============================================================================= 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 3.378 -9.038 -9.509 -99.200 -91.000 TRP6 4 1.020 4.831 -9.942 -7.901 -99.200 -91.000 TYR 18 0.840 -13.766 -13.487 5.700 -99.200 -91.000 TYR 25 0.840 -4.349 -5.887 -7.163 -99.200 -91.000 HIS 35 0.900 8.045 3.639 -11.872 -99.200 -91.000 HIS 36 0.900 0.860 9.311 -11.799 -99.200 -91.000 TYR 48 0.840 -2.571 4.369 2.384 -99.200 -91.000 HIS 50 0.900 1.816 1.463 5.078 -99.200 -91.000 TRP 51 1.040 9.278 1.794 7.114 -99.200 -91.000 TRP6 51 1.020 9.096 1.590 9.450 -99.200 -91.000 PHE 52 1.000 5.266 -4.392 4.161 -99.200 -91.000 TYR 56 0.840 13.718 -5.248 7.969 -99.200 -91.000 PHE 71 1.000 9.243 -8.266 -0.887 -99.200 -91.000 HIS 82 0.900 9.911 5.262 9.702 -99.200 -91.000 HIS 92 0.900 19.008 2.867 3.354 -99.200 -91.000 TYR 93 0.840 11.166 4.340 4.288 -99.200 -91.000 PHE 97 1.000 0.190 4.055 -4.026 -99.200 -91.000 PHE 100 1.000 -7.228 1.477 -5.034 -99.200 -91.000 HIS 104 0.900 -8.526 3.083 -9.326 -99.200 -91.000 TYR 106 0.840 -6.701 5.908 -2.422 -99.200 -91.000 PHE 108 1.000 -0.698 9.203 -4.384 -99.200 -91.000 TYR 124 0.840 7.192 1.741 -4.301 -99.200 -91.000 TYR 126 0.840 13.841 7.499 -1.447 -99.200 -91.000 PHE 131 1.000 6.719 -5.112 -8.927 -99.200 -91.000 HIS 137 0.900 -3.274 -6.835 4.679 -99.200 -91.000 HIS 150 0.900 5.753 -13.072 -11.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1de3A14 ALA 1 H 0.00 0.00 0.02 -0.55 8.40 7.87 1de3A14 ALA 1 HA -0.01 0.04 0.20 -0.75 4.34 3.81 1de3A14 ALA 1 HB3 -0.03 0.00 0.05 -0.04 1.41 1.39 1de3A14 VAL 2 H 0.02 0.06 0.15 -0.55 8.24 7.92 1de3A14 VAL 2 HA -0.05 0.20 0.72 -0.75 4.13 4.24 1de3A14 VAL 2 HB 0.18 -0.06 0.12 -0.04 2.12 2.31 1de3A14 VAL 2 HG13 -0.90 0.03 -0.14 -0.04 0.97 -0.08 1de3A14 VAL 2 HG23 -0.07 0.03 -0.09 -0.04 0.95 0.78 1de3A14 THR 3 H -0.04 0.20 0.16 -0.55 8.28 8.06 1de3A14 THR 3 HA 0.14 0.31 0.80 -0.75 4.39 4.89 1de3A14 THR 3 HB 0.01 -0.02 0.22 -0.04 4.32 4.48 1de3A14 THR 3 HG23 0.04 0.01 0.01 -0.04 1.22 1.24 1de3A14 TRP 4 H 0.43 0.45 0.10 -0.55 7.97 8.41 1de3A14 TRP 4 HA 0.16 0.16 0.48 -0.75 4.62 4.67 1de3A14 TRP 4 HB2 0.14 -0.07 -0.03 -0.04 3.23 3.23 1de3A14 TRP 4 HB3 0.10 0.05 -0.13 -0.04 3.23 3.21 1de3A14 TRP 4 HD1 0.05 0.10 -0.15 -0.04 7.22 7.18 1de3A14 TRP 4 HE1 0.05 -0.04 -0.08 -0.04 10.20 10.08 1de3A14 TRP 4 HE3 0.14 0.08 -0.27 -0.04 7.59 7.49 1de3A14 TRP 4 HZ2 0.32 0.08 -0.02 -0.04 7.44 7.78 1de3A14 TRP 4 HZ3 0.15 0.29 0.02 -0.04 7.13 7.55 1de3A14 TRP 4 HH2 0.22 0.16 0.08 -0.04 7.19 7.61 1de3A14 THR 5 H 0.11 0.63 0.21 -0.55 8.28 8.68 1de3A14 THR 5 HA 0.20 0.21 0.90 -0.75 4.39 4.95 1de3A14 THR 5 HB 0.05 0.07 0.11 -0.04 4.32 4.51 1de3A14 THR 5 HG23 0.07 -0.02 -0.24 -0.04 1.22 0.99 1de3A14 CYS 6 H 0.17 0.81 0.19 -0.55 8.50 9.13 1de3A14 CYS 6 HA 0.06 0.11 0.77 -0.75 4.58 4.77 1de3A14 CYS 6 HB2 0.07 -0.05 0.10 -0.04 2.97 3.05 1de3A14 CYS 6 HB3 0.01 0.01 -0.12 -0.04 2.97 2.83 1de3A14 LEU 7 H 0.03 0.20 -0.02 -0.55 8.37 8.03 1de3A14 LEU 7 HA 0.04 0.33 0.80 -0.75 4.35 4.76 1de3A14 LEU 7 HB2 0.01 -0.02 0.14 -0.04 1.64 1.73 1de3A14 LEU 7 HB3 0.01 0.01 0.04 -0.04 1.64 1.66 1de3A14 LEU 7 HG 0.03 -0.09 -0.23 -0.04 1.64 1.31 1de3A14 LEU 7 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 1de3A14 LEU 7 HD23 0.02 0.04 -0.21 -0.04 0.89 0.71 1de3A14 ASN 8 H 0.05 0.35 0.16 -0.55 8.53 8.55 1de3A14 ASN 8 HA 0.02 0.11 0.74 -0.75 4.76 4.88 1de3A14 ASN 8 HB2 0.05 -0.05 0.02 -0.04 2.88 2.86 1de3A14 ASN 8 HB3 0.04 0.07 0.10 -0.04 2.79 2.97 1de3A14 ASN 8 HD21 0.04 -0.08 -0.06 -0.04 7.03 6.89 1de3A14 ASN 8 HD22 0.07 -0.00 0.02 -0.04 7.74 7.79 1de3A14 ASP 9 H 0.03 0.01 0.03 -0.55 8.40 7.91 1de3A14 ASP 9 HA 0.09 0.37 0.70 -0.75 4.63 5.05 1de3A14 ASP 9 HB2 -0.10 0.23 -0.12 -0.04 2.71 2.67 1de3A14 ASP 9 HB3 -0.22 -0.17 0.10 -0.04 2.70 2.37 1de3A14 GLN 10 H 0.26 0.60 0.34 -0.55 8.47 9.13 1de3A14 GLN 10 HA 0.10 0.08 0.77 -0.75 4.36 4.56 1de3A14 GLN 10 HB2 0.06 0.04 0.15 -0.04 2.15 2.35 1de3A14 GLN 10 HB3 -0.00 -0.01 0.03 -0.04 2.02 2.00 1de3A14 GLN 10 HG2 0.02 0.01 0.08 -0.04 2.40 2.47 1de3A14 GLN 10 HG3 0.07 0.09 -0.27 -0.04 2.39 2.23 1de3A14 GLN 10 HE21 0.03 0.03 -0.07 -0.04 6.97 6.92 1de3A14 GLN 10 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.62 1de3A14 LYS 11 H -0.45 0.19 -0.01 -0.55 8.42 7.59 1de3A14 LYS 11 HA -0.55 0.17 0.40 -0.75 4.32 3.59 1de3A14 LYS 11 HB2 -1.80 -0.04 -0.02 -0.04 1.87 -0.03 1de3A14 LYS 11 HB3 -0.49 -0.00 0.10 -0.04 1.79 1.36 1de3A14 LYS 11 HG2 -0.26 0.07 -0.43 -0.04 1.46 0.80 1de3A14 LYS 11 HG3 -0.38 0.01 -0.21 -0.04 1.46 0.83 1de3A14 LYS 11 HD2 -0.22 -0.03 -0.05 -0.04 1.69 1.35 1de3A14 LYS 11 HD3 -0.16 -0.02 -0.10 -0.04 1.68 1.37 1de3A14 LYS 11 HE2 -0.08 0.10 -0.10 -0.04 2.99 2.86 1de3A14 LYS 11 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.83 1de3A14 ASN 12 H -0.12 0.60 0.08 -0.55 8.53 8.54 1de3A14 ASN 12 HA -0.07 0.09 0.41 -0.75 4.76 4.44 1de3A14 ASN 12 HB2 -0.03 0.14 0.15 -0.04 2.88 3.10 1de3A14 ASN 12 HB3 -0.03 -0.21 0.09 -0.04 2.79 2.59 1de3A14 ASN 12 HD21 -0.01 -0.05 0.01 -0.04 7.03 6.93 1de3A14 ASN 12 HD22 -0.01 0.06 0.02 -0.04 7.74 7.77 1de3A14 PRO 13 HA -0.05 0.14 0.44 -0.51 4.44 4.45 1de3A14 PRO 13 HB2 -0.03 0.05 0.07 -0.04 2.28 2.33 1de3A14 PRO 13 HB3 -0.05 0.08 0.13 -0.04 2.02 2.14 1de3A14 PRO 13 HG2 -0.03 -0.01 0.13 -0.04 2.03 2.08 1de3A14 PRO 13 HG3 -0.03 0.08 0.11 -0.04 2.03 2.14 1de3A14 PRO 13 HD2 -0.04 0.03 0.26 -0.04 3.68 3.88 1de3A14 PRO 13 HD3 -0.06 0.28 0.26 -0.04 3.65 4.09 1de3A14 LYS 14 H -0.03 0.09 -0.12 -0.55 8.42 7.80 1de3A14 LYS 14 HA -0.02 0.10 0.27 -0.75 4.32 3.92 1de3A14 LYS 14 HB2 -0.01 0.01 0.09 -0.04 1.87 1.92 1de3A14 LYS 14 HB3 -0.02 -0.08 0.07 -0.04 1.79 1.73 1de3A14 LYS 14 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.38 1de3A14 LYS 14 HG3 -0.01 0.04 -0.24 -0.04 1.46 1.22 1de3A14 LYS 14 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 1de3A14 LYS 14 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.67 1de3A14 LYS 14 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1de3A14 LYS 14 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1de3A14 THR 15 H -0.02 0.03 -0.23 -0.55 8.28 7.50 1de3A14 THR 15 HA -0.01 0.20 