============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 2 0.840 11.156 11.429 -8.172 -99.200 -91.000 PHE 5 1.000 4.386 18.771 -0.952 -99.200 -91.000 HIS 8 0.900 -3.493 6.058 -2.454 -99.200 -91.000 PHE 20 1.000 -8.058 -1.359 7.593 -99.200 -91.000 PHE 23 1.000 -3.252 1.068 1.034 -99.200 -91.000 PHE 27 1.000 -0.451 -6.910 -0.176 -99.200 -91.000 TRP 30 1.040 -7.491 -6.498 -3.109 -99.200 -91.000 TRP6 30 1.020 -9.676 -7.336 -2.810 -99.200 -91.000 TRP 31 1.040 -9.112 -7.538 -10.019 -99.200 -91.000 TRP6 31 1.020 -9.672 -9.831 -9.958 -99.200 -91.000 PHE 35 1.000 -3.737 -12.753 -9.668 -99.200 -91.000 TRP 53 1.040 1.718 -3.458 4.480 -99.200 -91.000 TRP6 53 1.020 0.430 -2.773 2.633 -99.200 -91.000 TYR 54 0.840 4.724 -11.541 7.706 -99.200 -91.000 HIS 63 0.900 8.240 -12.098 -0.364 -99.200 -91.000 PHE 65 1.000 3.712 -4.208 -0.754 -99.200 -91.000 TRP 81 1.040 8.744 1.468 -0.828 -99.200 -91.000 TRP6 81 1.020 6.832 0.311 -1.577 -99.200 -91.000 PHE 86 1.000 12.274 -11.927 -3.705 -99.200 -91.000 PHE 97 1.000 3.236 4.020 2.022 -99.200 -91.000 PHE 101 1.000 -8.087 4.203 3.029 -99.200 -91.000 HIS 115 0.900 6.353 7.543 0.373 -99.200 -91.000 HIS 117 0.900 11.622 10.176 7.330 -99.200 -91.000 PHE 118 1.000 15.743 6.140 2.609 -99.200 -91.000 HIS 125 0.900 19.348 9.463 -0.395 -99.200 -91.000 TRP 137 1.040 1.359 3.243 -3.372 -99.200 -91.000 TRP6 137 1.020 1.756 5.500 -2.816 -99.200 -91.000 PHE 144 1.000 -7.786 0.769 -2.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zxfA16 ASN 1 HA -0.34 -0.12 0.20 -0.75 4.76 3.75 1zxfA16 ASN 1 HB2 -0.04 0.11 0.07 -0.04 2.88 2.97 1zxfA16 ASN 1 HB3 -0.06 0.03 0.15 -0.04 2.79 2.87 1zxfA16 ASN 1 HD21 0.01 0.07 0.20 -0.04 7.03 7.27 1zxfA16 ASN 1 HD22 0.07 0.10 0.11 -0.04 7.74 7.98 1zxfA16 TYR 2 H -0.37 0.03 -0.10 -0.55 8.29 7.30 1zxfA16 TYR 2 HA -0.07 0.02 0.30 -0.75 4.56 4.05 1zxfA16 TYR 2 HB2 -0.01 0.06 -0.13 -0.04 3.06 2.93 1zxfA16 TYR 2 HB3 -0.07 0.14 0.11 -0.04 2.98 3.12 1zxfA16 TYR 2 HD2 -0.03 0.14 -0.14 -0.04 7.15 7.08 1zxfA16 TYR 2 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.78 1zxfA16 ASP 3 H -0.14 0.10 0.06 -0.55 8.40 7.87 1zxfA16 ASP 3 HA 0.10 0.11 0.37 -0.75 4.63 4.45 1zxfA16 ASP 3 HB2 0.23 -0.01 0.11 -0.04 2.71 2.99 1zxfA16 ASP 3 HB3 -0.01 -0.01 0.16 -0.04 2.70 2.79 1zxfA16 PRO 4 HA -0.30 0.14 0.50 -0.51 4.44 4.28 1zxfA16 PRO 4 HB2 -0.01 0.04 0.11 -0.04 2.28 2.38 1zxfA16 PRO 4 HB3 -0.09 0.05 0.08 -0.04 2.02 2.02 1zxfA16 PRO 4 HG2 -0.07 0.08 0.10 -0.04 2.03 2.10 1zxfA16 PRO 4 HG3 -0.08 0.06 0.08 -0.04 2.03 2.05 1zxfA16 PRO 4 HD2 -0.17 -0.03 -0.02 -0.04 3.68 3.42 1zxfA16 PRO 4 HD3 -0.16 0.05 0.19 -0.04 3.65 3.69 1zxfA16 PHE 5 H 0.00 0.15 0.00 -0.55 8.34 7.94 1zxfA16 PHE 5 HA 0.02 0.19 0.71 -0.75 4.62 4.78 1zxfA16 PHE 5 HB2 -0.01 -0.04 0.02 -0.04 3.15 3.08 1zxfA16 PHE 5 HB3 0.02 0.03 -0.12 -0.04 3.06 2.95 1zxfA16 PHE 5 HD2 0.01 -0.04 -0.06 -0.04 7.28 7.15 1zxfA16 PHE 5 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.29 1zxfA16 PHE 5 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.24 1zxfA16 VAL 6 H 0.13 0.32 0.06 -0.55 8.24 8.20 1zxfA16 VAL 6 HA 0.03 0.10 0.80 -0.75 4.13 4.31 1zxfA16 VAL 6 HB -0.03 0.23 0.29 -0.04 2.12 2.57 1zxfA16 VAL 6 HG13 -0.39 0.00 -0.12 -0.04 0.97 0.42 1zxfA16 VAL 6 HG23 -0.12 -0.01 -0.27 -0.04 0.95 0.51 1zxfA16 ARG 7 H 0.10 0.28 0.15 -0.55 8.46 8.43 1zxfA16 ARG 7 HA 0.18 0.49 1.02 -0.75 4.34 5.28 1zxfA16 ARG 7 HB2 0.07 -0.01 -0.22 -0.04 1.90 1.69 1zxfA16 ARG 7 HB3 0.04 -0.01 -0.06 -0.04 1.80 1.73 1zxfA16 ARG 7 HG2 -0.03 -0.09 -0.43 -0.04 1.67 1.08 1zxfA16 ARG 7 HG3 -0.01 0.07 -0.02 -0.04 1.67 1.67 1zxfA16 ARG 7 HD2 -0.07 -0.01 -0.10 -0.04 3.22 3.01 1zxfA16 ARG 7 HD3 -0.04 -0.01 -0.10 -0.04 3.22 3.02 1zxfA16 HIS 8 H 0.08 0.34 0.28 -0.55 8.41 8.57 1zxfA16 HIS 8 HA -0.33 0.20 0.81 -0.75 4.63 4.56 1zxfA16 HIS 8 HB2 -1.30 0.07 0.02 -0.04 3.26 2.01 1zxfA16 HIS 8 HB3 -0.50 -0.03 0.01 -0.04 3.20 2.64 1zxfA16 HIS 8 HD2 -0.27 0.03 -0.40 -0.04 6.97 6.28 1zxfA16 HIS 8 HE1 -0.38 0.03 -0.14 -0.04 7.75 7.21 1zxfA16 SER 9 H -0.02 0.24 0.05 -0.55 8.46 8.19 1zxfA16 SER 9 HA -0.21 0.56 1.09 -0.75 4.49 5.18 1zxfA16 SER 9 HB2 -0.05 0.02 0.03 -0.04 3.95 3.90 1zxfA16 SER 9 HB3 -0.08 0.00 -0.03 -0.04 3.93 3.78 1zxfA16 VAL 10 H -0.12 0.41 0.24 -0.55 8.24 8.22 1zxfA16 VAL 10 HA 0.08 0.20 0.97 -0.75 4.13 4.62 1zxfA16 VAL 10 HB 0.31 -0.04 -0.03 -0.04 2.12 2.31 1zxfA16 VAL 10 HG13 0.38 0.00 -0.30 -0.04 0.97 1.01 1zxfA16 VAL 10 HG23 0.13 0.01 -0.08 -0.04 0.95 0.97 1zxfA16 THR 11 H 0.08 0.21 0.16 -0.55 8.28 8.18 1zxfA16 THR 11 HA 0.07 0.16 1.03 -0.75 4.39 4.89 1zxfA16 THR 11 HB 0.04 0.01 0.15 -0.04 4.32 4.47 1zxfA16 THR 11 HG23 0.02 0.00 -0.16 -0.04 1.22 1.04 1zxfA16 VAL 12 H 0.09 0.81 0.28 -0.55 8.24 8.88 1zxfA16 VAL 12 HA 0.02 0.16 0.76 -0.75 4.13 4.32 1zxfA16 VAL 12 HB 0.08 0.15 0.12 -0.04 2.12 2.43 1zxfA16 VAL 12 HG13 -0.07 -0.06 -0.27 -0.04 0.97 0.52 1zxfA16 VAL 12 HG23 0.19 -0.00 -0.16 -0.04 0.95 0.93 1zxfA16 LYS 13 H -0.05 0.18 0.04 -0.55 8.42 8.04 1zxfA16 LYS 13 HA -0.01 0.15 0.63 -0.75 4.32 4.34 1zxfA16 LYS 13 HB2 -0.04 0.05 0.06 -0.04 1.87 1.90 1zxfA16 LYS 13 HB3 -0.02 0.03 0.14 -0.04 1.79 1.91 1zxfA16 LYS 13 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 1zxfA16 LYS 13 HG3 -0.02 0.02 0.05 -0.04 1.46 1.47 1zxfA16 LYS 13 HD2 -0.00 0.01 -0.12 -0.04 1.69 1.54 1zxfA16 LYS 13 HD3 0.00 -0.14 -0.63 -0.04 1.68 0.87 1zxfA16 LYS 13 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 1zxfA16 LYS 13 HE3 0.01 0.10 0.06 -0.04 2.99 3.12 1zxfA16 ALA 14 H -0.05 -0.09 -0.35 -0.55 8.40 7.37 1zxfA16 ALA 14 HA -0.03 0.30 0.78 -0.75 4.34 4.64 1zxfA16 ALA 14 HB3 -0.07 0.01 -0.13 -0.04 1.41 1.19 1zxfA16 ASP 15 H -0.02 0.34 -0.52 -0.55 8.40 7.65 1zxfA16 ASP 15 HA -0.02 0.07 -0.25 -0.75 4.63 3.68 1zxfA16 ASP 15 HB2 -0.02 0.29 -0.43 -0.04 2.71 2.51 1zxfA16 ASP 15 HB3 -0.02 0.21 -0.03 -0.04 2.70 2.82 1zxfA16 ARG 16 H -0.03 0.22 0.00 -0.55 8.46 8.10 1zxfA16 ARG 16 HA -0.17 0.05 0.16 -0.75 4.34 3.62 1zxfA16 ARG 16 HB2 -0.01 -0.04 0.02 -0.04 1.90 1.83 1zxfA16 ARG 16 HB3 -0.04 0.11 -0.02 -0.04 1.80 1.81 1zxfA16 ARG 16 HG2 -0.06 0.01 -0.30 -0.04 1.67 1.28 1zxfA16 ARG 16 HG3 -0.09 -0.10 -0.15 -0.04 1.67 1.29 1zxfA16 ARG 16 HD2 0.17 0.14 -0.04 -0.04 3.22 3.45 1zxfA16 ARG 16 HD3 0.09 -0.14 -0.26 -0.04 3.22 2.87 1zxfA16 LYS 17 H -0.04 0.10 -0.31 -0.55 8.42 7.62 1zxfA16 LYS 17 HA 0.03 