============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 2 0.840 12.486 4.909 3.516 -99.200 -91.000 PHE 6 1.000 17.463 7.337 6.859 -99.200 -91.000 HIS 8 0.900 9.843 10.870 13.131 -99.200 -91.000 TYR 10 0.840 20.850 10.642 10.379 -99.200 -91.000 TYR 18 0.840 20.247 8.340 24.806 -99.200 -91.000 HIS 28 0.900 21.677 -7.198 14.557 -99.200 -91.000 HIS 32 0.900 18.139 -5.476 12.591 -99.200 -91.000 HIS 40 0.900 3.196 1.652 15.981 -99.200 -91.000 TYR 41 0.840 -2.825 5.301 13.770 -99.200 -91.000 TYR 42 0.840 -4.178 -2.325 8.576 -99.200 -91.000 PHE 46 1.000 -2.384 0.144 2.535 -99.200 -91.000 PHE 57 1.000 10.176 -7.975 1.803 -99.200 -91.000 TYR 77 0.840 12.876 -4.434 11.174 -99.200 -91.000 TRP 85 1.040 23.336 -2.660 9.018 -99.200 -91.000 TRP6 85 1.020 25.168 -2.778 10.506 -99.200 -91.000 TYR 95 0.840 29.782 8.900 20.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s7zA1 THR 6 HA 0.07 0.15 0.13 -0.75 4.39 3.99 1s7zA1 THR 6 HB 0.05 -0.06 0.12 -0.04 4.32 4.39 1s7zA1 THR 6 HG23 0.03 0.04 0.04 -0.04 1.22 1.28 1s7zA1 TYR 7 H 0.16 0.24 0.13 -0.55 8.29 8.27 1s7zA1 TYR 7 HA 0.03 0.09 0.39 -0.75 4.56 4.32 1s7zA1 TYR 7 HB2 0.00 0.17 0.07 -0.04 3.06 3.26 1s7zA1 TYR 7 HB3 -0.01 0.17 0.08 -0.04 2.98 3.18 1s7zA1 TYR 7 HD2 -0.02 0.02 -0.07 -0.04 7.15 7.04 1s7zA1 TYR 7 HE2 -0.08 0.01 -0.04 -0.04 6.85 6.70 1s7zA1 ASN 8 H 0.08 0.10 -0.09 -0.55 8.53 8.08 1s7zA1 ASN 8 HA -0.04 0.08 0.37 -0.75 4.76 4.42 1s7zA1 ASN 8 HB2 0.01 -0.02 0.08 -0.04 2.88 2.90 1s7zA1 ASN 8 HB3 -0.01 0.02 -0.01 -0.04 2.79 2.75 1s7zA1 ASN 8 HD21 0.01 -0.00 -0.00 -0.04 7.03 7.00 1s7zA1 ASN 8 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 1s7zA1 ASN 9 H -0.05 0.16 -0.37 -0.55 8.53 7.72 1s7zA1 ASN 9 HA -0.16 0.01 0.32 -0.75 4.76 4.18 1s7zA1 ASN 9 HB2 -0.05 0.22 0.07 -0.04 2.88 3.08 1s7zA1 ASN 9 HB3 -0.15 -0.03 0.02 -0.04 2.79 2.58 1s7zA1 ASN 9 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.92 1s7zA1 ASN 9 HD22 -0.08 -0.02 -0.05 -0.04 7.74 7.55 1s7zA1 VAL 10 H -0.10 0.53 -0.06 -0.55 8.24 8.06 1s7zA1 VAL 10 HA 0.02 0.05 0.49 -0.75 4.13 3.93 1s7zA1 VAL 10 HB -0.17 0.01 0.15 -0.04 2.12 2.08 1s7zA1 VAL 10 HG13 -0.04 0.04 -0.13 -0.04 0.97 0.79 1s7zA1 VAL 10 HG23 0.03 0.04 0.03 -0.04 0.95 1.01 1s7zA1 PHE 11 H -0.27 0.75 -0.07 -0.55 8.34 8.20 1s7zA1 PHE 11 HA -0.26 0.03 0.36 -0.75 4.62 4.01 1s7zA1 PHE 11 HB2 -0.71 0.01 0.06 -0.04 3.15 2.47 1s7zA1 PHE 11 HB3 -0.30 0.06 0.10 -0.04 3.06 2.88 1s7zA1 PHE 11 HD2 -0.12 0.02 -0.10 -0.04 7.28 7.04 1s7zA1 PHE 11 HE2 -0.08 -0.01 -0.15 -0.04 7.38 7.09 1s7zA1 PHE 11 HZ 0.14 0.03 -0.12 -0.04 7.32 7.33 1s7zA1 ASP 12 H -0.13 0.50 -0.22 -0.55 8.40 8.00 1s7zA1 ASP 12 HA -0.24 -0.02 0.34 -0.75 4.63 3.96 1s7zA1 ASP 12 HB2 -0.24 0.11 0.13 -0.04 2.71 2.67 1s7zA1 ASP 12 HB3 -0.15 -0.07 0.03 -0.04 2.70 2.48 1s7zA1 HIS 13 H -0.19 0.43 -0.25 -0.55 8.41 7.85 1s7zA1 HIS 13 HA -0.07 -0.04 0.36 -0.75 4.63 4.13 1s7zA1 HIS 13 HB2 -0.10 0.18 0.19 -0.04 3.26 3.50 1s7zA1 HIS 13 HB3 -0.07 -0.02 0.02 -0.04 3.20 3.09 1s7zA1 HIS 13 HD2 -0.04 0.03 -0.02 -0.04 6.97 6.89 1s7zA1 HIS 13 HE1 -0.01 -0.07 -0.01 -0.04 7.75 7.62 1s7zA1 ALA 14 H -0.15 0.45 -0.12 -0.55 8.40 8.03 1s7zA1 ALA 14 HA -0.12 0.08 0.28 -0.75 4.34 3.82 1s7zA1 ALA 14 HB3 -0.24 -0.02 -0.02 -0.04 1.41 1.09 1s7zA1 TYR 15 H -0.42 0.61 -0.09 -0.55 8.29 7.84 1s7zA1 TYR 15 HA -0.34 -0.03 0.50 -0.75 4.56 3.94 1s7zA1 TYR 15 HB2 -1.01 0.01 0.09 -0.04 3.06 2.10 1s7zA1 TYR 15 HB3 -0.40 0.10 0.16 -0.04 2.98 2.80 1s7zA1 TYR 15 HD2 -0.08 0.04 -0.13 -0.04 7.15 6.94 1s7zA1 TYR 15 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.76 1s7zA1 GLU 16 H -0.01 0.52 -0.24 -0.55 8.60 8.32 1s7zA1 GLU 16 HA -0.04 -0.05 0.28 -0.75 4.29 3.73 1s7zA1 GLU 16 HB2 0.05 -0.03 0.10 -0.04 2.09 2.17 1s7zA1 GLU 16 HB3 0.01 0.18 0.19 -0.04 