0.71 -0.75 4.39 4.54 1de3A14 THR 15 HB -0.00 0.03 0.08 -0.04 4.32 4.39 1de3A14 THR 15 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.10 1de3A14 ASN 16 H -0.03 0.12 -0.51 -0.55 8.53 7.56 1de3A14 ASN 16 HA -0.06 0.05 0.21 -0.75 4.76 4.21 1de3A14 ASN 16 HB2 -0.02 0.02 -0.25 -0.04 2.88 2.59 1de3A14 ASN 16 HB3 -0.02 -0.01 0.13 -0.04 2.79 2.85 1de3A14 ASN 16 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.00 1de3A14 ASN 16 HD22 -0.02 -0.04 0.02 -0.04 7.74 7.66 1de3A14 LYS 17 H -0.04 0.12 -0.41 -0.55 8.42 7.53 1de3A14 LYS 17 HA 0.02 0.15 0.84 -0.75 4.32 4.57 1de3A14 LYS 17 HB2 0.00 0.11 -0.14 -0.04 1.87 1.81 1de3A14 LYS 17 HB3 0.03 -0.00 -0.21 -0.04 1.79 1.57 1de3A14 LYS 17 HG2 0.04 -0.07 0.10 -0.04 1.46 1.48 1de3A14 LYS 17 HG3 0.02 0.10 -0.08 -0.04 1.46 1.46 1de3A14 LYS 17 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.64 1de3A14 LYS 17 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1de3A14 LYS 17 HE2 0.03 -0.02 0.03 -0.04 2.99 2.99 1de3A14 LYS 17 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 1de3A14 TYR 18 H 0.15 0.18 0.14 -0.55 8.29 8.21 1de3A14 TYR 18 HA -0.00 0.19 0.57 -0.75 4.56 4.56 1de3A14 TYR 18 HB2 -0.00 0.02 0.13 -0.04 3.06 3.17 1de3A14 TYR 18 HB3 -0.00 0.02 -0.00 -0.04 2.98 2.96 1de3A14 TYR 18 HD2 -0.00 0.02 -0.17 -0.04 7.15 6.96 1de3A14 TYR 18 HE2 -0.01 0.07 -0.35 -0.04 6.85 6.52 1de3A14 GLU 19 H 0.18 0.60 0.40 -0.55 8.60 9.23 1de3A14 GLU 19 HA 0.07 0.18 0.84 -0.75 4.29 4.62 1de3A14 GLU 19 HB2 0.05 -0.04 0.02 -0.04 2.09 2.08 1de3A14 GLU 19 HB3 0.04 0.01 0.00 -0.04 1.99 2.00 1de3A14 GLU 19 HG2 0.04 0.06 -0.28 -0.04 2.34 2.12 1de3A14 GLU 19 HG3 0.03 0.13 0.02 -0.04 2.34 2.48 1de3A14 THR 20 H 0.04 0.19 0.04 -0.55 8.28 8.00 1de3A14 THR 20 HA 0.04 0.26 0.54 -0.75 4.39 4.48 1de3A14 THR 20 HB 0.01 -0.02 0.15 -0.04 4.32 4.42 1de3A14 THR 20 HG23 0.01 0.02 -0.19 -0.04 1.22 1.01 1de3A14 LYS 21 H 0.05 0.49 0.32 -0.55 8.42 8.72 1de3A14 LYS 21 HA 0.03 0.04 0.56 -0.75 4.32 4.19 1de3A14 LYS 21 HB2 0.04 0.02 0.01 -0.04 1.87 1.91 1de3A14 LYS 21 HB3 0.03 -0.03 0.03 -0.04 1.79 1.78 1de3A14 LYS 21 HG2 0.04 -0.07 -0.14 -0.04 1.46 1.25 1de3A14 LYS 21 HG3 0.04 0.02 0.00 -0.04 1.46 1.48 1de3A14 LYS 21 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 1de3A14 LYS 21 HD3 0.02 0.00 0.00 -0.04 1.68 1.66 1de3A14 LYS 21 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.87 1de3A14 LYS 21 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1de3A14 ARG 22 H 0.03 0.13 0.11 -0.55 8.46 8.18 1de3A14 ARG 22 HA 0.05 0.18 0.71 -0.75 4.34 4.53 1de3A14 ARG 22 HB2 0.03 -0.02 0.19 -0.04 1.90 2.05 1de3A14 ARG 22 HB3 0.04 -0.01 -0.01 -0.04 1.80 1.77 1de3A14 ARG 22 HG2 0.03 0.04 -0.12 -0.04 1.67 1.58 1de3A14 ARG 22 HG3 0.02 0.03 -0.07 -0.04 1.67 1.61 1de3A14 ARG 22 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.18 1de3A14 ARG 22 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.15 1de3A14 LEU 23 H 0.09 0.82 0.22 -0.55 8.37 8.96 1de3A14 LEU 23 HA 0.08 0.09 0.71 -0.75 4.35 4.48 1de3A14 LEU 23 HB2 0.13 0.12 0.21 -0.04 1.64 2.06 1de3A14 LEU 23 HB3 0.36 -0.08 0.21 -0.04 1.64 2.10 1de3A14 LEU 23 HG 0.13 0.03 0.06 -0.04 1.64 1.82 1de3A14 LEU 23 HD13 0.05 -0.00 -0.08 -0.04 0.93 0.86 1de3A14 LEU 23 HD23 0.22 -0.00 0.06 -0.04 0.89 1.13 1de3A14 LEU 24 H 0.05 0.35 0.15 -0.55 8.37 8.37 1de3A14 LEU 24 HA 0.19 0.06 0.76 -0.75 4.35 4.61 1de3A14 LEU 24 HB2 0.07 -0.00 0.01 -0.04 1.64 1.67 1de3A14 LEU 24 HB3 0.03 0.04 0.14 -0.04 1.64 1.81 1de3A14 LEU 24 HG 0.03 -0.01 -0.04 -0.04 1.64 1.59 1de3A14 LEU 24 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1de3A14 LEU 24 HD23 0.08 0.01 -0.21 -0.04 0.89 0.73 1de3A14 TYR 25 H 0.37 0.49 0.06 -0.55 8.29 8.66 1de3A14 TYR 25 HA 0.06 0.17 0.80 -0.75 4.56 4.84 1de3A14 TYR 25 HB2 0.18 0.26 0.02 -0.04 3.06 3.49 1de3A14 TYR 25 HB3 0.10 -0.09 -0.14 -0.04 2.98 2.81 1de3A14 TYR 25 HD2 0.05 0.11 -0.41 -0.04 7.15 6.86 1de3A14 TYR 25 HE2 -0.05 0.10 -0.33 -0.04 6.85 6.54 1de3A14 ASN 26 H 0.17 0.28 0.14 -0.55 8.53 8.57 1de3A14 ASN 26 HA 0.15 0.26 0.91 -0.75 4.76 5.33 1de3A14 ASN 26 HB2 0.04 0.14 0.01 -0.04 2.88 3.02 1de3A14 ASN 26 HB3 0.03 -0.15 0.02 -0.04 2.79 2.64 1de3A14 ASN 26 HD21 0.03 0.04 -0.14 -0.04 7.03 6.91 1de3A14 ASN 26 HD22 0.04 0.04 -0.21 -0.04 7.74 7.56 1de3A14 GLN 27 H 0.21 0.94 0.33 -0.55 8.47 9.40 1de3A14 GLN 27 HA -0.23 0.07 0.41 -0.75 4.36 3.86 1de3A14 GLN 27 HB2 0.24 0.13 0.15 -0.04 2.15 2.63 1de3A14 GLN 27 HB3 -0.07 -0.31 0.21 -0.04 2.02 1.81 1de3A14 GLN 27 HG2 -1.23 -0.07 0.01 -0.04 2.40 1.06 1de3A14 GLN 27 HG3 -1.37 0.10 -0.03 -0.04 2.39 1.04 1de3A14 GLN 27 HE21 -0.18 0.04 -0.04 -0.04 6.97 6.75 1de3A14 GLN 27 HE22 -0.46 0.08 -0.04 -0.04 7.69 7.22 1de3A14 ASN 28 H -0.06 0.02 -0.10 -0.55 8.53 7.84 1de3A14 ASN 28 HA -0.13 0.08 0.37 -0.75 4.76 4.32 1de3A14 ASN 28 HB2 -0.05 0.07 0.11 -0.04 2.88 2.97 1de3A14 ASN 28 HB3 -0.03 -0.05 0.06 -0.04 2.79 2.73 1de3A14 ASN 28 HD21 -0.04 0.04 -0.02 -0.04 7.03 6.98 1de3A14 ASN 28 HD22 -0.07 -0.04 0.13 -0.04 7.74 7.72 1de3A14 LYS 29 H -0.03 0.20 -0.58 -0.55 8.42 7.45 1de3A14 LYS 29 HA -0.04 0.09 0.13 -0.75 4.32 3.75 1de3A14 LYS 29 HB2 0.03 0.09 0.23 -0.04 1.87 2.18 1de3A14 LYS 29 HB3 0.04 0.05 0.09 -0.04 1.79 1.94 1de3A14 LYS 29 HG2 0.01 0.06 0.05 -0.04 1.46 1.54 1de3A14 LYS 29 HG3 -0.00 0.15 0.06 -0.04 1.46 1.62 1de3A14 LYS 29 HD2 -0.02 -0.16 -0.19 -0.04 1.69 1.28 1de3A14 LYS 29 HD3 0.00 -0.06 -0.02 -0.04 1.68 1.56 1de3A14 LYS 29 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1de3A14 LYS 29 HE3 0.00 0.11 0.02 -0.04 2.99 3.08 1de3A14 ALA 30 H -0.04 0.36 0.12 -0.55 8.40 8.30 1de3A14 ALA 30 HA 0.05 0.00 0.32 -0.75 4.34 3.97 1de3A14 ALA 30 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.40 1de3A14 GLU 31 H -0.33 0.83 -0.00 -0.55 8.60 8.55 1de3A14 GLU 31 HA -0.42 0.04 0.39 -0.75 4.29 3.54 1de3A14 GLU 31 HB2 -0.48 0.02 0.07 -0.04 2.09 1.65 1de3A14 GLU 31 HB3 -0.53 -0.08 0.05 -0.04 1.99 1.39 1de3A14 GLU 31 HG2 -0.26 -0.12 -0.07 -0.04 2.34 1.84 1de3A14 GLU 31 HG3 -0.27 0.15 0.10 -0.04 2.34 2.28 1de3A14 SER 32 H -0.22 0.53 -0.10 -0.55 8.46 8.13 1de3A14 SER 32 HA -0.14 0.01 0.31 -0.75 4.49 3.92 1de3A14 SER 32 HB2 -0.08 0.00 0.12 -0.04 3.95 3.95 1de3A14 SER 32 HB3 -0.08 0.01 