0.08 0.43 -0.75 4.32 4.10 1zxfA16 LYS 17 HB2 -0.01 0.08 0.08 -0.04 1.87 1.99 1zxfA16 LYS 17 HB3 0.02 0.05 0.02 -0.04 1.79 1.84 1zxfA16 LYS 17 HG2 -0.01 0.03 0.04 -0.04 1.46 1.48 1zxfA16 LYS 17 HG3 -0.02 -0.11 0.06 -0.04 1.46 1.36 1zxfA16 LYS 17 HD2 -0.00 0.07 0.03 -0.04 1.69 1.74 1zxfA16 LYS 17 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1zxfA16 LYS 17 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 1zxfA16 LYS 17 HE3 -0.00 0.04 0.02 -0.04 2.99 3.01 1zxfA16 THR 18 H -0.05 0.35 -0.18 -0.55 8.28 7.85 1zxfA16 THR 18 HA -0.03 0.06 0.39 -0.75 4.39 4.06 1zxfA16 THR 18 HB -0.17 -0.03 -0.03 -0.04 4.32 4.05 1zxfA16 THR 18 HG23 -0.05 0.03 0.04 -0.04 1.22 1.20 1zxfA16 ALA 19 H -0.14 0.36 -0.40 -0.55 8.40 7.68 1zxfA16 ALA 19 HA -0.10 0.05 0.28 -0.75 4.34 3.81 1zxfA16 ALA 19 HB3 -0.42 0.02 -0.08 -0.04 1.41 0.89 1zxfA16 PHE 20 H -0.14 0.66 -0.20 -0.55 8.34 8.12 1zxfA16 PHE 20 HA 0.13 0.04 0.34 -0.75 4.62 4.38 1zxfA16 PHE 20 HB2 -0.10 -0.05 0.08 -0.04 3.15 3.04 1zxfA16 PHE 20 HB3 -0.05 0.12 0.15 -0.04 3.06 3.24 1zxfA16 PHE 20 HD2 0.17 0.01 -0.14 -0.04 7.28 7.29 1zxfA16 PHE 20 HE2 0.11 0.00 -0.16 -0.04 7.38 7.29 1zxfA16 PHE 20 HZ 0.07 0.00 -0.16 -0.04 7.32 7.18 1zxfA16 LYS 21 H 0.14 0.62 -0.14 -0.55 8.42 8.48 1zxfA16 LYS 21 HA -0.03 -0.05 0.39 -0.75 4.32 3.88 1zxfA16 LYS 21 HB2 0.12 0.01 0.08 -0.04 1.87 2.04 1zxfA16 LYS 21 HB3 0.07 0.05 0.18 -0.04 1.79 2.06 1zxfA16 LYS 21 HG2 0.24 0.06 -0.21 -0.04 1.46 1.50 1zxfA16 LYS 21 HG3 0.16 -0.12 -0.07 -0.04 1.46 1.39 1zxfA16 LYS 21 HD2 0.09 0.00 -0.06 -0.04 1.69 1.68 1zxfA16 LYS 21 HD3 0.13 0.03 -0.07 -0.04 1.68 1.73 1zxfA16 LYS 21 HE2 0.07 -0.02 -0.04 -0.04 2.99 2.96 1zxfA16 LYS 21 HE3 0.10 -0.01 -0.02 -0.04 2.99 3.02 1zxfA16 THR 22 H 0.04 0.74 -0.21 -0.55 8.28 8.30 1zxfA16 THR 22 HA 0.57 0.04 0.25 -0.75 4.39 4.49 1zxfA16 THR 22 HB -0.50 0.03 0.03 -0.04 4.32 3.84 1zxfA16 THR 22 HG23 -1.45 0.01 -0.02 -0.04 1.22 -0.29 1zxfA16 PHE 23 H 0.52 0.33 -0.43 -0.55 8.34 8.20 1zxfA16 PHE 23 HA 0.53 0.03 0.32 -0.75 4.62 4.75 1zxfA16 PHE 23 HB2 0.68 0.09 0.04 -0.04 3.15 3.91 1zxfA16 PHE 23 HB3 0.41 0.01 0.02 -0.04 3.06 3.46 1zxfA16 PHE 23 HD2 0.08 0.00 -0.17 -0.04 7.28 7.16 1zxfA16 PHE 23 HE2 0.47 -0.03 -0.10 -0.04 7.38 7.68 1zxfA16 PHE 23 HZ 0.81 -0.03 -0.09 -0.04 7.32 7.97 1zxfA16 LEU 24 H 0.04 0.40 -0.23 -0.55 8.37 8.04 1zxfA16 LEU 24 HA -0.61 0.18 0.80 -0.75 4.35 3.96 1zxfA16 LEU 24 HB2 -0.15 -0.05 -0.14 -0.04 1.64 1.25 1zxfA16 LEU 24 HB3 -0.75 -0.01 -0.02 -0.04 1.64 0.83 1zxfA16 LEU 24 HG -0.45 -0.00 -0.24 -0.04 1.64 0.91 1zxfA16 LEU 24 HD13 -0.60 0.00 -0.13 -0.04 0.93 0.17 1zxfA16 LEU 24 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 1zxfA16 GLU 25 H -0.21 0.21 0.17 -0.55 8.60 8.22 1zxfA16 GLU 25 HA -0.17 0.06 0.32 -0.75 4.29 3.75 1zxfA16 GLU 25 HB2 -0.02 -0.00 0.23 -0.04 2.09 2.25 1zxfA16 GLU 25 HB3 -0.04 0.01 0.02 -0.04 1.99 1.94 1zxfA16 GLU 25 HG2 -0.07 -0.01 -0.04 -0.04 2.34 2.18 1zxfA16 GLU 25 HG3 -0.35 -0.01 -0.04 -0.04 2.34 1.89 1zxfA16 GLY 26 H 0.13 0.80 0.07 -0.55 8.43 8.88 1zxfA16 GLY 26 HA2 -0.29 0.11 0.32 -0.51 4.01 3.65 1zxfA16 GLY 26 HA3 -0.15 -0.05 0.22 -0.51 4.01 3.52 1zxfA16 PHE 27 H -0.07 0.38 -1.02 -0.55 8.34 7.08 1zxfA16 PHE 27 HA -0.09 0.04 0.03 -0.75 4.62 3.85 1zxfA16 PHE 27 HB2 -0.40 0.19 -0.09 -0.04 3.15 2.82 1zxfA16 PHE 27 HB3 -0.32 0.04 0.09 -0.04 3.06 2.83 1zxfA16 PHE 27 HD2 -0.21 -0.00 -0.07 -0.04 7.28 6.96 1zxfA16 PHE 27 HE2 -0.03 -0.12 -0.12 -0.04 7.38 7.07 1zxfA16 PHE 27 HZ -0.74 -0.09 -0.04 -0.04 7.32 6.41 1zxfA16 PRO 28 HA -0.41 0.34 0.46 -0.51 4.44 4.32 1zxfA16 PRO 28 HB2 -0.22 0.09 -0.02 -0.04 2.28 2.10 1zxfA16 PRO 28 HB3 -0.15 -0.19 -0.09 -0.04 2.02 1.55 1zxfA16 PRO 28 HG2 -0.24 -0.01 -0.13 -0.04 2.03 1.61 1zxfA16 PRO 28 HG3 -0.14 -0.01 -0.19 -0.04 2.03 1.64 1zxfA16 PRO 28 HD2 -0.26 0.06 -0.26 -0.04 3.68 3.18 1zxfA16 PRO 28 HD3 -0.02 0.09 0.09 -0.04 3.65 3.77 1zxfA16 GLU 29 H -0.79 0.26 -0.23 -0.55 8.60 7.30 1zxfA16 GLU 29 HA -0.30 0.12 0.54 -0.75 4.29 3.91 1zxfA16 GLU 29 HB2 -0.48 -0.08 0.09 -0.04 2.09 1.58 1zxfA16 GLU 29 HB3 -0.52 0.03 -0.25 -0.04 1.99 1.21 1zxfA16 GLU 29 HG2 -1.56 0.27 -0.13 -0.04 2.34 0.88 1zxfA16 GLU 29 HG3 -2.08 -0.03 -0.33 -0.04 2.34 -0.14 1zxfA16 TRP 30 H -0.74 0.12 0.11 -0.55 7.97 6.91 1zxfA16 TRP 30 HA -0.93 0.08 0.52 -0.75 4.62 3.53 1zxfA16 TRP 30 HB2 -0.17 0.01 -0.00 -0.04 3.23 3.02 1zxfA16 TRP 30 HB3 -0.32 -0.15 0.13 -0.04 3.23 2.85 1zxfA16 TRP 30 HD1 -0.03 -0.03 -0.01 -0.04 7.22 7.11 1zxfA16 TRP 30 HE1 -0.00 0.15 -0.11 -0.04 10.20 10.20 1zxfA16 TRP 30 HE3 -0.60 0.04 -0.11 -0.04 7.59 6.88 1zxfA16 TRP 30 HZ2 -0.08 -0.11 -0.17 -0.04 7.44 7.03 1zxfA16 TRP 30 HZ3 -0.21 -0.00 -0.08 -0.04 7.13 6.80 1zxfA16 TRP 30 HH2 -0.11 -0.04 -0.09 -0.04 7.19 6.91 1zxfA16 TRP 31 H -0.16 0.05 0.11 -0.55 7.97 7.42 1zxfA16 TRP 31 HA -0.31 0.21 0.47 -0.75 4.62 4.24 1zxfA16 TRP 31 HB2 -0.01 -0.06 0.04 -0.04 3.23 3.17 1zxfA16 TRP 31 HB3 -0.13 0.01 0.07 -0.04 3.23 3.13 1zxfA16 TRP 31 HD1 -0.00 -0.02 0.09 -0.04 7.22 7.24 1zxfA16 TRP 31 HE1 0.01 -0.02 -0.05 -0.04 10.20 10.09 1zxfA16 TRP 31 HE3 -0.42 0.05 -0.10 -0.04 7.59 7.08 1zxfA16 TRP 31 HZ2 0.06 -0.02 -0.02 -0.04 7.44 7.41 1zxfA16 TRP 31 HZ3 -0.07 0.00 -0.03 -0.04 7.13 6.98 1zxfA16 TRP 31 HH2 0.03 -0.02 -0.02 -0.04 7.19 7.14 1zxfA16 PRO 32 HA 0.18 0.14 0.16 -0.51 4.44 4.41 1zxfA16 PRO 32 HB2 0.20 -0.36 0.14 -0.04 2.28 2.22 1zxfA16 PRO 32 HB3 0.18 0.14 0.04 -0.04 2.02 2.34 1zxfA16 PRO 32 HG2 0.21 -0.02 -0.04 -0.04 2.03 2.13 1zxfA16 PRO 32 HG3 0.22 0.14 0.07 -0.04 2.03 2.42 1zxfA16 PRO 32 HD2 0.23 0.15 -0.31 -0.04 3.68 3.71 1zxfA16 PRO 32 HD3 0.23 -0.01 0.09 -0.04 3.65 3.91 1zxfA16 ASN 33 H 0.20 0.10 0.05 -0.55 8.53 8.33 1zxfA16 ASN 33 HA 0.18 0.11 0.38 -0.75 4.76 4.67 1zxfA16 ASN 33 HB2 0.24 0.01 0.16 -0.04 2.88 3.24 1zxfA16 ASN 33 HB3 0.31 -0.04 0.11 -0.04 2.79 3.13 1zxfA16 ASN 33 HD21 0.19 0.02 0.06 -0.04 7.03 7.26 1zxfA16 ASN 33 HD22 0.24 0.06 -0.13 -0.04 7.74 7.87 1zxfA16 ASN 34 H 0.10 0.01 -0.38 -0.55 8.53 7.71 1zxfA16 ASN 34 HA -0.14 0.21 0.12 -0.75 4.76 4.19 1zxfA16 ASN 34 HB2 -1.16 0.11 0.12 -0.04 2.88 1.92 1zxfA16 ASN 34 HB3 -0.97 -0.10 0.05 -0.04 2.79 1.74 1zxfA16 ASN 34 HD21 -0.19 -0.01 0.02 -0.04 7.03 6.81 1zxfA16 ASN 34 HD22 0.34 -0.05 -0.01 -0.04 7.74 7.98 1zxfA16 PHE 35 H 0.17 0.42 -1.00 -0.55 8.34 7.37 1zxfA16 PHE 35 HA -0.11 0.21 0.61 -0.75 4.62 4.57 1zxfA16 PHE 