============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 26 0.840 1.057 3.882 -3.867 -99.200 -91.000 PHE 43 1.000 -2.197 -1.245 5.242 -99.200 -91.000 TYR 44 0.840 -2.483 -11.173 9.282 -99.200 -91.000 TYR 46 0.840 -8.034 -2.013 9.708 -99.200 -91.000 PHE 63 1.000 6.974 2.476 -5.965 -99.200 -91.000 PHE 65 1.000 0.133 -0.277 -5.963 -99.200 -91.000 PHE 68 1.000 -6.377 -5.279 3.665 -99.200 -91.000 TYR 79 0.840 -12.431 4.222 2.971 -99.200 -91.000 TYR 84 0.840 0.609 2.734 11.408 -99.200 -91.000 TYR 86 0.840 6.912 1.179 10.122 -99.200 -91.000 TYR 89 0.840 10.928 6.978 9.416 -99.200 -91.000 PHE 95 1.000 -9.638 2.072 -2.042 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4aA20 GLY 1 HA2 -0.01 -0.10 0.22 -0.51 4.01 3.61 1x4aA20 GLY 1 HA3 -0.01 -0.02 0.13 -0.51 4.01 3.60 1x4aA20 SER 2 H -0.00 0.10 0.14 -0.55 8.46 8.15 1x4aA20 SER 2 HA 0.00 0.27 1.01 -0.75 4.49 5.02 1x4aA20 SER 2 HB2 0.00 -0.04 0.06 -0.04 3.95 3.94 1x4aA20 SER 2 HB3 0.01 -0.05 -0.05 -0.04 3.93 3.79 1x4aA20 SER 3 H 0.01 0.29 0.15 -0.55 8.46 8.36 1x4aA20 SER 3 HA 0.01 0.05 0.59 -0.75 4.49 4.39 1x4aA20 SER 3 HB2 0.00 0.02 -0.08 -0.04 3.95 3.85 1x4aA20 SER 3 HB3 0.02 0.04 -0.04 -0.04 3.93 3.90 1x4aA20 GLY 4 H 0.02 0.16 -0.02 -0.55 8.43 8.04 1x4aA20 GLY 4 HA2 0.03 0.08 0.36 -0.51 4.01 3.97 1x4aA20 GLY 4 HA3 0.02 0.11 0.67 -0.51 4.01 4.30 1x4aA20 SER 5 H 0.01 0.07 -0.05 -0.55 8.46 7.94 1x4aA20 SER 5 HA 0.01 -0.04 0.36 -0.75 4.49 4.08 1x4aA20 SER 5 HB2 0.02 0.12 -0.36 -0.04 3.95 3.69 1x4aA20 SER 5 HB3 0.02 0.07 -0.05 -0.04 3.93 3.92 1x4aA20 SER 6 H 0.01 0.09 0.11 -0.55 8.46 8.13 1x4aA20 SER 6 HA 0.01 0.15 0.62 -0.75 4.49 4.52 1x4aA20 SER 6 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 1x4aA20 SER 6 HB3 0.01 -0.02 0.15 -0.04 3.93 4.02 1x4aA20 GLY 7 H 0.01 0.24 0.08 -0.55 8.43 8.21 1x4aA20 GLY 7 HA2 -0.00 0.12 0.91 -0.51 4.01 4.53 1x4aA20 GLY 7 HA3 0.00 0.07 0.32 -0.51 4.01 3.89 1x4aA20 MET 8 H -0.01 0.10 -0.01 -0.55 8.47 8.00 1x4aA20 MET 8 HA -0.01 0.04 0.34 -0.75 4.52 4.13 1x4aA20 MET 8 HB2 -0.01 0.00 0.03 -0.04 2.15 2.13 1x4aA20 MET 8 HB3 -0.01 -0.01 0.08 -0.04 2.03 2.05 1x4aA20 MET 8 HG2 -0.01 0.02 -0.07 -0.04 2.63 2.52 1x4aA20 MET 8 HG3 -0.01 -0.01 -0.09 -0.04 2.56 2.41 1x4aA20 MET 8 HE3 -0.00 0.01 0.05 -0.04 2.10 2.11 1x4aA20 SER 9 H -0.02 0.21 0.18 -0.55 8.46 8.29 1x4aA20 SER 9 HA -0.04 0.01 0.52 -0.75 4.49 4.22 1x4aA20 SER 9 HB2 -0.06 0.09 -0.27 -0.04 3.95 3.68 1x4aA20 SER 9 HB3 -0.07 0.09 -0.03 -0.04 3.93 3.88 1x4aA20 GLY 10 H -0.04 0.08 0.09 -0.55 8.43 8.02 1x4aA20 GLY 10 HA2 -0.02 0.05 0.40 -0.51 4.01 3.93 1x4aA20 GLY 10 HA3 -0.02 0.03 0.36 -0.51 4.01 3.87 1x4aA20 GLY 11 H -0.02 0.20 0.20 -0.55 8.43 8.27 1x4aA20 GLY 11 HA2 -0.02 0.15 0.78 -0.51 4.01 4.41 1x4aA20 GLY 11 HA3 -0.01 0.00 0.27 -0.51 4.01 3.76 1x4aA20 GLY 12 H -0.02 0.13 0.02 -0.55 8.43 8.01 1x4aA20 GLY 12 HA2 -0.02 0.05 0.39 -0.51 4.01 3.92 1x4aA20 GLY 12 HA3 -0.02 0.13 0.63 -0.51 4.01 4.24 1x4aA20 VAL 13 H -0.03 0.33 0.08 -0.55 8.24 8.07 1x4aA20 VAL 13 HA -0.03 0.07 0.65 -0.75 4.13 4.06 1x4aA20 VAL 13 HB -0.04 0.09 -0.19 -0.04 2.12 1.94 1x4aA20 VAL 13 HG13 -0.07 0.00 -0.05 -0.04 0.97 0.81 1x4aA20 VAL 13 HG23 -0.08 -0.02 -0.13 -0.04 0.95 0.68 1x4aA20 ILE 14 H -0.03 0.07 0.06 -0.55 8.25 7.80 1x4aA20 ILE 14 HA -0.03 -0.00 0.29 -0.75 4.18 3.69 1x4aA20 ILE 14 HB -0.04 -0.13 0.18 -0.04 1.89 1.86 1x4aA20 ILE 14 HG12 -0.09 -0.06 -0.64 -0.04 1.49 0.66 1x4aA20 ILE 14 HG13 -0.06 0.32 -0.06 -0.04 1.21 1.38 1x4aA20 ILE 14 HG23 -0.05 -0.00 -0.04 -0.04 0.93 0.80 1x4aA20 ILE 14 HD13 -0.08 -0.03 -0.05 -0.04 0.88 0.68 1x4aA20 ARG 15 H -0.03 0.02 0.14 -0.55 8.46 8.04 1x4aA20 ARG 15 HA -0.02 -0.05 0.37 -0.75 4.34 3.88 1x4aA20 ARG 15 HB2 -0.02 0.09 0.04 -0.04 1.90 1.97 1x4aA20 ARG 15 HB3 -0.02 -0.06 0.14 -0.04 1.80 1.82 1x4aA20 ARG 15 HG2 -0.04 -0.06 0.12 -0.04 1.67 1.66 1x4aA20 ARG 15 HG3 -0.03 0.06 -0.03 -0.04 1.67 1.62 1x4aA20 ARG 15 HD2 -0.02 -0.01 0.05 -0.04 3.22 3.19 1x4aA20 ARG 15 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 1x4aA20 GLY 16 H -0.02 -0.03 0.20 -0.55 8.43 8.04 1x4aA20 GLY 16 HA2 -0.02 0.11 0.49 -0.51 4.01 4.07 1x4aA20 GLY 16 HA3 -0.02 -0.01 0.37 -0.51 4.01 3.85 1x4aA20 