0.18 -0.04 3.93 4.01 1de3A14 ASN 33 H -0.08 0.84 0.06 -0.55 8.53 8.80 1de3A14 ASN 33 HA -0.02 -0.04 0.26 -0.75 4.76 4.20 1de3A14 ASN 33 HB2 0.06 0.15 0.16 -0.04 2.88 3.20 1de3A14 ASN 33 HB3 0.14 -0.02 -0.07 -0.04 2.79 2.80 1de3A14 ASN 33 HD21 0.51 -0.04 0.08 -0.04 7.03 7.54 1de3A14 ASN 33 HD22 0.28 0.11 0.12 -0.04 7.74 8.22 1de3A14 SER 34 H -0.26 0.56 -0.18 -0.55 8.46 8.04 1de3A14 SER 34 HA -0.52 -0.00 0.41 -0.75 4.49 3.62 1de3A14 SER 34 HB2 -1.34 0.00 0.04 -0.04 3.95 2.61 1de3A14 SER 34 HB3 -0.81 -0.09 0.05 -0.04 3.93 3.03 1de3A14 HIS 35 H -0.21 0.53 -0.12 -0.55 8.41 8.06 1de3A14 HIS 35 HA -0.11 -0.01 0.16 -0.75 4.63 3.92 1de3A14 HIS 35 HB2 -0.04 0.07 0.18 -0.04 3.26 3.43 1de3A14 HIS 35 HB3 -0.03 -0.11 0.12 -0.04 3.20 3.14 1de3A14 HIS 35 HD2 -0.19 -0.06 -0.07 -0.04 6.97 6.60 1de3A14 HIS 35 HE1 -0.05 -0.09 -0.02 -0.04 7.75 7.54 1de3A14 HIS 36 H 0.01 0.23 -0.65 -0.55 8.41 7.45 1de3A14 HIS 36 HA 0.03 0.01 0.73 -0.75 4.63 4.65 1de3A14 HIS 36 HB2 -0.01 0.11 0.05 -0.04 3.26 3.37 1de3A14 HIS 36 HB3 0.11 -0.05 -0.04 -0.04 3.20 3.17 1de3A14 HIS 36 HD2 0.03 0.04 -0.14 -0.04 6.97 6.86 1de3A14 HIS 36 HE1 0.04 -0.06 -0.00 -0.04 7.75 7.68 1de3A14 ALA 37 H -0.30 0.43 0.10 -0.55 8.40 8.08 1de3A14 ALA 37 HA -0.70 -0.01 0.53 -0.75 4.34 3.41 1de3A14 ALA 37 HB3 -0.96 -0.00 0.07 -0.04 1.41 0.48 1de3A14 PRO 38 HA 0.03 0.02 0.48 -0.51 4.44 4.46 1de3A14 PRO 38 HB2 0.07 0.00 -0.08 -0.04 2.28 2.23 1de3A14 PRO 38 HB3 0.08 -0.00 0.07 -0.04 2.02 2.13 1de3A14 PRO 38 HG2 0.14 0.06 0.07 -0.04 2.03 2.25 1de3A14 PRO 38 HG3 0.23 -0.02 0.05 -0.04 2.03 2.25 1de3A14 PRO 38 HD2 -0.18 0.10 0.24 -0.04 3.68 3.80 1de3A14 PRO 38 HD3 0.28 0.16 0.23 -0.04 3.65 4.28 1de3A14 LEU 39 H 0.06 0.13 0.08 -0.55 8.37 8.09 1de3A14 LEU 39 HA 0.09 0.09 0.48 -0.75 4.35 4.25 1de3A14 LEU 39 HB2 0.15 -0.06 0.17 -0.04 1.64 1.85 1de3A14 LEU 39 HB3 0.02 -0.05 0.12 -0.04 1.64 1.68 1de3A14 LEU 39 HG 0.18 0.18 0.01 -0.04 1.64 1.97 1de3A14 LEU 39 HD13 0.24 -0.02 0.02 -0.04 0.93 1.13 1de3A14 LEU 39 HD23 0.47 -0.02 -0.04 -0.04 0.89 1.26 1de3A14 SER 40 H 0.05 0.65 0.27 -0.55 8.46 8.89 1de3A14 SER 40 HA -0.07 0.23 0.34 -0.75 4.49 4.24 1de3A14 SER 40 HB2 0.00 -0.10 0.08 -0.04 3.95 3.89 1de3A14 SER 40 HB3 0.00 -0.04 -0.37 -0.04 3.93 3.49 1de3A14 ASP 41 H 0.10 0.38 -0.14 -0.55 8.40 8.20 1de3A14 ASP 41 HA 0.22 0.46 0.94 -0.75 4.63 5.51 1de3A14 ASP 41 HB2 0.28 -0.14 -0.13 -0.04 2.71 2.68 1de3A14 ASP 41 HB3 0.20 -0.10 0.31 -0.04 2.70 3.08 1de3A14 GLY 42 H 0.19 0.42 0.27 -0.55 8.43 8.76 1de3A14 GLY 42 HA2 0.10 0.02 0.51 -0.51 4.01 4.13 1de3A14 GLY 42 HA3 0.11 -0.04 0.35 -0.51 4.01 3.91 1de3A14 LYS 43 H 0.11 0.30 -0.07 -0.55 8.42 8.21 1de3A14 LYS 43 HA 0.05 0.06 0.37 -0.75 4.32 4.06 1de3A14 LYS 43 HB2 0.06 0.19 -0.31 -0.04 1.87 1.77 1de3A14 LYS 43 HB3 0.06 -0.03 -0.00 -0.04 1.79 1.78 1de3A14 LYS 43 HG2 0.03 -0.07 0.11 -0.04 1.46 1.49 1de3A14 LYS 43 HG3 0.03 0.06 0.16 -0.04 1.46 1.66 1de3A14 LYS 43 HD2 0.01 0.08 0.01 -0.04 1.69 1.75 1de3A14 LYS 43 HD3 0.01 -0.06 0.02 -0.04 1.68 1.61 1de3A14 LYS 43 HE2 0.01 0.04 0.04 -0.04 2.99 3.04 1de3A14 LYS 43 HE3 -0.01 -0.09 0.01 -0.04 2.99 2.86 1de3A14 THR 44 H 0.10 0.18 0.07 -0.55 8.28 8.08 1de3A14 THR 44 HA 0.11 0.13 0.79 -0.75 4.39 4.66 1de3A14 THR 44 HB 0.29 0.11 -0.23 -0.04 4.32 4.45 1de3A14 THR 44 HG23 0.36 -0.07 0.07 -0.04 1.22 1.53 1de3A14 GLY 45 H 0.06 0.14 0.14 -0.55 8.43 8.23 1de3A14 GLY 45 HA2 0.02 -0.00 0.25 -0.51 4.01 3.76 1de3A14 GLY 45 HA3 -0.00 0.06 -0.46 -0.51 4.01 3.10 1de3A14 SER 46 H 0.06 0.44 -0.46 -0.55 8.46 7.95 1de3A14 SER 46 HA 0.01 0.16 0.36 -0.75 4.49 4.26 1de3A14 SER 46 HB2 0.28 -0.01 0.14 -0.04 3.95 4.32 1de3A14 SER 46 HB3 0.11 0.06 0.06 -0.04 3.93 4.12 1de3A14 SER 47 H 0.03 0.24 -1.37 -0.55 8.46 6.81 1de3A14 SER 47 HA 0.03 0.01 0.27 -0.75 4.49 4.05 1de3A14 SER 47 HB2 -0.09 0.04 -0.22 -0.04 3.95 3.64 1de3A14 SER 47 HB3 -0.31 0.13 0.18 -0.04 3.93 3.89 1de3A14 TYR 48 H -0.24 0.37 -0.70 -0.55 8.29 7.17 1de3A14 TYR 48 HA 0.23 -0.08 -0.03 -0.75 4.56 3.93 1de3A14 TYR 48 HB2 0.31 -0.04 -0.03 -0.04 3.06 3.26 1de3A14 TYR 48 HB3 0.17 -0.02 0.04 -0.04 2.98 3.13 1de3A14 TYR 48 HD2 0.22 -0.08 0.03 -0.04 7.15 7.28 1de3A14 TYR 48 HE2 -0.07 -0.02 0.05 -0.04 6.85 6.76 1de3A14 PRO 49 HA 0.53 -0.07 0.44 -0.51 4.44 4.83 1de3A14 PRO 49 HB2 0.29 0.02 -0.02 -0.04 2.28 2.54 1de3A14 PRO 49 HB3 0.54 -0.10 0.02 -0.04 2.02 2.44 1de3A14 PRO 49 HG2 0.17 0.17 0.24 -0.04 2.03 2.57 1de3A14 PRO 49 HG3 0.08 -0.01 -0.05 -0.04 2.03 2.00 1de3A14 PRO 49 HD2 0.13 0.15 0.31 -0.04 3.68 4.23 1de3A14 PRO 49 HD3 -0.10 -0.03 0.24 -0.04 3.65 3.72 1de3A14 HIS 50 H 0.59 0.42 0.33 -0.55 8.41 9.21 1de3A14 HIS 50 HA 0.24 0.13 0.98 -0.75 4.63 5.22 1de3A14 HIS 50 HB2 0.20 -0.01 0.17 -0.04 3.26 3.59 1de3A14 HIS 50 HB3 0.34 -0.00 0.09 -0.04 3.20 3.58 1de3A14 HIS 50 HD2 0.16 0.23 0.02 -0.04 6.97 7.33 1de3A14 HIS 50 HE1 0.13 -0.03 -0.05 -0.04 7.75 7.77 1de3A14 TRP 51 H 0.20 0.18 0.13 -0.55 7.97 7.93 1de3A14 TRP 51 HA -0.25 0.07 0.71 -0.75 4.62 4.39 1de3A14 TRP 51 HB2 -0.58 -0.00 -0.04 -0.04 3.23 2.56 1de3A14 TRP 51 HB3 -0.34 0.04 0.05 -0.04 3.23 2.94 1de3A14 TRP 51 HD1 -1.02 0.05 -0.30 -0.04 7.22 5.91 1de3A14 TRP 51 HE1 -0.25 -0.02 -0.25 -0.04 10.20 9.65 1de3A14 TRP 51 HE3 -0.64 0.02 -0.09 -0.04 7.59 6.84 1de3A14 TRP 51 HZ2 -0.15 -0.11 -0.21 -0.04 7.44 6.93 1de3A14 TRP 51 HZ3 -0.46 0.07 -0.09 -0.04 7.13 6.61 1de3A14 TRP 51 HH2 -0.20 0.17 -0.65 -0.04 7.19 6.47 1de3A14 PHE 52 H -0.15 0.58 0.27 -0.55 8.34 8.49 1de3A14 PHE 52 HA -0.60 0.08 0.63 -0.75 4.62 3.97 1de3A14 PHE 52 HB2 -0.17 -0.01 -0.19 -0.04 3.15 2.74 1de3A14 PHE 52 HB3 -0.16 0.14 -0.05 -0.04 3.06 2.95 1de3A14 PHE 52 HD2 -0.06 0.05 -0.05 -0.04 7.28 7.18 1de3A14 PHE 52 HE2 -0.03 0.03 -0.02 -0.04 7.38 7.32 1de3A14 PHE 52 HZ -0.11 0.02 -0.01 -0.04 7.32 7.17 1de3A14 THR 53 H -1.46 0.38 -0.02 -0.55 8.28 6.62 1de3A14 THR 53 HA -1.63 0.04 0.28 -0.75 4.39 2.33 1de3A14 THR 53 HB -0.66 0.42 -0.06 -0.04 4.32 3.98 1de3A14 THR 53 HG23 -1.45 0.03 -0.00 -0.04 1.22 -0.24 1de3A14 ASN 54 H -1.46 0.05 -0.47 -0.55 8.53 6.10 1de3A14 ASN 54 HA -1.11 0.00 0.26 -0.75 4.76 3.16 1de3A14 ASN 54 HB2 -0.34 0.08 -0.06 -0.04 2.88 2.53 1de3A14 ASN 54 HB3 0.05 0.17 0.05 -0.04 2.79 3.02 1de3A14 ASN 54 