35 HB2 0.07 0.05 -0.27 -0.04 3.15 2.96 1zxfA16 PHE 35 HB3 0.07 0.03 -0.08 -0.04 3.06 3.03 1zxfA16 PHE 35 HD2 0.02 0.09 -0.06 -0.04 7.28 7.28 1zxfA16 PHE 35 HE2 0.08 -0.04 -0.01 -0.04 7.38 7.37 1zxfA16 PHE 35 HZ 0.12 -0.07 0.00 -0.04 7.32 7.33 1zxfA16 ARG 36 H -0.01 0.21 -0.28 -0.55 8.46 7.83 1zxfA16 ARG 36 HA -0.13 0.16 0.65 -0.75 4.34 4.26 1zxfA16 ARG 36 HB2 0.02 -0.10 0.03 -0.04 1.90 1.81 1zxfA16 ARG 36 HB3 -0.01 0.02 -0.08 -0.04 1.80 1.70 1zxfA16 ARG 36 HG2 0.11 0.20 0.01 -0.04 1.67 1.95 1zxfA16 ARG 36 HG3 0.09 -0.02 -0.02 -0.04 1.67 1.67 1zxfA16 ARG 36 HD2 0.05 -0.04 -0.05 -0.04 3.22 3.14 1zxfA16 ARG 36 HD3 0.05 0.09 -0.30 -0.04 3.22 3.01 1zxfA16 THR 37 H -0.17 0.24 0.09 -0.55 8.28 7.89 1zxfA16 THR 37 HA -0.17 0.02 -0.09 -0.75 4.39 3.40 1zxfA16 THR 37 HB -0.13 -0.03 -0.04 -0.04 4.32 4.08 1zxfA16 THR 37 HG23 -0.20 0.07 -0.03 -0.04 1.22 1.02 1zxfA16 THR 38 H -0.17 0.07 0.11 -0.55 8.28 7.74 1zxfA16 THR 38 HA -0.29 -0.07 0.21 -0.75 4.39 3.50 1zxfA16 THR 38 HB -0.07 -0.01 0.20 -0.04 4.32 4.41 1zxfA16 THR 38 HG23 -0.07 -0.02 -0.03 -0.04 1.22 1.05 1zxfA16 LYS 39 H -0.18 -0.02 -0.60 -0.55 8.42 7.06 1zxfA16 LYS 39 HA -0.05 0.19 0.70 -0.75 4.32 4.42 1zxfA16 LYS 39 HB2 -0.06 0.06 -0.20 -0.04 1.87 1.63 1zxfA16 LYS 39 HB3 -0.01 -0.04 -0.14 -0.04 1.79 1.55 1zxfA16 LYS 39 HG2 0.13 0.09 -0.18 -0.04 1.46 1.45 1zxfA16 LYS 39 HG3 0.05 0.00 0.01 -0.04 1.46 1.48 1zxfA16 LYS 39 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.61 1zxfA16 LYS 39 HD3 0.08 0.00 -0.07 -0.04 1.68 1.66 1zxfA16 LYS 39 HE2 0.10 -0.05 0.01 -0.04 2.99 3.01 1zxfA16 LYS 39 HE3 0.14 0.01 0.00 -0.04 2.99 3.09 1zxfA16 VAL 40 H -0.06 0.48 0.14 -0.55 8.24 8.25 1zxfA16 VAL 40 HA 0.23 0.07 0.36 -0.75 4.13 4.04 1zxfA16 VAL 40 HB 0.39 -0.07 0.08 -0.04 2.12 2.47 1zxfA16 VAL 40 HG13 0.53 0.08 0.03 -0.04 0.97 1.57 1zxfA16 VAL 40 HG23 0.15 -0.05 -0.22 -0.04 0.95 0.78 1zxfA16 GLY 41 H -0.11 -0.26 0.14 -0.55 8.43 7.65 1zxfA16 GLY 41 HA2 -0.20 0.15 0.51 -0.51 4.01 3.97 1zxfA16 GLY 41 HA3 -0.19 0.16 -0.13 -0.51 4.01 3.33 1zxfA16 ALA 42 H -0.15 -0.13 0.14 -0.55 8.40 7.71 1zxfA16 ALA 42 HA -0.15 0.21 0.68 -0.75 4.34 4.33 1zxfA16 ALA 42 HB3 -0.15 -0.06 0.16 -0.04 1.41 1.32 1zxfA16 PRO 43 HA -0.13 0.20 0.30 -0.51 4.44 4.30 1zxfA16 PRO 43 HB2 -0.10 -0.01 0.20 -0.04 2.28 2.33 1zxfA16 PRO 43 HB3 -0.10 0.06 0.18 -0.04 2.02 2.12 1zxfA16 PRO 43 HG2 -0.08 0.04 0.11 -0.04 2.03 2.05 1zxfA16 PRO 43 HG3 -0.10 0.09 0.11 -0.04 2.03 2.09 1zxfA16 PRO 43 HD2 -0.11 0.09 0.17 -0.04 3.68 3.80 1zxfA16 PRO 43 HD3 -0.12 0.09 0.25 -0.04 3.65 3.83 1zxfA16 LEU 44 H -0.14 0.72 -0.52 -0.55 8.37 7.88 1zxfA16 LEU 44 HA -0.16 0.16 0.56 -0.75 4.35 4.16 1zxfA16 LEU 44 HB2 -0.21 0.09 -0.11 -0.04 1.64 1.36 1zxfA16 LEU 44 HB3 -0.27 -0.25 0.06 -0.04 1.64 1.14 1zxfA16 LEU 44 HG -0.37 0.07 -0.37 -0.04 1.64 0.93 1zxfA16 LEU 44 HD13 -0.18 -0.00 -0.08 -0.04 0.93 0.63 1zxfA16 LEU 44 HD23 -0.87 -0.03 -0.32 -0.04 0.89 -0.37 1zxfA16 GLY 45 H -0.19 0.11 0.12 -0.55 8.43 7.93 1zxfA16 GLY 45 HA2 0.13 -0.11 0.23 -0.51 4.01 3.75 1zxfA16 GLY 45 HA3 0.21 0.20 0.46 -0.51 4.01 4.37 1zxfA16 VAL 46 H -0.25 0.60 -0.13 -0.55 8.24 7.91 1zxfA16 VAL 46 HA -0.40 0.07 1.07 -0.75 4.13 4.11 1zxfA16 VAL 46 HB -0.54 0.25 0.11 -0.04 2.12 1.89 1zxfA16 VAL 46 HG13 -0.66 -0.07 -0.32 -0.04 0.97 -0.12 1zxfA16 VAL 46 HG23 -1.77 -0.04 -0.16 -0.04 0.95 -1.06 1zxfA16 ASP 47 H -0.05 0.88 0.35 -0.55 8.40 9.03 1zxfA16 ASP 47 HA -0.04 0.19 0.97 -0.75 4.63 5.00 1zxfA16 ASP 47 HB2 0.25 0.12 0.04 -0.04 2.71 3.07 1zxfA16 ASP 47 HB3 0.19 -0.05 0.26 -0.04 2.70 3.06 1zxfA16 LYS 48 H -0.03 0.28 0.13 -0.55 8.42 8.24 1zxfA16 LYS 48 HA 0.02 0.13 0.48 -0.75 4.32 4.19 1zxfA16 LYS 48 HB2 0.03 0.01 0.03 -0.04 1.87 1.90 1zxfA16 LYS 48 HB3 0.09 0.02 0.04 -0.04 1.79 1.90 1zxfA16 LYS 48 HG2 0.07 -0.01 -0.07 -0.04 1.46 1.40 1zxfA16 LYS 48 HG3 -0.04 0.00 -0.17 -0.04 1.46 1.22 1zxfA16 LYS 48 HD2 -0.08 -0.11 -0.01 -0.04 1.69 1.44 1zxfA16 LYS 48 HD3 -0.04 0.01 0.00 -0.04 1.68 1.60 1zxfA16 LYS 48 HE2 -0.17 -0.14 -0.22 -0.04 2.99 2.41 1zxfA16 LYS 48 HE3 -0.27 -0.06 -0.33 -0.04 2.99 2.29 1zxfA16 LYS 49 H 0.02 -0.05 -0.19 -0.55 8.42 7.65 1zxfA16 LYS 49 HA 0.03 0.16 0.44 -0.75 4.32 4.20 1zxfA16 LYS 49 HB2 0.02 0.03 0.06 -0.04 1.87 1.94 1zxfA16 LYS 49 HB3 0.03 -0.12 0.13 -0.04 1.79 1.79 1zxfA16 LYS 49 HG2 0.02 0.04 -0.27 -0.04 1.46 1.22 1zxfA16 LYS 49 HG3 0.02 0.04 -0.03 -0.04 1.46 1.44 1zxfA16 LYS 49 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1zxfA16 LYS 49 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 1zxfA16 LYS 49 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1zxfA16 LYS 49 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 1zxfA16 GLY 50 H 0.04 -0.03 -0.04 -0.55 8.43 7.85 1zxfA16 GLY 50 HA2 0.02 0.15 0.55 -0.51 4.01 4.22 1zxfA16 GLY 50 HA3 0.02 -0.01 0.25 -0.51 4.01 3.76 1zxfA16 GLY 51 H 0.05 -0.01 -0.14 -0.55 8.43 7.79 1zxfA16 GLY 51 HA2 0.08 0.07 0.25 -0.51 4.01 3.89 1zxfA16 GLY 51 HA3 0.07 0.23 0.80 -0.51 4.01 4.60 1zxfA16 ARG 52 H 0.09 0.35 0.30 -0.55 8.46 8.64 1zxfA16 ARG 52 HA 0.25 0.07 0.76 -0.75 4.34 4.66 1zxfA16 ARG 52 HB2 0.04 0.10 0.04 -0.04 1.90 2.04 1zxfA16 ARG 52 HB3 0.01 0.13 -0.07 -0.04 1.80 1.83 1zxfA16 ARG 52 HG2 0.14 -0.12 0.00 -0.04 1.67 1.65 1zxfA16 ARG 52 HG3 -0.44 0.07 -0.12 -0.04 1.67 1.15 1zxfA16 ARG 52 HD2 -0.09 0.12 -0.20 -0.04 3.22 3.02 1zxfA16 ARG 52 HD3 0.02 -0.15 -0.49 -0.04 3.22 2.56 1zxfA16 TRP 53 H 0.45 0.59 0.29 -0.55 7.97 8.75 1zxfA16 TRP 53 HA -0.16 0.18 1.11 -0.75 4.62 5.00 1zxfA16 TRP 53 HB2 0.01 -0.30 0.27 -0.04 3.23 3.17 1zxfA16 TRP 53 HB3 -0.58 0.16 0.06 -0.04 3.23 2.82 1zxfA16 TRP 53 HD1 -0.04 -0.13 -0.26 -0.04 7.22 6.75 1zxfA16 TRP 53 HE1 0.02 -0.03 -0.21 -0.04 10.20 9.93 1zxfA16 TRP 53 HE3 -1.97 0.02 -0.07 -0.04 7.59 5.53 1zxfA16 TRP 53 HZ2 0.23 -0.06 -0.13 -0.04 7.44 7.43 1zxfA16 TRP 53 HZ3 -0.25 0.00 -0.03 -0.04 7.13 6.81 1zxfA16 TRP 53 HH2 -0.78 0.02 -0.05 -0.04 7.19 6.34 1zxfA16 TYR 54 H 0.07 0.40 0.04 -0.55 8.29 8.25 1zxfA16 TYR 54 HA 0.14 0.09 0.29 -0.75 4.56 4.33 1zxfA16 TYR 54 HB2 0.12 -0.05 0.06 -0.04 3.06 3.15 1zxfA16 TYR 54 HB3 0.09 0.11 -0.37 -0.04 2.98 2.77 1zxfA16 TYR 54 HD2 0.03 0.06 -0.18 -0.04 7.15 7.03 1zxfA16 TYR 54 HE2 -0.00 -0.06 -0.07 -0.04 6.85 6.68 1zxfA16 GLU 55 H 0.17 0.19 0.03 -0.55 8.60 8.43 1zxfA16 GLU 55 HA -0.26 0.07 0.82 -0.75 4.29 4.16 1zxfA16 GLU 55 HB2 -0.25 0.06 -0.19 -0.04 2.09 1.66 1zxfA16 GLU 55 HB3 -0.18 -0.05 0.01 -0.04 1.99 1.73 1zxfA16 GLU 55 HG2 -0.12 0.02 -0.13 -0.04 2.34 2.07 1zxfA16 GLU 55 HG3 -0.10 0.08 -0.48 -0.04 2.34 1.81 1zxfA16 ILE 56 H -0.14 0.11 0.00 -0.55 8.25 7.67 1zxfA16 ILE 56 HA 0.01 0.18 1.09 -0.75 4.18 4.69 1zxfA16 ILE 56 HB -0.07 -0.04 0.19 -0.04 1.89 1.93 1zxfA16 ILE 56 HG12 -0.17 -0.13 -0.13 -0.04 1.49 1.02 1zxfA16 ILE 56 HG13 -0.08 0.05 -0.03 -0.04 1.21 1.11 1zxfA16 ILE 56 HG23 -0.01 0.07 0.02 -0.04 0.93 0.97 1zxfA16 ILE 56 HD13 -0.08 0.03 -0.16 -0.04 0.88 0.63 1zxfA16 ASP 57 H 0.08 0.05 -0.15 -0.55 8.40 7.84 1zxfA16 ASP 57 HA 0.03 0.11 0.41 -0.75 4.63 4.43 1zxfA16 ASP 57 HB2 0.09 -0.16 -0.27 -0.04 2.71 2.32 1zxfA16 ASP 57 HB3 0.07 -0.16 0.10 -0.04 2.70 2.67 1zxfA16 GLU 58 H 0.02 0.15 0.14 -0.55 8.60 8.36 1zxfA16 GLU 58 HA 0.00 0.24 0.67 -0.75 4.29 4.46 1zxfA16 GLU 58 HB2 0.00 0.04 0.07 -0.04 2.09 2.17 1zxfA16 GLU 58 HB3 -0.00 0.05 0.09 -0.04 1.99 2.08 1zxfA16 GLU 58 HG2 0.02 -0.06 0.13 -0.04 2.34 2.38 1zxfA16 GLU 58 HG3 0.02 0.01 -0.07 -0.04 2.34 2.27 1zxfA16 GLN 59 H 0.03 -0.00 -0.06 -0.55 8.47 7.89 1zxfA16 GLN 59 HA 0.02 0.26 0.78 -0.75 4.36 4.67 1zxfA16 GLN 59 HB2 0.03 0.04 0.15 -0.04 2.15 2.32 1zxfA16 GLN 59 HB3 0.03 0.04 0.05 -0.04 2.02 2.09 1zxfA16 GLN 59 HG2 0.05 -0.10 -0.15 -0.04 2.40 2.16 1zxfA16 GLN 59 HG3 0.04 0.07 -0.00 -0.04 2.39 2.45 1zxfA16 GLN 59 HE21 0.07 -0.03 -0.02 -0.04 6.97 6.95 1zxfA16 GLN 59 HE22 0.06 0.06 0.05 -0.04 7.69 7.82 1zxfA16 GLY 60 H 0.03 0.13 -0.77 -0.55 8.43 7.28 1zxfA16 GLY 60 HA2 0.03 0.12 0.17 -0.51 4.01 3.82 1zxfA16 GLY 60 HA3 0.04 0.13 0.78 -0.51 4.01 4.45 1zxfA16 GLU 61 H 0.08 0.21 0.02 -0.55 8.60 8.36 1zxfA16 GLU 61 HA 0.15 0.07 0.90 -0.75 4.29 4.66 1zxfA16 GLU 61 HB2 0.15 0.01 0.05 -0.04 2.09 2.26 1zxfA16 GLU 61 HB3 0.45 0.06 0.18 -0.04 1.99 2.64 1zxfA16 GLU 61 HG2 0.11 0.06 -0.10 -0.04 2.34 2.38 1zxfA16 GLU 61 HG3 0.09 -0.12 -0.59 -0.04 2.34 1.68 1zxfA16 GLU 62 H 0.12 0.04 -0.09 -0.55 8.60 8.12 1zxfA16 GLU 62 HA 0.08 0.26 0.61 -0.75 4.29 4.49 1zxfA16 GLU 62 HB2 0.03 0.08 0.08 -0.04 2.09 2.25 1zxfA16 GLU 62 HB3 0.04 -0.02 0.00 -0.04 1.99 1.98 1zxfA16 GLU 62 HG2 0.06 -0.15 -0.01 -0.04 2.34 2.20 1zxfA16 GLU 62 HG3 0.07 0.05 0.16 -0.04 2.34 2.57 1zxfA16 HIS 63 H 0.26 0.45 0.06 -0.55 8.41 8.64 1zxfA16 HIS 63 HA 0.17 0.25 0.91 -0.75 4.63 5.20 1zxfA16 HIS 63 HB2 0.14 -0.11 -0.12 -0.04 3.26 3.12 1zxfA16 HIS 63 HB3 0.18 0.04 -0.06 -0.04 3.20 3.31 1zxfA16 HIS 63 HD2 -0.01 -0.16 -0.22 -0.04 6.97 6.53 1zxfA16 HIS 63 HE1 -0.15 0.17 0.04 -0.04 7.75 7.77 1zxfA16 THR 64 H 0.23 0.25 0.20 -0.55 8.28 8.41 1zxfA16 THR 64 HA 0.09 0.14 0.96 -0.75 4.39 4.83 1zxfA16 THR 64 HB -0.03 -0.03 -0.11 -0.04 4.32 4.11 1zxfA16 THR 64 HG23 -0.03 0.02 0.00 -0.04 1.22 1.16 1zxfA16 PHE 65 H 0.04 0.04 0.12 -0.55 8.34 7.99 1zxfA16 PHE 65 HA -0.29 0.48 0.18 -0.75 4.62 4.23 1zxfA16 PHE 65 HB2 0.15 0.16 -0.05 -0.04 3.15 3.37 1zxfA16 PHE 65 HB3 0.16 -0.03 0.04 -0.04 3.06 3.18 1zxfA16 PHE 65 HD2 -0.12 0.05 -0.22 -0.04 7.28 6.95 1zxfA16 PHE 65 HE2 0.15 -0.01 -0.07 -0.04 7.38 7.41 1zxfA16 PHE 65 HZ 0.50 -0.05 -0.06 -0.04 7.32 7.67 1zxfA16 GLY 66 H 0.14 0.40 0.32 -0.55 8.43 8.75 1zxfA16 GLY 66 HA2 -0.28 0.10 0.90 -0.51 4.01 4.21 1zxfA16 GLY 66 HA3 -0.58 0.05 0.27 -0.51 4.01 3.24 1zxfA16 LEU 67 H -0.15 0.66 0.15 -0.55 8.37 8.47 1zxfA16 LEU 67 HA 0.02 0.17 1.06 -0.75 4.35 4.85 1zxfA16 LEU 67 HB2 -0.03 0.10 0.03 -0.04 1.64 1.69 1zxfA16 LEU 67 HB3 -0.05 0.02 0.00 -0.04 1.64 1.57 1zxfA16 LEU 67 HG -0.09 -0.21 0.11 -0.04 1.64 1.40 1zxfA16 LEU 67 HD13 -0.05 0.02 -0.05 -0.04 0.93 0.81 1zxfA16 LEU 67 HD23 -0.11 -0.00 -0.33 -0.04 0.89 0.41 1zxfA16 ILE 68 H 0.12 0.37 0.18 -0.55 8.25 8.37 1zxfA16 ILE 68 HA 0.06 -0.02 0.67 -0.75 4.18 4.14 1zxfA16 ILE 68 HB 0.14 0.15 -0.02 -0.04 1.89 2.12 1zxfA16 ILE 68 HG12 0.57 -0.03 -0.21 -0.04 1.49 1.79 1zxfA16 ILE 68 HG13 0.47 -0.05 -0.33 -0.04 1.21 1.26 1zxfA16 ILE 68 HG23 0.16 -0.02 -0.24 -0.04 0.93 0.79 1zxfA16 ILE 68 HD13 0.18 -0.01 -0.24 -0.04 0.88 0.76 1zxfA16 ARG 69 H 0.03 0.76 0.46 -0.55 8.46 9.16 1zxfA16 ARG 69 HA 0.02 0.25 0.93 -0.75 4.34 4.78 1zxfA16 ARG 69 HB2 -0.00 -0.04 0.06 -0.04 1.90 1.88 1zxfA16 ARG 69 HB3 0.01 -0.03 0.03 -0.04 1.80 1.77 1zxfA16 ARG 69 HG2 -0.01 -0.06 -0.02 -0.04 1.67 1.54 1zxfA16 ARG 69 HG3 0.00 0.03 0.06 -0.04 1.67 1.73 1zxfA16 ARG 69 HD2 -0.01 0.16 -0.79 -0.04 3.22 2.54 1zxfA16 ARG 69 HD3 -0.04 -0.07 -0.15 -0.04 3.22 2.93 1zxfA16 LYS 70 H 0.06 0.30 0.25 -0.55 8.42 8.48 1zxfA16 LYS 70 HA 0.06 0.23 0.81 -0.75 4.32 4.66 1zxfA16 LYS 70 HB2 0.04 0.12 -0.07 -0.04 1.87 1.93 1zxfA16 LYS 70 HB3 0.05 -0.19 0.18 -0.04 1.79 1.79 1zxfA16 LYS 70 HG2 0.07 -0.02 -0.34 -0.04 1.46 1.13 1zxfA16 LYS 70 HG3 0.05 0.08 -0.09 -0.04 1.46 1.46 1zxfA16 LYS 70 HD2 0.05 -0.09 -0.08 -0.04 1.69 1.52 1zxfA16 LYS 70 HD3 0.05 0.03 -0.10 -0.04 1.68 1.62 1zxfA16 LYS 70 HE2 0.03 0.03 -0.04 -0.04 2.99 2.97 1zxfA16 LYS 70 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 1zxfA16 VAL 71 H 0.09 0.28 -0.00 -0.55 8.24 8.05 1zxfA16 VAL 71 HA 0.20 0.14 0.96 -0.75 4.13 4.68 1zxfA16 VAL 71 HB 0.10 0.07 0.22 -0.04 2.12 2.48 1zxfA16 VAL 71 HG13 0.24 -0.02 -0.04 -0.04 0.97 1.11 1zxfA16 VAL 71 HG23 0.13 0.02 -0.07 -0.04 0.95 0.99 1zxfA16 ASP 72 H 0.13 0.55 0.06 -0.55 8.40 8.59 1zxfA16 ASP 72 HA 0.01 0.18 0.88 -0.75 4.63 4.94 1zxfA16 ASP 72 HB2 0.05 -0.04 -0.01 -0.04 2.71 2.67 1zxfA16 ASP 72 HB3 0.03 -0.12 0.33 -0.04 2.70 2.89 1zxfA16 GLU 73 H -0.08 0.23 -0.22 -0.55 8.60 7.99 1zxfA16 GLU 73 HA -0.40 0.05 0.21 -0.75 4.29 3.39 1zxfA16 GLU 73 HB2 -0.19 0.03 0.08 -0.04 2.09 1.98 1zxfA16 GLU 73 HB3 -0.11 -0.00 -0.06 -0.04 1.99 1.78 1zxfA16 GLU 73 HG2 -0.07 -0.01 -0.64 -0.04 2.34 1.57 1zxfA16 GLU 73 HG3 -0.12 0.01 -0.42 -0.04 2.34 1.77 1zxfA16 PRO 74 HA -0.38 0.06 0.60 -0.51 4.44 4.22 1zxfA16 PRO 74 HB2 -0.10 -0.03 0.12 -0.04 2.28 2.23 1zxfA16 PRO 74 HB3 -0.05 0.10 -0.04 -0.04 2.02 1.99 1zxfA16 PRO 74 HG2 -0.09 0.02 0.06 -0.04 2.03 1.98 1zxfA16 PRO 74 HG3 -0.12 0.05 0.05 -0.04 2.03 1.96 1zxfA16 PRO 74 HD2 -0.21 0.11 0.13 -0.04 3.68 3.67 1zxfA16 PRO 74 HD3 -0.43 0.10 0.08 -0.04 3.65 3.36 1zxfA16 ASP 75 H 0.01 0.51 -0.13 -0.55 8.40 8.24 1zxfA16 ASP 75 HA 0.12 0.06 0.59 -0.75 4.63 4.65 1zxfA16 ASP 75 HB2 -0.01 0.01 -0.13 -0.04 2.71 2.55 1zxfA16 ASP 75 HB3 -0.00 0.31 0.09 -0.04 2.70 3.06 1zxfA16 THR 76 H 0.08 0.62 0.27 -0.55 8.28 8.70 1zxfA16 