1.99 2.34 1s7zA1 GLU 16 HG2 0.02 -0.04 0.05 -0.04 2.34 2.34 1s7zA1 GLU 16 HG3 -0.01 -0.01 0.11 -0.04 2.34 2.39 1s7zA1 LEU 18 HA -0.20 -0.03 0.27 -0.75 4.35 3.64 1s7zA1 LEU 18 HB2 -0.25 0.11 0.11 -0.04 1.64 1.57 1s7zA1 LEU 18 HB3 -0.32 0.11 0.12 -0.04 1.64 1.51 1s7zA1 LEU 18 HG -0.26 -0.05 -0.24 -0.04 1.64 1.04 1s7zA1 LEU 18 HD13 -0.24 -0.02 -0.13 -0.04 0.93 0.50 1s7zA1 LEU 18 HD23 -0.27 -0.02 -0.07 -0.04 0.89 0.49 1s7zA1 LYS 19 H -0.29 0.67 -0.70 -0.55 8.42 7.55 1s7zA1 LYS 19 HA -0.25 -0.04 0.38 -0.75 4.32 3.65 1s7zA1 LYS 19 HB2 -0.20 0.17 0.14 -0.04 1.87 1.93 1s7zA1 LYS 19 HB3 -0.16 -0.07 -0.03 -0.04 1.79 1.49 1s7zA1 LYS 19 HG2 -0.26 -0.08 0.03 -0.04 1.46 1.11 1s7zA1 LYS 19 HG3 -0.57 0.16 -0.01 -0.04 1.46 1.01 1s7zA1 LYS 19 HD2 -0.06 -0.04 -0.05 -0.04 1.69 1.49 1s7zA1 LYS 19 HD3 -0.03 -0.00 -0.05 -0.04 1.68 1.56 1s7zA1 LYS 19 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.87 1s7zA1 LYS 19 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1s7zA1 GLU 20 H -0.23 0.63 0.31 -0.55 8.60 8.77 1s7zA1 GLU 20 HA -0.51 0.02 0.57 -0.75 4.29 3.62 1s7zA1 GLU 20 HB2 -0.22 0.04 0.06 -0.04 2.09 1.93 1s7zA1 GLU 20 HB3 -0.60 -0.07 0.02 -0.04 1.99 1.30 1s7zA1 GLU 20 HG2 -0.13 -0.09 0.07 -0.04 2.34 2.15 1s7zA1 GLU 20 HG3 -0.14 0.28 0.18 -0.04 2.34 2.62 1s7zA1 ASN 21 H -0.26 0.25 -0.19 -0.55 8.53 7.79 1s7zA1 ASN 21 HA -0.13 -0.02 0.31 -0.75 4.76 4.16 1s7zA1 ASN 21 HB2 -0.17 0.16 0.11 -0.04 2.88 2.94 1s7zA1 ASN 21 HB3 -0.10 -0.09 0.03 -0.04 2.79 2.59 1s7zA1 ASN 21 HD21 -0.07 0.00 0.09 -0.04 7.03 7.02 1s7zA1 ASN 21 HD22 -0.12 0.20 0.16 -0.04 7.74 7.94 1s7zA1 ILE 22 H -0.29 0.62 -0.29 -0.55 8.25 7.75 1s7zA1 ILE 22 HA -0.27 -0.06 0.47 -0.75 4.18 3.56 1s7zA1 ILE 22 HB -0.30 0.19 0.15 -0.04 1.89 1.88 1s7zA1 ILE 22 HG12 -0.19 -0.12 -0.05 -0.04 1.49 1.09 1s7zA1 ILE 22 HG13 -0.22 0.13 -0.02 -0.04 1.21 1.05 1s7zA1 ILE 22 HG23 -0.49 0.00 -0.08 -0.04 0.93 0.32 1s7zA1 ILE 22 HD13 -0.17 -0.02 -0.19 -0.04 0.88 0.46 1s7zA1 ARG 23 H -0.41 0.47 -0.08 -0.55 8.46 7.88 1s7zA1 ARG 23 HA -0.47 0.02 0.49 -0.75 4.34 3.63 1s7zA1 ARG 23 HB2 -0.17 0.02 0.15 -0.04 1.90 1.86 1s7zA1 ARG 23 HB3 -0.37 0.09 0.20 -0.04 1.80 1.68 1s7zA1 ARG 23 HG2 0.07 -0.02 -0.15 -0.04 1.67 1.53 1s7zA1 ARG 23 HG3 0.10 -0.01 0.05 -0.04 1.67 1.77 1s7zA1 ARG 23 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.21 1s7zA1 ARG 23 HD3 0.09 -0.05 -0.01 -0.04 3.22 3.21 1s7zA1 TYR 24 H -0.41 0.61 -0.02 -0.55 8.29 7.92 1s7zA1 TYR 24 HA -0.04 0.02 0.35 -0.75 4.56 4.14 1s7zA1 TYR 24 HB2 -0.06 0.03 0.04 -0.04 3.06 3.02 1s7zA1 TYR 24 HB3 -0.04 -0.06 0.04 -0.04 2.98 2.88 1s7zA1 TYR 24 HD2 -0.04 -0.01 -0.10 -0.04 7.15 6.96 1s7zA1 TYR 24 HE2 -0.03 -0.02 -0.04 -0.04 6.85 6.71 1s7zA1 ASP 25 H -0.07 0.43 -0.35 -0.55 8.40 7.86 1s7zA1 ASP 25 HA 0.02 0.22 1.03 -0.75 4.63 5.14 1s7zA1 ASP 25 HB2 -0.05 0.08 0.01 -0.04 2.71 2.71 1s7zA1 ASP 25 HB3 -0.01 -0.08 0.13 -0.04 2.70 2.71 1s7zA1 ASP 26 H -0.09 0.34 -0.26 -0.55 8.40 7.84 1s7zA1 ASP 26 HA -0.09 0.07 0.30 -0.75 4.63 4.16 1s7zA1 ASP 26 HB2 0.08 0.03 -0.04 -0.04 2.71 2.74 1s7zA1 ASP 26 HB3 0.04 0.05 -0.17 -0.04 2.70 2.58 1s7zA1 ILE 27 H -0.25 0.42 0.05 -0.55 8.25 7.92 1s7zA1 ILE 27 HA -0.02 0.05 0.45 -0.75 4.18 3.91 1s7zA1 ILE 27 HB -0.14 -0.02 0.07 -0.04 1.89 1.77 1s7zA1 ILE 27 HG12 -0.04 0.03 -0.08 -0.04 1.49 1.36 1s7zA1 ILE 27 HG13 -0.11 0.05 -0.12 -0.04 1.21 0.98 1s7zA1 ILE 27 HG23 -0.03 -0.05 -0.14 -0.04 0.93 0.67 1s7zA1 ILE 27 HD13 -0.09 -0.01 -0.09 -0.04 0.88 0.66 1s7zA1 ARG 28 H 0.03 0.02 0.23 -0.55 8.46 8.20 1s7zA1 ARG 28 HA 0.11 0.31 1.03 -0.75 4.34 5.03 1s7zA1 ARG 28 HB2 0.06 -0.05 0.04 -0.04 1.90 1.90 1s7zA1 ARG 28 HB3 0.07 -0.03 0.11 -0.04 1.80 1.90 1s7zA1 ARG 28 HG2 0.18 0.10 -0.32 -0.04 1.67 1.59 1s7zA1 ARG 28 HG3 0.09 0.21 -0.13 -0.04 1.67 1.80 