HD21 0.26 -0.01 0.09 -0.04 7.03 7.34 1de3A14 ASN 54 HD22 0.04 0.05 0.13 -0.04 7.74 7.92 1de3A14 GLY 55 H -0.50 0.03 -0.60 -0.55 8.43 6.82 1de3A14 GLY 55 HA2 -0.26 -0.01 0.22 -0.51 4.01 3.45 1de3A14 GLY 55 HA3 -0.34 0.09 0.51 -0.51 4.01 3.77 1de3A14 TYR 56 H -0.28 0.41 -0.47 -0.55 8.29 7.41 1de3A14 TYR 56 HA -0.02 0.08 0.29 -0.75 4.56 4.16 1de3A14 TYR 56 HB2 0.05 0.16 0.10 -0.04 3.06 3.33 1de3A14 TYR 56 HB3 0.11 -0.35 0.12 -0.04 2.98 2.82 1de3A14 TYR 56 HD2 -0.03 0.10 -0.16 -0.04 7.15 7.01 1de3A14 TYR 56 HE2 0.03 0.08 0.06 -0.04 6.85 6.97 1de3A14 ASP 57 H 0.20 0.57 0.35 -0.55 8.40 8.97 1de3A14 ASP 57 HA 0.11 0.18 0.74 -0.75 4.63 4.91 1de3A14 ASP 57 HB2 0.10 0.09 0.11 -0.04 2.71 2.97 1de3A14 ASP 57 HB3 0.10 -0.01 -0.03 -0.04 2.70 2.72 1de3A14 GLY 58 H 0.34 -0.08 -0.02 -0.55 8.43 8.12 1de3A14 GLY 58 HA2 0.11 -0.02 0.21 -0.51 4.01 3.80 1de3A14 GLY 58 HA3 0.03 0.27 0.81 -0.51 4.01 4.60 1de3A14 ASP 59 H 0.11 -0.16 0.21 -0.55 8.40 8.01 1de3A14 ASP 59 HA -0.01 0.17 0.76 -0.75 4.63 4.80 1de3A14 ASP 59 HB2 0.04 0.02 -0.33 -0.04 2.71 2.40 1de3A14 ASP 59 HB3 0.05 -0.15 0.04 -0.04 2.70 2.60 1de3A14 GLY 60 H 0.10 -0.05 0.30 -0.55 8.43 8.24 1de3A14 GLY 60 HA2 -0.26 0.10 0.46 -0.51 4.01 3.79 1de3A14 GLY 60 HA3 0.01 0.16 0.54 -0.51 4.01 4.20 1de3A14 LYS 61 H 0.12 0.02 0.17 -0.55 8.42 8.17 1de3A14 LYS 61 HA 0.13 0.20 0.86 -0.75 4.32 4.75 1de3A14 LYS 61 HB2 0.06 0.13 0.05 -0.04 1.87 2.06 1de3A14 LYS 61 HB3 0.07 0.03 0.08 -0.04 1.79 1.93 1de3A14 LYS 61 HG2 0.07 -0.07 0.08 -0.04 1.46 1.50 1de3A14 LYS 61 HG3 0.08 -0.05 -0.02 -0.04 1.46 1.43 1de3A14 LYS 61 HD2 0.04 0.03 -0.06 -0.04 1.69 1.66 1de3A14 LYS 61 HD3 0.04 0.03 -0.01 -0.04 1.68 1.69 1de3A14 LYS 61 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.93 1de3A14 LYS 61 HE3 0.04 0.02 -0.04 -0.04 2.99 2.96 1de3A14 LEU 62 H 0.04 0.18 0.17 -0.55 8.37 8.21 1de3A14 LEU 62 HA -0.00 0.18 0.76 -0.75 4.35 4.54 1de3A14 LEU 62 HB2 -0.08 -0.02 0.06 -0.04 1.64 1.56 1de3A14 LEU 62 HB3 -0.13 0.06 -0.07 -0.04 1.64 1.46 1de3A14 LEU 62 HG -0.24 -0.07 -0.45 -0.04 1.64 0.84 1de3A14 LEU 62 HD13 -0.20 0.01 -0.02 -0.04 0.93 0.68 1de3A14 LEU 62 HD23 -0.52 -0.03 -0.26 -0.04 0.89 0.04 1de3A14 PRO 63 HA -0.01 0.07 0.43 -0.51 4.44 4.43 1de3A14 PRO 63 HB2 -0.02 -0.05 0.11 -0.04 2.28 2.28 1de3A14 PRO 63 HB3 -0.01 0.01 0.07 -0.04 2.02 2.06 1de3A14 PRO 63 HG2 -0.06 0.05 -0.18 -0.04 2.03 1.80 1de3A14 PRO 63 HG3 -0.04 0.06 -0.01 -0.04 2.03 2.00 1de3A14 PRO 63 HD2 -0.08 0.23 0.13 -0.04 3.68 3.92 1de3A14 PRO 63 HD3 -0.02 0.09 0.06 -0.04 3.65 3.75 1de3A14 LYS 64 H -0.02 0.13 0.07 -0.55 8.42 8.05 1de3A14 LYS 64 HA -0.02 0.05 0.63 -0.75 4.32 4.23 1de3A14 LYS 64 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 1de3A14 LYS 64 HB3 -0.02 0.01 0.15 -0.04 1.79 1.90 1de3A14 LYS 64 HG2 -0.02 0.03 -0.06 -0.04 1.46 1.37 1de3A14 LYS 64 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 1de3A14 LYS 64 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.62 1de3A14 LYS 64 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1de3A14 LYS 64 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 1de3A14 LYS 64 HE3 -0.02 0.01 -0.09 -0.04 2.99 2.85 1de3A14 GLY 65 H -0.03 0.13 0.15 -0.55 8.43 8.12 1de3A14 GLY 65 HA2 -0.04 0.01 0.33 -0.51 4.01 3.81 1de3A14 GLY 65 HA3 -0.04 0.05 0.37 -0.51 4.01 3.88 1de3A14 ARG 66 H -0.06 0.09 0.05 -0.55 8.46 7.99 1de3A14 ARG 66 HA -0.10 0.18 0.69 -0.75 4.34 4.35 1de3A14 ARG 66 HB2 -0.17 -0.04 -0.07 -0.04 1.90 1.58 1de3A14 ARG 66 HB3 -0.10 0.08 -0.22 -0.04 1.80 1.52 1de3A14 ARG 66 HG2 -0.10 -0.01 -0.27 -0.04 1.67 1.24 1de3A14 ARG 66 HG3 -0.15 0.00 -0.14 -0.04 1.67 1.35 1de3A14 ARG 66 HD2 -0.06 0.40 -0.15 -0.04 3.22 3.36 1de3A14 ARG 66 HD3 -0.06 -0.19 0.06 -0.04 3.22 2.99 1de3A14 THR 67 H -0.15 0.14 -0.12 -0.55 8.28 7.60 1de3A14 THR 67 HA -0.11 0.17 0.68 -0.75 4.39 4.38 1de3A14 THR 67 HB -0.08 0.08 -0.34 -0.04 4.32 3.94 1de3A14 THR 67 HG23 -0.08 -0.01 -0.03 -0.04 1.22 1.05 1de3A14 PRO 68 HA -0.24 0.21 0.66 -0.51 4.44 4.56 1de3A14 PRO 68 HB2 -0.19 0.01 0.04 -0.04 2.28 2.10 1de3A14 PRO 68 HB3 -0.52 0.20 0.20 -0.04 2.02 1.87 1de3A14 PRO 68 HG2 -0.14 -0.03 0.10 -0.04 2.03 1.91 1de3A14 PRO 68 HG3 -0.26 0.04 0.04 -0.04 2.03 1.80 1de3A14 PRO 68 HD2 -0.14 0.10 0.08 -0.04 3.68 3.68 1de3A14 PRO 68 HD3 -0.21 0.04 -0.10 -0.04 3.65 3.34 1de3A14 ILE 69 H -0.13 0.16 0.13 -0.55 8.25 7.86 1de3A14 ILE 69 HA -0.22 0.02 0.51 -0.75 4.18 3.73 1de3A14 ILE 69 HB -0.18 -0.03 0.11 -0.04 1.89 1.75 1de3A14 ILE 69 HG12 -0.15 0.01 0.02 -0.04 1.49 1.34 1de3A14 ILE 69 HG13 -0.07 0.06 0.06 -0.04 1.21 1.23 1de3A14 ILE 69 HG23 -0.87 -0.02 -0.22 -0.04 0.93 -0.23 1de3A14 ILE 69 HD13 -0.05 0.05 -0.09 -0.04 0.88 0.75 1de3A14 LYS 70 H -0.19 0.19 0.17 -0.55 8.42 8.04 1de3A14 LYS 70 HA -0.04 0.04 0.61 -0.75 4.32 4.19 1de3A14 LYS 70 HB2 -0.05 0.15 0.09 -0.04 1.87 2.02 1de3A14 LYS 70 HB3 -0.06 -0.00 0.17 -0.04 1.79 1.86 1de3A14 LYS 70 HG2 0.01 0.01 -0.06 -0.04 1.46 1.37 1de3A14 LYS 70 HG3 0.05 -0.22 -0.07 -0.04 1.46 1.18 1de3A14 LYS 70 HD2 0.04 0.04 -0.03 -0.04 1.69 1.70 1de3A14 LYS 70 HD3 0.00 0.06 -0.01 -0.04 1.68 1.69 1de3A14 LYS 70 HE2 0.05 -0.10 -0.10 -0.04 2.99 2.80 1de3A14 LYS 70 HE3 0.04 0.04 -0.05 -0.04 2.99 2.98 1de3A14 PHE 71 H 0.16 0.27 0.09 -0.55 8.34 8.30 1de3A14 PHE 71 HA 0.06 0.17 0.54 -0.75 4.62 4.64 1de3A14 PHE 71 HB2 0.04 -0.15 0.06 -0.04 3.15 3.06 1de3A14 PHE 71 HB3 0.05 0.08 -0.02 -0.04 3.06 3.13 1de3A14 PHE 71 HD2 0.02 -0.02 -0.10 -0.04 7.28 7.14 1de3A14 PHE 71 HE2 -0.01 0.03 -0.11 -0.04 7.38 7.25 1de3A14 PHE 71 HZ 0.06 -0.01 -0.08 -0.04 7.32 7.26 1de3A14 GLY 72 H 0.18 0.02 -0.07 -0.55 8.43 8.02 1de3A14 GLY 72 HA2 0.08 0.03 0.15 -0.51 4.01 3.77 1de3A14 GLY 72 HA3 0.10 0.24 0.71 -0.51 4.01 4.55 1de3A14 LYS 73 H 0.18 0.07 0.01 -0.55 8.42 8.12 1de3A14 LYS 73 HA 0.08 0.22 0.89 -0.75 4.32 4.75 1de3A14 LYS 73 HB2 0.07 -0.05 0.14 -0.04 1.87 1.99 1de3A14 LYS 73 HB3 0.05 -0.07 0.07 -0.04 1.79 1.80 1de3A14 LYS 73 HG2 0.10 0.08 -0.43 -0.04 1.46 1.17 1de3A14 LYS 73 HG3 0.06 0.09 -0.08 -0.04 1.46 1.49 1de3A14 LYS 73 HD2 0.05 -0.06 0.01 -0.04 1.69 1.64 1de3A14 LYS 73 HD3 0.06 0.05 0.01 -0.04 1.68 1.76 1de3A14 LYS 73 HE2 0.09 0.04 -0.04 -0.04 2.99 3.04 1de3A14 LYS 73 HE3 0.07 0.04 -0.03 -0.04 2.99 3.03 1de3A14 SER 74 H 0.07 0.28 0.05 -0.55 8.46 8.31 1de3A14 SER 74 HA 0.09 0.11 0.34 -0.75 4.49 4.28 1de3A14 SER 74 HB2 0.05 -0.02 0.10 -0.04 3.95 4.05 1de3A14 SER 74 HB3 0.05 0.08 -0.04 -0.04 3.93 3.98 1de3A14 ASP 75 H 0.06 -0.01 -0.49 -0.55 8.40 7.41 1de3A14 ASP 75 HA 0.05 0.14 0.41 -0.75 4.63 4.48 1de3A14 ASP 75 HB2 0.03 -0.07 0.07 -0.04 2.71 2.69 1de3A14 ASP 75 HB3 0.03 0.05 -0.01 -0.04 2.70 2.74 1de3A14 CYS 76 H 0.05 0.08 -0.01 -0.55 8.50 8.07 1de3A14 CYS 76 HA 0.03 0.08 0.40 -0.75 4.58 4.33 1de3A14 CYS 76 HB2 0.08 -0.06 0.14 -0.04 2.97 3.10 1de3A14 CYS 76 HB3 -0.27 0.04 0.09 -0.04 2.97 2.78 1de3A14 ASP 77 H 0.15 0.23 -0.40 -0.55 8.40 7.83 1de3A14 ASP 77 HA 0.26 0.11 0.54 -0.75 4.63 4.79 1de3A14 ASP 77 HB2 0.16 -0.16 -0.04 -0.04 2.71 2.63 1de3A14 ASP 77 HB3 0.12 -0.02 -0.04 -0.04 2.70 2.72 1de3A14 ARG 78 H 0.11 0.18 -0.47 -0.55 8.46 7.73 1de3A14 ARG 78 HA 0.08 -0.03 0.50 -0.75 4.34 4.14 1de3A14 ARG 78 HB2 0.08 -0.07 0.10 -0.04 1.90 1.97 1de3A14 ARG 78 HB3 0.07 -0.04 0.25 -0.04 1.80 2.05 1de3A14 ARG 78 HG2 0.08 0.08 -0.02 -0.04 1.67 1.77 1de3A14 ARG 78 HG3 0.08 0.03 -0.56 -0.04 1.67 1.18 1de3A14 ARG 78 HD2 0.16 0.05 0.03 -0.04 3.22 3.42 1de3A14 ARG 78 HD3 0.18 -0.03 0.02 -0.04 3.22 3.35 1de3A14 PRO 79 HA -0.32 0.10 0.56 -0.51 4.44 4.26 1de3A14 PRO 79 HB2 -0.02 0.19 0.19 -0.04 2.28 2.61 1de3A14 PRO 79 HB3 0.00 -0.03 0.21 -0.04 2.02 2.16 1de3A14 PRO 79 HG2 0.08 0.01 0.18 -0.04 2.03 2.25 1de3A14 PRO 79 HG3 0.04 -0.02 0.12 -0.04 2.03 2.13 1de3A14 PRO 79 HD2 0.06 0.04 0.23 -0.04 3.68 3.97 1de3A14 PRO 79 HD3 0.05 0.11 0.22 -0.04 3.65 4.00 1de3A14 PRO 80 HA -0.12 0.14 0.42 -0.51 4.44 4.36 1de3A14 PRO 80 HB2 0.29 -0.09 -0.14 -0.04 2.28 2.31 1de3A14 PRO 80 HB3 0.04 0.06 0.09 -0.04 2.02 2.17 1de3A14 PRO 80 HG2 -0.15 -0.23 0.01 -0.04 2.03 1.62 1de3A14 PRO 80 HG3 -0.47 0.17 0.06 -0.04 2.03 1.75 1de3A14 PRO 80 HD2 -0.99 -0.09 0.21 -0.04 3.68 2.77 1de3A14 PRO 80 HD3 -1.01 0.54 0.30 -0.04 3.65 3.45 1de3A14 LYS 81 H -0.44 0.10 -0.19 -0.55 8.42 7.33 1de3A14 LYS 81 HA -0.11 0.26 0.64 -0.75 4.32 4.36 1de3A14 LYS 81 HB2 -0.37 0.10 -0.02 -0.04 1.87 1.54 1de3A14 LYS 81 HB3 -0.24 -0.08 0.19 -0.04 1.79 1.63 1de3A14 LYS 81 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.39 1de3A14 LYS 81 HG3 -0.05 0.08 -0.02 -0.04 1.46 1.42 1de3A14 LYS 81 HD2 0.03 0.11 -0.07 -0.04 1.69 1.71 1de3A14 LYS 81 HD3 0.20 -0.01 -0.02 -0.04 1.68 1.82 1de3A14 LYS 81 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1de3A14 LYS 81 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 1de3A14 HIS 82 H -0.17 0.32 -0.21 -0.55 8.41 7.81 1de3A14 HIS 82 HA -0.21 -0.10 0.75 -0.75 4.63 4.33 1de3A14 HIS 82 HB2 -2.42 -0.06 -0.11 -0.04 3.26 0.64 1de3A14 HIS 82 HB3 -1.30 0.04 0.06 -0.04 3.20 1.96 1de3A14 HIS 82 HD2 -1.38 -0.07 -0.15 -0.04 6.97 5.33 1de3A14 HIS 82 HE1 -0.20 0.22 -0.32 -0.04 7.75 7.40 1de3A14 SER 83 H -0.48 -0.07 0.05 -0.55 8.46 7.42 1de3A14 SER 83 HA -0.22 0.23 0.40 -0.75 4.49 4.15 1de3A14 SER 83 HB2 -0.18 0.07 0.03 -0.04 3.95 3.84 1de3A14 SER 83 HB3 -0.26 -0.15 0.14 -0.04 3.93 3.61 1de3A14 LYS 84 H -0.18 0.09 0.11 -0.55 8.42 7.89 1de3A14 LYS 84 HA -0.09 0.19 0.61 -0.75 4.32 4.29 1de3A14 LYS 84 HB2 -0.08 -0.09 0.16 -0.04 1.87 1.82 1de3A14 LYS 84 HB3 -0.04 0.08 -0.01 -0.04 1.79 1.78 1de3A14 LYS 84 HG2 -0.03 0.01 0.03 -0.04 1.46 1.43 1de3A14 LYS 84 HG3 -0.04 0.07 0.05 -0.04 1.46 1.50 1de3A14 LYS 84 HD2 -0.08 -0.12 0.06 -0.04 1.69 1.51 1de3A14 LYS 84 HD3 -0.04 0.02 0.01 -0.04 1.68 1.63 1de3A14 LYS 84 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.91 1de3A14 LYS 84 HE3 -0.06 0.09 -0.16 -0.04 2.99 2.81 1de3A14 ASP 85 H -0.18 -0.06 0.00 -0.55 8.40 7.61 1de3A14 ASP 85 HA 0.07 0.21 0.67 -0.75 4.63 4.82 1de3A14 ASP 85 HB2 -0.02 -0.14 0.04 -0.04 2.71 2.54 1de3A14 ASP 85 HB3 0.03 0.33 0.15 -0.04 2.70 3.16 1de3A14 GLY 86 H -0.63 -0.11 -0.30 -0.55 8.43 6.85 1de3A14 GLY 86 HA2 -0.19 -0.27 0.33 -0.51 4.01 3.38 1de3A14 GLY 86 HA3 -0.02 0.15 0.43 -0.51 4.01 4.06 1de3A14 ASN 87 H -0.10 -0.03 -0.13 -0.55 8.53 7.72 1de3A14 ASN 87 HA -0.05 0.26 0.93 -0.75 4.76 5.14 1de3A14 ASN 87 HB2 -0.08 0.03 0.20 -0.04 2.88 2.99 1de3A14 ASN 87 HB3 -0.05 0.21 -0.06 -0.04 2.79 2.85 1de3A14 ASN 87 HD21 -0.07 -0.08 0.19 -0.04 7.03 7.03 1de3A14 ASN 87 HD22 -0.07 0.08 0.04 -0.04 7.74 7.75 1de3A14 GLY 88 H -0.17 -0.05 0.14 -0.55 8.43 7.81 1de3A14 GLY 88 HA2 -0.82 0.10 0.63 -0.51 4.01 3.41 1de3A14 GLY 88 HA3 -0.39 0.29 -0.03 -0.51 4.01 3.36 1de3A14 LYS 89 H -0.05 0.14 0.16 -0.55 8.42 8.11 1de3A14 LYS 89 HA 0.03 0.11 0.33 -0.75 4.32 4.03 1de3A14 LYS 89 HB2 -0.01 0.04 0.18 -0.04 1.87 2.03 1de3A14 LYS 89 HB3 -0.03 -0.11 0.15 -0.04 1.79 1.76 1de3A14 LYS 89 HG2 -0.01 -0.00 0.02 -0.04 1.46 1.42 1de3A14 LYS 89 HG3 -0.00 0.05 -0.13 -0.04 1.46 1.34 1de3A14 LYS 89 HD2 0.01 0.04 0.13 -0.04 1.69 1.82 1de3A14 LYS 89 HD3 0.00 0.00 0.06 -0.04 1.68 1.70 1de3A14 LYS 89 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1de3A14 LYS 89 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 1de3A14 THR 90 H -0.02 -0.17 -0.30 -0.55 8.28 7.24 1de3A14 THR 90 HA 0.05 0.21 0.62 -0.75 4.39 4.52 1de3A14 THR 90 HB 0.01 0.02 0.15 -0.04 4.32 4.47 1de3A14 THR 90 HG23 0.00 0.02 -0.10 -0.04 1.22 1.10 1de3A14 ASP 91 H 0.03 0.41 -0.10 -0.55 8.40 8.19 1de3A14 ASP 91 HA -0.13 0.30 0.64 -0.75 4.63 4.68 1de3A14 ASP 91 HB2 -0.39 -0.02 0.05 -0.04 2.71 2.30 1de3A14 ASP 91 HB3 -0.34 -0.25 -0.05 -0.04 2.70 2.02 1de3A14 HIS 92 H -0.34 0.08 0.12 -0.55 8.41 7.72 1de3A14 HIS 92 HA 0.11 0.18 0.32 -0.75 4.63 4.49 1de3A14 HIS 92 HB2 -0.02 0.01 0.29 -0.04 3.26 3.50 1de3A14 HIS 92 HB3 -0.01 0.17 0.07 -0.04 3.20 3.38 1de3A14 HIS 92 HD2 -0.02 0.12 -0.21 -0.04 6.97 6.82 1de3A14 HIS 92 HE1 -0.01 0.15 0.05 -0.04 7.75 7.90 1de3A14 TYR 93 H -0.53 0.07 -0.01 -0.55 8.29 7.27 1de3A14 TYR 93 HA -0.03 0.23 0.61 -0.75 4.56 4.61 1de3A14 TYR 93 HB2 0.32 0.07 -0.11 -0.04 3.06 3.30 1de3A14 TYR 93 HB3 -0.08 -0.13 -0.31 -0.04 2.98 2.41 1de3A14 TYR 93 HD2 -0.06 0.07 -0.81 -0.04 7.15 6.31 1de3A14 TYR 93 HE2 -0.13 -0.09 -0.13 -0.04 6.85 6.45 1de3A14 LEU 94 H 0.36 0.20 0.02 -0.55 8.37 8.41 1de3A14 LEU 94 HA 0.15 0.16 0.76 -0.75 4.35 4.67 1de3A14 LEU 94 HB2 0.21 0.08 0.17 -0.04 1.64 