============================================================================= 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 3.498 -8.948 -9.615 -99.200 -91.000 TRP6 4 1.020 4.997 -9.762 -8.004 -99.200 -91.000 TYR 18 0.840 -13.625 -13.812 6.244 -99.200 -91.000 TYR 25 0.840 -4.379 -5.846 -7.066 -99.200 -91.000 HIS 35 0.900 8.099 3.276 -11.588 -99.200 -91.000 HIS 36 0.900 1.071 9.398 -12.079 -99.200 -91.000 TYR 48 0.840 -2.374 4.371 2.292 -99.200 -91.000 HIS 50 0.900 1.605 2.038 4.910 -99.200 -91.000 TRP 51 1.040 8.955 1.669 7.065 -99.200 -91.000 TRP6 51 1.020 8.468 1.528 9.365 -99.200 -91.000 PHE 52 1.000 5.326 -4.272 3.813 -99.200 -91.000 TYR 56 0.840 12.946 -5.548 7.785 -99.200 -91.000 PHE 71 1.000 8.858 -7.950 -0.755 -99.200 -91.000 HIS 82 0.900 9.954 5.251 9.305 -99.200 -91.000 HIS 92 0.900 18.805 1.551 3.375 -99.200 -91.000 TYR 93 0.840 10.626 5.128 2.968 -99.200 -91.000 PHE 97 1.000 -0.029 4.330 -4.152 -99.200 -91.000 PHE 100 1.000 -7.145 1.365 -4.989 -99.200 -91.000 HIS 104 0.900 -8.761 2.870 -9.053 -99.200 -91.000 TYR 106 0.840 -6.744 5.892 -2.264 -99.200 -91.000 PHE 108 1.000 -0.871 9.438 -4.420 -99.200 -91.000 TYR 124 0.840 6.966 1.679 -4.107 -99.200 -91.000 TYR 126 0.840 13.302 7.416 -0.817 -99.200 -91.000 PHE 131 1.000 6.636 -4.823 -9.164 -99.200 -91.000 HIS 137 0.900 -3.269 -6.560 4.525 -99.200 -91.000 HIS 150 0.900 5.968 -12.585 -11.377 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1de3A1 ALA 1 H -0.01 0.00 -0.16 -0.55 8.40 7.69 1de3A1 ALA 1 HA -0.01 0.00 0.20 -0.75 4.34 3.78 1de3A1 ALA 1 HB3 -0.04 -0.03 0.11 -0.04 1.41 1.40 1de3A1 VAL 2 H -0.03 0.07 0.13 -0.55 8.24 7.86 1de3A1 VAL 2 HA -0.06 0.17 0.53 -0.75 4.13 4.02 1de3A1 VAL 2 HB 0.01 -0.09 0.10 -0.04 2.12 2.10 1de3A1 VAL 2 HG13 -0.70 0.02 -0.12 -0.04 0.97 0.12 1de3A1 VAL 2 HG23 -0.12 0.03 -0.03 -0.04 0.95 0.79 1de3A1 THR 3 H -0.06 0.17 0.11 -0.55 8.28 7.95 1de3A1 THR 3 HA 0.14 0.23 0.92 -0.75 4.39 4.93 1de3A1 THR 3 HB 0.02 -0.01 0.11 -0.04 4.32 4.40 1de3A1 THR 3 HG23 0.04 0.01 -0.01 -0.04 1.22 1.22 1de3A1 TRP 4 H 0.46 0.55 0.21 -0.55 7.97 8.64 1de3A1 TRP 4 HA 0.16 0.12 0.48 -0.75 4.62 4.63 1de3A1 TRP 4 HB2 0.15 -0.02 0.03 -0.04 3.23 3.36 1de3A1 TRP 4 HB3 0.11 0.04 -0.12 -0.04 3.23 3.22 1de3A1 TRP 4 HD1 0.04 -0.10 -0.14 -0.04 7.22 6.98 1de3A1 TRP 4 HE1 -0.02 -0.01 -0.08 -0.04 10.20 10.06 1de3A1 TRP 4 HE3 0.12 0.08 -0.24 -0.04 7.59 7.51 1de3A1 TRP 4 HZ2 0.40 0.11 0.01 -0.04 7.44 7.93 1de3A1 TRP 4 HZ3 0.14 0.28 -0.01 -0.04 7.13 7.49 1de3A1 TRP 4 HH2 0.23 0.18 0.06 -0.04 7.19 7.61 1de3A1 THR 5 H 0.13 0.68 0.27 -0.55 8.28 8.81 1de3A1 THR 5 HA 0.21 0.27 1.03 -0.75 4.39 5.15 1de3A1 THR 5 HB 0.06 0.07 0.12 -0.04 4.32 4.53 1de3A1 THR 5 HG23 0.08 -0.01 -0.23 -0.04 1.22 1.01 1de3A1 CYS 6 H 0.15 0.65 0.22 -0.55 8.50 8.97 1de3A1 CYS 6 HA 0.06 0.18 0.77 -0.75 4.58 4.83 1de3A1 CYS 6 HB2 0.04 0.05 -0.04 -0.04 2.97 2.98 1de3A1 CYS 6 HB3 0.03 -0.02 -0.21 -0.04 2.97 2.73 1de3A1 LEU 7 H 0.02 0.22 -0.03 -0.55 8.37 8.03 1de3A1 LEU 7 HA 0.03 0.43 1.03 -0.75 4.35 5.09 1de3A1 LEU 7 HB2 0.01 -0.02 0.14 -0.04 1.64 1.72 1de3A1 LEU 7 HB3 0.01 0.02 0.03 -0.04 1.64 1.66 1de3A1 LEU 7 HG 0.03 -0.07 -0.52 -0.04 1.64 1.03 1de3A1 LEU 7 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 1de3A1 LEU 7 HD23 0.02 0.03 -0.19 -0.04 0.89 0.70 1de3A1 ASN 8 H 0.04 0.31 0.13 -0.55 8.53 8.47 1de3A1 ASN 8 HA 0.01 0.18 0.83 -0.75 4.76 5.03 1de3A1 ASN 8 HB2 0.05 -0.08 0.01 -0.04 2.88 2.81 1de3A1 ASN 8 HB3 0.04 0.02 -0.07 -0.04 2.79 2.74 1de3A1 ASN 8 HD21 0.05 -0.36 -0.17 -0.04 7.03 6.50 1de3A1 ASN 8 HD22 0.04 0.42 0.11 -0.04 7.74 8.26 1de3A1 ASP 9 H -0.01 0.54 0.17 -0.55 8.40 8.55 1de3A1 ASP 9 HA 0.06 0.28 0.66 -0.75 4.63 4.88 1de3A1 ASP 9 HB2 -0.13 0.22 0.17 -0.04 2.71 2.93 1de3A1 ASP 9 HB3 -0.35 -0.15 0.28 -0.04 2.70 2.44 1de3A1 GLN 10 H 0.16 0.85 0.45 -0.55 8.47 9.38 1de3A1 GLN 10 HA 0.16 0.09 0.87 -0.75 4.36 4.73 1de3A1 GLN 10 HB2 0.07 0.04 0.22 -0.04 2.15 2.44 1de3A1 GLN 10 HB3 0.04 -0.01 -0.03 -0.04 2.02 1.97 1de3A1 GLN 10 HG2 0.05 0.02 0.01 -0.04 2.40 2.44 1de3A1 GLN 10 HG3 0.07 0.01 -0.17 -0.04 2.39 2.25 1de3A1 GLN 10 HE21 0.04 0.02 -0.05 -0.04 6.97 6.95 1de3A1 GLN 10 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.65 1de3A1 LYS 11 H -0.09 0.19 0.02 -0.55 8.42 7.98 1de3A1 LYS 11 HA -0.48 0.20 0.39 -0.75 4.32 3.68 1de3A1 LYS 11 HB2 -1.85 -0.02 -0.06 -0.04 1.87 -0.10 1de3A1 LYS 11 HB3 -0.41 -0.01 0.10 -0.04 1.79 1.42 1de3A1 LYS 11 HG2 -0.30 0.07 -0.42 -0.04 1.46 0.77 1de3A1 LYS 11 HG3 -0.60 0.01 -0.25 -0.04 1.46 0.58 1de3A1 LYS 11 HD2 -0.17 0.04 -0.10 -0.04 1.69 1.42 1de3A1 LYS 11 HD3 -0.26 -0.02 -0.06 -0.04 1.68 1.30 1de3A1 LYS 11 HE2 -0.16 -0.03 0.00 -0.04 2.99 2.76 1de3A1 LYS 11 HE3 -0.14 -0.02 -0.09 -0.04 2.99 2.70 1de3A1 ASN 12 H -0.08 0.58 0.19 -0.55 8.53 8.67 1de3A1 ASN 12 HA -0.04 0.07 0.42 -0.75 4.76 4.45 1de3A1 ASN 12 HB2 -0.02 0.15 0.17 -0.04 2.88 3.14 1de3A1 ASN 12 HB3 -0.03 -0.23 0.09 -0.04 2.79 2.58 1de3A1 ASN 12 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 1de3A1 ASN 12 HD22 -0.00 0.04 0.02 -0.04 7.74 7.76 1de3A1 PRO 13 HA -0.06 0.15 0.49 -0.51 4.44 4.52 1de3A1 PRO 13 HB2 -0.03 0.04 0.07 -0.04 2.28 2.32 1de3A1 PRO 13 HB3 -0.04 0.08 0.13 -0.04 2.02 2.15 1de3A1 PRO 13 HG2 -0.02 -0.01 0.13 -0.04 2.03 2.09 1de3A1 PRO 13 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 1de3A1 PRO 13 HD2 -0.02 0.01 0.26 -0.04 3.68 3.89 1de3A1 PRO 13 HD3 -0.04 0.29 0.26 -0.04 3.65 4.11 1de3A1 LYS 14 H -0.02 0.08 -0.10 -0.55 8.42 7.83 1de3A1 LYS 14 HA -0.01 0.11 0.30 -0.75 4.32 3.96 1de3A1 LYS 14 HB2 -0.01 0.02 0.10 -0.04 1.87 1.93 1de3A1 LYS 14 HB3 -0.01 -0.08 0.10 -0.04 1.79 1.76 1de3A1 LYS 14 HG2 -0.00 -0.01 -0.06 -0.04 1.46 1.35 1de3A1 LYS 14 HG3 -0.01 0.05 -0.09 -0.04 1.46 1.37 1de3A1 LYS 14 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 1de3A1 LYS 14 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 1de3A1 LYS 14 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1de3A1 LYS 14 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 1de3A1 THR 15 H -0.02 0.01 -0.22 -0.55 8.28 7.51 1de3A1 THR 15 HA -0.01 0.20 0.59 -0.75 4.39 4.42 1de3A1 THR 15 HB -0.01 0.04 0.07 -0.04 4.32 4.38 1de3A1 THR 15 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.10 1de3A1 ASN 16 H -0.04 0.08 -0.61 -0.55 8.53 7.41 1de3A1 ASN 16 HA -0.07 0.07 0.24 -0.75 4.76 4.24 1de3A1 ASN 16 HB2 -0.03 0.03 -0.20 -0.04 2.88 2.64 1de3A1 ASN 16 HB3 -0.03 0.00 0.09 -0.04 2.79 2.81 1de3A1 ASN 16 HD21 -0.03 0.20 0.07 -0.04 7.03 7.22 1de3A1 ASN 16 HD22 -0.04 -0.07 0.03 -0.04 7.74 7.63 1de3A1 LYS 17 H -0.05 0.08 -0.46 -0.55 8.42 7.42 1de3A1 LYS 17 HA -0.02 0.16 0.83 -0.75 4.32 4.54 1de3A1 LYS 17 HB2 0.00 0.16 -0.11 -0.04 1.87 1.88 1de3A1 LYS 17 HB3 0.00 -0.10 -0.13 -0.04 1.79 1.51 1de3A1 LYS 17 HG2 0.05 0.08 -0.29 -0.04 1.46 1.26 1de3A1 LYS 17 HG3 0.05 -0.06 0.07 -0.04 1.46 1.48 1de3A1 LYS 17 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.62 1de3A1 LYS 17 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.62 1de3A1 LYS 17 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1de3A1 LYS 17 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 1de3A1 TYR 18 H 0.13 0.19 0.12 -0.55 8.29 8.18 1de3A1 TYR 18 HA 0.00 0.19 0.49 -0.75 4.56 4.48 1de3A1 TYR 18 HB2 -0.00 0.00 0.13 -0.04 3.06 3.15 1de3A1 TYR 18 HB3 0.00 0.01 -0.04 -0.04 2.98 2.91 1de3A1 TYR 18 HD2 -0.00 -0.01 -0.39 -0.04 7.15 6.71 1de3A1 TYR 18 HE2 -0.01 0.12 -0.10 -0.04 6.85 6.83 1de3A1 GLU 19 H 0.16 0.77 0.41 -0.55 8.60 9.40 1de3A1 GLU 19 HA 0.07 0.16 0.90 -0.75 4.29 4.67 1de3A1 GLU 19 HB2 0.05 -0.04 -0.01 -0.04 2.09 2.05 1de3A1 GLU 19 HB3 0.04 0.01 0.02 -0.04 1.99 2.02 1de3A1 GLU 19 HG2 0.04 0.03 -0.29 -0.04 2.34 2.08 1de3A1 GLU 19 HG3 0.04 0.12 0.07 -0.04 2.34 2.52 1de3A1 THR 20 H 0.04 0.18 0.09 -0.55 8.28 8.04 1de3A1 THR 20 HA 0.04 0.28 0.61 -0.75 4.39 4.57 1de3A1 THR 20 HB 0.02 -0.02 0.17 -0.04 4.32 4.44 1de3A1 THR 20 HG23 0.01 0.02 -0.16 -0.04 1.22 1.05 1de3A1 LYS 21 H 0.04 0.53 0.38 -0.55 8.42 8.82 1de3A1 LYS 21 HA 0.03 0.09 0.69 -0.75 4.32 4.39 1de3A1 LYS 21 HB2 0.04 -0.00 0.03 -0.04 1.87 1.90 1de3A1 LYS 21 HB3 0.03 -0.02 0.07 -0.04 1.79 1.83 1de3A1 LYS 21 HG2 0.04 -0.07 -0.17 -0.04 1.46 1.22 1de3A1 LYS 21 HG3 0.05 0.02 0.06 -0.04 1.46 1.55 1de3A1 LYS 21 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.65 1de3A1 LYS 21 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 1de3A1 LYS 21 HE2 0.03 -0.00 -0.09 -0.04 2.99 2.88 1de3A1 LYS 21 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1de3A1 ARG 22 H 0.03 0.14 0.12 -0.55 8.46 8.20 1de3A1 ARG 22 HA 0.05 0.33 0.88 -0.75 4.34 4.85 1de3A1 ARG 22 HB2 0.03 -0.04 0.22 -0.04 1.90 2.07 1de3A1 ARG 22 HB3 0.04 0.01 0.02 -0.04 1.80 1.82 1de3A1 ARG 22 HG2 0.03 0.03 -0.07 -0.04 1.67 1.61 1de3A1 ARG 22 HG3 0.03 0.01 -0.22 -0.04 1.67 1.44 1de3A1 ARG 22 HD2 0.02 -0.04 0.06 -0.04 3.22 3.22 1de3A1 ARG 22 HD3 0.02 -0.01 0.01 -0.04 3.22 3.21 1de3A1 LEU 23 H 0.09 0.76 0.23 -0.55 8.37 8.91 1de3A1 LEU 23 HA 0.09 0.08 0.74 -0.75 4.35 4.51 1de3A1 LEU 23 HB2 0.13 0.03 0.08 -0.04 1.64 1.84 1de3A1 LEU 23 HB3 0.35 -0.04 0.11 -0.04 1.64 2.02 1de3A1 LEU 23 HG 0.15 0.04 0.04 -0.04 1.64 1.83 1de3A1 LEU 23 HD13 0.06 0.01 -0.08 -0.04 0.93 0.88 1de3A1 LEU 23 HD23 0.22 0.00 0.02 -0.04 0.89 1.09 1de3A1 LEU 24 H 0.06 0.28 0.18 -0.55 8.37 8.34 1de3A1 LEU 24 HA 0.19 0.11 0.80 -0.75 4.35 4.70 1de3A1 LEU 24 HB2 0.07 0.01 -0.00 -0.04 1.64 1.68 1de3A1 LEU 24 HB3 0.04 0.03 0.13 -0.04 1.64 1.80 1de3A1 LEU 24 HG 0.04 0.00 -0.08 -0.04 1.64 1.56 1de3A1 LEU 24 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.74 1de3A1 LEU 24 HD23 0.09 0.01 -0.34 -0.04 0.89 0.61 1de3A1 TYR 25 H 0.36 0.73 0.17 -0.55 8.29 9.00 1de3A1 TYR 25 HA 0.06 0.13 0.80 -0.75 4.56 4.80 1de3A1 TYR 25 HB2 0.16 0.21 0.03 -0.04 3.06 3.42 1de3A1 TYR 25 HB3 0.08 -0.06 -0.24 -0.04 2.98 2.73 1de3A1 TYR 25 HD2 0.04 0.09 -0.50 -0.04 7.15 6.74 1de3A1 TYR 25 HE2 -0.04 0.08 -0.45 -0.04 6.85 6.39 1de3A1 ASN 26 H 0.08 0.28 0.13 -0.55 8.53 8.48 1de3A1 ASN 26 HA 0.12 0.25 0.82 -0.75 4.76 5.20 1de3A1 ASN 26 HB2 0.02 0.13 0.13 -0.04 2.88 3.12 1de3A1 ASN 26 HB3 0.01 -0.17 0.13 -0.04 2.79 2.73 1de3A1 ASN 26 HD21 -0.01 -0.27 -0.02 -0.04 7.03 6.69 1de3A1 ASN 26 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.65 1de3A1 GLN 27 H 0.23 0.52 0.22 -0.55 8.47 8.89 1de3A1 GLN 27 HA -0.11 0.04 0.33 -0.75 4.36 3.87 1de3A1 GLN 27 HB2 0.42 0.04 0.02 -0.04 2.15 2.58 1de3A1 GLN 27 HB3 -0.00 -0.09 0.13 -0.04 2.02 2.02 1de3A1 GLN 27 HG2 -0.57 0.03 -0.48 -0.04 2.40 1.34 1de3A1 GLN 27 HG3 -1.73 0.00 -0.07 -0.04 2.39 0.55 1de3A1 GLN 27 HE21 -0.98 0.01 -0.08 -0.04 6.97 5.87 1de3A1 GLN 27 HE22 -0.12 0.07 -0.05 -0.04 7.69 7.55 1de3A1 ASN 28 H -0.08 0.12 -0.15 -0.55 8.53 7.88 1de3A1 ASN 28 HA -0.18 0.09 0.32 -0.75 4.76 4.23 1de3A1 ASN 28 HB2 -0.07 0.00 0.10 -0.04 2.88 2.87 1de3A1 ASN 28 HB3 -0.05 -0.03 0.07 -0.04 2.79 2.74 1de3A1 ASN 28 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.92 1de3A1 ASN 28 HD22 -0.04 0.04 -0.04 -0.04 7.74 7.66 1de3A1 LYS 29 H -0.05 0.25 -0.44 -0.55 8.42 7.63 1de3A1 LYS 29 HA -0.08 0.07 0.16 -0.75 4.32 3.73 1de3A1 LYS 29 HB2 0.01 0.09 0.21 -0.04 1.87 2.14 1de3A1 LYS 29 HB3 0.02 0.04 0.04 -0.04 1.79 1.84 1de3A1 LYS 29 HG2 -0.01 0.05 0.08 -0.04 1.46 1.54 1de3A1 LYS 29 HG3 -0.02 0.14 0.11 -0.04 1.46 1.64 1de3A1 LYS 29 HD2 -0.04 0.06 -0.07 -0.04 1.69 1.60 1de3A1 LYS 29 HD3 -0.04 -0.22 -0.07 -0.04 1.68 1.32 1de3A1 LYS 29 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.93 1de3A1 LYS 29 HE3 -0.01 0.10 0.03 -0.04 2.99 3.07 1de3A1 ALA 30 H -0.05 0.33 -0.04 -0.55 8.40 8.09 1de3A1 ALA 30 HA -0.02 0.02 0.44 -0.75 4.34 4.03 1de3A1 ALA 30 HB3 0.02 -0.00 0.08 -0.04 1.41 1.46 1de3A1 GLU 31 H -0.35 0.82 0.06 -0.55 8.60 8.58 1de3A1 GLU 31 HA -0.37 0.01 0.19 -0.75 4.29 3.36 1de3A1 GLU 31 HB2 -0.49 0.02 0.07 -0.04 2.09 1.65 1de3A1 GLU 31 HB3 -0.80 -0.09 0.03 -0.04 1.99 1.09 1de3A1 GLU 31 HG2 -0.42 -0.18 -0.20 -0.04 2.34 1.50 1de3A1 GLU 31 HG3 -0.33 0.29 -0.01 -0.04 2.34 2.25 1de3A1 SER 32 H -0.25 0.15 -0.76 -0.55 8.46 7.05 1de3A1 SER 32 HA -0.21 0.10 0.73 -0.75 4.49 4.35 1de3A1 SER 32 HB2 -0.14 -0.03 0.04 -0.04 3.95 3.79 1de3A1 SER 32 HB3 -0.14 0.01 0.15 -0.04 3.93 3.91 1de3A1 ASN 33 H -0.18 0.87 