04 0.37 0.13 -0.04 1.46 1.97 1de3A4 LYS 111 HD2 0.02 -0.07 -0.01 -0.04 1.69 1.59 1de3A4 LYS 111 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 1de3A4 LYS 111 HE2 0.03 0.12 -0.05 -0.04 2.99 3.05 1de3A4 LYS 111 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.92 1de3A4 LYS 112 H 0.01 0.11 0.01 -0.55 8.42 8.00 1de3A4 LYS 112 HA 0.03 0.07 0.64 -0.75 4.32 4.31 1de3A4 LYS 112 HB2 0.02 0.01 -0.14 -0.04 1.87 1.72 1de3A4 LYS 112 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 1de3A4 LYS 112 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.41 1de3A4 LYS 112 HG3 0.03 0.05 0.02 -0.04 1.46 1.53 1de3A4 LYS 112 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.63 1de3A4 LYS 112 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.59 1de3A4 LYS 112 HE2 0.02 0.03 -0.01 -0.04 2.99 3.00 1de3A4 LYS 112 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1de3A4 PRO 113 HA 0.03 0.09 0.29 -0.51 4.44 4.34 1de3A4 PRO 113 HB2 0.03 -0.00 0.02 -0.04 2.28 2.28 1de3A4 PRO 113 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1de3A4 PRO 113 HG2 0.01 0.01 -0.03 -0.04 2.03 1.98 1de3A4 PRO 113 HG3 0.01 0.02 0.04 -0.04 2.03 2.05 1de3A4 PRO 113 HD2 -0.00 0.08 0.29 -0.04 3.68 4.00 1de3A4 PRO 113 HD3 0.01 0.08 0.10 -0.04 3.65 3.80 1de3A4 LYS 114 H 0.06 0.15 -0.01 -0.55 8.42 8.07 1de3A4 LYS 114 HA 0.13 0.01 0.52 -0.75 4.32 4.23 1de3A4 LYS 114 HB2 0.10 0.51 -0.08 -0.04 1.87 2.36 1de3A4 LYS 114 HB3 0.10 -0.13 0.06 -0.04 1.79 1.79 1de3A4 LYS 114 HG2 0.32 0.05 -0.08 -0.04 1.46 1.71 1de3A4 LYS 114 HG3 0.27 0.00 0.08 -0.04 1.46 1.78 1de3A4 LYS 114 HD2 0.15 0.03 0.02 -0.04 1.69 1.85 1de3A4 LYS 114 HD3 0.13 -0.13 -0.13 -0.04 1.68 1.51 1de3A4 LYS 114 HE2 0.22 0.16 -0.08 -0.04 2.99 3.24 1de3A4 LYS 114 HE3 0.37 0.04 0.06 -0.04 2.99 3.42 1de3A4 GLU 115 H 0.22 0.11 0.08 -0.55 8.60 8.47 1de3A4 GLU 115 HA 0.08 -0.01 0.62 -0.75 4.29 4.22 1de3A4 GLU 115 HB2 0.10 -0.06 0.10 -0.04 2.09 2.19 1de3A4 GLU 115 HB3 0.19 -0.00 0.03 -0.04 1.99 2.17 1de3A4 GLU 115 HG2 0.07 0.32 -0.14 -0.04 2.34 2.55 1de3A4 GLU 115 HG3 0.06 -0.08 0.07 -0.04 2.34 2.35 1de3A4 ASN 116 H 0.04 0.00 0.16 -0.55 8.53 8.19 1de3A4 ASN 116 HA 0.02 0.10 0.33 -0.75 4.76 