2.05 1de3A14 LEU 94 HB3 0.25 -0.03 0.05 -0.04 1.64 1.87 1de3A14 LEU 94 HG 0.11 0.05 -0.02 -0.04 1.64 1.73 1de3A14 LEU 94 HD13 0.18 -0.02 0.05 -0.04 0.93 1.10 1de3A14 LEU 94 HD23 -0.07 -0.00 -0.30 -0.04 0.89 0.48 1de3A14 LEU 95 H 0.05 0.52 0.24 -0.55 8.37 8.64 1de3A14 LEU 95 HA 0.16 -0.12 1.06 -0.75 4.35 4.70 1de3A14 LEU 95 HB2 0.22 0.16 -0.12 -0.04 1.64 1.86 1de3A14 LEU 95 HB3 0.48 -0.10 -0.14 -0.04 1.64 1.84 1de3A14 LEU 95 HG -0.52 0.14 0.02 -0.04 1.64 1.24 1de3A14 LEU 95 HD13 -0.10 0.00 -0.43 -0.04 0.93 0.36 1de3A14 LEU 95 HD23 0.12 0.01 -0.15 -0.04 0.89 0.83 1de3A14 GLU 96 H 0.12 0.86 0.33 -0.55 8.60 9.36 1de3A14 GLU 96 HA -0.04 0.33 1.01 -0.75 4.29 4.84 1de3A14 GLU 96 HB2 -0.23 -0.04 -0.10 -0.04 2.09 1.68 1de3A14 GLU 96 HB3 0.25 -0.02 -0.07 -0.04 1.99 2.11 1de3A14 GLU 96 HG2 0.08 -0.04 -0.32 -0.04 2.34 2.01 1de3A14 GLU 96 HG3 -0.13 0.03 -0.07 -0.04 2.34 2.14 1de3A14 PHE 97 H 0.13 0.52 0.27 -0.55 8.34 8.71 1de3A14 PHE 97 HA 0.01 0.13 0.88 -0.75 4.62 4.89 1de3A14 PHE 97 HB2 0.19 0.07 -0.23 -0.04 3.15 3.15 1de3A14 PHE 97 HB3 0.21 -0.06 0.01 -0.04 3.06 3.18 1de3A14 PHE 97 HD2 0.04 -0.09 -0.20 -0.04 7.28 6.99 1de3A14 PHE 97 HE2 -0.19 -0.04 -0.12 -0.04 7.38 6.98 1de3A14 PHE 97 HZ 0.31 -0.03 -0.04 -0.04 7.32 7.51 1de3A14 PRO 98 HA -0.35 0.15 0.54 -0.51 4.44 4.28 1de3A14 PRO 98 HB2 -0.26 -0.02 0.17 -0.04 2.28 2.13 1de3A14 PRO 98 HB3 -0.59 0.06 0.17 -0.04 2.02 1.62 1de3A14 PRO 98 HG2 -0.54 0.01 0.15 -0.04 2.03 1.60 1de3A14 PRO 98 HG3 -1.17 0.08 0.12 -0.04 2.03 1.01 1de3A14 PRO 98 HD2 -1.12 0.11 0.20 -0.04 3.68 2.83 1de3A14 PRO 98 HD3 -1.12 0.14 0.16 -0.04 3.65 2.79 1de3A14 THR 99 H -0.10 0.22 0.50 -0.55 8.28 8.36 1de3A14 THR 99 HA 0.35 0.10 0.81 -0.75 4.39 4.89 1de3A14 THR 99 HB 0.23 0.01 0.12 -0.04 4.32 4.63 1de3A14 THR 99 HG23 -0.07 -0.03 -0.21 -0.04 1.22 0.87 1de3A14 PHE 100 H 0.43 0.19 0.14 -0.55 8.34 8.55 1de3A14 PHE 100 HA 0.06 0.24 0.82 -0.75 4.62 4.99 1de3A14 PHE 100 HB2 -0.39 0.18 0.14 -0.04 3.15 3.03 1de3A14 PHE 100 HB3 -0.49 -0.14 0.02 -0.04 3.06 2.41 1de3A14 PHE 100 HD2 -0.01 0.01 -0.12 -0.04 7.28 7.12 1de3A14 PHE 100 HE2 -0.13 0.05 -0.04 -0.04 7.38 7.21 1de3A14 PHE 100 HZ -0.65 0.14 -0.06 -0.04 7.32 6.71 1de3A14 PRO 101 HA -0.59 0.05 0.47 -0.51 4.44 3.86 1de3A14 PRO 101 HB2 -0.36 0.10 0.12 -0.04 2.28 2.09 1de3A14 PRO 101 HB3 -1.33 0.08 0.07 -0.04 2.02 0.81 1de3A14 PRO 101 HG2 -0.15 -0.05 0.17 -0.04 2.03 1.96 1de3A14 PRO 101 HG3 -0.28 0.07 0.11 -0.04 2.03 1.89 1de3A14 PRO 101 HD2 -0.06 0.08 0.23 -0.04 3.68 3.90 1de3A14 PRO 101 HD3 -0.22 0.24 0.22 -0.04 3.65 3.85 1de3A14 ASP 102 H -0.04 0.15 0.04 -0.55 8.40 8.00 1de3A14 ASP 102 HA 0.02 0.07 0.30 -0.75 4.63 4.27 1de3A14 ASP 102 HB2 0.19 -0.05 0.04 -0.04 2.71 2.85 1de3A14 ASP 102 HB3 0.27 0.02 -0.17 -0.04 2.70 2.77 1de3A14 GLY 103 H -0.04 0.12 -0.87 -0.55 8.43 7.09 1de3A14 GLY 103 HA2 0.02 0.07 0.21 -0.51 4.01 3.79 1de3A14 GLY 103 HA3 0.01 0.12 0.48 -0.51 4.01 4.11 1de3A14 HIS 104 H -0.09 -0.04 -0.16 -0.55 8.41 7.58 1de3A14 HIS 104 HA -0.01 0.19 0.64 -0.75 4.63 4.70 1de3A14 HIS 104 HB2 -0.03 0.03 -0.12 -0.04 3.26 3.10 1de3A14 HIS 104 HB3 -0.00 0.04 -0.10 -0.04 3.20 3.09 1de3A14 HIS 104 HD2 -0.23 0.01 -0.55 -0.04 6.97 6.16 1de3A14 HIS 104 HE1 0.19 0.02 -0.02 -0.04 7.75 7.89 1de3A14 ASP 105 H 0.11 0.18 -0.04 -0.55 8.40 8.10 1de3A14 ASP 105 HA 0.23 0.15 0.67 -0.75 4.63 4.91 1de3A14 ASP 105 HB2 0.21 0.09 0.10 -0.04 2.71 3.07 1de3A14 ASP 105 HB3 0.02 0.05 0.00 -0.04 2.70 2.73 1de3A14 TYR 106 H 0.10 0.28 0.02 -0.55 8.29 8.14 1de3A14 TYR 106 HA -0.14 -0.04 0.43 -0.75 4.56 4.06 1de3A14 TYR 106 HB2 -1.38 0.01 0.07 -0.04 3.06 1.72 1de3A14 TYR 106 HB3 -0.05 0.07 0.09 -0.04 2.98 3.05 1de3A14 TYR 106 HD2 0.02 -0.02 -0.02 -0.04 7.15 7.09 1de3A14 TYR 106 HE2 0.27 -0.06 -0.04 -0.04 6.85 6.98 1de3A14 LYS 107 H -0.10 0.11 0.14 -0.55 8.42 8.02 1de3A14 LYS 107 HA -0.41 0.14 0.51 -0.75 4.32 3.80 1de3A14 LYS 107 HB2 -0.20 -0.03 0.17 -0.04 1.87 1.76 1de3A14 LYS 107 HB3 -0.15 0.06 0.15 -0.04 1.79 1.81 1de3A14 LYS 107 HG2 -0.07 -0.00 0.15 -0.04 1.46 1.49 1de3A14 LYS 107 HG3 -0.03 0.06 0.12 -0.04 1.46 1.56 1de3A14 LYS 107 HD2 -0.04 0.02 0.09 -0.04 1.69 1.72 1de3A14 LYS 107 HD3 0.10 -0.01 0.07 -0.04 1.68 1.79 1de3A14 LYS 107 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1de3A14 LYS 107 HE3 0.02 0.03 0.01 -0.04 2.99 3.00 1de3A14 PHE 108 H -0.57 0.90 0.11 -0.55 8.34 8.23 1de3A14 PHE 108 HA -0.39 0.10 0.28 -0.75 4.62 3.86 1de3A14 PHE 108 HB2 0.34 0.02 -0.02 -0.04 3.15 3.45 1de3A14 PHE 108 HB3 0.11 0.02 -0.03 -0.04 3.06 3.12 1de3A14 PHE 108 HD2 0.30 0.12 -0.14 -0.04 7.28 7.52 1de3A14 PHE 108 HE2 0.11 -0.02 -0.08 -0.04 7.38 7.35 1de3A14 PHE 108 HZ 0.06 0.18 -0.06 -0.04 7.32 7.45 1de3A14 ASP 109 H -0.63 0.05 -0.60 -0.55 8.40 6.67 1de3A14 ASP 109 HA -0.05 -0.03 0.86 -0.75 4.63 4.66 1de3A14 ASP 109 HB2 -0.12 -0.00 0.15 -0.04 2.71 2.70 1de3A14 ASP 109 HB3 -0.38 0.10 0.06 -0.04 2.70 2.43 1de3A14 SER 110 H -0.20 0.50 -0.23 -0.55 8.46 7.99 1de3A14 SER 110 HA -0.05 0.05 0.57 -0.75 4.49 4.30 1de3A14 SER 110 HB2 -0.12 -0.11 0.15 -0.04 3.95 3.83 1de3A14 SER 110 HB3 -0.02 0.14 0.21 -0.04 3.93 4.21 1de3A14 LYS 111 H -0.01 0.22 0.12 -0.55 8.42 8.20 1de3A14 LYS 111 HA 0.01 0.22 0.25 -0.75 4.32 4.04 1de3A14 LYS 111 HB2 0.00 -0.03 0.16 -0.04 1.87 1.97 1de3A14 LYS 111 HB3 0.00 -0.09 0.13 -0.04 1.79 1.79 1de3A14 LYS 111 HG2 0.01 -0.09 -0.06 -0.04 1.46 1.28 1de3A14 LYS 111 HG3 0.01 0.22 0.10 -0.04 1.46 1.75 1de3A14 LYS 111 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 1de3A14 LYS 111 HD3 0.01 -0.09 -0.00 -0.04 1.68 1.56 1de3A14 LYS 111 HE2 0.00 0.01 0.08 -0.04 2.99 3.05 1de3A14 LYS 111 HE3 0.02 0.17 0.05 -0.04 2.99 3.19 1de3A14 LYS 112 H 0.00 0.12 -0.02 -0.55 8.42 7.98 1de3A14 LYS 112 HA 0.02 0.05 0.62 -0.75 4.32 4.26 1de3A14 LYS 112 HB2 0.01 -0.02 0.04 -0.04 1.87 1.87 1de3A14 LYS 112 HB3 0.01 0.07 -0.19 -0.04 1.79 1.65 1de3A14 LYS 112 HG2 0.01 0.01 -0.02 -0.04 1.46 1.41 1de3A14 LYS 112 HG3 0.01 -0.05 0.10 -0.04 1.46 1.48 1de3A14 LYS 112 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.65 1de3A14 LYS 112 HD3 0.01 0.02 -0.10 -0.04 1.68 1.56 1de3A14 LYS 112 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1de3A14 LYS 112 