PRO 17 HA -0.02 0.03 0.52 -0.51 4.44 4.45 1x4aA20 PRO 17 HB2 -0.03 0.01 0.03 -0.04 2.28 2.24 1x4aA20 PRO 17 HB3 -0.03 -0.02 0.13 -0.04 2.02 2.06 1x4aA20 PRO 17 HG2 -0.02 0.09 0.06 -0.04 2.03 2.12 1x4aA20 PRO 17 HG3 -0.02 0.16 0.13 -0.04 2.03 2.26 1x4aA20 PRO 17 HD2 -0.02 0.06 0.22 -0.04 3.68 3.90 1x4aA20 PRO 17 HD3 -0.02 0.15 0.27 -0.04 3.65 4.01 1x4aA20 ALA 18 H -0.03 -0.10 0.13 -0.55 8.40 7.85 1x4aA20 ALA 18 HA -0.02 0.23 0.76 -0.75 4.34 4.56 1x4aA20 ALA 18 HB3 -0.02 -0.00 -0.07 -0.04 1.41 1.28 1x4aA20 GLY 19 H -0.03 -0.08 0.11 -0.55 8.43 7.89 1x4aA20 GLY 19 HA2 -0.04 -0.01 0.28 -0.51 4.01 3.74 1x4aA20 GLY 19 HA3 -0.03 0.30 0.88 -0.51 4.01 4.66 1x4aA20 ASN 20 H -0.03 -0.12 0.15 -0.55 8.53 7.98 1x4aA20 ASN 20 HA -0.01 0.34 1.03 -0.75 4.76 5.36 1x4aA20 ASN 20 HB2 -0.01 -0.07 0.03 -0.04 2.88 2.78 1x4aA20 ASN 20 HB3 -0.01 -0.06 0.07 -0.04 2.79 2.74 1x4aA20 ASN 20 HD21 -0.01 0.00 -0.09 -0.04 7.03 6.88 1x4aA20 ASN 20 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.71 1x4aA20 ASN 21 H -0.02 -0.15 0.17 -0.55 8.53 7.98 1x4aA20 ASN 21 HA -0.02 0.25 0.76 -0.75 4.76 5.01 1x4aA20 ASN 21 HB2 -0.00 -0.13 0.03 -0.04 2.88 2.73 1x4aA20 ASN 21 HB3 0.00 0.02 -0.06 -0.04 2.79 2.71 1x4aA20 ASN 21 HD21 -0.00 -0.07 -0.10 -0.04 7.03 6.82 1x4aA20 ASN 21 HD22 -0.00 0.06 -0.11 -0.04 7.74 7.65 1x4aA20 ASP 22 H -0.02 0.02 0.14 -0.55 8.40 7.99 1x4aA20 ASP 22 HA -0.02 -0.01 0.44 -0.75 4.63 4.29 1x4aA20 ASP 22 HB2 -0.14 0.27 0.30 -0.04 2.71 3.10 1x4aA20 ASP 22 HB3 -0.14 0.07 0.10 -0.04 2.70 2.69 1x4aA20 CYS 23 H 0.04 0.13 0.03 -0.55 8.50 8.16 1x4aA20 CYS 23 HA 0.12 0.25 0.80 -0.75 4.58 4.99 1x4aA20 CYS 23 HB2 0.08 0.07 -0.04 -0.04 2.97 3.03 1x4aA20 CYS 23 HB3 0.15 -0.01 -0.09 -0.04 2.97 2.98 1x4aA20 ARG 24 H 0.13 0.16 -0.08 -0.55 8.46 8.11 1x4aA20 ARG 24 HA 0.16 0.33 1.24 -0.75 4.34 5.31 1x4aA20 ARG 24 HB2 0.10 -0.05 0.11 -0.04 1.90 2.03 1x4aA20 ARG 24 HB3 0.17 0.08 -0.04 -0.04 1.80 1.97 1x4aA20 ARG 24 HG2 0.07 0.07 -0.15 -0.04 1.67 1.62 1x4aA20 ARG 24 HG3 0.04 -0.07 -0.08 -0.04 1.67 1.51 1x4aA20 ARG 24 HD2 0.06 0.02 -0.11 -0.04 