0.20 -0.55 8.53 8.87 1de3A1 ASN 33 HA -0.21 -0.01 0.29 -0.75 4.76 4.07 1de3A1 ASN 33 HB2 -0.13 0.23 0.27 -0.04 2.88 3.20 1de3A1 ASN 33 HB3 -0.47 -0.04 -0.00 -0.04 2.79 2.24 1de3A1 ASN 33 HD21 0.29 -0.11 0.09 -0.04 7.03 7.26 1de3A1 ASN 33 HD22 0.25 0.12 0.19 -0.04 7.74 8.25 1de3A1 SER 34 H -0.37 0.63 -0.11 -0.55 8.46 8.06 1de3A1 SER 34 HA -0.55 0.02 0.35 -0.75 4.49 3.55 1de3A1 SER 34 HB2 -1.34 0.02 -0.01 -0.04 3.95 2.58 1de3A1 SER 34 HB3 -0.71 -0.10 -0.02 -0.04 3.93 3.05 1de3A1 HIS 35 H -0.18 0.21 -0.77 -0.55 8.41 7.13 1de3A1 HIS 35 HA -0.11 0.07 0.17 -0.75 4.63 4.01 1de3A1 HIS 35 HB2 -0.07 0.06 0.26 -0.04 3.26 3.47 1de3A1 HIS 35 HB3 -0.03 -0.11 0.22 -0.04 3.20 3.24 1de3A1 HIS 35 HD2 -0.22 -0.11 -0.31 -0.04 6.97 6.28 1de3A1 HIS 35 HE1 -0.05 -0.13 0.03 -0.04 7.75 7.56 1de3A1 HIS 36 H -0.05 0.19 -0.73 -0.55 8.41 7.27 1de3A1 HIS 36 HA 0.02 0.07 0.83 -0.75 4.63 4.80 1de3A1 HIS 36 HB2 -0.07 0.11 -0.06 -0.04 3.26 3.20 1de3A1 HIS 36 HB3 0.03 -0.05 0.01 -0.04 3.20 3.14 1de3A1 HIS 36 HD2 0.01 0.15 -0.07 -0.04 6.97 7.02 1de3A1 HIS 36 HE1 0.04 -0.07 -0.00 -0.04 7.75 7.68 1de3A1 ALA 37 H -0.23 0.35 0.15 -0.55 8.40 8.12 1de3A1 ALA 37 HA -0.11 0.00 0.46 -0.75 4.34 3.94 1de3A1 ALA 37 HB3 -0.51 0.01 0.06 -0.04 1.41 0.93 1de3A1 PRO 38 HA 0.09 0.07 0.46 -0.51 4.44 4.54 1de3A1 PRO 38 HB2 0.12 0.03 -0.08 -0.04 2.28 2.30 1de3A1 PRO 38 HB3 0.12 0.00 0.08 -0.04 2.02 2.18 1de3A1 PRO 38 HG2 0.22 0.09 0.03 -0.04 2.03 2.33 1de3A1 PRO 38 HG3 0.25 -0.01 0.06 -0.04 2.03 2.28 1de3A1 PRO 38 HD2 0.18 0.09 0.23 -0.04 3.68 4.14 1de3A1 PRO 38 HD3 0.38 0.12 0.21 -0.04 3.65 4.32 1de3A1 LEU 39 H 0.10 0.11 0.08 -0.55 8.37 8.11 1de3A1 LEU 39 HA 0.08 0.12 0.60 -0.75 4.35 4.40 1de3A1 LEU 39 HB2 0.19 -0.04 0.20 -0.04 1.64 1.95 1de3A1 LEU 39 HB3 -0.09 -0.04 0.08 -0.04 1.64 1.55 1de3A1 LEU 39 HG 0.17 0.14 -0.09 -0.04 1.64 1.82 1de3A1 LEU 39 HD13 0.28 -0.02 0.01 -0.04 0.93 1.17 1de3A1 LEU 39 HD23 0.31 -0.02 -0.07 -0.04 0.89 1.07 1de3A1 SER 40 H 0.12 0.45 -0.06 -0.55 8.46 8.42 1de3A1 SER 40 HA -0.01 0.08 0.56 -0.75 4.49 4.37 1de3A1 SER 40 HB2 0.04 0.06 -0.19 -0.04 3.95 3.82 1de3A1 SER 40 HB3 0.04 0.04 -0.15 -0.04 3.93 3.82 1de3A1 ASP 41 H -0.09 0.31 0.03 -0.55 8.40 8.10 1de3A1 ASP 41 HA 0.23 0.10 0.51 -0.75 4.63 4.72 1de3A1 ASP 41 HB2 -0.11 -0.09 -0.05 -0.04 2.71 2.42 1de3A1 ASP 41 HB3 -0.31 0.09 -0.36 -0.04 2.70 2.09 1de3A1 GLY 42 H 0.21 0.31 0.29 -0.55 8.43 8.70 1de3A1 GLY 42 HA2 0.11 0.11 0.44 -0.51 4.01 4.17 1de3A1 GLY 42 HA3 0.11 -0.06 0.43 -0.51 4.01 3.98 1de3A1 LYS 43 H 0.12 0.38 -0.04 -0.55 8.42 8.32 1de3A1 LYS 43 HA 0.05 0.07 0.38 -0.75 4.32 4.06 1de3A1 LYS 43 HB2 0.05 0.11 -0.61 -0.04 1.87 1.38 1de3A1 LYS 43 HB3 0.07 -0.04 -0.05 -0.04 1.79 1.73 1de3A1 LYS 43 HG2 0.04 -0.08 0.07 -0.04 1.46 1.44 1de3A1 LYS 43 HG3 0.02 0.06 0.12 -0.04 1.46 1.62 1de3A1 LYS 43 HD2 -0.01 0.06 -0.04 -0.04 1.69 1.66 1de3A1 LYS 43 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.59 1de3A1 LYS 43 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1de3A1 LYS 43 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 1de3A1 THR 44 H 0.09 0.16 0.06 -0.55 8.28 8.04 1de3A1 THR 44 HA 0.10 0.14 0.79 -0.75 4.39 4.66 1de3A1 THR 44 HB 0.29 0.14 -0.22 -0.04 4.32 4.48 1de3A1 THR 44 HG23 0.34 -0.08 0.08 -0.04 1.22 1.51 1de3A1 GLY 45 H 0.05 0.12 0.16 -0.55 8.43 8.21 1de3A1 GLY 45 HA2 0.00 -0.00 0.26 -0.51 4.01 3.76 1de3A1 GLY 45 HA3 -0.02 0.06 -0.39 -0.51 4.01 3.15 1de3A1 SER 46 H 0.06 0.53 -0.39 -0.55 8.46 8.11 1de3A1 SER 46 HA -0.02 0.16 0.38 -0.75 4.49 4.25 1de3A1 SER 46 HB2 0.23 0.01 0.16 -0.04 3.95 4.31 1de3A1 SER 46 HB3 0.16 0.05 0.12 -0.04 3.93 4.22 1de3A1 SER 47 H 0.01 0.27 -1.29 -0.55 8.46 6.90 1de3A1 SER 47 HA 0.01 0.01 0.25 -0.75 4.49 4.01 1de3A1 SER 47 HB2 -0.04 -0.08 0.09 -0.04 3.95 3.88 1de3A1 SER 47 HB3 -0.17 0.07 -0.26 -0.04 3.93 3.52 1de3A1 TYR 48 H -0.35 0.35 -0.68 -0.55 8.29 7.06 1de3A1 TYR 48 HA 0.16 -0.13 0.06 -0.75 4.56 3.90 1de3A1 TYR 48 HB2 0.11 -0.03 -0.01 -0.04 3.06 3.09 1de3A1 TYR 48 HB3 -0.25 -0.03 0.06 -0.04 2.98 2.72 1de3A1 TYR 48 HD2 0.21 -0.12 0.06 -0.04 7.15 7.27 1de3A1 TYR 48 HE2 -0.31 -0.02 0.08 -0.04 6.85 6.56 1de3A1 PRO 49 HA 0.33 -0.04 0.31 -0.51 4.44 4.53 1de3A1 PRO 49 HB2 0.27 -0.03 -0.10 -0.04 2.28 2.37 1de3A1 PRO 49 HB3 0.57 -0.05 -0.02 -0.04 2.02 2.48 1de3A1 PRO 49 HG2 0.23 -0.06 0.13 -0.04 2.03 2.29 1de3A1 PRO 49 HG3 0.25 0.05 -0.03 -0.04 2.03 2.27 1de3A1 PRO 49 HD2 0.21 0.17 0.30 -0.04 3.68 4.32 1de3A1 PRO 49 HD3 0.11 -0.01 0.18 -0.04 3.65 3.90 1de3A1 HIS 50 H 0.55 0.27 0.11 -0.55 8.41 8.80 1de3A1 HIS 50 HA 0.25 0.01 0.93 -0.75 4.63 5.07 1de3A1 HIS 50 HB2 0.20 0.02 0.13 -0.04 3.26 3.56 1de3A1 HIS 50 HB3 0.27 -0.01 0.02 -0.04 3.20 3.44 1de3A1 HIS 50 HD2 0.19 0.11 0.22 -0.04 6.97 7.44 1de3A1 HIS 50 HE1 0.07 -0.07 0.00 -0.04 7.75 7.71 1de3A1 TRP 51 H 0.42 0.12 0.07 -0.55 7.97 8.03 1de3A1 TRP 51 HA 0.24 0.09 0.54 -0.75 4.62 4.74 1de3A1 TRP 51 HB2 0.09 -0.01 -0.03 -0.04 3.23 3.24 1de3A1 TRP 51 HB3 -0.03 0.01 0.03 -0.04 3.23 3.20 1de3A1 TRP 51 HD1 0.33 0.06 -0.18 -0.04 7.22 7.40 1de3A1 TRP 51 HE1 0.01 0.06 -0.17 -0.04 10.20 10.06 1de3A1 TRP 51 HE3 -0.41 0.00 -0.09 -0.04 7.59 7.05 1de3A1 TRP 51 HZ2 -0.05 -0.11 -0.27 -0.04 7.44 6.96 1de3A1 TRP 51 HZ3 -0.25 0.03 -0.06 -0.04 7.13 6.81 1de3A1 TRP 51 HH2 -0.12 0.21 -0.53 -0.04 7.19 6.71 1de3A1 PHE 52 H 0.03 0.91 0.28 -0.55 8.34 9.01 1de3A1 PHE 52 HA -0.58 0.07 0.68 -0.75 4.62 4.04 1de3A1 PHE 52 HB2 -0.30 0.00 -0.41 -0.04 3.15 2.40 1de3A1 PHE 52 HB3 -0.19 0.08 -0.14 -0.04 3.06 2.77 1de3A1 PHE 52 HD2 -0.16 0.06 -0.04 -0.04 7.28 7.10 1de3A1 PHE 52 HE2 0.03 0.03 -0.03 -0.04 7.38 7.38 1de3A1 PHE 52 HZ -0.10 0.02 -0.02 -0.04 7.32 7.17 1de3A1 THR 53 H -1.09 0.29 -0.01 -0.55 8.28 6.92 1de3A1 THR 53 HA -1.13 0.05 0.22 -0.75 4.39 2.78 1de3A1 THR 53 HB -0.39 0.38 0.02 -0.04 4.32 4.28 1de3A1 THR 53 HG23 -1.01 0.03 -0.00 -0.04 1.22 0.19 1de3A1 ASN 54 H -1.58 0.05 -0.45 -0.55 8.53 6.01 1de3A1 ASN 54 HA -1.41 -0.01 0.28 -0.75 4.76 2.87 1de3A1 ASN 54 HB2 -0.68 0.05 -0.01 -0.04 2.88 2.20 1de3A1 ASN 54 HB3 0.02 0.17 0.20 -0.04 2.79 3.14 1de3A1 ASN 54 HD21 0.16 -0.04 0.08 -0.04 7.03 7.19 