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1de3A14 PRO 113 HA 0.03 0.09 0.30 -0.51 4.44 4.35 1de3A14 PRO 113 HB2 0.04 0.00 -0.00 -0.04 2.28 2.28 1de3A14 PRO 113 HB3 0.02 0.02 0.08 -0.04 2.02 2.09 1de3A14 PRO 113 HG2 0.02 0.02 -0.04 -0.04 2.03 1.99 1de3A14 PRO 113 HG3 0.02 0.01 0.03 -0.04 2.03 2.05 1de3A14 PRO 113 HD2 0.01 0.10 0.42 -0.04 3.68 4.17 1de3A14 PRO 113 HD3 0.01 0.07 -0.02 -0.04 3.65 3.66 1de3A14 LYS 114 H 0.06 0.16 -0.03 -0.55 8.42 8.05 1de3A14 LYS 114 HA 0.15 0.06 0.60 -0.75 4.32 4.38 1de3A14 LYS 114 HB2 0.08 0.45 -0.19 -0.04 1.87 2.16 1de3A14 LYS 114 HB3 0.08 -0.13 0.08 -0.04 1.79 1.79 1de3A14 LYS 114 HG2 0.31 0.12 -0.11 -0.04 1.46 1.73 1de3A14 LYS 114 HG3 0.21 0.03 0.08 -0.04 1.46 1.74 1de3A14 LYS 114 HD2 0.05 0.02 0.05 -0.04 1.69 1.77 1de3A14 LYS 114 HD3 0.10 -0.11 -0.05 -0.04 1.68 1.57 1de3A14 LYS 114 HE2 0.38 -0.03 0.04 -0.04 2.99 3.35 1de3A14 LYS 114 HE3 0.05 -0.01 0.05 -0.04 2.99 3.04 1de3A14 GLU 115 H 0.25 0.11 0.07 -0.55 8.60 8.49 1de3A14 GLU 115 HA 0.08 -0.00 0.64 -0.75 4.29 4.26 1de3A14 GLU 115 HB2 0.12 -0.06 0.10 -0.04 2.09 2.22 1de3A14 GLU 115 HB3 0.15 0.01 0.02 -0.04 1.99 2.13 1de3A14 GLU 115 HG2 0.05 0.27 -0.05 -0.04 2.34 2.57 1de3A14 GLU 115 HG3 0.06 -0.07 0.09 -0.04 2.34 2.38 1de3A14 ASN 116 H 0.04 -0.00 0.17 -0.55 8.53 8.19 1de3A14 ASN 116 HA 0.03 0.08 0.34 -0.75 4.76 4.47 1de3A14 ASN 116 HB2 0.01 -0.09 0.19 -0.04 2.88 2.95 1de3A14 ASN 116 HB3 -0.02 0.03 0.08 -0.04 2.79 2.85 1de3A14 ASN 116 HD21 -0.05 0.09 -0.05 -0.04 7.03 6.98 1de3A14 ASN 116 HD22 -0.04 -0.05 -0.02 -0.04 7.74 7.59 1de3A14 PRO 117 HA -0.22 0.09 0.51 -0.51 4.44 4.32 1de3A14 PRO 117 HB2 -0.23 -0.01 0.18 -0.04 2.28 2.17 1de3A14 PRO 117 HB3 0.06 0.05 0.16 -0.04 2.02 2.24 1de3A14 PRO 117 HG2 -0.05 0.04 -0.05 -0.04 2.03 1.92 1de3A14 PRO 117 HG3 0.14 0.04 0.07 -0.04 2.03 2.24 1de3A14 PRO 117 HD2 0.01 0.02 0.18 -0.04 3.68 3.84 1de3A14 PRO 117 HD3 0.11 0.19 0.17 -0.04 3.65 4.07 1de3A14 GLY 118 H -0.34 0.14 0.16 -0.55 8.43 7.84 1de3A14 GLY 118 HA2 -0.30 0.15 0.71 -0.51 4.01 4.07 1de3A14 GLY 118 HA3 -0.52 0.06 0.25 -0.51 4.01 3.30 1de3A14 PRO 119 HA 0.01 0.11 0.71 -0.51 4.44 4.75 1de3A14 PRO 119 HB2 0.03 -0.13 0.13 -0.04 2.28 2.26 1de3A14 PRO 119 HB3 -0.01 0.39 0.38 -0.04 2.02 2.73 1de3A14 PRO 119 HG2 0.00 -0.13 0.20 -0.04 2.03 2.06 1de3A14 PRO 119 HG3 -0.01 0.09 0.17 -0.04 2.03 2.24 1de3A14 PRO 119 HD2 -0.11 0.08 0.27 -0.04 3.68 3.88 1de3A14 PRO 119 HD3 -0.11 0.17 0.18 -0.04 3.65 3.86 1de3A14 ALA 120 H -0.12 0.07 0.09 -0.55 8.40 7.90 1de3A14 ALA 120 HA -0.24 0.17 0.48 -0.75 4.34 3.99 1de3A14 ALA 120 HB3 -0.79 -0.01 -0.01 -0.04 1.41 0.56 1de3A14 ARG 121 H -0.24 0.83 0.42 -0.55 8.46 8.92 1de3A14 ARG 121 HA -0.16 -0.10 1.00 -0.75 4.34 4.33 1de3A14 ARG 121 HB2 -0.24 -0.00 0.10 -0.04 1.90 1.72 1de3A14 ARG 121 HB3 -0.16 0.00 -0.06 -0.04 1.80 1.53 1de3A14 ARG 121 HG2 -0.23 0.05 -0.38 -0.04 1.67 1.07 1de3A14 ARG 121 HG3 -0.14 0.22 -0.16 -0.04 1.67 1.55 1de3A14 ARG 121 HD2 -0.19 -0.05 -0.18 -0.04 3.22 2.76 1de3A14 ARG 121 HD3 -0.35 -0.14 -0.49 -0.04 3.22 2.20 1de3A14 VAL 122 H 0.05 0.56 0.40 -0.55 8.24 8.70 1de3A14 VAL 122 HA -0.07 0.10 0.77 -0.75 4.13 4.18 1de3A14 VAL 122 HB 0.12 -0.12 0.13 -0.04 2.12 2.21 1de3A14 VAL 122 HG13 0.42 0.07 0.03 -0.04 0.97 1.45 1de3A14 VAL 122 HG23 0.25 0.03 -0.10 -0.04 0.95 1.09 1de3A14 ILE 123 H -0.16 0.59 0.46 -0.55 8.25 8.59 1de3A14 ILE 123 HA -0.13 0.36 0.99 -0.75 4.18 4.64 1de3A14 ILE 123 HB -0.30 -0.15 0.08 -0.04 1.89 1.48 1de3A14 ILE 123 HG12 -0.20 0.02 -0.21 -0.04 1.49 1.05 1de3A14 ILE 123 HG13 -0.05 -0.05 -0.12 -0.04 1.21 0.95 1de3A14 ILE 123 HG23 -0.03 0.02 -0.11 -0.04 0.93 0.77 1de3A14 ILE 123 HD13 -0.49 0.08 -0.14 -0.04 0.88 0.28 1de3A14 TYR 124 H -0.31 0.56 0.23 -0.55 8.29 8.22 1de3A14 TYR 124 HA -0.13 0.14 0.54 -0.75 4.56 4.36 1de3A14 TYR 124 HB2 0.05 -0.06 -0.42 -0.04 3.06 2.59 1de3A14 TYR 124 HB3 0.01 -0.01 -0.31 -0.04 2.98 2.62 1de3A14 TYR 124 HD2 0.06 -0.01 -0.36 -0.04 7.15 6.80 1de3A14 TYR 124 HE2 0.09 0.01 -0.14 -0.04 6.85 6.76 1de3A14 THR 125 H 0.07 0.18 -0.02 -0.55 8.28 7.96 1de3A14 THR 125 HA 0.09 0.35 0.60 -0.75 4.39 4.68 1de3A14 THR 125 HB 0.08 0.12 0.03 -0.04 4.32 4.51 1de3A14 THR 125 HG23 0.02 0.03 -0.13 -0.04 1.22 1.11 1de3A14 TYR 126 H 0.10 0.36 0.04 -0.55 8.29 8.24 1de3A14 TYR 126 HA 0.05 0.03 0.36 -0.75 4.56 4.25 1de3A14 TYR 126 HB2 0.01 0.18 -0.21 -0.04 3.06 3.00 1de3A14 TYR 126 HB3 -0.14 -0.04 -0.22 -0.04 2.98 2.54 1de3A14 TYR 126 HD2 -0.09 -0.07 -0.26 -0.04 7.15 6.69 1de3A14 TYR 126 HE2 -0.05 0.16 0.04 -0.04 6.85 6.95 1de3A14 PRO 127 HA -0.66 0.12 0.27 -0.51 4.44 3.66 1de3A14 PRO 127 HB2 -0.28 0.05 0.07 -0.04 2.28 2.07 1de3A14 PRO 127 HB3 -0.83 0.06 0.10 -0.04 2.02 1.32 1de3A14 PRO 127 HG2 -0.27 -0.00 0.06 -0.04 2.03 1.78 1de3A14 PRO 127 HG3 -0.34 0.07 0.07 -0.04 2.03 1.78 1de3A14 PRO 127 HD2 -0.30 0.10 0.53 -0.04 3.68 3.96 1de3A14 PRO 127 HD3 -0.80 0.23 -0.01 -0.04 3.65 3.03 1de3A14 ASN 128 H -0.16 0.21 -0.44 -0.55 8.53 7.60 1de3A14 ASN 128 HA -0.05 0.08 0.17 -0.75 4.76 4.21 1de3A14 ASN 128 HB2 -0.03 0.08 -0.08 -0.04 2.88 2.81 1de3A14 ASN 128 HB3 0.02 -0.18 -0.16 -0.04 2.79 2.43 1de3A14 ASN 128 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.96 1de3A14 ASN 128 HD22 -0.02 0.05 -0.03 -0.04 7.74 7.71 1de3A14 LYS 129 H 0.09 0.06 -0.85 -0.55 8.42 7.17 1de3A14 LYS 129 HA 0.35 0.31 0.02 -0.75 4.32 4.24 1de3A14 LYS 129 HB2 0.05 0.15 -0.16 -0.04 1.87 1.87 1de3A14 LYS 129 HB3 0.11 -0.08 0.12 -0.04 1.79 1.89 1de3A14 LYS 129 HG2 0.38 0.08 -0.06 -0.04 1.46 1.82 1de3A14 LYS 129 HG3 0.13 0.06 -0.19 -0.04 1.46 1.42 1de3A14 LYS 129 HD2 0.05 -0.01 -0.06 -0.04 1.69 1.63 1de3A14 LYS 129 HD3 -0.04 -0.05 -0.08 -0.04 1.68 1.48 1de3A14 LYS 129 HE2 -0.14 -0.13 -0.21 -0.04 2.99 2.47 1de3A14 LYS 129 HE3 0.21 0.01 -0.11 -0.04 2.99 3.05 1de3A14 VAL 130 H 0.09 -0.07 -0.57 -0.55 8.24 7.14 1de3A14 VAL 130 HA 0.10 0.11 0.35 -0.75 4.13 3.94 1de3A14 VAL 130 HB 0.03 -0.11 0.04 -0.04 2.12 2.03 1de3A14 VAL 130 HG13 0.03 0.01 -0.12 -0.04 0.97 0.86 1de3A14 VAL 130 HG23 0.04 -0.00 -0.10 -0.04 0.95 0.84 1de3A14 PHE 131 H 0.21 0.29 0.32 -0.55 8.34 8.61 1de3A14 PHE 131 HA -0.00 0.16 0.64 -0.75 4.62 4.67 1de3A14 PHE 131 HB2 -0.09 0.08 0.12 -0.04 3.15 3.22 