4.46 1de3A4 ASN 116 HB2 0.02 -0.09 0.18 -0.04 2.88 2.94 1de3A4 ASN 116 HB3 0.00 0.02 0.03 -0.04 2.79 2.80 1de3A4 ASN 116 HD21 -0.03 0.11 -0.02 -0.04 7.03 7.05 1de3A4 ASN 116 HD22 -0.03 -0.05 0.02 -0.04 7.74 7.64 1de3A4 PRO 117 HA -0.29 0.06 0.56 -0.51 4.44 4.26 1de3A4 PRO 117 HB2 -0.18 0.12 0.08 -0.04 2.28 2.25 1de3A4 PRO 117 HB3 -0.16 0.03 0.14 -0.04 2.02 1.99 1de3A4 PRO 117 HG2 -0.03 0.03 0.06 -0.04 2.03 2.05 1de3A4 PRO 117 HG3 0.08 0.04 0.08 -0.04 2.03 2.19 1de3A4 PRO 117 HD2 -0.00 0.02 0.22 -0.04 3.68 3.87 1de3A4 PRO 117 HD3 0.04 0.19 0.16 -0.04 3.65 4.00 1de3A4 GLY 118 H -0.49 0.06 0.14 -0.55 8.43 7.61 1de3A4 GLY 118 HA2 -0.26 0.08 0.56 -0.51 4.01 3.88 1de3A4 GLY 118 HA3 -0.64 0.07 0.32 -0.51 4.01 3.25 1de3A4 PRO 119 HA 0.10 0.13 0.62 -0.51 4.44 4.78 1de3A4 PRO 119 HB2 0.06 -0.11 0.09 -0.04 2.28 2.28 1de3A4 PRO 119 HB3 0.03 0.25 0.35 -0.04 2.02 2.61 1de3A4 PRO 119 HG2 0.02 -0.10 0.16 -0.04 2.03 2.07 1de3A4 PRO 119 HG3 0.01 0.10 0.15 -0.04 2.03 2.25 1de3A4 PRO 119 HD2 -0.10 0.05 0.27 -0.04 3.68 3.85 1de3A4 PRO 119 HD3 -0.08 0.16 0.22 -0.04 3.65 3.91 1de3A4 ALA 120 H -0.10 0.08 0.04 -0.55 8.40 7.87 1de3A4 ALA 120 HA -0.23 0.23 0.74 -0.75 4.34 4.32 1de3A4 ALA 120 HB3 -0.62 -0.03 -0.06 -0.04 1.41 0.67 1de3A4 ARG 121 H -0.26 0.93 0.41 -0.55 8.46 8.98 1de3A4 ARG 121 HA -0.21 -0.11 0.93 -0.75 4.34 4.19 1de3A4 ARG 121 HB2 -0.27 -0.03 -0.01 -0.04 1.90 1.55 1de3A4 ARG 121 HB3 -0.19 0.06 -0.14 -0.04 1.80 1.48 1de3A4 ARG 121 HG2 -0.25 0.11 -0.47 -0.04 1.67 1.02 1de3A4 ARG 121 HG3 -0.16 0.12 -0.29 -0.04 1.67 1.30 1de3A4 ARG 121 HD2 -0.13 -0.04 -0.29 -0.04 3.22 2.72 1de3A4 ARG 121 HD3 -0.32 -0.11 -0.30 -0.04 3.22 2.45 1de3A4 VAL 122 H -0.02 0.67 0.38 -0.55 8.24 8.72 1de3A4 VAL 122 HA -0.16 0.18 0.98 -0.75 4.13 4.37 1de3A4 VAL 122 HB 0.02 -0.10 0.06 -0.04 2.12 2.05 1de3A4 VAL 122 HG13 0.21 0.05 0.00 -0.04 0.97 1.18 1de3A4 VAL 122 HG23 0.01 0.01 -0.12 -0.04 0.95 0.80 1de3A4 ILE 123 H -0.27 0.70 0.44 -0.55 8.25 8.57 1de3A4 ILE 123 HA -0.15 0.42 1.05 -0.75 4.18 4.75 1de3A4 ILE 123 HB -0.37 -0.17 0.08 -0.04 1.89 1.39 1de3A4 ILE 123 HG12 -0.10 -0.02 -0.19 -0.04 1.49 1.14 1de3A4 ILE 123 HG13 0.21 -0.02 -0.12 -0.04 