1s7zA1 ARG 28 HD2 0.05 -0.04 -0.01 -0.04 3.22 3.18 1s7zA1 ARG 28 HD3 0.05 -0.05 -0.01 -0.04 3.22 3.17 1s7zA1 ASP 29 H 0.04 0.11 0.12 -0.55 8.40 8.12 1s7zA1 ASP 29 HA 0.06 0.21 0.89 -0.75 4.63 5.04 1s7zA1 ASP 29 HB2 0.05 0.12 -0.17 -0.04 2.71 2.67 1s7zA1 ASP 29 HB3 0.05 -0.02 0.04 -0.04 2.70 2.74 1s7zA1 THR 30 H 0.09 0.24 0.13 -0.55 8.28 8.20 1s7zA1 THR 30 HA 0.17 0.14 0.40 -0.75 4.39 4.34 1s7zA1 THR 30 HB 0.42 0.03 0.10 -0.04 4.32 4.83 1s7zA1 THR 30 HG23 0.17 0.03 0.01 -0.04 1.22 1.39 1s7zA1 ASP 31 H 0.10 0.09 -0.36 -0.55 8.40 7.68 1s7zA1 ASP 31 HA 0.16 0.14 0.41 -0.75 4.63 4.58 1s7zA1 ASP 31 HB2 0.06 -0.04 0.07 -0.04 2.71 2.76 1s7zA1 ASP 31 HB3 0.06 0.06 -0.01 -0.04 2.70 2.78 1s7zA1 ASP 32 H 0.11 0.39 -0.61 -0.55 8.40 7.75 1s7zA1 ASP 32 HA 0.08 0.17 0.81 -0.75 4.63 4.93 1s7zA1 ASP 32 HB2 0.04 0.06 0.09 -0.04 2.71 2.86 1s7zA1 ASP 32 HB3 0.03 0.05 0.18 -0.04 2.70 2.92 1s7zA1 LEU 33 H 0.18 0.37 -0.13 -0.55 8.37 8.25 1s7zA1 LEU 33 HA -0.06 0.22 0.76 -0.75 4.35 4.52 1s7zA1 LEU 33 HB2 0.06 0.10 0.17 -0.04 1.64 1.93 1s7zA1 LEU 33 HB3 -0.48 0.01 -0.03 -0.04 1.64 1.10 1s7zA1 LEU 33 HG -0.04 0.01 -0.16 -0.04 1.64 1.41 1s7zA1 LEU 33 HD13 -0.13 0.00 -0.05 -0.04 0.93 0.71 1s7zA1 LEU 33 HD23 -0.16 0.03 -0.07 -0.04 0.89 0.65 1s7zA1 HIS 34 H 0.30 0.13 -0.09 -0.55 8.41 8.21 1s7zA1 HIS 34 HA 0.20 0.07 0.27 -0.75 4.63 4.43 1s7zA1 HIS 34 HB2 0.35 0.04 0.09 -0.04 3.26 3.70 1s7zA1 HIS 34 HB3 0.14 -0.02 0.07 -0.04 3.20 3.34 1s7zA1 HIS 34 HD2 0.37 0.00 0.00 -0.04 6.97 7.30 1s7zA1 HIS 34 HE1 -0.25 0.02 -0.06 -0.04 7.75 7.41 1s7zA1 ASP 35 H 0.18 0.12 -0.18 -0.55 8.40 7.97 1s7zA1 ASP 35 HA 0.06 0.06 0.47 -0.75 4.63 4.47 1s7zA1 ASP 35 HB2 0.07 0.02 0.02 -0.04 2.71 2.79 1s7zA1 ASP 35 HB3 0.06 0.06 -0.02 -0.04 2.70 2.76 1s7zA1 ALA 36 H -0.05 0.08 -0.28 -0.55 8.40 7.61 1s7zA1 ALA 36 HA -0.07 0.08 0.44 -0.75 4.34 4.04 1s7zA1 ALA 36 HB3 -0.13 0.01 0.04 -0.04 1.41 1.28 1s7zA1 ILE 37 H -0.27 0.40 -0.18 -0.55 8.25 7.65 1s7zA1 ILE 37 HA -0.34 0.07 0.44 -0.75 4.18 3.60 1s7zA1 ILE 37 HB -0.63 0.06 0.12 -0.04 1.89 1.39 1s7zA1 ILE 37 HG12 -0.56 0.02 -0.05 -0.04 1.49 0.86 1s7zA1 ILE 37 HG13 -0.57 0.02 -0.02 -0.04 1.21 0.59 1s7zA1 ILE 37 HG23 -0.72 -0.01 -0.11 -0.04 0.93 0.05 1s7zA1 ILE 37 HD13 -1.65 -0.03 -0.12 -0.04 0.88 -0.97 1s7zA1 HIS 38 H -0.11 0.42 -0.08 -0.55 8.41 8.09 1s7zA1 HIS 38 HA -0.20 -0.00 0.25 -0.75 4.63 3.92 1s7zA1 HIS 38 HB2 -0.16 0.09 0.17 -0.04 3.26 3.31 1s7zA1 HIS 38 HB3 0.05 -0.05 0.12 -0.04 3.20 3.28 1s7zA1 HIS 38 HD2 -0.70 0.25 0.10 -0.04 6.97 6.58 1s7zA1 HIS 38 HE1 0.20 -0.03 -0.02 -0.04 7.75 7.87 1s7zA1 ALA 40 HA -0.08 -0.08 0.33 -0.75 4.34 3.75 1s7zA1 ALA 40 HB3 -0.17 0.08 0.16 -0.04 1.41 1.44 1s7zA1 ALA 41 H -0.19 0.71 -0.44 -0.55 8.40 7.93 1s7zA1 ALA 41 HA -0.13 -0.00 0.54 -0.75 4.34 3.99 1s7zA1 ALA 41 HB3 -0.43 0.00 0.06 -0.04 1.41 1.00 1s7zA1 ASP 42 H 0.06 0.59 0.35 -0.55 8.40 8.86 1s7zA1 ASP 42 HA 0.21 -0.01 0.42 -0.75 4.63 4.50 1s7zA1 ASP 42 HB2 0.22 0.21 0.16 -0.04 2.71 3.25 1s7zA1 ASP 42 HB3 0.08 -0.02 -0.06 -0.04 2.70 2.66 1s7zA1 ASN 43 H 0.00 0.16 -0.24 -0.55 8.53 7.91 1s7zA1 ASN 43 HA -0.00 0.07 0.63 -0.75 4.76 4.70 1s7zA1 ASN 43 HB2 -0.03 0.15 0.06 -0.04 2.88 3.01 1s7zA1 ASN 43 HB3 -0.02 -0.05 0.06 -0.04 2.79 2.74 1s7zA1 ASN 43 HD21 0.00 -0.06 -0.04 -0.04 7.03 6.90 1s7zA1 ASN 43 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.72 1s7zA1 ALA 44 H -0.04 0.30 -0.46 -0.55 8.40 7.65 1s7zA1 ALA 44 HA -0.06 0.07 0.62 -0.75 4.34 4.22 1s7zA1 ALA 44 HB3 -0.05 0.00 0.05 -0.04 1.41 1.37 1s7zA1 VAL 45 H -0.03 0.33 -0.07 -0.55 8.24 7.92 1s7zA1 VAL 45 HA -0.02 -0.02 0.33 -0.75 4.13 3.67 1s7zA1 VAL 45 HB -0.03 -0.01 0.03 -0.04 2.12 2.07 1s7zA1 VAL 45 HG13 0.12 0.05 0.02 -0.04 0.97 1.12 1s7zA1 VAL 45 HG23 -0.07 0.03 0.01 -0.04 0.95 0.88 1s7zA1 