3.22 3.15 1x4aA20 ARG 24 HD3 0.00 -0.01 -0.09 -0.04 3.22 3.08 1x4aA20 ILE 25 H 0.18 0.65 0.40 -0.55 8.25 8.93 1x4aA20 ILE 25 HA 0.27 0.20 0.95 -0.75 4.18 4.84 1x4aA20 ILE 25 HB -0.03 0.03 0.02 -0.04 1.89 1.87 1x4aA20 ILE 25 HG12 0.20 0.03 0.04 -0.04 1.49 1.73 1x4aA20 ILE 25 HG13 -0.07 -0.11 -0.00 -0.04 1.21 0.98 1x4aA20 ILE 25 HG23 0.00 0.02 -0.24 -0.04 0.93 0.68 1x4aA20 ILE 25 HD13 0.18 0.01 -0.08 -0.04 0.88 0.95 1x4aA20 TYR 26 H 0.09 0.42 0.22 -0.55 8.29 8.47 1x4aA20 TYR 26 HA -0.59 0.14 1.12 -0.75 4.56 4.47 1x4aA20 TYR 26 HB2 -0.43 -0.06 -0.05 -0.04 3.06 2.48 1x4aA20 TYR 26 HB3 -0.13 0.33 0.21 -0.04 2.98 3.34 1x4aA20 TYR 26 HD2 -1.29 -0.02 -0.11 -0.04 7.15 5.69 1x4aA20 TYR 26 HE2 -0.03 -0.03 -0.10 -0.04 6.85 6.65 1x4aA20 VAL 27 H -0.68 0.63 0.34 -0.55 8.24 7.98 1x4aA20 VAL 27 HA -0.24 0.15 0.96 -0.75 4.13 4.25 1x4aA20 VAL 27 HB -0.29 -0.01 0.10 -0.04 2.12 1.88 1x4aA20 VAL 27 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.75 1x4aA20 VAL 27 HG23 -0.26 -0.01 -0.20 -0.04 0.95 0.45 1x4aA20 GLY 28 H -0.21 0.68 0.20 -0.55 8.43 8.55 1x4aA20 GLY 28 HA2 -0.25 0.14 0.85 -0.51 4.01 4.24 1x4aA20 GLY 28 HA3 -0.10 0.06 0.34 -0.51 4.01 3.80 1x4aA20 ASN 29 H 0.01 0.12 0.10 -0.55 8.53 8.23 1x4aA20 ASN 29 HA 0.03 -0.00 0.40 -0.75 4.76 4.43 1x4aA20 ASN 29 HB2 0.04 -0.11 -0.14 -0.04 2.88 2.63 1x4aA20 ASN 29 HB3 0.05 0.12 0.43 -0.04 2.79 3.35 1x4aA20 ASN 29 HD21 0.07 -0.18 0.00 -0.04 7.03 6.89 1x4aA20 ASN 29 HD22 0.09 0.94 0.19 -0.04 7.74 8.91 1x4aA20 LEU 30 H -0.02 0.10 0.04 -0.55 8.37 7.95 1x4aA20 LEU 30 HA -0.09 0.23 0.82 -0.75 4.35 4.56 1x4aA20 LEU 30 HB2 -0.10 0.30 0.03 -0.04 1.64 1.82 1x4aA20 LEU 30 HB3 -0.19 -0.04 -0.02 -0.04 1.64 1.35 1x4aA20 LEU 30 HG -0.10 0.06 -0.65 -0.04 1.64 0.91 1x4aA20 LEU 30 HD13 -0.16 -0.00 -0.17 -0.04 0.93 0.56 1x4aA20 LEU 30 HD23 -0.16 -0.03 -0.11 -0.04 0.89 0.55 1x4aA20 PRO 31 HA -0.39 0.16 0.49 -0.51 4.44 4.19 1x4aA20 PRO 31 HB2 -0.59 -0.14 -0.08 -0.04 2.28 1.43 1x4aA20 PRO 31 HB3 -1.63 0.09 0.06 -0.04 2.02 0.50 1x4aA20 PRO 31 HG2 -0.58 -0.05 -0.14 -0.04 2.03 1.22 1x4aA20 PRO 31 HG3 -0.53 