1.21 1.24 1de3A4 ILE 123 HG23 -0.01 0.04 -0.02 -0.04 0.93 0.90 1de3A4 ILE 123 HD13 -0.64 0.07 -0.31 -0.04 0.88 -0.04 1de3A4 TYR 124 H -0.39 0.56 0.26 -0.55 8.29 8.17 1de3A4 TYR 124 HA -0.22 0.10 0.45 -0.75 4.56 4.14 1de3A4 TYR 124 HB2 -0.01 -0.01 -0.29 -0.04 3.06 2.71 1de3A4 TYR 124 HB3 -0.11 0.00 -0.23 -0.04 2.98 2.60 1de3A4 TYR 124 HD2 -0.03 0.01 -0.42 -0.04 7.15 6.67 1de3A4 TYR 124 HE2 0.05 -0.00 -0.14 -0.04 6.85 6.72 1de3A4 THR 125 H 0.00 0.18 -0.07 -0.55 8.28 7.84 1de3A4 THR 125 HA -0.07 0.30 0.60 -0.75 4.39 4.46 1de3A4 THR 125 HB -0.00 0.05 0.05 -0.04 4.32 4.37 1de3A4 THR 125 HG23 -0.04 0.04 -0.13 -0.04 1.22 1.05 1de3A4 TYR 126 H -0.01 0.32 0.04 -0.55 8.29 8.09 1de3A4 TYR 126 HA -0.04 0.00 0.26 -0.75 4.56 4.03 1de3A4 TYR 126 HB2 -0.16 0.16 -0.17 -0.04 3.06 2.85 1de3A4 TYR 126 HB3 -0.50 0.06 -0.35 -0.04 2.98 2.16 1de3A4 TYR 126 HD2 -0.22 -0.13 -0.21 -0.04 7.15 6.55 1de3A4 TYR 126 HE2 0.10 -0.14 -0.06 -0.04 6.85 6.71 1de3A4 PRO 127 HA -0.09 0.12 0.25 -0.51 4.44 4.20 1de3A4 PRO 127 HB2 -0.13 0.05 0.06 -0.04 2.28 2.22 1de3A4 PRO 127 HB3 -0.36 0.07 0.10 -0.04 2.02 1.79 1de3A4 PRO 127 HG2 -0.21 -0.00 0.07 -0.04 2.03 1.85 1de3A4 PRO 127 HG3 -0.31 0.06 0.08 -0.04 2.03 1.82 1de3A4 PRO 127 HD2 -0.31 0.06 0.44 -0.04 3.68 3.83 1de3A4 PRO 127 HD3 -0.83 0.25 0.02 -0.04 3.65 3.05 1de3A4 ASN 128 H -0.13 0.20 -0.38 -0.55 8.53 7.67 1de3A4 ASN 128 HA -0.05 0.08 0.15 -0.75 4.76 4.19 1de3A4 ASN 128 HB2 -0.05 0.06 -0.05 -0.04 2.88 2.81 1de3A4 ASN 128 HB3 -0.00 -0.17 -0.11 -0.04 2.79 2.47 1de3A4 ASN 128 HD21 -0.01 0.05 0.01 -0.04 7.03 7.03 1de3A4 ASN 128 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 1de3A4 LYS 129 H 0.06 -0.01 -0.87 -0.55 8.42 7.05 1de3A4 LYS 129 HA 0.29 0.33 -0.00 -0.75 4.32 4.18 1de3A4 LYS 129 HB2 -0.03 0.20 -0.10 -0.04 1.87 1.90 1de3A4 LYS 129 HB3 0.14 -0.09 0.14 -0.04 1.79 1.94 1de3A4 LYS 129 HG2 0.40 0.04 -0.07 -0.04 1.46 1.79 1de3A4 LYS 129 HG3 0.16 0.01 -0.19 -0.04 1.46 1.40 1de3A4 LYS 129 HD2 0.03 -0.00 -0.08 -0.04 1.69 1.59 1de3A4 LYS 129 HD3 -0.12 -0.05 -0.11 -0.04 1.68 1.37 1de3A4 LYS 129 HE2 -0.07 -0.17 -0.43 -0.04 2.99 2.27 1de3A4 LYS 129 HE3 0.24 -0.06 -0.13 -0.04 2.99 2.99 1de3A4 VAL 