PRO 46 HA -0.12 0.08 0.37 -0.51 4.44 4.25 1s7zA1 PRO 46 HB2 0.02 -0.11 -0.19 -0.04 2.28 1.96 1s7zA1 PRO 46 HB3 0.03 0.03 0.01 -0.04 2.02 2.05 1s7zA1 PRO 46 HG2 0.00 -0.04 -0.10 -0.04 2.03 1.84 1s7zA1 PRO 46 HG3 0.03 0.10 -0.06 -0.04 2.03 2.06 1s7zA1 PRO 46 HD2 -0.01 0.04 0.18 -0.04 3.68 3.85 1s7zA1 PRO 46 HD3 -0.00 0.21 0.20 -0.04 3.65 4.02 1s7zA1 HIS 47 H -0.04 0.03 0.16 -0.55 8.41 8.02 1s7zA1 HIS 47 HA -0.05 0.32 0.98 -0.75 4.63 5.13 1s7zA1 HIS 47 HB2 -0.39 -0.08 0.12 -0.04 3.26 2.87 1s7zA1 HIS 47 HB3 -0.23 -0.05 0.01 -0.04 3.20 2.89 1s7zA1 HIS 47 HD2 -0.13 -0.05 0.02 -0.04 6.97 6.77 1s7zA1 HIS 47 HE1 -0.04 -0.00 -0.04 -0.04 7.75 7.62 1s7zA1 TYR 48 H 0.06 0.05 0.10 -0.55 8.29 7.95 1s7zA1 TYR 48 HA 0.13 0.15 0.52 -0.75 4.56 4.61 1s7zA1 TYR 48 HB2 0.08 -0.03 0.14 -0.04 3.06 3.21 1s7zA1 TYR 48 HB3 0.08 -0.10 0.04 -0.04 2.98 2.97 1s7zA1 TYR 48 HD2 0.05 0.00 0.05 -0.04 7.15 7.21 1s7zA1 TYR 48 HE2 0.02 0.04 0.01 -0.04 6.85 6.88 1s7zA1 TYR 49 H 0.42 0.19 0.20 -0.55 8.29 8.54 1s7zA1 TYR 49 HA -0.12 0.13 0.33 -0.75 4.56 4.14 1s7zA1 TYR 49 HB2 0.12 -0.03 0.14 -0.04 3.06 3.26 1s7zA1 TYR 49 HB3 0.02 0.03 0.04 -0.04 2.98 3.02 1s7zA1 TYR 49 HD2 0.11 0.04 0.07 -0.04 7.15 7.32 1s7zA1 TYR 49 HE2 0.05 0.03 0.03 -0.04 6.85 6.92 1s7zA1 ALA 50 H 0.24 0.07 -0.21 -0.55 8.40 7.94 1s7zA1 ALA 50 HA 0.36 0.09 0.25 -0.75 4.34 4.29 1s7zA1 ALA 50 HB3 0.12 0.02 0.04 -0.04 1.41 1.55 1s7zA1 ASP 51 H 0.19 0.12 -0.31 -0.55 8.40 7.85 1s7zA1 ASP 51 HA 0.11 0.11 0.47 -0.75 4.63 4.56 1s7zA1 ASP 51 HB2 0.15 0.01 0.04 -0.04 2.71 2.87 1s7zA1 ASP 51 HB3 0.10 0.09 -0.00 -0.04 2.70 2.85 1s7zA1 ILE 52 H 0.04 0.37 -0.22 -0.55 8.25 7.90 1s7zA1 ILE 52 HA -0.01 0.08 0.44 -0.75 4.18 3.93 1s7zA1 ILE 52 HB -0.27 0.03 0.11 -0.04 1.89 1.73 1s7zA1 ILE 52 HG12 -0.07 0.04 -0.07 -0.04 1.49 1.35 1s7zA1 ILE 52 HG13 -0.03 -0.03 -0.25 -0.04 1.21 0.86 1s7zA1 ILE 52 HG23 -0.22 0.00 -0.19 -0.04 0.93 0.48 1s7zA1 ILE 52 HD13 -0.12 -0.00 -0.17 -0.04 0.88 0.54 1s7zA1 PHE 53 H -0.05 0.54 -0.07 -0.55 8.34 8.21 1s7zA1 PHE 53 HA 0.03 0.04 0.41 -0.75 4.62 4.34 1s7zA1 PHE 53 HB2 0.06 0.05 0.09 -0.04 3.15 3.31 1s7zA1 PHE 53 HB3 0.04 -0.01 0.01 -0.04 3.06 3.06 1s7zA1 PHE 53 HD2 0.06 0.01 -0.08 -0.04 7.28 7.23 1s7zA1 PHE 53 HE2 0.09 -0.05 -0.05 -0.04 7.38 7.34 1s7zA1 PHE 53 HZ 0.03 -0.07 -0.02 -0.04 7.32 7.22 1s7zA1 SER 54 H 0.16 0.30 -0.27 -0.55 8.46 8.11 1s7zA1 SER 54 HA 0.10 0.01 0.36 -0.75 4.49 4.21 1s7zA1 SER 54 HB2 0.10 -0.02 0.10 -0.04 3.95 4.09 1s7zA1 SER 54 HB3 0.09 0.02 0.10 -0.04 3.93 4.10 1s7zA1 VAL 55 H 0.09 0.41 -0.35 -0.55 8.24 7.84 1s7zA1 VAL 55 HA 0.10 -0.14 0.27 -0.75 4.13 3.61 1s7zA1 VAL 55 HB 0.07 0.18 0.15 -0.04 2.12 2.48 1s7zA1 VAL 55 HG13 0.19 -0.04 0.02 -0.04 0.97 1.09 1s7zA1 VAL 55 HG23 0.07 -0.00 -0.13 -0.04 0.95 0.85 1s7zA1 ALA 57 HA 0.03 -0.14 0.32 -0.75 4.34 3.79 1s7zA1 ALA 57 HB3 0.05 -0.01 0.07 -0.04 1.41 1.47 1s7zA1 SER 58 H 0.05 0.52 -0.39 -0.55 8.46 8.10 1s7zA1 SER 58 HA 0.03 0.12 0.85 -0.75 4.49 4.73 1s7zA1 SER 58 HB2 0.06 -0.23 0.25 -0.04 3.95 3.99 1s7zA1 SER 58 HB3 0.05 0.09 0.07 -0.04 3.93 4.10 1s7zA1 GLU 59 H 0.03 0.05 0.21 -0.55 8.60 8.35 1s7zA1 GLU 59 HA -0.01 0.04 0.56 -0.75 4.29 4.13 1s7zA1 GLU 59 HB2 0.00 0.02 0.06 -0.04 2.09 2.13 1s7zA1 GLU 59 HB3 0.01 0.03 0.16 -0.04 1.99 2.15 1s7zA1 GLU 59 HG2 0.05 -0.08 0.22 -0.04 2.34 2.49 1s7zA1 GLU 59 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 1s7zA1 GLY 60 H -0.06 0.12 0.19 -0.55 8.43 8.12 1s7zA1 GLY 60 HA2 -0.10 -0.03 0.31 -0.51 4.01 3.67 1s7zA1 GLY 60 HA3 -0.07 0.16 0.77 -0.51 4.01 4.36 1s7zA1 ILE 61 H -0.16 0.38 0.01 -0.55 8.25 7.93 1s7zA1 ILE 61 HA -0.31 0.06 0.78 -0.75 4.18 3.96 1s7zA1 ILE 61 HB -0.91 0.01 -0.25 -0.04 1.89 0.70 1s7zA1 ILE 61 HG12 -0.20 0.14 -0.13 -0.04 1.49 1.26 1s7zA1 ILE 61 HG13 -0.33 -0.04 