1de3A1 ASN 54 HD22 0.18 0.16 0.13 -0.04 7.74 8.16 1de3A1 GLY 55 H -0.45 0.02 -0.45 -0.55 8.43 7.00 1de3A1 GLY 55 HA2 -0.22 0.01 0.23 -0.51 4.01 3.52 1de3A1 GLY 55 HA3 -0.34 0.07 0.36 -0.51 4.01 3.58 1de3A1 TYR 56 H -0.32 0.45 -0.62 -0.55 8.29 7.25 1de3A1 TYR 56 HA 0.02 0.12 0.41 -0.75 4.56 4.35 1de3A1 TYR 56 HB2 0.17 0.17 0.13 -0.04 3.06 3.48 1de3A1 TYR 56 HB3 0.12 -0.38 0.14 -0.04 2.98 2.82 1de3A1 TYR 56 HD2 -0.01 0.14 -0.04 -0.04 7.15 7.20 1de3A1 TYR 56 HE2 0.02 0.02 0.08 -0.04 6.85 6.93 1de3A1 ASP 57 H 0.23 0.50 0.30 -0.55 8.40 8.89 1de3A1 ASP 57 HA 0.19 0.18 0.77 -0.75 4.63 5.01 1de3A1 ASP 57 HB2 0.11 0.07 0.04 -0.04 2.71 2.89 1de3A1 ASP 57 HB3 0.11 -0.01 -0.09 -0.04 2.70 2.67 1de3A1 GLY 58 H 0.33 -0.09 0.03 -0.55 8.43 8.16 1de3A1 GLY 58 HA2 -0.11 0.07 0.28 -0.51 4.01 3.73 1de3A1 GLY 58 HA3 -0.21 0.24 0.84 -0.51 4.01 4.37 1de3A1 ASP 59 H 0.06 -0.18 0.18 -0.55 8.40 7.92 1de3A1 ASP 59 HA -0.07 0.16 0.59 -0.75 4.63 4.56 1de3A1 ASP 59 HB2 0.00 0.05 -0.30 -0.04 2.71 2.43 1de3A1 ASP 59 HB3 0.02 -0.15 0.03 -0.04 2.70 2.56 1de3A1 GLY 60 H 0.07 -0.01 0.24 -0.55 8.43 8.19 1de3A1 GLY 60 HA2 -0.24 0.11 0.42 -0.51 4.01 3.79 1de3A1 GLY 60 HA3 -0.02 0.14 0.51 -0.51 4.01 4.13 1de3A1 LYS 61 H 0.09 0.01 0.15 -0.55 8.42 8.11 1de3A1 LYS 61 HA 0.12 0.18 0.74 -0.75 4.32 4.60 1de3A1 LYS 61 HB2 0.06 -0.07 0.11 -0.04 1.87 1.93 1de3A1 LYS 61 HB3 0.06 0.14 0.04 -0.04 1.79 1.99 1de3A1 LYS 61 HG2 0.04 0.03 0.03 -0.04 1.46 1.51 1de3A1 LYS 61 HG3 0.05 0.05 0.05 -0.04 1.46 1.58 1de3A1 LYS 61 HD2 0.05 -0.10 -0.08 -0.04 1.69 1.51 1de3A1 LYS 61 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 1de3A1 LYS 61 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 1de3A1 LYS 61 HE3 0.04 0.03 -0.04 -0.04 2.99 2.98 1de3A1 LEU 62 H 0.06 0.16 0.21 -0.55 8.37 8.25 1de3A1 LEU 62 HA 0.04 0.21 0.87 -0.75 4.35 4.71 1de3A1 LEU 62 HB2 -0.04 -0.09 0.10 -0.04 1.64 1.58 1de3A1 LEU 62 HB3 -0.08 0.12 0.01 -0.04 1.64 1.64 1de3A1 LEU 62 HG -0.13 -0.01 -0.43 -0.04 1.64 1.03 1de3A1 LEU 62 HD13 -0.06 -0.01 0.00 -0.04 0.93 0.82 1de3A1 LEU 62 HD23 -0.36 -0.00 -0.16 -0.04 0.89 0.33 1de3A1 PRO 63 HA 0.01 0.07 0.43 -0.51 4.44 4.44 1de3A1 PRO 63 HB2 -0.00 -0.08 0.11 -0.04 2.28 2.26 1de3A1 PRO 63 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1de3A1 PRO 63 HG2 -0.03 0.08 -0.14 -0.04 2.03 1.90 1de3A1 PRO 63 HG3 -0.01 0.05 -0.02 -0.04 2.03 2.00 1de3A1 PRO 63 HD2 -0.05 0.34 0.17 -0.04 3.68 4.09 1de3A1 PRO 63 HD3 0.01 0.08 0.00 -0.04 3.65 3.70 1de3A1 LYS 64 H -0.00 0.11 0.06 -0.55 8.42 8.04 1de3A1 LYS 64 HA -0.01 -0.01 0.44 -0.75 4.32 3.99 1de3A1 LYS 64 HB2 -0.00 -0.01 0.13 -0.04 1.87 1.94 1de3A1 LYS 64 HB3 -0.01 0.02 0.17 -0.04 1.79 1.93 1de3A1 LYS 64 HG2 -0.01 -0.00 -0.01 -0.04 1.46 1.40 1de3A1 LYS 64 HG3 -0.01 0.05 -0.18 -0.04 1.46 1.28 1de3A1 LYS 64 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1de3A1 LYS 64 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.64 1de3A1 LYS 64 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1de3A1 LYS 64 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.95 1de3A1 GLY 65 H -0.02 0.09 0.21 -0.55 8.43 8.17 1de3A1 GLY 65 HA2 -0.03 -0.02 0.28 -0.51 4.01 3.74 1de3A1 GLY 65 HA3 -0.03 0.10 0.51 -0.51 4.01 4.08 1de3A1 ARG 66 H -0.03 0.00 0.09 -0.55 8.46 7.97 1de3A1 ARG 66 HA -0.08 0.05 0.34 -0.75 4.34 3.89 1de3A1 ARG 66 HB2 -0.04 -0.03 0.18 -0.04 1.90 1.97 1de3A1 ARG 66 HB3 -0.07 0.03 0.08 -0.04 1.80 1.80 1de3A1 ARG 66 HG2 -0.03 0.21 -0.03 -0.04 1.67 1.79 1de3A1 ARG 66 HG3 -0.02 -0.10 0.12 -0.04 1.67 1.63 1de3A1 ARG 66 HD2 -0.01 0.03 0.07 -0.04 3.22 3.26 1de3A1 ARG 66 HD3 0.00 -0.07 0.12 -0.04 3.22 3.24 1de3A1 THR 67 H -0.13 0.13 0.06 -0.55 8.28 7.79 1de3A1 THR 67 HA -0.10 0.15 0.47 -0.75 4.39 4.16 1de3A1 THR 67 HB -0.07 0.06 -0.17 -0.04 4.32 4.10 1de3A1 THR 67 HG23 -0.08 0.01 0.05 -0.04 1.22 1.16 1de3A1 PRO 68 HA -0.32 0.21 0.47 -0.51 4.44 4.30 1de3A1 PRO 68 HB2 -0.25 0.04 0.04 -0.04 2.28 2.07 1de3A1 PRO 68 HB3 -0.73 0.13 0.18 -0.04 2.02 1.56 1de3A1 PRO 68 HG2 -0.12 -0.01 0.06 -0.04 2.03 1.91 1de3A1 PRO 68 HG3 -0.21 0.03 0.03 -0.04 2.03 1.84 1de3A1 PRO 68 HD2 -0.11 0.11 -0.06 -0.04 3.68 3.57 1de3A1 PRO 68 HD3 -0.17 -0.04 -0.13 -0.04 3.65 3.27 1de3A1 ILE 69 H -0.17 0.11 0.13 -0.55 8.25 7.77 1de3A1 ILE 69 HA -0.22 0.01 0.49 -0.75 4.18 3.71 1de3A1 ILE 69 HB -0.11 -0.03 0.10 -0.04 1.89 1.81 1de3A1 ILE 69 HG12 -0.14 0.03 0.05 -0.04 1.49 1.39 1de3A1 ILE 69 HG13 -0.06 0.03 0.08 -0.04 1.21 1.22 1de3A1 ILE 69 HG23 -0.92 -0.03 -0.26 -0.04 0.93 -0.31 1de3A1 ILE 69 HD13 0.02 0.01 -0.09 -0.04 0.88 0.78 1de3A1 LYS 70 H -0.20 0.16 0.19 -0.55 8.42 8.01 1de3A1 LYS 70 HA -0.03 0.05 0.63 -0.75 4.32 4.21 1de3A1 LYS 70 HB2 -0.05 0.13 0.10 -0.04 1.87 2.01 1de3A1 LYS 70 HB3 -0.07 -0.01 0.15 -0.04 1.79 1.83 1de3A1 LYS 70 HG2 0.03 -0.17 -0.11 -0.04 1.46 1.17 1de3A1 LYS 70 HG3 0.03 0.05 0.01 -0.04 1.46 1.51 1de3A1 LYS 70 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.62 1de3A1 LYS 70 HD3 0.02 -0.03 -0.09 -0.04 1.68 1.54 1de3A1 LYS 70 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1de3A1 LYS 70 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 1de3A1 PHE 71 H 0.19 0.20 0.13 -0.55 8.34 8.31 1de3A1 PHE 71 HA 0.07 0.19 0.61 -0.75 4.62 4.73 1de3A1 PHE 71 HB2 0.04 -0.16 0.05 -0.04 3.15 3.04 1de3A1 PHE 71 HB3 0.05 0.05 -0.05 -0.04 3.06 3.06 1de3A1 PHE 71 HD2 0.01 -0.01 -0.12 -0.04 7.28 7.12 1de3A1 PHE 71 HE2 -0.01 0.04 -0.12 -0.04 7.38 7.24 1de3A1 PHE 71 HZ 0.19 -0.01 -0.10 -0.04 7.32 7.37 1de3A1 GLY 72 H 0.18 0.01 0.08 -0.55 8.43 8.15 1de3A1 GLY 72 HA2 0.09 0.04 0.20 -0.51 4.01 3.83 1de3A1 GLY 72 HA3 0.11 0.22 0.76 -0.51 4.01 4.59 1de3A1 LYS 73 H 0.18 -0.02 0.12 -0.55 8.42 8.14 1de3A1 LYS 73 HA 0.08 0.26 0.87 -0.75 4.32 4.77 1de3A1 LYS 73 HB2 0.09 0.04 0.02 -0.04 1.87 1.98 1de3A1 LYS 73 HB3 0.05 -0.34 0.03 -0.04 1.79 1.49 1de3A1 LYS 73 HG2 0.08 0.16 -0.12 -0.04 1.46 1.53 1de3A1 LYS 73 HG3 0.05 0.13 -0.05 -0.04 1.46 1.54 1de3A1 LYS 73 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 1de3A1 LYS 73 HD3 0.05 -0.21 0.15 -0.04 1.68 1.62 1de3A1 LYS 73 HE2 0.04 -0.01 0.03 -0.04 2.99 3.01 1de3A1 LYS 73 HE3 