130 H 0.06 -0.06 -0.44 -0.55 8.24 7.25 1de3A4 VAL 130 HA 0.10 0.13 0.37 -0.75 4.13 3.98 1de3A4 VAL 130 HB 0.01 -0.11 0.06 -0.04 2.12 2.03 1de3A4 VAL 130 HG13 0.05 0.02 -0.11 -0.04 0.97 0.90 1de3A4 VAL 130 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.83 1de3A4 PHE 131 H 0.23 0.32 0.32 -0.55 8.34 8.66 1de3A4 PHE 131 HA -0.01 0.07 0.50 -0.75 4.62 4.42 1de3A4 PHE 131 HB2 -0.08 0.07 0.18 -0.04 3.15 3.28 1de3A4 PHE 131 HB3 -0.02 -0.05 0.17 -0.04 3.06 3.12 1de3A4 PHE 131 HD2 -0.10 0.02 -0.11 -0.04 7.28 7.05 1de3A4 PHE 131 HE2 -0.17 -0.01 -0.14 -0.04 7.38 7.01 1de3A4 PHE 131 HZ -1.82 -0.10 -0.17 -0.04 7.32 5.19 1de3A4 CYS 132 H -0.59 0.61 0.42 -0.55 8.50 8.39 1de3A4 CYS 132 HA -0.31 0.06 0.66 -0.75 4.58 4.24 1de3A4 CYS 132 HB2 -1.06 -0.05 0.04 -0.04 2.97 1.87 1de3A4 CYS 132 HB3 -1.83 -0.06 0.01 -0.04 2.97 1.05 1de3A4 GLY 133 H -0.88 0.34 0.27 -0.55 8.43 7.61 1de3A4 GLY 133 HA2 -1.78 0.06 0.36 -0.51 4.01 2.13 1de3A4 GLY 133 HA3 -0.30 0.09 0.25 -0.51 4.01 3.54 1de3A4 ILE 134 H -0.52 0.26 0.07 -0.55 8.25 7.51 1de3A4 ILE 134 HA -0.23 0.36 1.01 -0.75 4.18 4.56 1de3A4 ILE 134 HB -0.02 -0.08 -0.03 -0.04 1.89 1.72 1de3A4 ILE 134 HG12 -0.19 -0.01 -0.25 -0.04 1.49 1.00 1de3A4 ILE 134 HG13 -0.24 0.12 -0.13 -0.04 1.21 0.93 1de3A4 ILE 134 HG23 -0.35 0.00 -0.29 -0.04 0.93 0.26 1de3A4 ILE 134 HD13 -0.37 -0.05 -0.27 -0.04 0.88 0.16 1de3A4 ILE 135 H -0.16 0.73 0.29 -0.55 8.25 8.57 1de3A4 ILE 135 HA -0.04 0.23 0.93 -0.75 4.18 4.55 1de3A4 ILE 135 HB -0.11 -0.02 -0.26 -0.04 1.89 1.46 1de3A4 ILE 135 HG12 -0.13 -0.01 -0.09 -0.04 1.49 1.22 1de3A4 ILE 135 HG13 -0.26 0.01 0.02 -0.04 1.21 0.94 1de3A4 ILE 135 HG23 -0.02 -0.02 -0.30 -0.04 0.93 0.54 1de3A4 ILE 135 HD13 -0.26 -0.00 -0.12 -0.04 0.88 0.45 1de3A4 ALA 136 H -0.10 0.57 0.19 -0.55 8.40 8.51 1de3A4 ALA 136 HA -0.17 0.52 0.65 -0.75 4.34 4.59 1de3A4 ALA 136 HB3 -0.06 -0.03 -0.26 -0.04 1.41 1.02 1de3A4 HIS 137 H 0.10 0.24 -0.02 -0.55 8.41 8.18 1de3A4 HIS 137 HA -0.02 0.22 0.26 -0.75 4.63 4.33 1de3A4 HIS 137 HB2 -0.02 -0.06 -0.18 -0.04 3.26 2.97 1de3A4 HIS 137 HB3 -0.02 0.19 -0.50 -0.04 3.20 2.83 1de3A4 HIS 137 HD2 -0.06 0.02 0.12 -0.04 6.97 7.01 1de3A4 HIS 137 HE1 0.02 -0.08 -0.09 -0.04 7.75 7.55 1de3A4 THR 138 H 0.03 0.34 0.07 -0.55 8.28 8.17 1de3A4 THR 138 HA 0.01 0.10 0.40 -0.75 4.39 4.14 1de3A4 THR 138 HB -0.03 -0.02 0.25 -0.04 4.32 4.49 1de3A4 THR 138 HG23 -0.01 0.06 0.03 -0.04 1.22 1.26 1de3A4 LYS 139 H 0.05 0.42 -0.88 -0.55 8.42 7.45 1de3A4 LYS 139 HA -0.08 -0.05 0.56 -0.75 4.32 4.00 1de3A4 LYS 139 HB2 -0.11 0.14 -0.22 -0.04 1.87 1.64 1de3A4 LYS 139 HB3 -0.03 0.25 0.06 -0.04 1.79 2.04 1de3A4 LYS 139 HG2 -0.06 -0.03 -0.10 -0.04 1.46 1.22 1de3A4 LYS 139 HG3 -0.41 0.00 0.03 -0.04 1.46 1.04 1de3A4 LYS 139 HD2 -0.09 0.00 -0.04 -0.04 1.69 1.52 1de3A4 LYS 139 HD3 -0.03 0.00 -0.06 -0.04 1.68 1.56 1de3A4 LYS 139 HE2 0.09 -0.03 -0.06 -0.04 2.99 2.94 1de3A4 LYS 139 HE3 0.13 -0.01 -0.07 -0.04 2.99 3.00 1de3A4 GLU 140 H 0.11 0.39 0.21 -0.55 8.60 8.77 1de3A4 GLU 140 HA 0.09 0.12 0.51 -0.75 4.29 4.26 1de3A4 GLU 140 HB2 0.14 0.03 -0.42 -0.04 2.09 1.80 1de3A4 GLU 140 HB3 0.03 0.02 0.24 -0.04 1.99 2.25 1de3A4 GLU 140 HG2 0.10 0.05 0.15 -0.04 2.34 2.60 1de3A4 GLU 140 HG3 0.12 -0.07 -0.03 -0.04 2.34 2.33 1de3A4 ASN 141 H -0.03 0.30 0.42 -0.55 8.53 8.67 1de3A4 ASN 141 HA -0.12 0.07 0.68 -0.75 4.76 4.63 1de3A4 ASN 141 HB2 -0.10 -0.04 -0.02 -0.04 2.88 2.68 1de3A4 ASN 141 HB3 -0.18 0.07 0.10 -0.04 2.79 2.74 1de3A4 ASN 141 HD21 -0.09 0.10 -0.35 -0.04 7.03 6.66 1de3A4 ASN 141 HD22 -0.07 -0.06 -0.06 -0.04 7.74 7.51 1de3A4 GLN 142 H -0.08 0.52 0.14 -0.55 8.47 8.50 1de3A4 GLN 142 HA -0.27 0.14 0.76 -0.75 4.36 4.23 1de3A4 GLN 142 HB2 -0.03 -0.02 0.02 -0.04 2.15 2.08 1de3A4 GLN 142 HB3 -0.09 0.06 0.03 -0.04 2.02 1.98 1de3A4 GLN 142 HG2 -0.05 -0.06 -0.10 -0.04 2.40 2.15 1de3A4 GLN 142 HG3 -0.02 0.30 0.20 -0.04 2.39 2.84 1de3A4 GLN 142 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 1de3A4 GLN 142 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.65 1de3A4 GLY 143 H 0.10 0.13 0.04 -0.55 8.43 8.15 1de3A4 GLY 143 HA2 0.04 -0.00 0.27 -0.51 4.01 3.81 1de3A4 GLY 143 HA3 0.04 0.17 0.57 -0.51 4.01 4.29 1de3A4 GLU 144 H 0.01 0.09 0.06 -0.55 8.60 8.22 1de3A4 GLU 144 HA -0.01 -0.02 0.34 -0.75 4.29 3.85 1de3A4 GLU 144 HB2 -0.02 -0.04 0.10 -0.04 2.09 2.08 1de3A4 GLU 144 HB3 -0.04 0.10 -0.11 -0.04 1.99 