0.09 -0.04 1.21 0.89 1s7zA1 ILE 61 HG23 -0.12 0.00 -0.09 -0.04 0.93 0.68 1s7zA1 ILE 61 HD13 -0.12 -0.01 -0.15 -0.04 0.88 0.56 1s7zA1 ASP 62 H -0.15 0.12 0.10 -0.55 8.40 7.92 1s7zA1 ASP 62 HA -0.08 0.28 0.84 -0.75 4.63 4.92 1s7zA1 ASP 62 HB2 -0.08 0.06 0.05 -0.04 2.71 2.70 1s7zA1 ASP 62 HB3 -0.05 -0.14 0.15 -0.04 2.70 2.62 1s7zA1 LEU 63 H -0.04 0.10 0.10 -0.55 8.37 7.98 1s7zA1 LEU 63 HA -0.09 0.18 0.41 -0.75 4.35 4.11 1s7zA1 LEU 63 HB2 -0.01 0.04 0.06 -0.04 1.64 1.69 1s7zA1 LEU 63 HB3 -0.00 -0.04 0.04 -0.04 1.64 1.59 1s7zA1 LEU 63 HG 0.04 -0.02 -0.12 -0.04 1.64 1.50 1s7zA1 LEU 63 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 1s7zA1 LEU 63 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.86 1s7zA1 GLU 64 H -0.04 -0.02 -0.17 -0.55 8.60 7.82 1s7zA1 GLU 64 HA 0.08 0.07 0.51 -0.75 4.29 4.20 1s7zA1 GLU 64 HB2 -0.01 -0.03 -0.03 -0.04 2.09 1.98 1s7zA1 GLU 64 HB3 0.04 0.11 -0.08 -0.04 1.99 2.03 1s7zA1 GLU 64 HG2 0.02 0.03 -0.02 -0.04 2.34 2.32 1s7zA1 GLU 64 HG3 0.03 0.02 -0.02 -0.04 2.34 2.33 1s7zA1 PHE 65 H 0.35 0.10 0.11 -0.55 8.34 8.35 1s7zA1 PHE 65 HA 0.01 0.14 0.63 -0.75 4.62 4.65 1s7zA1 PHE 65 HB2 0.02 -0.04 -0.06 -0.04 3.15 3.02 1s7zA1 PHE 65 HB3 0.03 -0.04 -0.29 -0.04 3.06 2.71 1s7zA1 PHE 65 HD2 0.03 -0.06 -0.00 -0.04 7.28 7.21 1s7zA1 PHE 65 HE2 0.03 0.07 -0.18 -0.04 7.38 7.26 1s7zA1 PHE 65 HZ 0.02 0.17 -0.07 -0.04 7.32 7.39 1s7zA1 GLU 66 H 0.11 0.15 0.11 -0.55 8.60 8.42 1s7zA1 GLU 66 HA 0.06 0.14 0.54 -0.75 4.29 4.27 1s7zA1 GLU 66 HB2 0.03 0.06 0.07 -0.04 2.09 2.21 1s7zA1 GLU 66 HB3 0.07 -0.03 0.12 -0.04 1.99 2.11 1s7zA1 GLU 66 HG2 0.03 0.02 -0.02 -0.04 2.34 2.33 1s7zA1 GLU 66 HG3 0.04 -0.02 -0.15 -0.04 2.34 2.17 1s7zA1 ASP 67 H 0.16 0.15 0.01 -0.55 8.40 8.18 1s7zA1 ASP 67 HA 0.06 0.15 0.75 -0.75 4.63 4.84 1s7zA1 ASP 67 HB2 0.07 0.09 -0.02 -0.04 2.71 2.80 1s7zA1 ASP 67 HB3 0.11 0.02 0.13 -0.04 2.70 2.92 1s7zA1 SER 68 H 0.03 0.24 0.04 -0.55 8.46 8.23 1s7zA1 SER 68 HA -0.12 0.11 0.27 -0.75 4.49 3.99 1s7zA1 SER 68 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.96 1s7zA1 SER 68 HB3 -0.06 0.04 0.03 -0.04 3.93 3.89 1s7zA1 GLY 69 H 0.01 0.01 -0.35 -0.55 8.43 7.55 1s7zA1 GLY 69 HA2 -0.02 0.09 0.50 -0.51 4.01 4.06 1s7zA1 GLY 69 HA3 0.01 0.00 0.22 -0.51 4.01 3.73 1s7zA1 LEU 70 H 0.03 0.43 -0.40 -0.55 8.37 7.89 1s7zA1 LEU 70 HA 0.07 0.19 0.66 -0.75 4.35 4.51 1s7zA1 LEU 70 HB2 0.26 0.04 0.11 -0.04 1.64 2.01 1s7zA1 LEU 70 HB3 0.24 0.04 0.09 -0.04 1.64 1.97 1s7zA1 LEU 70 HG 0.19 0.04 -0.05 -0.04 1.64 1.77 1s7zA1 LEU 70 HD13 0.11 -0.04 -0.20 -0.04 0.93 0.75 1s7zA1 LEU 70 HD23 0.22 -0.01 0.01 -0.04 0.89 1.07 1s7zA1 PRO 72 HA -0.06 -0.07 0.19 -0.51 4.44 3.98 1s7zA1 PRO 72 HB2 -0.03 -0.08 -0.29 -0.04 2.28 1.84 1s7zA1 PRO 72 HB3 -0.03 0.01 -0.05 -0.04 2.02 1.91 1s7zA1 PRO 72 HG2 -0.02 -0.09 -0.01 -0.04 2.03 1.86 1s7zA1 PRO 72 HG3 -0.01 0.03 -0.03 -0.04 2.03 1.97 1s7zA1 PRO 72 HD2 -0.08 -0.02 -0.11 -0.04 3.68 3.43 1s7zA1 PRO 72 HD3 -0.02 0.15 1.43 -0.04 3.65 5.16 1s7zA1 ASP 73 H -0.05 0.14 0.04 -0.55 8.40 7.99 1s7zA1 ASP 73 HA -0.04 0.09 0.62 -0.75 4.63 4.54 1s7zA1 ASP 73 HB2 -0.04 0.02 0.12 -0.04 2.71 2.77 1s7zA1 ASP 73 HB3 -0.03 -0.02 0.22 -0.04 2.70 2.84 1s7zA1 THR 74 H -0.02 0.43 0.18 -0.55 8.28 8.33 1s7zA1 THR 74 HA -0.01 0.11 0.69 -0.75 4.39 4.43 1s7zA1 THR 74 HB -0.01 0.12 -0.38 -0.04 4.32 4.00 1s7zA1 THR 74 HG23 -0.01 0.07 -0.21 -0.04 1.22 1.03 1s7zA1 LYS 75 H 0.00 0.16 0.13 -0.55 8.42 8.16 1s7zA1 LYS 75 HA 0.01 0.18 0.64 -0.75 4.32 4.40 1s7zA1 LYS 75 HB2 0.01 -0.01 0.07 -0.04 1.87 1.91 1s7zA1 LYS 75 HB3 0.01 0.02 0.10 -0.04 1.79 1.88 1s7zA1 LYS 75 HG2 0.01 0.05 0.00 -0.04 1.46 1.48 1s7zA1 LYS 75 HG3 0.00 -0.04 -0.03 -0.04 1.46 1.35 1s7zA1 LYS 75 HD2 0.01 0.03 -0.00 -0.04 1.69 1.68 1s7zA1 LYS 75 