1de3A14 PHE 131 HB3 -0.02 -0.05 0.18 -0.04 3.06 3.13 1de3A14 PHE 131 HD2 -0.07 0.03 -0.09 -0.04 7.28 7.10 1de3A14 PHE 131 HE2 -0.06 -0.02 -0.16 -0.04 7.38 7.10 1de3A14 PHE 131 HZ -1.67 -0.08 -0.15 -0.04 7.32 5.38 1de3A14 CYS 132 H -0.56 0.52 0.37 -0.55 8.50 8.28 1de3A14 CYS 132 HA -0.31 0.11 0.80 -0.75 4.58 4.42 1de3A14 CYS 132 HB2 -0.80 0.07 0.08 -0.04 2.97 2.28 1de3A14 CYS 132 HB3 -1.53 -0.01 0.03 -0.04 2.97 1.42 1de3A14 GLY 133 H -0.98 0.33 0.24 -0.55 8.43 7.48 1de3A14 GLY 133 HA2 -2.12 0.05 0.41 -0.51 4.01 1.85 1de3A14 GLY 133 HA3 -0.75 0.09 0.21 -0.51 4.01 3.04 1de3A14 ILE 134 H -0.98 0.30 0.09 -0.55 8.25 7.10 1de3A14 ILE 134 HA -0.28 0.35 0.90 -0.75 4.18 4.40 1de3A14 ILE 134 HB -0.15 -0.06 -0.02 -0.04 1.89 1.63 1de3A14 ILE 134 HG12 -0.15 0.01 -0.21 -0.04 1.49 1.09 1de3A14 ILE 134 HG13 -0.21 0.12 -0.19 -0.04 1.21 0.88 1de3A14 ILE 134 HG23 -0.32 0.00 -0.27 -0.04 0.93 0.31 1de3A14 ILE 134 HD13 -0.51 -0.04 -0.21 -0.04 0.88 0.08 1de3A14 ILE 135 H -0.20 0.73 0.30 -0.55 8.25 8.53 1de3A14 ILE 135 HA -0.07 0.06 0.96 -0.75 4.18 4.37 1de3A14 ILE 135 HB -0.19 -0.01 -0.19 -0.04 1.89 1.46 1de3A14 ILE 135 HG12 -0.32 0.05 -0.00 -0.04 1.49 1.17 1de3A14 ILE 135 HG13 -0.34 -0.00 0.09 -0.04 1.21 0.92 1de3A14 ILE 135 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.65 1de3A14 ILE 135 HD13 -0.79 -0.01 -0.09 -0.04 0.88 -0.04 1de3A14 ALA 136 H -0.11 0.77 0.20 -0.55 8.40 8.71 1de3A14 ALA 136 HA -0.12 0.38 0.56 -0.75 4.34 4.41 1de3A14 ALA 136 HB3 -0.07 -0.02 -0.24 -0.04 1.41 1.04 1de3A14 HIS 137 H 0.15 0.17 -0.04 -0.55 8.41 8.15 1de3A14 HIS 137 HA -0.04 0.32 0.05 -0.75 4.63 4.20 1de3A14 HIS 137 HB2 -0.04 -0.01 -0.10 -0.04 3.26 3.07 1de3A14 HIS 137 HB3 -0.03 -0.09 -0.34 -0.04 3.20 2.70 1de3A14 HIS 137 HD2 -0.09 0.04 0.13 -0.04 6.97 7.01 1de3A14 HIS 137 HE1 0.01 -0.01 -0.12 -0.04 7.75 7.58 1de3A14 THR 138 H 0.00 0.50 -0.03 -0.55 8.28 8.21 1de3A14 THR 138 HA 0.00 0.20 0.37 -0.75 4.39 4.20 1de3A14 THR 138 HB -0.04 -0.04 0.24 -0.04 4.32 4.45 1de3A14 THR 138 HG23 -0.02 0.11 0.06 -0.04 1.22 1.32 1de3A14 LYS 139 H 0.03 0.51 -0.95 -0.55 8.42 7.46 1de3A14 LYS 139 HA -0.13 0.04 0.59 -0.75 4.32 4.07 1de3A14 LYS 139 HB2 -0.13 0.25 -0.20 -0.04 1.87 1.75 1de3A14 LYS 139 HB3 -0.04 -0.24 0.06 -0.04 1.79 1.53 1de3A14 LYS 139 HG2 -0.14 0.02 -0.07 -0.04 1.46 1.23 1de3A14 LYS 139 HG3 -0.39 0.07 0.02 -0.04 1.46 1.12 1de3A14 LYS 139 HD2 -0.07 0.05 -0.03 -0.04 1.69 1.61 1de3A14 LYS 139 HD3 -0.02 -0.15 0.01 -0.04 1.68 1.48 1de3A14 LYS 139 HE2 0.14 -0.00 -0.08 -0.04 2.99 3.01 1de3A14 LYS 139 HE3 0.03 0.05 -0.04 -0.04 2.99 2.98 1de3A14 GLU 140 H 0.09 0.30 0.25 -0.55 8.60 8.70 1de3A14 GLU 140 HA 0.08 0.20 0.52 -0.75 4.29 4.33 1de3A14 GLU 140 HB2 0.15 -0.03 -0.41 -0.04 2.09 1.76 1de3A14 GLU 140 HB3 0.03 0.05 0.15 -0.04 1.99 2.17 1de3A14 GLU 140 HG2 0.12 0.14 0.19 -0.04 2.34 2.75 1de3A14 GLU 140 HG3 0.15 -0.08 -0.03 -0.04 2.34 2.34 1de3A14 ASN 141 H -0.05 0.21 0.30 -0.55 8.53 8.45 1de3A14 ASN 141 HA -0.29 0.06 0.65 -0.75 4.76 4.43 1de3A14 ASN 141 HB2 -0.11 -0.05 -0.36 -0.04 2.88 2.33 1de3A14 ASN 141 HB3 -0.16 0.02 0.06 -0.04 2.79 2.66 1de3A14 ASN 141 HD21 -0.12 -0.01 -0.26 -0.04 7.03 6.61 1de3A14 ASN 141 HD22 -0.16 0.11 -0.69 -0.04 7.74 6.97 1de3A14 GLN 142 H -0.08 0.21 0.11 -0.55 8.47 8.16 1de3A14 GLN 142 HA -0.12 0.18 0.58 -0.75 4.36 4.25 1de3A14 GLN 142 HB2 -0.02 -0.06 0.04 -0.04 2.15 2.06 1de3A14 GLN 142 HB3 -0.00 -0.02 -0.08 -0.04 2.02 1.88 1de3A14 GLN 142 HG2 -0.03 0.01 0.11 -0.04 2.40 2.45 1de3A14 GLN 142 HG3 -0.08 0.17 0.02 -0.04 2.39 2.46 1de3A14 GLN 142 HE21 -0.03 0.05 -0.03 -0.04 6.97 6.92 1de3A14 GLN 142 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.60 1de3A14 GLY 143 H 0.03 0.27 0.11 -0.55 8.43 8.29 1de3A14 GLY 143 HA2 0.01 0.05 0.25 -0.51 4.01 3.81 1de3A14 GLY 143 HA3 0.02 -0.04 0.06 -0.51 4.01 3.54 1de3A14 GLU 144 H -0.01 0.07 0.05 -0.55 8.60 8.17 1de3A14 GLU 144 HA -0.02 0.06 0.30 -0.75 4.29 3.88 1de3A14 GLU 144 HB2 -0.03 -0.06 0.10 -0.04 2.09 2.06 1de3A14 GLU 144 HB3 -0.05 0.10 -0.08 -0.04 1.99 1.92 1de3A14 GLU 144 HG2 -0.04 0.04 -0.01 -0.04 2.34 2.29 1de3A14 GLU 144 HG3 -0.03 0.04 0.04 -0.04 2.34 2.34 1de3A14 LEU 145 H -0.10 0.11 0.04 -0.55 8.37 7.87 1de3A14 LEU 145 HA -0.32 0.08 0.20 -0.75 4.35 3.55 1de3A14 LEU 145 HB2 -0.07 -0.02 0.09 -0.04 1.64 1.60 1de3A14 LEU 145 HB3 -0.17 -0.04 -0.08 -0.04 1.64 1.31 1de3A14 LEU 145 HG -0.85 0.08 -0.11 -0.04 1.64 0.72 1de3A14 LEU 145 HD13 0.06 -0.00 -0.05 -0.04 0.93 0.89 1de3A14 LEU 145 HD23 -0.54 -0.02 -0.26 -0.04 0.89 0.02 1de3A14 LYS 146 H -0.11 0.75 0.27 -0.55 8.42 8.78 1de3A14 LYS 146 HA -0.07 0.07 0.72 -0.75 4.32 4.29 1de3A14 LYS 146 HB2 -0.04 0.03 0.08 -0.04 1.87 1.90 1de3A14 LYS 146 HB3 -0.03 -0.04 0.12 -0.04 1.79 1.80 1de3A14 LYS 146 HG2 -0.03 0.01 0.04 -0.04 1.46 1.43 1de3A14 LYS 146 HG3 -0.03 -0.03 0.01 -0.04 1.46 1.37 1de3A14 LYS 146 HD2 -0.00 -0.08 -0.23 -0.04 1.69 1.34 1de3A14 LYS 146 HD3 -0.01 0.11 -0.09 -0.04 1.68 1.65 1de3A14 LYS 146 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1de3A14 LYS 146 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 1de3A14 LEU 147 H -0.07 0.18 -0.05 -0.55 8.37 7.89 1de3A14 LEU 147 HA 0.00 -0.00 0.68 -0.75 4.35 4.28 1de3A14 LEU 147 HB2 -0.16 -0.04 0.02 -0.04 1.64 1.42 1de3A14 LEU 147 HB3 -0.04 -0.02 0.12 -0.04 1.64 1.66 1de3A14 LEU 147 HG 0.24 0.23 -0.11 -0.04 1.64 1.96 1de3A14 LEU 147 HD13 0.23 0.02 -0.12 -0.04 0.93 1.01 1de3A14 LEU 147 HD23 -0.00 -0.02 -0.07 -0.04 0.89 0.77 1de3A14 CYS 148 H 0.10 0.24 0.38 -0.55 8.50 8.67 1de3A14 CYS 148 HA 0.11 0.02 0.47 -0.75 4.58 4.43 1de3A14 CYS 148 HB2 0.52 -0.07 -0.11 -0.04 2.97 3.28 1de3A14 CYS 148 HB3 0.26 0.08 -0.42 -0.04 2.97 2.84 1de3A14 SER 149 H 0.09 0.53 0.26 -0.55 8.46 8.80 1de3A14 SER 149 HA -0.18 0.11 0.86 -0.75 4.49 4.52 1de3A14 SER 149 HB2 -0.16 -0.04 0.10 -0.04 3.95 3.81 1de3A14 SER 149 HB3 -0.05 0.10 -0.04 -0.04 3.93 3.90 1de3A14 HIS 150 H -0.71 0.13 0.06 -0.55 8.41 7.35 1de3A14 HIS 150 HA -0.26 0.42 0.91 -0.75 4.63 4.95 1de3A14 HIS 150 HB2 -0.43 -0.08 0.00 -0.04 3.26 2.72 1de3A14 HIS 150 HB3 -1.13 -0.03 -0.31 -0.04 3.20 1.68 1de3A14 HIS 150 HD2 -2.77 0.03 -0.06 -0.04 6.97 4.12 1de3A14 HIS 150 HE1 -0.09 0.02 0.01 -0.04 7.75 7.64