THR 76 HA 0.09 0.42 1.10 -0.75 4.39 5.24 1zxfA16 THR 76 HB 0.05 -0.05 -0.06 -0.04 4.32 4.22 1zxfA16 THR 76 HG23 0.03 0.02 -0.09 -0.04 1.22 1.13 1zxfA16 LEU 77 H 0.08 0.51 0.29 -0.55 8.37 8.70 1zxfA16 LEU 77 HA 0.20 0.36 1.04 -0.75 4.35 5.19 1zxfA16 LEU 77 HB2 0.30 -0.08 0.17 -0.04 1.64 1.99 1zxfA16 LEU 77 HB3 0.38 0.03 0.01 -0.04 1.64 2.03 1zxfA16 LEU 77 HG 0.53 0.10 -0.20 -0.04 1.64 2.04 1zxfA16 LEU 77 HD13 0.51 -0.04 -0.22 -0.04 0.93 1.13 1zxfA16 LEU 77 HD23 0.61 0.00 -0.12 -0.04 0.89 1.34 1zxfA16 VAL 78 H 0.09 0.48 0.26 -0.55 8.24 8.52 1zxfA16 VAL 78 HA -0.01 0.21 1.07 -0.75 4.13 4.65 1zxfA16 VAL 78 HB 0.03 -0.09 0.22 -0.04 2.12 2.23 1zxfA16 VAL 78 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.77 1zxfA16 VAL 78 HG23 0.03 0.01 -0.03 -0.04 0.95 0.92 1zxfA16 ILE 79 H -0.25 0.84 0.31 -0.55 8.25 8.59 1zxfA16 ILE 79 HA -0.12 0.10 0.94 -0.75 4.18 4.35 1zxfA16 ILE 79 HB 0.13 -0.01 -0.20 -0.04 1.89 1.76 1zxfA16 ILE 79 HG12 -0.51 0.00 -0.14 -0.04 1.49 0.79 1zxfA16 ILE 79 HG13 -1.05 -0.03 -0.37 -0.04 1.21 -0.28 1zxfA16 ILE 79 HG23 -0.21 0.03 -0.02 -0.04 0.93 0.69 1zxfA16 ILE 79 HD13 -0.44 0.00 -0.20 -0.04 0.88 0.21 1zxfA16 GLY 80 H -0.18 0.83 0.24 -0.55 8.43 8.77 1zxfA16 GLY 80 HA2 -0.19 -0.04 0.66 -0.51 4.01 3.93 1zxfA16 GLY 80 HA3 -0.11 0.14 0.27 -0.51 4.01 3.80 1zxfA16 TRP 81 H 0.13 0.34 -0.05 -0.55 7.97 7.84 1zxfA16 TRP 81 HA -0.09 0.10 0.57 -0.75 4.62 4.44 1zxfA16 TRP 81 HB2 0.12 0.18 0.16 -0.04 3.23 3.64 1zxfA16 TRP 81 HB3 -0.06 -0.08 0.25 -0.04 3.23 3.30 1zxfA16 TRP 81 HD1 -0.16 -0.03 -0.00 -0.04 7.22 6.99 1zxfA16 TRP 81 HE1 -0.17 0.03 0.09 -0.04 10.20 10.11 1zxfA16 TRP 81 HE3 -0.07 0.09 0.03 -0.04 7.59 7.59 1zxfA16 TRP 81 HZ2 -0.24 -0.12 0.01 -0.04 7.44 7.05 1zxfA16 TRP 81 HZ3 -0.38 0.07 -0.02 -0.04 7.13 6.76 1zxfA16 TRP 81 HH2 -0.46 0.03 -0.01 -0.04 7.19 6.71 1zxfA16 ARG 82 H -0.86 0.50 0.37 -0.55 8.46 7.92 1zxfA16 ARG 82 HA -0.40 0.04 0.86 -0.75 4.34 4.08 1zxfA16 ARG 82 HB2 -0.24 -0.06 -0.30 -0.04 1.90 1.26 1zxfA16 ARG 82 HB3 -0.29 -0.12 -0.34 -0.04 1.80 1.01 1zxfA16 ARG 82 HG2 -0.17 0.01 0.06 -0.04 1.67 1.52 1zxfA16 ARG 82 HG3 -0.16 0.02 0.02 -0.04 1.67 1.51 1zxfA16 ARG 82 HD2 -0.08 0.01 -0.19 -0.04 3.22 2.91 1zxfA16 ARG 82 HD3 -0.06 -0.04 0.00 -0.04 3.22 3.07 1zxfA16 LEU 83 H -2.51 -0.01 0.19 -0.55 8.37 5.49 1zxfA16 LEU 83 HA -2.07 -0.05 0.36 -0.75 4.35 1.84 1zxfA16 LEU 83 HB2 -0.50 -0.01 -0.31 -0.04 1.64 0.78 1zxfA16 LEU 83 HB3 -0.41 0.28 -0.18 -0.04 1.64 1.29 1zxfA16 LEU 83 HG 0.04 -0.25 0.08 -0.04 1.64 1.46 1zxfA16 LEU 83 HD13 0.09 0.02 -0.32 -0.04 0.93 0.68 1zxfA16 LEU 83 HD23 -0.09 0.07 -0.31 -0.04 0.89 0.51 1zxfA16 ASN 84 H -0.23 -0.06 0.14 -0.55 8.53 7.84 1zxfA16 ASN 84 HA -0.25 0.38 0.74 -0.75 4.76 4.87 1zxfA16 ASN 84 HB2 0.11 0.09 -0.02 -0.04 2.88 3.02 1zxfA16 ASN 84 HB3 -0.93 -0.01 -0.05 -0.04 2.79 1.76 1zxfA16 ASN 84 HD21 0.26 0.02 -0.07 -0.04 7.03 7.20 1zxfA16 ASN 84 HD22 0.21 0.04 -0.07 -0.04 7.74 7.88 1zxfA16 GLY 85 H 0.01 -0.12 0.09 -0.55 8.43 7.87 1zxfA16 GLY 85 HA2 0.12 0.16 0.29 -0.51 4.01 4.08 1zxfA16 GLY 85 HA3 0.08 -0.00 0.30 -0.51 4.01 3.88 1zxfA16 PHE 86 H 0.07 0.05 -0.49 -0.55 8.34 7.41 1zxfA16 PHE 86 HA -0.05 0.06 0.30 -0.75 4.62 4.18 1zxfA16 PHE 86 HB2 0.11 0.15 -0.05 -0.04 3.15 3.32 1zxfA16 PHE 86 HB3 0.05 0.19 0.31 -0.04 3.06 3.57 1zxfA16 PHE 86 HD2 -0.12 -0.00 0.02 -0.04 7.28 7.14 1zxfA16 PHE 86 HE2 -0.16 -0.01 0.04 -0.04 7.38 7.20 1zxfA16 PHE 86 HZ -0.05 -0.05 0.03 -0.04 7.32 7.20 1zxfA16 GLY 87 H 0.13 0.65 -0.66 -0.55 8.43 8.00 1zxfA16 GLY 87 HA2 -0.14 0.18 0.76 -0.51 4.01 4.30 1zxfA16 GLY 87 HA3 0.02 0.01 0.29 -0.51 4.01 3.82 1zxfA16 ARG 88 H -0.02 -0.11 -0.53 -0.55 8.46 7.25 1zxfA16 ARG 88 HA -0.02 0.22 0.67 -0.75 4.34 4.45 1zxfA16 ARG 88 HB2 0.00 -0.19 -0.10 -0.04 1.90 1.58 1zxfA16 ARG 88 HB3 0.01 0.02 -0.05 -0.04 1.80 1.75 1zxfA16 ARG 88 HG2 0.04 -0.03 -0.18 -0.04 1.67 1.46 1zxfA16 ARG 88 HG3 0.06 0.00 -0.10 -0.04 1.67 1.59 1zxfA16 ARG 88 HD2 0.02 -0.16 -0.26 -0.04 3.22 2.78 1zxfA16 ARG 88 HD3 0.01 0.07 -0.09 -0.04 3.22 3.17 1zxfA16 ILE 89 H -0.03 0.15 0.07 -0.55 8.25 7.89 1zxfA16 ILE 89 HA -0.08 0.18 0.75 -0.75 4.18 4.27 1zxfA16 ILE 89 HB -0.05 0.02 -0.02 -0.04 1.89 1.80 1zxfA16 ILE 89 HG12 -0.06 0.04 -0.04 -0.04 1.49 1.39 1zxfA16 ILE 89 HG13 -0.04 -0.04 -0.04 -0.04 1.21 1.04 1zxfA16 ILE 89 HG23 -0.03 0.02 0.15 -0.04 0.93 1.02 1zxfA16 ILE 89 HD13 -0.06 -0.02 -0.44 -0.04 0.88 0.32 1zxfA16 ASP 90 H -0.11 0.20 0.08 -0.55 8.40 8.02 1zxfA16 ASP 90 HA -0.15 0.08 0.46 -0.75 4.63 4.26 1zxfA16 ASP 90 HB2 -0.28 -0.08 -0.12 -0.04 2.71 2.18 1zxfA16 ASP 90 HB3 -0.23 0.07 -0.09 -0.04 2.70 2.41 1zxfA16 PRO 91 HA -0.35 0.14 0.59 -0.51 4.44 4.31 1zxfA16 PRO 91 HB2 -0.33 -0.02 -0.09 -0.04 2.28 1.80 1zxfA16 PRO 91 HB3 -1.39 0.00 0.01 -0.04 2.02 0.60 1zxfA16 PRO 91 HG2 0.19 0.00 0.00 -0.04 2.03 2.19 1zxfA16 PRO 91 HG3 -0.18 0.08 -0.06 -0.04 2.03 1.84 1zxfA16 PRO 91 HD2 -0.19 0.08 0.01 -0.04 3.68 3.54 1zxfA16 PRO 91 HD3 -0.01 0.27 0.15 -0.04 3.65 4.02 1zxfA16 ASP 92 H -0.16 0.32 0.06 -0.55 8.40 8.07 1zxfA16 ASP 92 HA -0.12 0.07 0.35 -0.75 4.63 4.17 1zxfA16 ASP 92 HB2 -0.10 -0.01 -0.24 -0.04 2.71 2.31 1zxfA16 ASP 92 HB3 -0.04 0.22 -0.07 -0.04 2.70 2.77 1zxfA16 ASN 93 H 0.10 0.62 -0.53 -0.55 8.53 8.17 1zxfA16 ASN 93 HA 0.04 0.10 0.31 -0.75 4.76 4.45 1zxfA16 ASN 93 HB2 0.50 -0.06 0.04 -0.04 2.88 3.32 1zxfA16 ASN 93 HB3 0.08 -0.03 0.02 -0.04 2.79 2.81 1zxfA16 ASN 93 HD21 0.17 0.48 0.25 -0.04 7.03 7.89 1zxfA16 ASN 93 HD22 0.08 -0.05 0.06 -0.04 7.74 7.80 1zxfA16 SER 94 H 0.21 0.03 -0.40 -0.55 8.46 7.76 1zxfA16 SER 94 HA -0.10 0.25 0.63 -0.75 4.49 4.51 1zxfA16 SER 94 HB2 0.30 -0.04 0.04 -0.04 3.95 4.21 1zxfA16 SER 94 HB3 -0.48 -0.11 0.20 -0.04 3.93 3.50 1zxfA16 SER 95 H 0.20 0.09 0.18 -0.55 8.46 8.38 1zxfA16 SER 95 HA 0.17 -0.16 0.37 -0.75 4.49 4.12 1zxfA16 SER 95 HB2 0.25 0.25 0.17 -0.04 3.95 4.58 1zxfA16 SER 95 HB3 0.26 0.06 0.28 -0.04 3.93 4.50 1zxfA16 GLU 96 H -0.07 -0.05 -0.29 -0.55 8.60 7.64 1zxfA16 GLU 96 HA -0.19 0.12 0.49 -0.75 4.29 3.96 1zxfA16 GLU 96 HB2 -0.10 0.04 -0.01 -0.04 2.09 1.98 1zxfA16 GLU 96 HB3 -0.03 -0.04 0.02 -0.04 1.99 1.90 1zxfA16 GLU 96 HG2 -0.05 0.02 -0.40 -0.04 2.34 1.87 1zxfA16 GLU 96 HG3 -0.12 -0.01 -0.33 -0.04 2.34 1.84 1zxfA16 PHE 97 H -0.54 0.88 0.35 -0.55 8.34 8.49 1zxfA16 PHE 97 HA -0.02 0.28 1.00 -0.75 4.62 5.13 1zxfA16 PHE 97 HB2 0.18 -0.04 -0.20 -0.04 3.15 3.05 1zxfA16 PHE 97 HB3 -0.06 -0.04 -0.08 -0.04 3.06 2.83 1zxfA16 PHE 97 HD2 -0.12 0.09 -0.08 -0.04 7.28 7.14 1zxfA16 PHE 97 HE2 0.25 -0.06 -0.10 -0.04 7.38 7.42 1zxfA16 PHE 97 HZ -0.07 -0.03 -0.11 -0.04 7.32 7.08 1zxfA16 THR 98 H 0.17 0.70 0.32 -0.55 8.28 8.92 1zxfA16 THR 98 HA 0.05 0.19 1.04 -0.75 4.39 4.92 1zxfA16 THR 98 HB 0.07 -0.03 0.25 -0.04 4.32 4.56 1zxfA16 THR 98 HG23 0.03 -0.00 -0.17 -0.04 1.22 1.04 1zxfA16 VAL 99 H 0.08 0.87 0.35 -0.55 8.24 8.99 1zxfA16 VAL 99 HA -0.10 0.05 0.66 -0.75 4.13 3.99 1zxfA16 VAL 99 HB -0.07 -0.08 0.26 -0.04 2.12 2.19 1zxfA16 VAL 99 HG13 -1.04 -0.00 -0.24 -0.04 0.97 -0.35 1zxfA16 VAL 99 HG23 0.20 0.03 -0.04 -0.04 0.95 1.10 1zxfA16 THR 100 H -0.19 0.52 0.22 -0.55 8.28 8.27 1zxfA16 THR 100 HA -0.07 0.19 0.99 -0.75 4.39 4.75 1zxfA16 THR 100 HB -0.08 0.06 0.36 -0.04 4.32 4.62 1zxfA16 THR 100 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 1zxfA16 PHE 101 H 0.04 0.76 0.25 -0.55 8.34 8.84 1zxfA16 PHE 101 HA -0.02 0.00 0.67 -0.75 4.62 4.52 1zxfA16 PHE 101 HB2 0.04 0.21 0.09 -0.04 3.15 3.45 1zxfA16 PHE 101 HB3 0.04 -0.11 -0.17 -0.04 3.06 2.79 1zxfA16 PHE 101 HD2 0.09 0.02 -0.26 -0.04 7.28 7.08 1zxfA16 PHE 101 HE2 0.17 0.01 -0.21 -0.04 7.38 7.32 1zxfA16 PHE 101 HZ -0.05 0.09 -0.24 -0.04 7.32 7.07 1zxfA16 VAL 102 H 0.11 0.45 0.06 -0.55 8.24 8.31 1zxfA16 VAL 102 HA 0.06 0.12 0.83 -0.75 4.13 4.38 1zxfA16 VAL 102 HB 0.03 0.11 0.28 -0.04 2.12 2.50 1zxfA16 VAL 102 HG13 0.02 0.00 -0.08 -0.04 0.97 0.87 1zxfA16 VAL 102 HG23 0.00 0.01 -0.01 -0.04 0.95 0.92 1zxfA16 ALA 103 H 0.05 0.23 0.17 -0.55 8.40 8.30 1zxfA16 ALA 103 HA 0.04 0.04 0.57 -0.75 4.34 4.23 1zxfA16 ALA 103 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1zxfA16 ASP 104 H 0.02 0.78 0.30 -0.55 8.40 8.95 1zxfA16 ASP 104 HA 0.01 0.21 0.94 -0.75 4.63 5.04 1zxfA16 ASP 104 HB2 0.02 0.06 -0.17 -0.04 2.71 2.57 1zxfA16 ASP 104 HB3 0.01 -0.14 0.00 -0.04 2.70 2.53 1zxfA16 GLY 105 H 0.01 0.28 0.07 -0.55 8.43 8.24 1zxfA16 GLY 105 HA2 0.00 0.10 0.35 -0.51 4.01 3.95 1zxfA16 GLY 105 HA3 0.00 0.12 0.29 -0.51 4.01 3.92 1zxfA16 GLN 106 H 0.00 0.00 -0.73 -0.55 8.47 7.20 1zxfA16 GLN 106 HA -0.00 -0.06 0.26 -0.75 4.36 3.80 1zxfA16 GLN 106 HB2 -0.00 -0.06 -0.20 -0.04 2.15 1.85 1zxfA16 GLN 106 HB3 -0.00 0.27 0.12 -0.04 2.02 2.37 1zxfA16 GLN 106 HG2 -0.00 0.04 0.18 -0.04 2.40 2.57 1zxfA16 GLN 106 HG3 -0.00 -0.07 0.10 -0.04 2.39 2.37 1zxfA16 GLN 106 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 1zxfA16 GLN 106 HE22 -0.00 0.00 0.04 -0.04 7.69 7.68 1zxfA16 LYS 107 H -0.00 0.14 -0.42 -0.55 8.42 7.59 1zxfA16 LYS 107 HA -0.01 0.18 0.61 -0.75 4.32 4.35 1zxfA16 LYS 107 HB2 -0.00 -0.00 -0.04 -0.04 1.87 1.78 1zxfA16 LYS 107 HB3 -0.01 0.07 0.08 -0.04 1.79 1.89 1zxfA16 LYS 107 HG2 -0.00 0.05 -0.29 -0.04 1.46 1.18 1zxfA16 LYS 107 HG3 -0.00 -0.00 -0.03 -0.04 1.46 1.38 1zxfA16 LYS 107 HD2 -0.01 0.25 0.09 -0.04 1.69 1.98 1zxfA16 LYS 107 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 1zxfA16 LYS 107 HE2 -0.01 -0.00 0.05 -0.04 2.99 2.99 1zxfA16 LYS 107 HE3 -0.01 0.01 0.05 -0.04 2.99 3.00 1zxfA16 LYS 108 H 0.00 0.24 0.25 -0.55 8.42 8.35 1zxfA16 LYS 108 HA 0.00 0.29 0.94 -0.75 4.32 4.80 1zxfA16 LYS 108 HB2 0.00 0.03 -0.03 -0.04 1.87 1.84 1zxfA16 LYS 108 HB3 0.01 0.05 0.16 -0.04 1.79 1.98 1zxfA16 LYS 108 HG2 0.02 -0.10 -0.01 -0.04 1.46 1.32 1zxfA16 LYS 108 HG3 0.01 0.13 0.07 -0.04 1.46 1.64 1zxfA16 LYS 108 HD2 0.01 0.04 -0.03 -0.04 1.69 1.66 1zxfA16 LYS 108 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.56 1zxfA16 LYS 108 HE2 0.02 -0.05 -0.07 -0.04 2.99 2.85 1zxfA16 LYS 108 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 1zxfA16 THR 109 H 0.03 0.58 0.19 -0.55 8.28 8.53 1zxfA16 THR 109 HA 0.05 0.29 0.59 -0.75 4.39 4.57 1zxfA16 THR 109 HB 0.03 -0.05 -0.28 -0.04 4.32 3.98 1zxfA16 THR 109 HG23 0.17 0.02 -0.47 -0.04 1.22 0.90 1zxfA16 ARG 110 H 0.06 0.47 0.20 -0.55 8.46 8.64 1zxfA16 ARG 110 HA 0.07 0.37 1.28 -0.75 4.34 5.31 1zxfA16 ARG 110 HB2 0.02 -0.07 0.08 -0.04 1.90 1.89 1zxfA16 ARG 110 HB3 0.01 -0.01 0.17 -0.04 1.80 1.93 1zxfA16 ARG 110 HG2 0.02 0.01 -0.13 -0.04 1.67 1.53 1zxfA16 ARG 110 HG3 0.00 -0.04 -0.06 -0.04 1.67 1.54 1zxfA16 ARG 110 HD2 -0.03 0.21 -0.26 -0.04 3.22 3.10 1zxfA16 ARG 110 HD3 -0.03 -0.06 -0.15 -0.04 3.22 2.95 1zxfA16 VAL 111 H 0.05 0.58 0.34 -0.55 8.24 8.66 1zxfA16 VAL 111 HA -0.08 0.24 0.92 -0.75 4.13 4.46 1zxfA16 VAL 111 HB 0.09 -0.04 -0.08 -0.04 2.12 2.05 1zxfA16 VAL 111 HG13 -0.36 0.02 -0.03 -0.04 0.97 0.55 1zxfA16 VAL 111 HG23 -0.84 0.01 -0.39 -0.04 0.95 -0.31 1zxfA16 ASP 112 H -0.20 0.80 0.38 -0.55 8.40 8.84 1zxfA16 ASP 112 HA -0.18 0.25 1.05 -0.75 4.63 5.00 1zxfA16 ASP 112 HB2 -0.08 0.01 -0.04 -0.04 2.71 2.56 1zxfA16 ASP 112 HB3 -0.08 -0.02 0.22 -0.04 2.70 2.79 1zxfA16 VAL 113 H -0.17 0.72 0.33 -0.55 8.24 8.57 1zxfA16 VAL 113 HA 0.02 0.36 1.11 -0.75 4.13 4.86 1zxfA16 VAL 113 HB 0.12 -0.20 0.23 -0.04 2.12 2.23 1zxfA16 VAL 113 HG13 0.60 0.01 -0.39 -0.04 0.97 1.15 1zxfA16 VAL 113 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.72 1zxfA16 GLU 114 H 0.11 0.52 0.32 -0.55 8.60 9.00 1zxfA16 GLU 114 HA 0.16 0.20 0.97 -0.75 4.29 4.86 1zxfA16 GLU 114 HB2 0.06 0.03 0.07 -0.04 2.09 2.21 1zxfA16 GLU 114 HB3 0.10 -0.04 0.23 -0.04 1.99 2.24 1zxfA16 GLU 114 HG2 0.17 -0.03 -0.24 -0.04 2.34 2.20 1zxfA16 GLU 114 HG3 0.13 0.03 0.00 -0.04 2.34 2.46 1zxfA16 HIS 115 H 0.28 0.61 0.23 -0.55 8.41 8.98 1zxfA16 HIS 115 HA 0.21 0.26 1.00 -0.75 4.63 5.34 1zxfA16 HIS 115 HB2 0.15 -0.04 -0.23 -0.04 3.26 3.10 1zxfA16 HIS 115 HB3 0.11 0.06 0.08 -0.04 3.20 3.40 1zxfA16 HIS 115 HD2 0.08 -0.17 -0.42 -0.04 6.97 6.42 1zxfA16 HIS 115 HE1 -0.62 -0.05 0.04 -0.04 7.75 7.08 1zxfA16 THR 116 H 0.20 0.32 0.01 -0.55 8.28 8.26 1zxfA16 THR 116 HA 0.21 0.09 0.88 -0.75 4.39 4.81 1zxfA16 THR 116 HB 0.08 0.06 0.05 -0.04 4.32 4.47 1zxfA16 THR 116 HG23 0.21 0.01 -0.11 -0.04 1.22 1.29 1zxfA16 HIS 117 H 0.26 -0.00 -0.01 -0.55 8.41 8.11 1zxfA16 HIS 117 HA 0.04 0.21 0.38 -0.75 4.63 4.50 1zxfA16 HIS 117 HB2 0.05 0.25 -0.11 -0.04 3.26 3.41 1zxfA16 HIS 117 HB3 0.11 -0.40 0.22 -0.04 3.20 3.09 1zxfA16 HIS 117 HD2 -0.10 -0.02 -0.23 -0.04 6.97 6.57 1zxfA16 HIS 117 HE1 -0.01 0.04 0.03 -0.04 7.75 7.76 1zxfA16 PHE 118 H 0.38 0.04 0.22 -0.55 8.34 8.43 1zxfA16 PHE 118 HA 0.08 0.24 0.35 -0.75 4.62 4.54 1zxfA16 PHE 118 HB2 0.05 -0.38 0.18 -0.04 3.15 2.96 1zxfA16 PHE 