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1s7zA1 LYS 75 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1s7zA1 LYS 75 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1s7zA1 ASP 76 H 0.00 0.06 -0.13 -0.55 8.40 7.78 1s7zA1 ASP 76 HA 0.02 0.11 0.62 -0.75 4.63 4.62 1s7zA1 ASP 76 HB2 -0.00 0.04 0.15 -0.04 2.71 2.86 1s7zA1 ASP 76 HB3 -0.01 -0.11 0.06 -0.04 2.70 2.60 1s7zA1 VAL 77 H 0.02 0.29 0.22 -0.55 8.24 8.22 1s7zA1 VAL 77 HA 0.02 0.12 0.29 -0.75 4.13 3.80 1s7zA1 VAL 77 HB 0.05 -0.04 0.15 -0.04 2.12 2.24 1s7zA1 VAL 77 HG13 0.08 0.02 -0.10 -0.04 0.97 0.93 1s7zA1 VAL 77 HG23 0.04 0.05 0.08 -0.04 0.95 1.09 1s7zA1 ILE 78 H -0.10 0.09 -0.15 -0.55 8.25 7.54 1s7zA1 ILE 78 HA -0.27 0.10 0.36 -0.75 4.18 3.61 1s7zA1 ILE 78 HB -0.56 -0.03 0.10 -0.04 1.89 1.36 1s7zA1 ILE 78 HG12 -1.47 -0.00 0.02 -0.04 1.49 0.01 1s7zA1 ILE 78 HG13 -0.50 0.05 0.05 -0.04 1.21 0.77 1s7zA1 ILE 78 HG23 -0.35 0.00 -0.09 -0.04 0.93 0.45 1s7zA1 ILE 78 HD13 -0.81 0.01 0.03 -0.04 0.88 0.07 1s7zA1 ARG 79 H -0.07 0.19 -0.32 -0.55 8.46 7.71 1s7zA1 ARG 79 HA -0.05 0.09 0.41 -0.75 4.34 4.03 1s7zA1 ARG 79 HB2 -0.02 0.14 0.07 -0.04 1.90 2.06 1s7zA1 ARG 79 HB3 -0.02 0.04 0.00 -0.04 1.80 1.78 1s7zA1 ARG 79 HG2 -0.03 -0.12 0.01 -0.04 1.67 1.49 1s7zA1 ARG 79 HG3 -0.01 -0.00 0.01 -0.04 1.67 1.62 1s7zA1 ARG 79 HD2 -0.02 0.05 -0.00 -0.04 3.22 3.21 1s7zA1 ARG 79 HD3 -0.04 0.01 -0.07 -0.04 3.22 3.08 1s7zA1 ILE 80 H -0.00 0.28 -0.18 -0.55 8.25 7.80 1s7zA1 ILE 80 HA 0.11 0.11 0.50 -0.75 4.18 4.15 1s7zA1 ILE 80 HB 0.04 0.14 0.19 -0.04 1.89 2.22 1s7zA1 ILE 80 HG12 0.01 0.11 0.06 -0.04 1.49 1.63 1s7zA1 ILE 80 HG13 0.01 -0.04 -0.03 -0.04 1.21 1.10 1s7zA1 ILE 80 HG23 0.17 -0.00 -0.11 -0.04 0.93 0.95 1s7zA1 ILE 80 HD13 0.02 -0.00 -0.03 -0.04 0.88 0.82 1s7zA1 LEU 81 H -0.01 0.45 -0.09 -0.55 8.37 8.18 1s7zA1 LEU 81 HA 0.00 0.06 0.47 -0.75 4.35 4.12 1s7zA1 LEU 81 HB2 -0.14 0.02 0.09 -0.04 1.64 1.57 1s7zA1 LEU 81 HB3 -0.07 0.05 -0.03 -0.04 1.64 1.54 1s7zA1 LEU 81 HG 0.01 0.11 0.04 -0.04 1.64 1.76 1s7zA1 LEU 81 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.82 1s7zA1 LEU 81 HD23 0.05 0.00 -0.05 -0.04 0.89 0.85 1s7zA1 GLN 82 H -0.05 0.48 -0.12 -0.55 8.47 8.24 1s7zA1 GLN 82 HA -0.01 0.05 0.47 -0.75 4.36 4.11 1s7zA1 GLN 82 HB2 -0.07 0.02 0.11 -0.04 2.15 2.17 1s7zA1 GLN 82 HB3 -0.03 0.03 0.14 -0.04 2.02 2.13 1s7zA1 GLN 82 HG2 -0.00 -0.02 -0.16 -0.04 2.40 2.17 1s7zA1 GLN 82 HG3 -0.01 -0.01 0.08 -0.04 2.39 2.41 1s7zA1 GLN 82 HE21 -0.05 -0.04 -0.04 -0.04 6.97 6.79 1s7zA1 GLN 82 HE22 -0.07 0.16 -0.00 -0.04 7.69 7.74 1s7zA1 ALA 83 H 0.07 0.53 -0.22 -0.55 8.40 8.24 1s7zA1 ALA 83 HA 0.12 -0.02 0.44 -0.75 4.34 4.12 1s7zA1 ALA 83 HB3 0.20 0.06 0.19 -0.04 1.41 1.82 1s7zA1 ARG 84 H 0.07 0.39 -0.34 -0.55 8.46 8.02 1s7zA1 ARG 84 HA -0.47 -0.03 0.47 -0.75 4.34 3.55 1s7zA1 ARG 84 HB2 -0.52 0.04 0.06 -0.04 1.90 1.44 1s7zA1 ARG 84 HB3 -0.15 0.12 0.17 -0.04 1.80 1.90 1s7zA1 ARG 84 HG2 -0.25 -0.01 -0.02 -0.04 1.67 1.35 1s7zA1 ARG 84 HG3 -0.27 -0.05 -0.12 -0.04 1.67 1.19 1s7zA1 ARG 84 HD2 -1.21 -0.02 -0.29 -0.04 3.22 1.67 1s7zA1 ARG 84 HD3 -0.38 0.13 -0.41 -0.04 3.22 2.51 1s7zA1 ILE 85 H 0.01 0.49 -0.09 -0.55 8.25 8.12 1s7zA1 ILE 85 HA 0.07 0.00 0.34 -0.75 4.18 3.84 1s7zA1 ILE 85 HB 0.07 0.13 0.21 -0.04 1.89 2.26 1s7zA1 ILE 85 HG12 0.07 -0.04 0.03 -0.04 1.49 1.51 1s7zA1 ILE 85 HG13 0.01 0.18 0.11 -0.04 1.21 1.47 1s7zA1 ILE 85 HG23 0.14 -0.01 -0.07 -0.04 0.93 0.95 1s7zA1 ILE 85 HD13 0.02 0.01 0.03 -0.04 0.88 0.89 1s7zA1 TYR 86 H 0.19 0.62 -0.09 -0.55 8.29 8.46 1s7zA1 TYR 86 HA 0.02 0.03 0.37 -0.75 4.56 4.22 1s7zA1 TYR 86 HB2 0.02 0.05 0.10 -0.04 3.06 3.20 1s7zA1 TYR 86 HB3 0.06 0.13 0.19 -0.04 2.98 3.32 1s7zA1 TYR 86 HD2 0.05 0.06 -0.12 -0.04 7.15 7.10 1s7zA1 TYR 86 HE2 0.13 0.00 -0.01 -0.04 6.85 6.93 1s7zA1 GLU 87 H 0.19 