0.06 0.07 0.02 -0.04 2.99 3.10 1de3A1 SER 74 H 0.05 0.16 0.18 -0.55 8.46 8.31 1de3A1 SER 74 HA 0.06 0.23 0.59 -0.75 4.49 4.62 1de3A1 SER 74 HB2 0.03 -0.01 0.16 -0.04 3.95 4.09 1de3A1 SER 74 HB3 0.03 0.06 0.04 -0.04 3.93 4.02 1de3A1 ASP 75 H 0.04 -0.00 0.09 -0.55 8.40 7.98 1de3A1 ASP 75 HA 0.03 0.20 0.38 -0.75 4.63 4.49 1de3A1 ASP 75 HB2 0.01 -0.06 0.11 -0.04 2.71 2.73 1de3A1 ASP 75 HB3 0.02 0.07 -0.01 -0.04 2.70 2.75 1de3A1 CYS 76 H 0.04 -0.08 -0.18 -0.55 8.50 7.73 1de3A1 CYS 76 HA -0.01 0.14 0.42 -0.75 4.58 4.37 1de3A1 CYS 76 HB2 0.05 -0.15 0.02 -0.04 2.97 2.85 1de3A1 CYS 76 HB3 -0.12 0.10 -0.02 -0.04 2.97 2.89 1de3A1 ASP 77 H 0.12 -0.02 -0.57 -0.55 8.40 7.38 1de3A1 ASP 77 HA 0.28 0.15 0.66 -0.75 4.63 4.96 1de3A1 ASP 77 HB2 0.16 -0.14 0.09 -0.04 2.71 2.77 1de3A1 ASP 77 HB3 0.12 0.06 0.05 -0.04 2.70 2.88 1de3A1 ARG 78 H 0.08 -0.13 -0.52 -0.55 8.46 7.35 1de3A1 ARG 78 HA 0.05 0.00 0.53 -0.75 4.34 4.17 1de3A1 ARG 78 HB2 0.07 -0.00 0.26 -0.04 1.90 2.18 1de3A1 ARG 78 HB3 0.12 0.05 0.03 -0.04 1.80 1.96 1de3A1 ARG 78 HG2 0.04 -0.01 0.10 -0.04 1.67 1.76 1de3A1 ARG 78 HG3 0.02 -0.15 -0.12 -0.04 1.67 1.38 1de3A1 ARG 78 HD2 0.01 0.05 0.06 -0.04 3.22 3.29 1de3A1 ARG 78 HD3 0.02 0.00 0.08 -0.04 3.22 3.28 1de3A1 PRO 79 HA -0.45 0.11 0.56 -0.51 4.44 4.14 1de3A1 PRO 79 HB2 -0.08 0.27 0.16 -0.04 2.28 2.59 1de3A1 PRO 79 HB3 -0.07 -0.07 0.26 -0.04 2.02 2.10 1de3A1 PRO 79 HG2 0.10 -0.03 0.18 -0.04 2.03 2.24 1de3A1 PRO 79 HG3 0.02 -0.01 0.13 -0.04 2.03 2.13 1de3A1 PRO 79 HD2 0.06 0.02 0.24 -0.04 3.68 3.97 1de3A1 PRO 79 HD3 0.01 0.13 0.19 -0.04 3.65 3.95 1de3A1 PRO 80 HA -0.17 0.36 0.51 -0.51 4.44 4.63 1de3A1 PRO 80 HB2 0.31 -0.09 0.10 -0.04 2.28 2.56 1de3A1 PRO 80 HB3 0.10 0.06 0.17 -0.04 2.02 2.30 1de3A1 PRO 80 HG2 0.11 -0.21 0.10 -0.04 2.03 2.00 1de3A1 PRO 80 HG3 0.06 0.21 0.11 -0.04 2.03 2.37 1de3A1 PRO 80 HD2 -0.72 -0.12 0.05 -0.04 3.68 2.85 1de3A1 PRO 80 HD3 -1.09 0.50 0.27 -0.04 3.65 3.28 1de3A1 LYS 81 H -0.61 0.41 0.04 -0.55 8.42 7.71 1de3A1 LYS 81 HA -0.18 0.17 0.42 -0.75 4.32 3.97 1de3A1 LYS 81 HB2 -0.40 0.16 0.13 -0.04 1.87 1.72 1de3A1 LYS 81 HB3 -0.18 -0.19 0.19 -0.04 1.79 1.56 1de3A1 LYS 81 HG2 -0.04 -0.09 0.01 -0.04 1.46 1.30 1de3A1 LYS 81 HG3 -0.10 0.08 -0.02 -0.04 1.46 1.38 1de3A1 LYS 81 HD2 0.01 0.10 0.03 -0.04 1.69 1.79 1de3A1 LYS 81 HD3 0.03 -0.06 0.02 -0.04 1.68 1.63 1de3A1 LYS 81 HE2 -0.06 0.12 0.02 -0.04 2.99 3.03 1de3A1 LYS 81 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 1de3A1 HIS 82 H -0.27 0.62 -0.16 -0.55 8.41 8.06 1de3A1 HIS 82 HA -0.51 -0.13 0.42 -0.75 4.63 3.66 1de3A1 HIS 82 HB2 -1.38 -0.08 -0.09 -0.04 3.26 1.68 1de3A1 HIS 82 HB3 -1.27 0.05 0.10 -0.04 3.20 2.05 1de3A1 HIS 82 HD2 -0.81 -0.08 -0.10 -0.04 6.97 5.94 1de3A1 HIS 82 HE1 -0.25 0.01 0.02 -0.04 7.75 7.49 1de3A1 SER 83 H -0.59 -0.07 0.10 -0.55 8.46 7.36 1de3A1 SER 83 HA -0.27 0.24 0.57 -0.75 4.49 4.27 1de3A1 SER 83 HB2 -0.19 0.07 0.04 -0.04 3.95 3.83 1de3A1 SER 83 HB3 -0.27 -0.15 0.02 -0.04 3.93 3.49 1de3A1 LYS 84 H -0.21 0.09 0.08 -0.55 8.42 7.83 1de3A1 LYS 84 HA -0.15 0.14 0.40 -0.75 4.32 3.97 1de3A1 LYS 84 HB2 -0.12 -0.07 0.20 -0.04 1.87 1.85 1de3A1 LYS 84 HB3 -0.09 0.09 0.12 -0.04 1.79 1.87 1de3A1 LYS 84 HG2 -0.07 0.01 0.05 -0.04 1.46 1.41 1de3A1 LYS 84 HG3 -0.06 -0.01 0.06 -0.04 1.46 1.41 1de3A1 LYS 84 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 1de3A1 LYS 84 HD3 -0.04 0.05 0.03 -0.04 1.68 1.69 1de3A1 LYS 84 HE2 -0.02 0.02 0.01 -0.04 2.99 2.97 1de3A1 LYS 84 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92 1de3A1 ASP 85 H -0.19 0.03 -0.04 -0.55 8.40 7.66 1de3A1 ASP 85 HA -0.11 0.33 0.65 -0.75 4.63 4.74 1de3A1 ASP 85 HB2 -0.09 -0.11 0.05 -0.04 2.71 2.52 1de3A1 ASP 85 HB3 -0.07 0.11 0.11 -0.04 2.70 2.82 1de3A1 GLY 86 H -0.71 0.28 -0.93 -0.55 8.43 6.53 1de3A1 GLY 86 HA2 -0.80 -0.29 0.24 -0.51 4.01 2.65 1de3A1 GLY 86 HA3 -0.95 0.09 0.24 -0.51 4.01 2.87 1de3A1 ASN 87 H -0.25 -0.01 -0.50 -0.55 8.53 7.22 1de3A1 ASN 87 HA 0.02 0.08 0.44 -0.75 4.76 4.54 1de3A1 ASN 87 HB2 0.00 0.05 0.13 -0.04 2.88 3.02 1de3A1 ASN 87 HB3 -0.09 0.19 -0.08 -0.04 2.79 2.77 1de3A1 ASN 87 HD21 -0.00 0.05 0.02 -0.04 7.03 7.06 1de3A1 ASN 87 HD22 -0.03 -0.05 0.02 -0.04 7.74 7.64 1de3A1 GLY 88 H 0.04 0.03 -0.08 -0.55 8.43 7.87 1de3A1 GLY 88 HA2 -0.03 0.20 0.81 -0.51 4.01 4.48 1de3A1 GLY 88 HA3 -0.01 -0.11 0.42 -0.51 4.01 3.80 1de3A1 LYS 89 H 0.02 0.05 0.15 -0.55 8.42 8.08 1de3A1 LYS 89 HA 0.03 0.26 0.67 -0.75 4.32 4.52 1de3A1 LYS 89 HB2 0.01 0.06 0.05 -0.04 1.87 1.95 1de3A1 LYS 89 HB3 0.01 0.02 0.02 -0.04 1.79 1.80 1de3A1 LYS 89 HG2 0.00 0.02 0.03 -0.04 1.46 1.48 1de3A1 LYS 89 HG3 0.02 -0.22 0.10 -0.04 1.46 1.32 1de3A1 LYS 89 HD2 0.01 0.05 -0.20 -0.04 1.69 1.50 1de3A1 LYS 89 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1de3A1 LYS 89 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1de3A1 LYS 89 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1de3A1 THR 90 H 0.05 -0.07 0.03 -0.55 8.28 7.74 1de3A1 THR 90 HA -0.00 0.21 0.52 -0.75 4.39 4.36 1de3A1 THR 90 HB -0.00 0.08 -0.19 -0.04 4.32 4.17 1de3A1 THR 90 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 1de3A1 ASP 91 H 0.16 -0.04 -0.08 -0.55 8.40 7.89 1de3A1 ASP 91 HA 0.11 0.07 0.42 -0.75 4.63 4.48 1de3A1 ASP 91 HB2 0.08 -0.30 0.06 -0.04 2.71 2.52 1de3A1 ASP 91 HB3 0.47 0.14 -0.10 -0.04 2.70 3.17 1de3A1 HIS 92 H -0.04 0.10 0.07 -0.55 8.41 7.99 1de3A1 HIS 92 HA 0.12 0.36 0.65 -0.75 4.63 5.02 1de3A1 HIS 92 HB2 0.00 -0.07 0.20 -0.04 3.26 3.35 1de3A1 HIS 92 HB3 -0.01 0.13 0.10 -0.04 3.20 3.38 1de3A1 HIS 92 HD2 0.01 0.05 0.08 -0.04 6.97 7.06 1de3A1 HIS 92 HE1 -0.03 0.08 0.11 -0.04 7.75 7.86 1de3A1 TYR 93 H 0.42 0.18 -0.32 -0.55 8.29 8.02 1de3A1 TYR 93 HA 0.00 0.09 0.69 -0.75 4.56 4.59 1de3A1 TYR 93 HB2 0.11 0.08 -0.17 -0.04 3.06 3.05 1de3A1 TYR 93 HB3 -0.11 -0.08 -0.36 -0.04 2.98 2.38 1de3A1 TYR 93 HD2 0.29 -0.05 -0.33 -0.04 7.15 7.01 1de3A1 TYR 93 HE2 -0.34 0.02 -0.22 -0.04 6.85 6.27 1de3A1 LEU 94 H 0.30 0.18 0.07 -0.55 8.37 8.37 1de3A1 LEU 94 HA -0.12 0.12 0.68 -0.75 4.35 4.27 1de3A1 LEU 94 HB2 0.14 0.07 0.19 -0.04 1.64 2.00 1de3A1 LEU 94 HB3 0.14 0.00 0.07 -0.04 1.64 1.81 1de3A1 LEU 94 HG 0.00 0.03 -0.02 -0.04 1.64 1.61 1de3A1 LEU 94 HD13 0.03 -0.02 0.06 -0.04 0.93 0.96 1de3A1 LEU 94 HD23 -0.21 0.00 -0.30 -0.04 0.89 0.34 1de3A1 LEU 95 H -0.42 0.52 0.30 -0.55 8.37 8.23 1de3A1 LEU 95 HA 0.03 0.03 0.80 -0.75 4.35 4.46 1de3A1 LEU 95 HB2 -0.69 -0.02 -0.09 -0.04 1.64 0.80 1de3A1 LEU 95 HB3 -0.02 0.01 -0.18 -0.04 1.64 1.41 1de3A1 LEU 95 HG -0.93 -0.05 -0.27 -0.04 1.64 0.35 1de3A1 LEU 95 HD13 -0.44 0.03 -0.12 -0.04 0.93 0.36 1de3A1 LEU 95 HD23 -0.05 0.01 -0.20 -0.04 0.89 0.61 1de3A1 GLU 96 H -0.15 0.75 0.12 -0.55 8.60 8.77 1de3A1 GLU 96 HA -0.26 0.34 0.83 -0.75 4.29 4.44 1de3A1 GLU 96 HB2 -0.64 -0.04 -0.12 -0.04 2.09 1.25 1de3A1 GLU 96 HB3 -0.47 0.04 -0.01 -0.04 1.99 1.50 1de3A1 GLU 96 HG2 -0.03 -0.02 -0.09 -0.04 2.34 2.16 1de3A1 GLU 96 HG3 -0.29 0.05 -0.30 -0.04 2.34 1.77 1de3A1 PHE 97 H 0.18 0.43 0.13 -0.55 8.34 8.53 1de3A1 PHE 97 HA -0.00 0.12 0.74 -0.75 4.62 4.72 1de3A1 PHE 97 HB2 0.21 0.03 -0.02 -0.04 3.15 3.33 1de3A1 PHE 97 HB3 0.15 -0.07 0.03 -0.04 3.06 3.13 1de3A1 PHE 97 HD2 0.01 -0.08 -0.46 -0.04 7.28 6.71 1de3A1 PHE 97 HE2 -0.48 0.02 -0.09 -0.04 7.38 6.79 1de3A1 PHE 97 HZ 0.33 0.01 -0.05 -0.04 7.32 7.57 1de3A1 PRO 98 HA -0.23 0.15 0.58 -0.51 4.44 4.44 1de3A1 PRO 98 HB2 -0.31 -0.05 0.17 -0.04 2.28 2.05 1de3A1 PRO 98 HB3 -0.57 0.09 0.17 -0.04 2.02 1.67 1de3A1 PRO 98 HG2 -0.52 -0.01 0.14 -0.04 2.03 1.60 1de3A1 PRO 98 HG3 -1.22 0.08 0.12 -0.04 2.03 0.97 1de3A1 PRO 98 HD2 -1.49 0.04 0.20 -0.04 3.68 2.39 1de3A1 PRO 98 HD3 -1.20 0.22 0.25 -0.04 3.65 2.89 1de3A1 THR 99 H 0.03 0.17 0.42 -0.55 8.28 8.34 1de3A1 THR 99 HA 0.48 0.08 0.72 -0.75 4.39 4.91 1de3A1 THR 99 HB 0.16 -0.01 0.08 -0.04 4.32 4.51 1de3A1 THR 99 HG23 -0.10 -0.04 -0.30 -0.04 1.22 0.75 1de3A1 PHE 100 H 0.43 0.18 0.12 -0.55 8.34 8.53 1de3A1 PHE 100 HA 0.14 0.25 0.82 -0.75 4.62 5.07 1de3A1 PHE 100 HB2 -0.39 0.17 0.12 -0.04 3.15 3.02 1de3A1 PHE 100 HB3 -0.45 -0.15 0.04 -0.04 3.06 2.46 1de3A1 PHE 100 HD2 0.10 -0.02 -0.09 -0.04 7.28 7.22 1de3A1 PHE 100 HE2 -0.03 0.09 -0.05 -0.04 7.38 7.34 1de3A1 PHE 100 HZ -0.48 0.10 -0.09 -0.04 7.32 6.81 1de3A1 PRO 101 HA -0.61 0.06 0.53 -0.51 4.44 3.92 1de3A1 PRO 101 HB2 -0.31 0.07 0.11 -0.04 2.28 2.11 1de3A1 PRO 101 HB3 -1.14 0.11 0.08 -0.04 2.02 1.02 1de3A1 PRO 101 HG2 -0.11 -0.04 0.16 -0.04 2.03 2.01 1de3A1 PRO 101 HG3 -0.23 0.07 0.10 -0.04 2.03 1.92 1de3A1 PRO 101 HD2 0.02 0.08 0.23 -0.04 3.68 3.97 1de3A1 PRO 101 HD3 -0.15 0.24 0.19 -0.04 3.65 3.89 1de3A1 ASP 102 H -0.01 0.15 0.05 -0.55 8.40 8.04 1de3A1 ASP 102 HA 0.03 0.07 0.29 -0.75 4.63 4.27 1de3A1 ASP 102 HB2 0.25 -0.04 0.08 -0.04 2.71 2.95 1de3A1 ASP 102 HB3 0.29 0.01 -0.14 -0.04 2.70 2.82 1de3A1 GLY 103 H -0.03 0.07 -0.93 -0.55 8.43 7.00 1de3A1 GLY 103 HA2 0.00 0.08 0.20 -0.51 4.01 3.78 1de3A1 GLY 103 HA3 0.00 0.13 0.55 -0.51 4.01 4.18 1de3A1 HIS 104 H -0.07 -0.05 -0.15 -0.55 8.41 7.59 1de3A1 HIS 104 HA -0.01 0.19 0.64 -0.75 4.63 4.70 1de3A1 HIS 104 HB2 -0.03 0.03 -0.09 -0.04 3.26 3.12 1de3A1 HIS 104 HB3 -0.00 0.04 -0.10 -0.04 3.20 3.10 1de3A1 HIS 104 HD2 -0.25 -0.01 -0.53 -0.04 6.97 6.14 1de3A1 HIS 104 HE1 0.22 0.03 -0.02 -0.04 7.75 7.93 1de3A1 ASP 105 H 0.12 0.17 -0.00 -0.55 8.40 8.14 1de3A1 ASP 105 HA 0.18 0.15 0.72 -0.75 4.63 4.93 1de3A1 ASP 105 HB2 0.25 0.06 0.11 -0.04 2.71 3.09 1de3A1 ASP 105 HB3 0.04 0.06 0.03 -0.04 2.70 2.79 1de3A1 TYR 106 H 0.10 0.27 -0.02 -0.55 8.29 8.08 1de3A1 TYR 106 HA -0.09 -0.04 0.38 -0.75 4.56 4.06 1de3A1 TYR 106 HB2 -1.28 0.01 0.04 -0.04 3.06 1.79 1de3A1 TYR 106 HB3 0.05 0.07 0.05 -0.04 2.98 3.11 1de3A1 TYR 106 HD2 0.11 -0.04 -0.11 -0.04 7.15 7.07 1de3A1 TYR 106 HE2 0.28 -0.04 -0.09 -0.04 6.85 6.96 1de3A1 LYS 107 H -0.44 0.11 0.12 -0.55 8.42 7.66 1de3A1 LYS 107 HA -0.41 0.10 0.47 -0.75 4.32 3.73 1de3A1 LYS 107 HB2 -0.28 -0.04 0.14 -0.04 1.87 1.65 1de3A1 LYS 107 HB3 -0.23 0.05 0.14 -0.04 1.79 1.71 1de3A1 LYS 107 HG2 -0.54 0.00 0.18 -0.04 1.46 1.06 1de3A1 LYS 107 HG3 -0.20 0.06 0.14 -0.04 1.46 1.42 1de3A1 LYS 107 HD2 -0.13 0.01 0.07 -0.04 1.69 1.61 1de3A1 LYS 107 HD3 -0.04 -0.01 0.06 -0.04 1.68 1.66 1de3A1 LYS 107 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.90 1de3A1 LYS 107 HE3 -0.09 0.02 0.02 -0.04 2.99 2.91 1de3A1 PHE 108 H -0.36 0.67 0.32 -0.55 8.34 8.42 1de3A1 PHE 108 HA -0.02 0.16 0.48 -0.75 4.62 4.49 1de3A1 PHE 108 HB2 0.28 0.03 -0.04 -0.04 3.15 3.38 1de3A1 PHE 108 HB3 0.30 0.03 -0.04 -0.04 3.06 3.31 1de3A1 PHE 108 HD2 0.37 0.22 -0.13 -0.04 7.28 7.69 1de3A1 PHE 108 HE2 0.19 0.00 -0.03 -0.04 7.38 7.50 1de3A1 PHE 108 HZ 0.14 0.08 -0.09 -0.04 7.32 7.40 1de3A1 ASP 109 H -0.70 0.08 -0.22 -0.55 8.40 7.01 1de3A1 ASP 109 HA -0.07 -0.04 0.82 -0.75 4.63 4.58 1de3A1 ASP 109 HB2 -0.35 0.10 0.09 -0.04 2.71 2.51 1de3A1 ASP 109 HB3 -0.44 -0.00 0.05 -0.04 2.70 2.28 1de3A1 SER 110 H -0.23 0.26 -0.45 -0.55 8.46 7.49 1de3A1 SER 110 HA -0.08 0.05 0.52 -0.75 4.49 4.22 1de3A1 SER 110 HB2 -0.18 -0.16 0.10 -0.04 3.95 3.67 1de3A1 SER 110 HB3 -0.10 0.15 0.20 -0.04 3.93 4.13 1de3A1 LYS 111 H -0.04 0.24 0.15 -0.55 8.42 8.22 1de3A1 LYS 111 HA -0.01 0.20 0.24 -0.75 4.32 4.00 1de3A1 LYS 111 HB2 -0.01 -0.02 0.17 -0.04 1.87 1.96 1de3A1 LYS 111 HB3 -0.01 -0.10 0.13 -0.04 1.79 1.77 1de3A1 LYS 111 HG2 -0.01 -0.03 -0.10 -0.04 1.46 1.28 1de3A1 LYS 111 HG3 -0.01 0.35 0.16 -0.04 1.46 1.92 1de3A1 LYS 111 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.64 1de3A1 LYS 111 HD3 -0.00 -0.07 -0.02 -0.04 1.68 1.55 1de3A1 LYS 111 HE2 -0.00 -0.04 -0.06 -0.04 2.99 2.85 1de3A1 LYS 111 HE3 -0.01 0.07 -0.01 -0.04 2.99 3.00 1de3A1 LYS 112 H -0.01 0.10 -0.02 -0.55 8.42 7.93 1de3A1 LYS 112 HA 0.00 0.04 0.60 -0.75 4.32 4.21 1de3A1 LYS 112 HB2 0.00 -0.02 0.00 -0.04 1.87 1.81 1de3A1 LYS 112 HB3 -0.00 0.08 -0.13 -0.04 1.79 1.69 1de3A1 LYS 112 HG2 -0.01 -0.03 -0.02 -0.04 1.46 1.37 1de3A1 LYS 112 HG3 -0.01 0.00 0.10 -0.04 1.46 1.51 1de3A1 LYS 112 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.63 1de3A1 LYS 112 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 1de3A1 LYS 112 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.90 1de3A1 LYS 112 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1de3A1 