118 HB3 0.12 0.09 0.07 -0.04 3.06 3.30 1zxfA16 PHE 118 HD2 0.01 -0.10 -0.10 -0.04 7.28 7.05 1zxfA16 PHE 118 HE2 0.15 0.03 -0.02 -0.04 7.38 7.49 1zxfA16 PHE 118 HZ 0.07 0.09 0.02 -0.04 7.32 7.45 1zxfA16 ASP 119 H 0.31 -0.03 0.06 -0.55 8.40 8.19 1zxfA16 ASP 119 HA 0.19 0.14 -0.01 -0.75 4.63 4.19 1zxfA16 ASP 119 HB2 0.11 0.14 0.00 -0.04 2.71 2.92 1zxfA16 ASP 119 HB3 0.05 0.09 0.10 -0.04 2.70 2.90 1zxfA16 ARG 120 H 0.15 -0.10 -0.23 -0.55 8.46 7.73 1zxfA16 ARG 120 HA 0.09 0.16 0.31 -0.75 4.34 4.15 1zxfA16 ARG 120 HB2 0.03 0.01 -0.08 -0.04 1.90 1.82 1zxfA16 ARG 120 HB3 -0.01 0.11 0.14 -0.04 1.80 2.00 1zxfA16 ARG 120 HG2 0.03 0.49 0.10 -0.04 1.67 2.24 1zxfA16 ARG 120 HG3 0.09 -0.39 0.06 -0.04 1.67 1.39 1zxfA16 ARG 120 HD2 -0.00 -0.07 0.07 -0.04 3.22 3.17 1zxfA16 ARG 120 HD3 -0.02 -0.07 0.00 -0.04 3.22 3.09 1zxfA16 MET 121 H 0.10 0.20 -0.89 -0.55 8.47 7.34 1zxfA16 MET 121 HA -0.00 0.07 0.22 -0.75 4.52 4.06 1zxfA16 MET 121 HB2 -0.22 0.23 0.14 -0.04 2.15 2.26 1zxfA16 MET 121 HB3 -0.33 -0.08 0.21 -0.04 2.03 1.78 1zxfA16 MET 121 HG2 -0.08 0.14 0.08 -0.04 2.63 2.73 1zxfA16 MET 121 HG3 -0.33 -0.08 0.10 -0.04 2.56 2.21 1zxfA16 MET 121 HE3 -0.05 0.01 -0.10 -0.04 2.10 1.92 1zxfA16 GLY 122 H 0.11 0.29 -0.85 -0.55 8.43 7.43 1zxfA16 GLY 122 HA2 0.07 0.08 0.27 -0.51 4.01 3.92 1zxfA16 GLY 122 HA3 0.12 0.13 0.73 -0.51 4.01 4.49 1zxfA16 THR 123 H 0.02 0.19 0.18 -0.55 8.28 8.12 1zxfA16 THR 123 HA -0.05 0.13 0.26 -0.75 4.39 3.97 1zxfA16 THR 123 HB -0.05 0.07 0.09 -0.04 4.32 4.39 1zxfA16 THR 123 HG23 -0.01 0.03 0.08 -0.04 1.22 1.28 1zxfA16 LYS 124 H -0.12 0.19 0.11 -0.55 8.42 8.05 1zxfA16 LYS 124 HA -0.10 0.08 0.26 -0.75 4.32 3.81 1zxfA16 LYS 124 HB2 -0.22 0.04 0.05 -0.04 1.87 1.70 1zxfA16 LYS 124 HB3 -0.12 0.06 0.08 -0.04 1.79 1.77 1zxfA16 LYS 124 HG2 -0.07 0.03 0.02 -0.04 1.46 1.39 1zxfA16 LYS 124 HG3 -0.09 -0.04 0.09 -0.04 1.46 1.37 1zxfA16 LYS 124 HD2 -0.05 0.03 0.01 -0.04 1.69 1.64 1zxfA16 LYS 124 HD3 -0.08 0.02 0.02 -0.04 1.68 1.60 1zxfA16 LYS 124 HE2 -0.07 -0.01 0.00 -0.04 2.99 2.88 1zxfA16 LYS 124 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.90 1zxfA16 HIS 125 H -0.13 0.07 -0.67 -0.55 8.41 7.14 1zxfA16 HIS 125 HA 0.11 0.11 0.58 -0.75 4.63 4.68 1zxfA16 HIS 125 HB2 0.10 0.04 -0.33 -0.04 3.26 3.03 1zxfA16 HIS 125 HB3 0.33 0.17 -0.06 -0.04 3.20 3.60 1zxfA16 HIS 125 HD2 0.48 -0.01 -0.04 -0.04 6.97 7.36 1zxfA16 HIS 125 HE1 0.02 -0.00 0.03 -0.04 7.75 7.75 1zxfA16 ALA 126 H 0.05 0.52 -0.07 -0.55 8.40 8.36 1zxfA16 ALA 126 HA -0.05 -0.06 0.53 -0.75 4.34 4.01 1zxfA16 ALA 126 HB3 -0.43 0.09 0.14 -0.04 1.41 1.17 1zxfA16 LYS 127 H -0.12 0.51 -0.16 -0.55 8.42 8.08 1zxfA16 LYS 127 HA -0.16 0.06 0.44 -0.75 4.32 3.91 1zxfA16 LYS 127 HB2 -0.12 0.06 -0.02 -0.04 1.87 1.75 1zxfA16 LYS 127 HB3 -0.09 -0.02 0.07 -0.04 1.79 1.71 1zxfA16 LYS 127 HG2 -0.06 -0.01 -0.05 -0.04 1.46 1.29 1zxfA16 LYS 127 HG3 -0.06 0.02 -0.14 -0.04 1.46 1.24 1zxfA16 LYS 127 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.61 1zxfA16 LYS 127 HD3 -0.08 -0.05 0.08 -0.04 1.68 1.59 1zxfA16 LYS 127 HE2 -0.07 0.02 -0.03 -0.04 2.99 2.87 1zxfA16 LYS 127 HE3 -0.14 0.01 -0.04 -0.04 2.99 2.78 1zxfA16 ARG 128 H -0.05 0.44 -0.32 -0.55 8.46 7.97 1zxfA16 ARG 128 HA -0.04 0.03 0.44 -0.75 4.34 4.01 1zxfA16 ARG 128 HB2 -0.06 -0.01 -0.01 -0.04 1.90 1.79 1zxfA16 ARG 128 HB3 -0.04 0.09 0.15 -0.04 1.80 1.96 1zxfA16 ARG 128 HG2 -0.01 0.27 0.25 -0.04 1.67 2.14 1zxfA16 ARG 128 HG3 -0.14 -0.07 -0.22 -0.04 1.67 1.21 1zxfA16 ARG 128 HD2 0.07 0.00 -0.01 -0.04 3.22 3.24 1zxfA16 ARG 128 HD3 -0.09 -0.09 0.00 -0.04 3.22 3.00 1zxfA16 VAL 129 H -0.05 0.36 -0.32 -0.55 8.24 7.68 1zxfA16 VAL 129 HA 0.07 0.12 0.85 -0.75 4.13 4.42 1zxfA16 VAL 129 HB -0.09 0.14 0.10 -0.04 2.12 2.23 1zxfA16 VAL 129 HG13 -0.30 -0.04 0.07 -0.04 0.97 0.66 1zxfA16 VAL 129 HG23 -0.03 0.05 0.02 -0.04 0.95 0.95 1zxfA16 ARG 130 H -0.09 0.40 -0.19 -0.55 8.46 8.03 1zxfA16 ARG 130 HA -0.04 -0.00 0.33 -0.75 4.34 3.88 1zxfA16 ARG 130 HB2 -0.18 0.14 0.13 -0.04 1.90 1.95 1zxfA16 ARG 130 HB3 -0.08 0.10 0.21 -0.04 1.80 1.99 1zxfA16 ARG 130 HG2 -0.05 -0.03 -0.04 -0.04 1.67 1.51 1zxfA16 ARG 130 HG3 -0.01 -0.01 -0.24 -0.04 1.67 1.38 1zxfA16 ARG 130 HD2 0.06 0.01 0.06 -0.04 3.22 3.30 1zxfA16 ARG 130 HD3 0.09 -0.02 -0.02 -0.04 3.22 3.23 1zxfA16 ASN 131 H -0.02 0.39 -0.31 -0.55 8.53 8.05 1zxfA16 ASN 131 HA 0.01 0.07 0.35 -0.75 4.76 4.44 1zxfA16 ASN 131 HB2 0.01 -0.02 0.04 -0.04 2.88 2.87 1zxfA16 ASN 131 HB3 -0.01 0.03 0.09 -0.04 2.79 2.86 1zxfA16 ASN 131 HD21 -0.03 0.17 0.15 -0.04 7.03 7.28 1zxfA16 ASN 131 HD22 -0.02 0.19 0.25 -0.04 7.74 8.13 1zxfA16 GLY 132 H 0.05 0.31 -0.46 -0.55 8.43 7.79 1zxfA16 GLY 132 HA2 0.11 0.08 0.40 -0.51 4.01 4.08 1zxfA16 GLY 132 HA3 0.22 -0.02 0.34 -0.51 4.01 4.04 1zxfA16 MET 133 H -0.01 0.50 0.20 -0.55 8.47 8.62 1zxfA16 MET 133 HA 0.02 0.02 0.25 -0.75 4.52 4.05 1zxfA16 MET 133 HB2 -0.89 -0.03 0.14 -0.04 2.15 1.33 1zxfA16 MET 133 HB3 -1.66 -0.03 0.15 -0.04 2.03 0.45 1zxfA16 MET 133 HG2 -1.08 -0.01 0.05 -0.04 2.63 1.55 1zxfA16 MET 133 HG3 -0.39 0.19 0.12 -0.04 2.56 2.43 1zxfA16 MET 133 HE3 -0.20 0.04 -0.01 -0.04 2.10 1.89 1zxfA16 ASP 134 H -0.02 0.31 -0.25 -0.55 8.40 7.89 1zxfA16 ASP 134 HA 0.03 0.05 0.34 -0.75 4.63 4.30 1zxfA16 ASP 134 HB2 0.02 -0.01 0.15 -0.04 2.71 2.83 1zxfA16 ASP 134 HB3 0.03 0.20 0.08 -0.04 2.70 2.97 1zxfA16 LYS 135 H 0.06 0.29 -0.39 -0.55 8.42 7.82 1zxfA16 LYS 135 HA 0.06 0.16 0.75 -0.75 4.32 4.54 1zxfA16 LYS 135 HB2 0.08 0.12 0.08 -0.04 1.87 2.11 1zxfA16 LYS 135 HB3 0.07 -0.02 0.19 -0.04 1.79 1.98 1zxfA16 LYS 135 HG2 0.05 -0.03 -0.11 -0.04 1.46 1.33 1zxfA16 LYS 135 HG3 0.05 0.03 0.03 -0.04 1.46 1.52 1zxfA16 LYS 135 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 1zxfA16 LYS 135 HD3 0.05 -0.01 0.02 -0.04 1.68 1.69 1zxfA16 LYS 135 HE2 0.05 0.06 -0.02 -0.04 2.99 3.04 1zxfA16 LYS 135 HE3 0.04 -0.05 -0.35 -0.04 2.99 2.59 1zxfA16 GLY 136 H 0.11 0.31 -0.48 -0.55 8.43 7.83 1zxfA16 GLY 136 HA2 0.17 0.19 0.96 -0.51 4.01 4.82 1zxfA16 GLY 136 HA3 0.21 0.04 0.30 -0.51 4.01 4.04 1zxfA16 TRP 137 H 0.22 0.67 0.32 -0.55 7.97 8.63 1zxfA16 TRP 137 HA 0.03 0.02 0.26 -0.75 4.62 4.17 1zxfA16 TRP 137 HB2 -0.28 -0.02 0.22 -0.04 3.23 3.11 1zxfA16 TRP 137 HB3 -0.19 0.09 0.13 -0.04 3.23 3.22 1zxfA16 TRP 137 HD1 0.05 -0.02 0.02 -0.04 7.22 7.23 1zxfA16 TRP 137 HE1 0.21 0.03 -0.07 -0.04 10.20 10.33 1zxfA16 TRP 137 