1.90 1de3A4 GLU 144 HG2 -0.05 0.06 -0.00 -0.04 2.34 2.31 1de3A4 GLU 144 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.31 1de3A4 LEU 145 H -0.07 0.06 0.07 -0.55 8.37 7.89 1de3A4 LEU 145 HA -0.21 0.19 0.29 -0.75 4.35 3.86 1de3A4 LEU 145 HB2 -0.06 -0.05 0.03 -0.04 1.64 1.52 1de3A4 LEU 145 HB3 -0.24 -0.04 -0.24 -0.04 1.64 1.08 1de3A4 LEU 145 HG -0.55 0.10 -0.11 -0.04 1.64 1.03 1de3A4 LEU 145 HD13 0.12 -0.02 -0.03 -0.04 0.93 0.97 1de3A4 LEU 145 HD23 -0.51 0.01 -0.16 -0.04 0.89 0.19 1de3A4 LYS 146 H -0.07 0.61 0.30 -0.55 8.42 8.70 1de3A4 LYS 146 HA -0.06 0.09 0.80 -0.75 4.32 4.40 1de3A4 LYS 146 HB2 -0.04 0.02 0.07 -0.04 1.87 1.89 1de3A4 LYS 146 HB3 -0.03 -0.04 0.07 -0.04 1.79 1.75 1de3A4 LYS 146 HG2 -0.02 0.15 -0.20 -0.04 1.46 1.35 1de3A4 LYS 146 HG3 -0.04 -0.04 0.05 -0.04 1.46 1.39 1de3A4 LYS 146 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 1de3A4 LYS 146 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 1de3A4 LYS 146 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.92 1de3A4 LYS 146 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1de3A4 LEU 147 H -0.07 0.14 0.07 -0.55 8.37 7.95 1de3A4 LEU 147 HA 0.02 0.01 0.56 -0.75 4.35 4.18 1de3A4 LEU 147 HB2 -0.23 -0.05 0.02 -0.04 1.64 1.33 1de3A4 LEU 147 HB3 -0.07 -0.03 0.17 -0.04 1.64 1.67 1de3A4 LEU 147 HG 0.23 0.36 -0.09 -0.04 1.64 2.10 1de3A4 LEU 147 HD13 0.17 -0.03 -0.11 -0.04 0.93 0.92 1de3A4 LEU 147 HD23 0.01 0.03 0.05 -0.04 0.89 0.94 1de3A4 CYS 148 H 0.15 0.54 0.48 -0.55 8.50 9.13 1de3A4 CYS 148 HA 0.09 0.01 0.52 -0.75 4.58 4.45 1de3A4 CYS 148 HB2 0.55 -0.10 -0.06 -0.04 2.97 3.32 1de3A4 CYS 148 HB3 0.25 0.08 -0.30 -0.04 2.97 2.96 1de3A4 SER 149 H 0.06 0.73 0.36 -0.55 8.46 9.07 1de3A4 SER 149 HA -0.45 0.15 0.81 -0.75 4.49 4.25 1de3A4 SER 149 HB2 -0.25 -0.08 0.09 -0.04 3.95 3.67 1de3A4 SER 149 HB3 -0.13 0.15 -0.12 -0.04 3.93 3.79 1de3A4 HIS 150 H -0.87 0.20 0.08 -0.55 8.41 7.28 1de3A4 HIS 150 HA -0.18 0.44 0.95 -0.75 4.63 5.08 1de3A4 HIS 150 HB2 -0.25 -0.11 0.01 -0.04 3.26 2.87 1de3A4 HIS 150 HB3 -0.64 -0.04 -0.52 -0.04 3.20 1.97 1de3A4 HIS 150 HD2 -3.04 -0.00 -0.14 -0.04 6.97 3.75 1de3A4 HIS 150 HE1 -0.12 0.03 0.01 -0.04 7.75 7.63