PRO 113 HA 0.01 0.10 0.28 -0.51 4.44 4.32 1de3A1 PRO 113 HB2 0.02 -0.01 0.00 -0.04 2.28 2.25 1de3A1 PRO 113 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 1de3A1 PRO 113 HG2 0.00 0.01 -0.03 -0.04 2.03 1.97 1de3A1 PRO 113 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 1de3A1 PRO 113 HD2 -0.01 0.08 0.33 -0.04 3.68 4.04 1de3A1 PRO 113 HD3 -0.00 0.08 0.07 -0.04 3.65 3.76 1de3A1 LYS 114 H 0.05 0.12 -0.13 -0.55 8.42 7.91 1de3A1 LYS 114 HA 0.09 0.05 0.56 -0.75 4.32 4.28 1de3A1 LYS 114 HB2 0.04 0.45 -0.20 -0.04 1.87 2.13 1de3A1 LYS 114 HB3 0.06 -0.13 0.10 -0.04 1.79 1.78 1de3A1 LYS 114 HG2 0.30 0.10 -0.04 -0.04 1.46 1.78 1de3A1 LYS 114 HG3 0.16 0.05 0.11 -0.04 1.46 1.73 1de3A1 LYS 114 HD2 0.00 0.01 0.09 -0.04 1.69 1.75 1de3A1 LYS 114 HD3 0.05 -0.10 0.03 -0.04 1.68 1.62 1de3A1 LYS 114 HE2 0.25 0.17 -0.05 -0.04 2.99 3.32 1de3A1 LYS 114 HE3 0.09 0.02 0.10 -0.04 2.99 3.16 1de3A1 GLU 115 H 0.18 0.08 0.06 -0.55 8.60 8.38 1de3A1 GLU 115 HA 0.11 -0.03 0.59 -0.75 4.29 4.20 1de3A1 GLU 115 HB2 0.15 -0.06 0.12 -0.04 2.09 2.26 1de3A1 GLU 115 HB3 0.34 0.02 0.03 -0.04 1.99 2.33 1de3A1 GLU 115 HG2 0.15 0.28 -0.03 -0.04 2.34 2.70 1de3A1 GLU 115 HG3 0.11 -0.08 0.11 -0.04 2.34 2.44 1de3A1 ASN 116 H 0.09 -0.02 0.17 -0.55 8.53 8.22 1de3A1 ASN 116 HA 0.05 0.09 0.40 -0.75 4.76 4.55 1de3A1 ASN 116 HB2 0.04 -0.10 0.19 -0.04 2.88 2.97 1de3A1 ASN 116 HB3 0.03 0.05 0.06 -0.04 2.79 2.89 1de3A1 ASN 116 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.95 1de3A1 ASN 116 HD22 -0.02 -0.04 -0.01 -0.04 7.74 7.63 1de3A1 PRO 117 HA -0.24 0.10 0.49 -0.51 4.44 4.28 1de3A1 PRO 117 HB2 -0.19 -0.00 0.20 -0.04 2.28 2.25 1de3A1 PRO 117 HB3 0.06 0.05 0.17 -0.04 2.02 2.26 1de3A1 PRO 117 HG2 -0.04 0.04 0.00 -0.04 2.03 1.99 1de3A1 PRO 117 HG3 0.10 0.05 0.10 -0.04 2.03 2.24 1de3A1 PRO 117 HD2 0.01 0.01 0.20 -0.04 3.68 3.85 1de3A1 PRO 117 HD3 0.07 0.20 0.18 -0.04 3.65 4.06 1de3A1 GLY 118 H -0.33 0.16 0.15 -0.55 8.43 7.87 1de3A1 GLY 118 HA2 -0.28 0.14 0.75 -0.51 4.01 4.10 1de3A1 GLY 118 HA3 -0.60 0.07 0.22 -0.51 4.01 3.20 1de3A1 PRO 119 HA -0.00 0.11 0.65 -0.51 4.44 4.68 1de3A1 PRO 119 HB2 0.02 -0.08 0.12 -0.04 2.28 2.30 1de3A1 PRO 119 HB3 -0.02 0.24 0.21 -0.04 2.02 2.41 1de3A1 PRO 119 HG2 0.02 -0.12 0.15 -0.04 2.03 2.05 1de3A1 PRO 119 HG3 -0.00 0.04 0.08 -0.04 2.03 2.10 1de3A1 PRO 119 HD2 -0.11 0.11 0.21 -0.04 3.68 3.85 1de3A1 PRO 119 HD3 -0.10 0.15 0.16 -0.04 3.65 3.83 1de3A1 ALA 120 H -0.12 0.06 0.06 -0.55 8.40 7.85 1de3A1 ALA 120 HA -0.26 0.18 0.51 -0.75 4.34 4.01 1de3A1 ALA 120 HB3 -0.89 -0.02 -0.06 -0.04 1.41 0.40 1de3A1 ARG 121 H -0.28 0.89 0.46 -0.55 8.46 8.98 1de3A1 ARG 121 HA -0.16 -0.13 0.96 -0.75 4.34 4.26 1de3A1 ARG 121 HB2 -0.30 -0.05 0.02 -0.04 1.90 1.52 1de3A1 ARG 121 HB3 -0.20 0.08 -0.19 -0.04 1.80 1.45 1de3A1 ARG 121 HG2 -0.20 0.06 -0.42 -0.04 1.67 1.06 1de3A1 ARG 121 HG3 -0.15 0.18 -0.11 -0.04 1.67 1.55 1de3A1 ARG 121 HD2 -0.14 -0.03 -0.22 -0.04 3.22 2.79 1de3A1 ARG 121 HD3 -0.30 -0.11 -0.25 -0.04 3.22 2.52 1de3A1 VAL 122 H 0.01 0.67 0.36 -0.55 8.24 8.72 1de3A1 VAL 122 HA -0.18 0.10 0.85 -0.75 4.13 4.14 1de3A1 VAL 122 HB 0.02 -0.10 0.08 -0.04 2.12 2.08 1de3A1 VAL 122 HG13 0.24 0.05 0.03 -0.04 0.97 1.26 1de3A1 VAL 122 HG23 0.09 0.00 -0.17 -0.04 0.95 0.83 1de3A1 ILE 123 H -0.31 0.74 0.46 -0.55 8.25 8.59 1de3A1 ILE 123 HA -0.30 0.42 1.05 -0.75 4.18 4.59 1de3A1 ILE 123 HB -0.40 -0.14 0.06 -0.04 1.89 1.36 1de3A1 ILE 123 HG12 -0.23 -0.01 -0.18 -0.04 1.49 1.03 1de3A1 ILE 123 HG13 0.03 -0.04 -0.13 -0.04 1.21 1.03 1de3A1 ILE 123 HG23 -0.19 0.03 -0.08 -0.04 0.93 0.65 1de3A1 ILE 123 HD13 -0.70 0.08 -0.24 -0.04 0.88 -0.02 1de3A1 TYR 124 H -0.52 0.57 0.24 -0.55 8.29 8.02 1de3A1 TYR 124 HA -0.24 0.03 0.49 -0.75 4.56 4.09 1de3A1 TYR 124 HB2 -0.03 -0.02 -0.34 -0.04 3.06 2.64 1de3A1 TYR 124 HB3 -0.12 -0.01 -0.32 -0.04 2.98 2.49 1de3A1 TYR 124 HD2 -0.05 0.02 -0.40 -0.04 7.15 6.68 1de3A1 TYR 124 HE2 0.02 0.00 -0.12 -0.04 6.85 6.72 1de3A1 THR 125 H -0.01 0.15 -0.10 -0.55 8.28 7.76 1de3A1 THR 125 HA -0.09 0.23 0.53 -0.75 4.39 4.32 1de3A1 THR 125 HB 0.02 0.09 -0.01 -0.04 4.32 4.38 1de3A1 THR 125 HG23 -0.04 0.03 -0.15 -0.04 1.22 1.03 1de3A1 TYR 126 H 0.03 0.29 0.02 -0.55 8.29 8.09 1de3A1 TYR 126 HA 0.01 0.03 0.30 -0.75 4.56 4.14 1de3A1 TYR 126 HB2 -0.11 0.15 -0.21 -0.04 3.06 2.84 1de3A1 TYR 126 HB3 -0.39 0.09 -0.30 -0.04 2.98 2.34 1de3A1 TYR 126 HD2 0.03 -0.11 -0.17 -0.04 7.15 6.86 1de3A1 TYR 126 HE2 0.14 -0.12 -0.07 -0.04 6.85 6.76 1de3A1 PRO 127 HA -0.06 0.13 0.22 -0.51 4.44 4.22 1de3A1 PRO 127 HB2 -0.11 0.06 0.07 -0.04 2.28 2.25 1de3A1 PRO 127 HB3 -0.34 0.07 0.09 -0.04 2.02 1.80 1de3A1 PRO 127 HG2 -0.19 0.00 0.08 -0.04 2.03 1.87 1de3A1 PRO 127 HG3 -0.29 0.06 0.07 -0.04 2.03 1.83 1de3A1 PRO 127 HD2 -0.29 0.07 0.45 -0.04 3.68 3.87 1de3A1 PRO 127 HD3 -0.83 0.21 -0.04 -0.04 3.65 2.95 1de3A1 ASN 128 H -0.10 0.18 -0.39 -0.55 8.53 7.67 1de3A1 ASN 128 HA -0.03 0.09 0.11 -0.75 4.76 4.18 1de3A1 ASN 128 HB2 -0.02 0.03 -0.07 -0.04 2.88 2.77 1de3A1 ASN 128 HB3 0.01 -0.19 -0.12 -0.04 2.79 2.46 1de3A1 ASN 128 HD21 -0.04 0.05 -0.03 -0.04 7.03 6.96 1de3A1 ASN 128 HD22 -0.03 0.02 -0.01 -0.04 7.74 7.67 1de3A1 LYS 129 H 0.08 0.01 -0.82 -0.55 8.42 7.14 1de3A1 LYS 129 HA 0.30 0.29 0.02 -0.75 4.32 4.17 1de3A1 LYS 129 HB2 0.01 0.21 -0.12 -0.04 1.87 1.94 1de3A1 LYS 129 HB3 0.08 -0.09 0.13 -0.04 1.79 1.87 1de3A1 LYS 129 HG2 0.40 0.03 -0.06 -0.04 1.46 1.79 1de3A1 LYS 129 HG3 0.19 -0.01 -0.18 -0.04 1.46 1.41 1de3A1 LYS 129 HD2 0.05 -0.01 -0.07 -0.04 1.69 1.62 1de3A1 LYS 129 HD3 -0.07 -0.05 -0.11 -0.04 1.68 1.41 1de3A1 LYS 129 HE2 -0.18 -0.06 -0.18 -0.04 2.99 2.52 1de3A1 LYS 129 HE3 0.25 -0.08 -0.09 -0.04 2.99 3.03 1de3A1 VAL 130 H 0.07 -0.08 -0.61 -0.55 8.24 7.07 1de3A1 VAL 130 HA 0.11 0.14 0.32 -0.75 4.13 3.94 1de3A1 VAL 130 HB 0.02 -0.14 0.05 -0.04 2.12 2.02 1de3A1 VAL 130 HG13 0.06 0.03 -0.09 -0.04 0.97 0.93 1de3A1 VAL 130 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 1de3A1 PHE 131 H 0.23 0.46 0.35 -0.55 8.34 8.83 1de3A1 PHE 131 HA -0.00 0.04 0.43 -0.75 4.62 4.33 1de3A1 PHE 131 HB2 -0.09 0.09 0.11 -0.04 3.15 3.22 