HE3 -0.30 0.06 -0.06 -0.04 7.59 7.24 1zxfA16 TRP 137 HZ2 -0.03 -0.01 -0.13 -0.04 7.44 7.22 1zxfA16 TRP 137 HZ3 -0.25 0.02 -0.23 -0.04 7.13 6.63 1zxfA16 TRP 137 HH2 -0.09 -0.02 -0.29 -0.04 7.19 6.75 1zxfA16 PRO 138 HA -0.23 0.06 0.46 -0.51 4.44 4.22 1zxfA16 PRO 138 HB2 -0.03 0.05 -0.02 -0.04 2.28 2.24 1zxfA16 PRO 138 HB3 -0.08 0.05 0.12 -0.04 2.02 2.07 1zxfA16 PRO 138 HG2 0.04 0.04 0.02 -0.04 2.03 2.09 1zxfA16 PRO 138 HG3 0.02 0.13 0.13 -0.04 2.03 2.27 1zxfA16 PRO 138 HD2 0.13 0.02 -0.04 -0.04 3.68 3.75 1zxfA16 PRO 138 HD3 0.14 0.13 0.16 -0.04 3.65 4.04 1zxfA16 THR 139 H 0.06 0.20 -0.42 -0.55 8.28 7.58 1zxfA16 THR 139 HA 0.05 0.06 0.45 -0.75 4.39 4.20 1zxfA16 THR 139 HB 0.12 0.14 0.03 -0.04 4.32 4.57 1zxfA16 THR 139 HG23 0.10 -0.01 -0.06 -0.04 1.22 1.20 1zxfA16 ILE 140 H 0.13 0.77 -0.05 -0.55 8.25 8.55 1zxfA16 ILE 140 HA 0.18 -0.08 0.49 -0.75 4.18 4.02 1zxfA16 ILE 140 HB 0.18 0.24 0.18 -0.04 1.89 2.45 1zxfA16 ILE 140 HG12 0.27 -0.24 0.09 -0.04 1.49 1.57 1zxfA16 ILE 140 HG13 0.27 0.38 0.01 -0.04 1.21 1.83 1zxfA16 ILE 140 HG23 0.25 -0.00 -0.12 -0.04 0.93 1.02 1zxfA16 ILE 140 HD13 0.55 0.01 -0.07 -0.04 0.88 1.32 1zxfA16 LEU 141 H -0.07 0.50 -0.18 -0.55 8.37 8.07 1zxfA16 LEU 141 HA -0.04 -0.01 0.30 -0.75 4.35 3.85 1zxfA16 LEU 141 HB2 -0.15 0.23 0.19 -0.04 1.64 1.88 1zxfA16 LEU 141 HB3 -0.14 -0.06 0.03 -0.04 1.64 1.43 1zxfA16 LEU 141 HG -0.59 0.28 0.06 -0.04 1.64 1.34 1zxfA16 LEU 141 HD13 -0.68 -0.02 -0.04 -0.04 0.93 0.15 1zxfA16 LEU 141 HD23 -0.92 -0.04 -0.06 -0.04 0.89 -0.18 1zxfA16 GLN 142 H 0.04 0.44 -0.30 -0.55 8.47 8.10 1zxfA16 GLN 142 HA 0.06 0.02 0.39 -0.75 4.36 4.07 1zxfA16 GLN 142 HB2 0.06 0.11 0.16 -0.04 2.15 2.45 1zxfA16 GLN 142 HB3 0.04 -0.03 0.06 -0.04 2.02 2.05 1zxfA16 GLN 142 HG2 0.01 0.33 0.17 -0.04 2.40 2.87 1zxfA16 GLN 142 HG3 0.02 -0.03 0.04 -0.04 2.39 2.38 1zxfA16 GLN 142 HE21 -0.02 -0.02 -0.06 -0.04 6.97 6.83 1zxfA16 GLN 142 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 1zxfA16 SER 143 H 0.13 0.49 -0.07 -0.55 8.46 8.46 1zxfA16 SER 143 HA 0.19 0.06 0.57 -0.75 4.49 4.55 1zxfA16 SER 143 HB2 0.21 0.08 0.13 -0.04 3.95 4.32 1zxfA16 SER 143 HB3 0.36 -0.11 0.13 -0.04 3.93 4.26 1zxfA16 PHE 144 H 0.22 0.53 -0.31 -0.55 8.34 8.23 1zxfA16 PHE 144 HA -0.21 0.05 0.45 -0.75 4.62 4.15 1zxfA16 PHE 144 HB2 0.06 0.08 -0.05 -0.04 3.15 3.20 1zxfA16 PHE 144 HB3 0.03 0.18 0.22 -0.04 3.06 3.45 1zxfA16 PHE 144 HD2 0.09 0.06 -0.18 -0.04 7.28 7.21 1zxfA16 PHE 144 HE2 0.30 -0.03 -0.20 -0.04 7.38 7.41 1zxfA16 PHE 144 HZ 0.30 0.02 -0.03 -0.04 7.32 7.57 1zxfA16 GLN 145 H 0.19 0.66 0.01 -0.55 8.47 8.78 1zxfA16 GLN 145 HA -0.13 -0.05 0.47 -0.75 4.36 3.89 1zxfA16 GLN 145 HB2 0.07 0.15 0.16 -0.04 2.15 2.48 1zxfA16 GLN 145 HB3 0.02 -0.04 0.06 -0.04 2.02 2.02 1zxfA16 GLN 145 HG2 0.08 0.06 0.12 -0.04 2.40 2.61 1zxfA16 GLN 145 HG3 0.13 -0.08 0.02 -0.04 2.39 2.41 1zxfA16 GLN 145 HE21 0.07 -0.01 0.04 -0.04 6.97 7.03 1zxfA16 GLN 145 HE22 0.08 -0.06 -0.08 -0.04 7.69 7.59 1zxfA16 ASP 146 H 0.04 0.28 -0.50 -0.55 8.40 7.67 1zxfA16 ASP 146 HA 0.03 0.02 0.35 -0.75 4.63 4.27 1zxfA16 ASP 146 HB2 0.10 0.14 0.19 -0.04 2.71 3.09 1zxfA16 ASP 146 HB3 0.26 0.13 0.26 -0.04 2.70 3.29 1zxfA16 LYS 147 H -0.05 0.59 -0.03 -0.55 8.42 8.37 1zxfA16 LYS 147 HA 0.11 0.07 0.46 -0.75 4.32 4.21 1zxfA16 LYS 147 HB2 -0.32 0.02 0.15 -0.04 1.87 1.68 1zxfA16 LYS 147 HB3 -0.83 0.05 0.09 -0.04 1.79 1.06 1zxfA16 LYS 147 HG2 -0.61 0.04 -0.03 -0.04 1.46 0.81 1zxfA16 LYS 147 HG3 -0.24 -0.06 -0.07 -0.04 1.46 1.05 1zxfA16 LYS 147 HD2 0.29 -0.03 0.06 -0.04 1.69 1.97 1zxfA16 LYS 147 HD3 0.04 0.05 0.01 -0.04 1.68 1.73 1zxfA16 LYS 147 HE2 0.29 0.02 -0.01 -0.04 2.99 3.25 1zxfA16 LYS 147 HE3 0.30 0.03 -0.03 -0.04 2.99 3.24 1zxfA16 ILE 148 H -0.35 0.44 -0.24 -0.55 8.25 7.56 1zxfA16 ILE 148 HA -0.27 0.05 0.35 -0.75 4.18 3.56 1zxfA16 ILE 148 HB -0.34 0.09 0.15 -0.04 1.89 1.76 1zxfA16 ILE 148 HG12 -0.47 -0.04 -0.12 -0.04 1.49 0.81 1zxfA16 ILE 148 HG13 -0.79 0.19 0.03 -0.04 1.21 0.60 1zxfA16 ILE 148 HG23 -0.18 -0.03 -0.18 -0.04 0.93 0.50 1zxfA16 ILE 148 HD13 -0.98 -0.03 -0.22 -0.04 0.88 -0.39 1zxfA16 ASP 149 H -0.10 0.84 -0.15 -0.55 8.40 8.44 1zxfA16 ASP 149 HA -0.05 -0.03 0.42 -0.75 4.63 4.22 1zxfA16 ASP 149 HB2 -0.03 0.12 0.16 -0.04 2.71 2.92 1zxfA16 ASP 149 HB3 -0.02 0.14 0.11 -0.04 2.70 2.88 1zxfA16 GLU 150 H -0.03 0.39 -0.51 -0.55 8.60 7.90 1zxfA16 GLU 150 HA 0.00 -0.18 0.55 -0.75 4.29 3.91 1zxfA16 GLU 150 HB2 0.02 0.25 0.13 -0.04 2.09 2.44 1zxfA16 GLU 150 HB3 0.04 -0.03 0.00 -0.04 1.99 1.96 1zxfA16 GLU 150 HG2 0.03 -0.09 -0.03 -0.04 2.34 2.21 1zxfA16 GLU 150 HG3 0.06 0.30 0.15 -0.04 2.34 2.81 1zxfA16 GLU 151 H -0.05 0.29 -0.19 -0.55 8.60 8.10 1zxfA16 GLU 151 HA -0.01 0.05 0.41 -0.75 4.29 3.99 1zxfA16 GLU 151 HB2 -0.08 0.09 0.07 -0.04 2.09 2.13 1zxfA16 GLU 151 HB3 -0.04 -0.05 0.12 -0.04 1.99 1.98 1zxfA16 GLU 151 HG2 -0.11 0.20 0.14 -0.04 2.34 2.52 1zxfA16 GLU 151 HG3 -0.10 -0.10 0.01 -0.04 2.34 2.11 1zxfA16 GLY 152 H -0.04 0.05 -0.71 -0.55 8.43 7.19 1zxfA16 GLY 152 HA2 -0.02 0.14 0.80 -0.51 4.01 4.41 1zxfA16 GLY 152 HA3 -0.02 -0.05 0.39 -0.51 4.01 3.82 1zxfA16 ALA 153 H -0.01 0.35 0.28 -0.55 8.40 8.47 1zxfA16 ALA 153 HA -0.00 0.20 0.69 -0.75 4.34 4.47 1zxfA16 ALA 153 HB3 -0.01 0.00 -0.04 -0.04 1.41 1.33 1zxfA16 LYS 154 H -0.01 0.53 0.33 -0.55 8.42 8.72 1zxfA16 LYS 154 HA -0.01 0.04 0.38 -0.75 4.32 3.99 1zxfA16 LYS 154 HB2 -0.01 -0.04 -0.19 -0.04 1.87 1.59 1zxfA16 LYS 154 HB3 0.00 -0.05 -0.17 -0.04 1.79 1.53 1zxfA16 LYS 154 HG2 -0.00 0.01 -0.20 -0.04 1.46 1.23 1zxfA16 LYS 154 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1zxfA16 LYS 154 HD2 0.02 0.04 -0.04 -0.04 1.69 1.67 1zxfA16 LYS 154 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1zxfA16 LYS 154 HE2 -0.00 -0.09 -0.01 -0.04 2.99 2.85 1zxfA16 LYS 154 HE3 0.01 -0.02 0.08 -0.04 2.99 3.02 1zxfA16 LYS 155 H 0.00 0.20 -0.27 -0.55 8.42 7.79 1zxfA16 LYS 155 HA 0.00 0.23 0.68 -0.75 4.32 4.47 1zxfA16 LYS 155 HB2 0.02 0.00 0.03 -0.04 1.87 1.87 1zxfA16 LYS 155 HB3 0.02 -0.02 -0.07 -0.04 1.79 1.69 1zxfA16 LYS 155 HG2 0.01 0.01 0.08 -0.04 1.46 1.52 1zxfA16 LYS 155 HG3 0.01 0.04 -0.00 -0.04 1.46 1.47 1zxfA16 LYS 155 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 1zxfA16 LYS 155 HD3 0.05 -0.05 -0.05 -0.04 1.68 1.59 1zxfA16 LYS 155 HE2 0.02 0.04 -0.37 -0.04 2.99 2.64 1zxfA16 LYS 155 HE3 0.02 0.03 -0.07 -0.04 2.99 2.92