0.57 -0.21 -0.55 8.60 8.60 1s7zA1 GLU 87 HA 0.08 -0.02 0.35 -0.75 4.29 3.95 1s7zA1 GLU 87 HB2 0.25 0.13 0.17 -0.04 2.09 2.60 1s7zA1 GLU 87 HB3 -0.00 0.10 0.18 -0.04 1.99 2.24 1s7zA1 GLU 87 HG2 0.08 -0.03 -0.05 -0.04 2.34 2.29 1s7zA1 GLU 87 HG3 0.18 -0.02 0.09 -0.04 2.34 2.54 1s7zA1 GLN 88 H -0.01 0.70 -0.02 -0.55 8.47 8.59 1s7zA1 GLN 88 HA -0.02 -0.07 0.41 -0.75 4.36 3.93 1s7zA1 GLN 88 HB2 -0.14 0.08 0.18 -0.04 2.15 2.22 1s7zA1 GLN 88 HB3 -0.00 0.08 0.14 -0.04 2.02 2.20 1s7zA1 GLN 88 HG2 -0.54 0.08 0.11 -0.04 2.40 2.01 1s7zA1 GLN 88 HG3 -0.14 -0.05 0.03 -0.04 2.39 2.19 1s7zA1 GLN 88 HE21 -0.07 -0.05 0.04 -0.04 6.97 6.85 1s7zA1 GLN 88 HE22 -0.08 -0.01 0.07 -0.04 7.69 7.63 1s7zA1 LEU 89 H 0.08 0.71 -0.13 -0.55 8.37 8.49 1s7zA1 LEU 89 HA 0.25 -0.03 0.36 -0.75 4.35 4.18 1s7zA1 LEU 89 HB2 -0.11 0.14 0.14 -0.04 1.64 1.78 1s7zA1 LEU 89 HB3 -0.06 -0.04 -0.03 -0.04 1.64 1.47 1s7zA1 LEU 89 HG 0.19 0.10 0.03 -0.04 1.64 1.92 1s7zA1 LEU 89 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.78 1s7zA1 LEU 89 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.69 1s7zA1 THR 90 H -0.15 0.53 -0.14 -0.55 8.28 7.97 1s7zA1 THR 90 HA -0.26 0.05 0.37 -0.75 4.39 3.79 1s7zA1 THR 90 HB -0.20 -0.11 0.04 -0.04 4.32 4.01 1s7zA1 THR 90 HG23 -0.80 0.08 -0.00 -0.04 1.22 0.45 1s7zA1 ILE 91 H 0.05 0.61 -0.07 -0.55 8.25 8.29 1s7zA1 ILE 91 HA 0.21 -0.03 0.39 -0.75 4.18 4.00 1s7zA1 ILE 91 HB 0.04 0.13 0.18 -0.04 1.89 2.20 1s7zA1 ILE 91 HG12 0.08 -0.08 0.03 -0.04 1.49 1.48 1s7zA1 ILE 91 HG13 0.07 0.23 0.09 -0.04 1.21 1.56 1s7zA1 ILE 91 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.79 1s7zA1 ILE 91 HD13 0.03 -0.04 -0.01 -0.04 0.88 0.82 1s7zA1 ASP 92 H 0.11 0.74 -0.04 -0.55 8.40 8.66 1s7zA1 ASP 92 HA 0.06 -0.02 0.49 -0.75 4.63 4.40 1s7zA1 ASP 92 HB2 0.19 0.13 0.13 -0.04 2.71 3.13 1s7zA1 ASP 92 HB3 -0.26 -0.06 0.01 -0.04 2.70 2.35 1s7zA1 LEU 93 H 0.15 0.66 -0.12 -0.55 8.37 8.51 1s7zA1 LEU 93 HA 0.18 0.03 0.44 -0.75 4.35 4.25 1s7zA1 LEU 93 HB2 -0.19 0.06 0.15 -0.04 1.64 1.62 1s7zA1 LEU 93 HB3 -0.22 -0.07 0.00 -0.04 1.64 1.32 1s7zA1 LEU 93 HG 0.10 0.10 0.05 -0.04 1.64 1.85 1s7zA1 LEU 93 HD13 -0.22 -0.01 -0.10 -0.04 0.93 0.56 1s7zA1 LEU 93 HD23 -0.20 -0.02 -0.14 -0.04 0.89 0.49 1s7zA1 TRP 94 H 0.17 0.62 -0.12 -0.55 7.97 8.09 1s7zA1 TRP 94 HA 0.01 -0.05 0.45 -0.75 4.62 4.29 1s7zA1 TRP 94 HB2 0.01 0.20 0.22 -0.04 3.23 3.61 1s7zA1 TRP 94 HB3 0.02 -0.09 0.07 -0.04 3.23 3.19 1s7zA1 TRP 94 HD1 -0.02 0.08 -0.09 -0.04 7.22 7.14 1s7zA1 TRP 94 HE1 0.09 -0.02 -0.01 -0.04 10.20 10.21 1s7zA1 TRP 94 HE3 0.02 -0.05 0.10 -0.04 7.59 7.62 1s7zA1 TRP 94 HZ2 0.20 -0.05 -0.00 -0.04 7.44 7.55 1s7zA1 TRP 94 HZ3 0.03 -0.07 0.07 -0.04 7.13 7.12 1s7zA1 TRP 94 HH2 0.09 0.01 0.05 -0.04 7.19 7.30 1s7zA1 GLU 95 H 0.19 0.44 -0.27 -0.55 8.60 8.41 1s7zA1 GLU 95 HA 0.13 -0.00 0.46 -0.75 4.29 4.12 1s7zA1 GLU 95 HB2 0.08 0.17 0.10 -0.04 2.09 2.40 1s7zA1 GLU 95 HB3 0.06 -0.07 0.07 -0.04 1.99 2.00 1s7zA1 GLU 95 HG2 0.06 -0.08 0.04 -0.04 2.34 2.33 1s7zA1 GLU 95 HG3 0.11 0.16 0.09 -0.04 2.34 2.65 1s7zA1 ASP 96 H 0.15 0.46 -0.36 -0.55 8.40 8.10 1s7zA1 ASP 96 HA 0.11 0.12 0.98 -0.75 4.63 5.08 1s7zA1 ASP 96 HB2 0.19 0.18 0.14 -0.04 2.71 3.18 1s7zA1 ASP 96 HB3 0.15 -0.10 0.13 -0.04 2.70 2.84 1s7zA1 ALA 97 H 0.13 0.45 -0.23 -0.55 8.40 8.20 1s7zA1 ALA 97 HA -0.03 0.08 0.28 -0.75 4.34 3.92 1s7zA1 ALA 97 HB3 0.15 0.01 0.13 -0.04 1.41 1.66 1s7zA1 GLU 98 H 0.10 0.22 -0.06 -0.55 8.60 8.31 1s7zA1 GLU 98 HA 0.06 0.03 0.42 -0.75 4.29 4.05 1s7zA1 GLU 98 HB2 0.06 0.04 0.05 -0.04 2.09 2.21 1s7zA1 GLU 98 HB3 0.05 0.02 0.00 -0.04 1.99 2.02 1s7zA1 GLU 98 HG2 0.10 -0.07 0.04 -0.04 2.34 2.37 1s7zA1 GLU 98 HG3 0.08 0.07 0.06 -0.04 2.34 2.51 1s7zA1 ASP 99 H 0.06 0.16 -0.32 -0.55 8.40 7.74 1s7zA1 ASP 99 HA 0.04 0.01 0.43 -0.75 