1de3A1 PHE 131 HB3 -0.01 -0.04 0.14 -0.04 3.06 3.10 1de3A1 PHE 131 HD2 -0.08 0.02 -0.14 -0.04 7.28 7.04 1de3A1 PHE 131 HE2 -0.00 -0.03 -0.13 -0.04 7.38 7.18 1de3A1 PHE 131 HZ -1.49 -0.09 -0.13 -0.04 7.32 5.57 1de3A1 CYS 132 H -0.52 0.48 0.41 -0.55 8.50 8.32 1de3A1 CYS 132 HA -0.17 0.09 0.75 -0.75 4.58 4.49 1de3A1 CYS 132 HB2 -0.66 0.04 0.04 -0.04 2.97 2.35 1de3A1 CYS 132 HB3 -0.98 -0.01 0.05 -0.04 2.97 1.98 1de3A1 GLY 133 H -0.84 0.37 0.25 -0.55 8.43 7.67 1de3A1 GLY 133 HA2 -2.08 0.05 0.46 -0.51 4.01 1.93 1de3A1 GLY 133 HA3 -0.70 0.10 0.18 -0.51 4.01 3.08 1de3A1 ILE 134 H -1.07 0.25 0.12 -0.55 8.25 6.99 1de3A1 ILE 134 HA -0.33 0.33 1.05 -0.75 4.18 4.47 1de3A1 ILE 134 HB -0.14 -0.08 -0.02 -0.04 1.89 1.61 1de3A1 ILE 134 HG12 -0.18 0.01 -0.23 -0.04 1.49 1.04 1de3A1 ILE 134 HG13 -0.31 0.08 -0.15 -0.04 1.21 0.80 1de3A1 ILE 134 HG23 -0.30 0.02 -0.28 -0.04 0.93 0.32 1de3A1 ILE 134 HD13 -0.57 -0.04 -0.20 -0.04 0.88 0.03 1de3A1 ILE 135 H -0.23 0.83 0.35 -0.55 8.25 8.65 1de3A1 ILE 135 HA -0.08 0.10 0.89 -0.75 4.18 4.33 1de3A1 ILE 135 HB -0.17 -0.02 -0.26 -0.04 1.89 1.40 1de3A1 ILE 135 HG12 -0.33 0.04 -0.06 -0.04 1.49 1.09 1de3A1 ILE 135 HG13 -0.36 0.00 -0.05 -0.04 1.21 0.76 1de3A1 ILE 135 HG23 -0.02 -0.02 -0.26 -0.04 0.93 0.59 1de3A1 ILE 135 HD13 -0.56 -0.00 -0.12 -0.04 0.88 0.15 1de3A1 ALA 136 H -0.12 0.62 0.15 -0.55 8.40 8.50 1de3A1 ALA 136 HA -0.16 0.36 0.54 -0.75 4.34 4.32 1de3A1 ALA 136 HB3 -0.07 -0.01 -0.24 -0.04 1.41 1.04 1de3A1 HIS 137 H 0.19 0.23 -0.09 -0.55 8.41 8.21 1de3A1 HIS 137 HA -0.05 0.26 0.06 -0.75 4.63 4.15 1de3A1 HIS 137 HB2 -0.04 -0.02 -0.31 -0.04 3.26 2.86 1de3A1 HIS 137 HB3 -0.04 0.02 -0.39 -0.04 3.20 2.75 1de3A1 HIS 137 HD2 -0.09 -0.01 0.09 -0.04 6.97 6.92 1de3A1 HIS 137 HE1 -0.02 -0.01 -0.10 -0.04 7.75 7.58 1de3A1 THR 138 H 0.00 0.47 0.16 -0.55 8.28 8.37 1de3A1 THR 138 HA -0.00 0.23 0.39 -0.75 4.39 4.25 1de3A1 THR 138 HB -0.04 -0.04 0.09 -0.04 4.32 4.29 1de3A1 THR 138 HG23 -0.02 0.06 0.13 -0.04 1.22 1.35 1de3A1 LYS 139 H 0.02 0.05 -0.84 -0.55 8.42 7.10 1de3A1 LYS 139 HA -0.13 0.16 0.98 -0.75 4.32 4.58 1de3A1 LYS 139 HB2 -0.10 0.04 -0.01 -0.04 1.87 1.75 1de3A1 LYS 139 HB3 -0.04 -0.19 0.24 -0.04 1.79 1.75 1de3A1 LYS 139 HG2 -0.40 0.07 0.07 -0.04 1.46 1.16 1de3A1 LYS 139 HG3 -0.16 0.02 0.03 -0.04 1.46 1.31 1de3A1 LYS 139 HD2 0.01 0.03 -0.22 -0.04 1.69 1.48 1de3A1 LYS 139 HD3 0.01 0.05 -0.03 -0.04 1.68 1.67 1de3A1 LYS 139 HE2 -0.03 -0.02 0.05 -0.04 2.99 2.96 1de3A1 LYS 139 HE3 -0.01 -0.14 0.08 -0.04 2.99 2.87 1de3A1 GLU 140 H 0.02 0.15 0.04 -0.55 8.60 8.27 1de3A1 GLU 140 HA 0.06 0.03 0.33 -0.75 4.29 3.95 1de3A1 GLU 140 HB2 0.07 0.01 -0.25 -0.04 2.09 1.88 1de3A1 GLU 140 HB3 0.02 0.02 0.13 -0.04 1.99 2.12 1de3A1 GLU 140 HG2 0.20 0.18 0.27 -0.04 2.34 2.95 1de3A1 GLU 140 HG3 0.34 -0.03 0.02 -0.04 2.34 2.63 1de3A1 ASN 141 H -0.08 0.14 0.26 -0.55 8.53 8.31 1de3A1 ASN 141 HA -0.33 0.06 0.64 -0.75 4.76 4.38 1de3A1 ASN 141 HB2 -0.25 0.11 0.04 -0.04 2.88 2.74 1de3A1 ASN 141 HB3 -0.11 -0.02 -0.26 -0.04 2.79 2.36 1de3A1 ASN 141 HD21 -0.12 0.07 -0.13 -0.04 7.03 6.81 1de3A1 ASN 141 HD22 -0.08 -0.02 -0.04 -0.04 7.74 7.56 1de3A1 GLN 142 H -0.15 0.28 0.11 -0.55 8.47 8.17 1de3A1 GLN 142 HA -0.21 0.21 0.80 -0.75 4.36 4.40 1de3A1 GLN 142 HB2 -0.09 -0.07 -0.14 -0.04 2.15 1.81 1de3A1 GLN 142 HB3 -0.03 -0.04 0.06 -0.04 2.02 1.97 1de3A1 GLN 142 HG2 -0.02 -0.04 -0.02 -0.04 2.40 2.29 1de3A1 GLN 142 HG3 -0.06 0.09 0.16 -0.04 2.39 2.53 1de3A1 GLN 142 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1de3A1 GLN 142 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.62 1de3A1 GLY 143 H 0.00 0.30 0.20 -0.55 8.43 8.39 1de3A1 GLY 143 HA2 0.02 0.06 0.30 -0.51 4.01 3.88 1de3A1 GLY 143 HA3 0.01 -0.08 0.28 -0.51 4.01 3.71 1de3A1 GLU 144 H -0.00 0.06 0.09 -0.55 8.60 8.20 1de3A1 GLU 144 HA -0.01 0.06 0.34 -0.75 4.29 3.93 1de3A1 GLU 144 HB2 -0.03 -0.08 0.12 -0.04 2.09 2.06 1de3A1 GLU 144 HB3 -0.04 0.10 -0.07 -0.04 1.99 1.93 1de3A1 GLU 144 HG2 -0.04 0.05 0.02 -0.04 2.34 2.33 1de3A1 GLU 144 HG3 -0.03 0.04 0.06 -0.04 2.34 2.37 1de3A1 LEU 145 H -0.08 0.12 0.07 -0.55 8.37 7.93 1de3A1 LEU 145 HA -0.25 0.08 0.13 -0.75 4.35 3.56 1de3A1 LEU 145 HB2 -0.08 -0.03 0.09 -0.04 1.64 1.58 1de3A1 LEU 145 HB3 -0.23 -0.05 -0.15 -0.04 1.64 1.16 1de3A1 LEU 145 HG -0.89 0.10 -0.17 -0.04 1.64 0.64 1de3A1 LEU 145 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.83 1de3A1 LEU 145 HD23 -0.70 -0.02 -0.23 -0.04 0.89 -0.10 1de3A1 LYS 146 H -0.09 0.73 0.31 -0.55 8.42 8.82 1de3A1 LYS 146 HA -0.07 0.11 0.82 -0.75 4.32 4.42 1de3A1 LYS 146 HB2 -0.04 0.01 0.10 -0.04 1.87 1.90 1de3A1 LYS 146 HB3 -0.03 -0.05 0.16 -0.04 1.79 1.83 1de3A1 LYS 146 HG2 -0.03 0.17 -0.09 -0.04 1.46 1.46 1de3A1 LYS 146 HG3 -0.04 -0.01 0.05 -0.04 1.46 1.41 1de3A1 LYS 146 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 1de3A1 LYS 146 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 1de3A1 LYS 146 HE2 -0.02 0.11 -0.02 -0.04 2.99 3.02 1de3A1 LYS 146 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.90 1de3A1 LEU 147 H -0.09 0.17 -0.01 -0.55 8.37 7.89 1de3A1 LEU 147 HA -0.03 -0.02 0.64 -0.75 4.35 4.19 1de3A1 LEU 147 HB2 -0.26 -0.06 0.02 -0.04 1.64 1.30 1de3A1 LEU 147 HB3 -0.10 -0.02 0.15 -0.04 1.64 1.63 1de3A1 LEU 147 HG 0.20 0.34 -0.10 -0.04 1.64 2.04 1de3A1 LEU 147 HD13 0.15 -0.00 -0.12 -0.04 0.93 0.91 1de3A1 LEU 147 HD23 -0.03 0.00 0.02 -0.04 0.89 0.84 1de3A1 CYS 148 H 0.10 0.35 0.44 -0.55 8.50 8.85 1de3A1 CYS 148 HA 0.11 0.05 0.51 -0.75 4.58 4.49 1de3A1 CYS 148 HB2 0.53 -0.09 -0.13 -0.04 2.97 3.24 1de3A1 CYS 148 HB3 0.26 0.08 -0.35 -0.04 2.97 2.92 1de3A1 SER 149 H 0.10 0.57 0.29 -0.55 8.46 8.87 1de3A1 SER 149 HA -0.17 0.09 0.88 -0.75 4.49 4.53 1de3A1 SER 149 HB2 -0.15 0.00 0.09 -0.04 3.95 3.86 1de3A1 SER 149 HB3 -0.04 0.10 -0.08 -0.04 3.93 3.86 1de3A1 HIS 150 H -0.72 0.12 0.07 -0.55 8.41 7.34 1de3A1 HIS 150 HA -0.28 0.52 0.91 -0.75 4.63 5.03 1de3A1 HIS 150 HB2 -0.49 -0.18 -0.06 -0.04 3.26 2.50 1de3A1 HIS 150 HB3 -1.37 -0.05 -0.27 -0.04 3.20 1.46 1de3A1 HIS 150 HD2 -2.85 0.03 -0.02 -0.04 6.97 4.08 1de3A1 HIS 150 HE1 -0.10 0.02 0.01 -0.04 7.75 7.64