0.13 -0.00 -0.04 2.03 1.58 1x4aA20 PRO 31 HD2 -0.42 0.02 0.09 -0.04 3.68 3.34 1x4aA20 PRO 31 HD3 -0.32 0.25 0.13 -0.04 3.65 3.66 1x4aA20 PRO 32 HA -0.09 0.15 0.55 -0.51 4.44 4.54 1x4aA20 PRO 32 HB2 -0.04 0.03 0.00 -0.04 2.28 2.23 1x4aA20 PRO 32 HB3 -0.03 0.04 0.11 -0.04 2.02 2.09 1x4aA20 PRO 32 HG2 -0.05 0.03 0.07 -0.04 2.03 2.05 1x4aA20 PRO 32 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 1x4aA20 PRO 32 HD2 -0.47 0.07 0.19 -0.04 3.68 3.43 1x4aA20 PRO 32 HD3 -0.25 0.18 0.21 -0.04 3.65 3.76 1x4aA20 ASP 33 H -0.18 0.13 -0.17 -0.55 8.40 7.62 1x4aA20 ASP 33 HA -0.06 0.25 0.82 -0.75 4.63 4.89 1x4aA20 ASP 33 HB2 -0.04 -0.03 0.05 -0.04 2.71 2.66 1x4aA20 ASP 33 HB3 -0.02 -0.00 0.16 -0.04 2.70 2.80 1x4aA20 ILE 34 H -0.13 0.32 -0.62 -0.55 8.25 7.27 1x4aA20 ILE 34 HA -0.13 0.12 0.71 -0.75 4.18 4.13 1x4aA20 ILE 34 HB -0.33 0.02 -0.11 -0.04 1.89 1.44 1x4aA20 ILE 34 HG12 -0.30 0.06 -0.11 -0.04 1.49 1.10 1x4aA20 ILE 34 HG13 -0.19 -0.09 -0.08 -0.04 1.21 0.81 1x4aA20 ILE 34 HG23 -0.15 0.05 -0.21 -0.04 0.93 0.58 1x4aA20 ILE 34 HD13 -0.85 0.01 -0.04 -0.04 0.88 -0.04 1x4aA20 ARG 35 H -0.05 0.19 0.11 -0.55 8.46 8.15 1x4aA20 ARG 35 HA -0.05 0.31 0.92 -0.75 4.34 4.77 1x4aA20 ARG 35 HB2 0.02 -0.10 0.07 -0.04 1.90 1.84 1x4aA20 ARG 35 HB3 -0.01 -0.10 0.05 -0.04 1.80 1.70 1x4aA20 ARG 35 HG2 -0.02 0.17 -0.15 -0.04 1.67 1.62 1x4aA20 ARG 35 HG3 0.01 0.08 -0.40 -0.04 1.67 1.31 1x4aA20 ARG 35 HD2 0.01 0.05 -0.06 -0.04 3.22 3.18 1x4aA20 ARG 35 HD3 0.00 -0.10 -0.02 -0.04 3.22 3.06 1x4aA20 THR 36 H -0.05 0.27 0.09 -0.55 8.28 8.04 1x4aA20 THR 36 HA -0.07 0.13 0.30 -0.75 4.39 4.00 1x4aA20 THR 36 HB -0.04 0.01 0.04 -0.04 4.32 4.28 1x4aA20 THR 36 HG23 -0.06 0.03 -0.08 -0.04 1.22 1.06 1x4aA20 LYS 37 H -0.02 0.11 -0.17 -0.55 8.42 7.78 1x4aA20 LYS 37 HA -0.02 0.12 0.42 -0.75 4.32 4.09 1x4aA20 LYS 37 HB2 -0.02 0.02 0.09 -0.04 1.87 1.92 1x4aA20 LYS 37 HB3 -0.01 0.04 0.00 -0.04 1.79 1.78 1x4aA20 LYS 37 HG2 -0.04 0.05 -0.03 -0.04 1.46 1.41 1x4aA20 LYS 37 HG3 -0.04 -0.03 0.05 -0.04 1.46 1.40 1x4aA20 LYS 37 HD2 -0.03 0.04 -0.01 -0.04 1.69 1.65 