4.63 4.36 1s7zA1 ASP 99 HB2 0.07 0.18 0.09 -0.04 2.71 3.01 1s7zA1 ASP 99 HB3 0.07 0.00 -0.06 -0.04 2.70 2.67 1s7zA1 LEU 100 H 0.01 0.63 -0.09 -0.55 8.37 8.37 1s7zA1 LEU 100 HA -0.03 0.04 0.60 -0.75 4.35 4.21 1s7zA1 LEU 100 HB2 -0.10 0.07 0.08 -0.04 1.64 1.65 1s7zA1 LEU 100 HB3 -0.15 -0.01 -0.04 -0.04 1.64 1.39 1s7zA1 LEU 100 HG -0.11 0.05 0.03 -0.04 1.64 1.57 1s7zA1 LEU 100 HD13 -0.46 -0.00 -0.08 -0.04 0.93 0.35 1s7zA1 LEU 100 HD23 -0.36 -0.02 -0.02 -0.04 0.89 0.45 1s7zA1 LEU 101 H 0.01 0.53 -0.08 -0.55 8.37 8.28 1s7zA1 LEU 101 HA 0.07 0.09 0.40 -0.75 4.35 4.15 1s7zA1 LEU 101 HB2 0.04 0.04 0.12 -0.04 1.64 1.80 1s7zA1 LEU 101 HB3 0.06 0.03 -0.04 -0.04 1.64 1.65 1s7zA1 LEU 101 HG -0.00 0.12 -0.05 -0.04 1.64 1.66 1s7zA1 LEU 101 HD13 0.05 -0.03 -0.39 -0.04 0.93 0.52 1s7zA1 LEU 101 HD23 -0.00 -0.01 -0.31 -0.04 0.89 0.53 1s7zA1 ASN 102 H 0.04 0.54 -0.17 -0.55 8.53 8.39 1s7zA1 ASN 102 HA 0.02 -0.00 0.44 -0.75 4.76 4.47 1s7zA1 ASN 102 HB2 0.03 0.10 0.18 -0.04 2.88 3.14 1s7zA1 ASN 102 HB3 0.02 -0.04 0.00 -0.04 2.79 2.73 1s7zA1 ASN 102 HD21 0.03 -0.08 -0.02 -0.04 7.03 6.92 1s7zA1 ASN 102 HD22 0.03 -0.02 -0.04 -0.04 7.74 7.67 1s7zA1 GLU 103 H 0.03 0.54 -0.11 -0.55 8.60 8.52 1s7zA1 GLU 103 HA 0.01 -0.01 0.39 -0.75 4.29 3.93 1s7zA1 GLU 103 HB2 0.03 0.00 0.13 -0.04 2.09 2.21 1s7zA1 GLU 103 HB3 0.02 0.09 0.14 -0.04 1.99 2.20 1s7zA1 GLU 103 HG2 0.03 0.02 -0.13 -0.04 2.34 2.21 1s7zA1 GLU 103 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 1s7zA1 TYR 104 H 0.12 0.46 -0.26 -0.55 8.29 8.06 1s7zA1 TYR 104 HA -0.03 0.01 0.41 -0.75 4.56 4.20 1s7zA1 TYR 104 HB2 -0.06 -0.03 0.07 -0.04 3.06 2.99 1s7zA1 TYR 104 HB3 -0.04 0.11 0.17 -0.04 2.98 3.18 1s7zA1 TYR 104 HD2 -0.04 0.02 -0.00 -0.04 7.15 7.09 1s7zA1 TYR 104 HE2 -0.02 -0.02 -0.10 -0.04 6.85 6.67 1s7zA1 LEU 105 H -0.02 0.50 -0.03 -0.55 8.37 8.27 1s7zA1 LEU 105 HA -0.37 -0.00 0.40 -0.75 4.35 3.63 1s7zA1 LEU 105 HB2 -0.03 0.06 0.17 -0.04 1.64 1.79 1s7zA1 LEU 105 HB3 -0.07 -0.08 0.04 -0.04 1.64 1.49 1s7zA1 LEU 105 HG 0.06 0.28 0.14 -0.04 1.64 2.09 1s7zA1 LEU 105 HD13 0.03 -0.03 0.01 -0.04 0.93 0.90 1s7zA1 LEU 105 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.83 1s7zA1 GLU 106 H -0.06 0.58 -0.23 -0.55 8.60 8.34 1s7zA1 GLU 106 HA -0.06 0.06 0.59 -0.75 4.29 4.12 1s7zA1 GLU 106 HB2 -0.02 0.07 0.09 -0.04 2.09 2.19 1s7zA1 GLU 106 HB3 -0.02 -0.10 0.14 -0.04 1.99 1.97 1s7zA1 GLU 106 HG2 -0.02 -0.07 0.01 -0.04 2.34 2.22 1s7zA1 GLU 106 HG3 -0.02 0.04 0.05 -0.04 2.34 2.37 1s7zA1 GLU 107 H -0.13 0.44 -0.47 -0.55 8.60 7.90 1s7zA1 GLU 107 HA -0.03 0.08 0.48 -0.75 4.29 4.06 1s7zA1 GLU 107 HB2 -0.04 0.18 0.17 -0.04 2.09 2.36 1s7zA1 GLU 107 HB3 -0.06 -0.01 0.04 -0.04 1.99 1.91 1s7zA1 GLU 107 HG2 -0.01 -0.06 0.21 -0.04 2.34 2.43 1s7zA1 GLU 107 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.34 1s7zA1 VAL 108 H -0.07 0.34 -0.33 -0.55 8.24 7.62 1s7zA1 VAL 108 HA -0.03 0.13 0.71 -0.75 4.13 4.19 1s7zA1 VAL 108 HB -0.03 -0.08 0.08 -0.04 2.12 2.05 1s7zA1 VAL 108 HG13 -0.04 0.00 -0.17 -0.04 0.97 0.72 1s7zA1 VAL 108 HG23 -0.08 0.01 -0.09 -0.04 0.95 0.75 1s7zA1 GLU 109 H -0.02 0.24 0.13 -0.55 8.60 8.40 1s7zA1 GLU 109 HA -0.02 0.09 0.34 -0.75 4.29 3.94 1s7zA1 GLU 109 HB2 -0.02 0.21 0.11 -0.04 2.09 2.35 1s7zA1 GLU 109 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.88 1s7zA1 GLU 109 HG2 -0.01 -0.10 -0.26 -0.04 2.34 1.92 1s7zA1 GLU 109 HG3 -0.01 -0.00 0.06 -0.04 2.34 2.34 1s7zA1 GLU 110 H -0.01 0.20 0.02 -0.55 8.60 8.26 1s7zA1 GLU 110 HA -0.01 0.22 0.65 -0.75 4.29 4.39 1s7zA1 GLU 110 HB2 -0.01 0.02 0.01 -0.04 2.09 2.07 1s7zA1 GLU 110 HB3 -0.01 0.01 0.09 -0.04 1.99 2.04 1s7zA1 GLU 110 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.34 1s7zA1 GLU 110 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37