1x4aA20 LYS 37 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.58 1x4aA20 LYS 37 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1x4aA20 LYS 37 HE3 -0.03 0.04 -0.01 -0.04 2.99 2.96 1x4aA20 ASP 38 H 0.02 0.06 -0.19 -0.55 8.40 7.74 1x4aA20 ASP 38 HA 0.07 0.05 0.30 -0.75 4.63 4.29 1x4aA20 ASP 38 HB2 0.10 0.03 0.13 -0.04 2.71 2.94 1x4aA20 ASP 38 HB3 0.30 0.07 -0.01 -0.04 2.70 3.01 1x4aA20 ILE 39 H 0.02 0.50 -0.42 -0.55 8.25 7.80 1x4aA20 ILE 39 HA 0.13 0.05 0.38 -0.75 4.18 3.99 1x4aA20 ILE 39 HB -0.06 0.09 -0.00 -0.04 1.89 1.87 1x4aA20 ILE 39 HG12 -0.10 0.02 -0.10 -0.04 1.49 1.27 1x4aA20 ILE 39 HG13 -0.06 0.03 -0.03 -0.04 1.21 1.11 1x4aA20 ILE 39 HG23 -0.09 -0.01 -0.09 -0.04 0.93 0.70 1x4aA20 ILE 39 HD13 -0.13 -0.03 -0.29 -0.04 0.88 0.39 1x4aA20 GLU 40 H 0.02 0.28 -0.40 -0.55 8.60 7.96 1x4aA20 GLU 40 HA 0.01 0.01 0.45 -0.75 4.29 4.01 1x4aA20 GLU 40 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.02 1x4aA20 GLU 40 HB3 0.00 0.03 0.33 -0.04 1.99 2.31 1x4aA20 GLU 40 HG2 -0.00 -0.01 -0.08 -0.04 2.34 2.20 1x4aA20 GLU 40 HG3 0.23 -0.07 -0.28 -0.04 2.34 2.18 1x4aA20 ASP 41 H 0.03 0.57 0.10 -0.55 8.40 8.54 1x4aA20 ASP 41 HA 0.03 0.02 0.27 -0.75 4.63 4.19 1x4aA20 ASP 41 HB2 -0.05 -0.04 0.05 -0.04 2.71 2.62 1x4aA20 ASP 41 HB3 0.03 0.04 0.07 -0.04 2.70 2.80 1x4aA20 VAL 42 H 0.11 0.43 -0.41 -0.55 8.24 7.82 1x4aA20 VAL 42 HA 0.01 0.01 0.30 -0.75 4.13 3.69 1x4aA20 VAL 42 HB 0.15 0.10 0.06 -0.04 2.12 2.40 1x4aA20 VAL 42 HG13 -0.43 -0.02 -0.13 -0.04 0.97 0.34 1x4aA20 VAL 42 HG23 0.07 0.02 0.01 -0.04 0.95 1.01 1x4aA20 PHE 43 H 0.45 0.40 -0.12 -0.55 8.34 8.52 1x4aA20 PHE 43 HA 0.26 0.02 0.40 -0.75 4.62 4.55 1x4aA20 PHE 43 HB2 0.01 0.17 0.14 -0.04 3.15 3.43 1x4aA20 PHE 43 HB3 0.20 -0.13 -0.10 -0.04 3.06 2.99 1x4aA20 PHE 43 HD2 0.21 0.12 0.01 -0.04 7.28 7.58 1x4aA20 PHE 43 HE2 -0.03 -0.01 -0.13 -0.04 7.38 7.16 1x4aA20 PHE 43 HZ -0.06 -0.00 -0.15 -0.04 7.32 7.06 1x4aA20 TYR 44 H 0.34 0.87 -0.25 -0.55 8.29 8.71 1x4aA20 TYR 44 HA 0.18 -0.04 0.25 -0.75 4.56 4.19 1x4aA20 TYR 44 HB2 0.06 -0.03 -0.21 -0.04 3.06 2.85 1x4aA20 TYR 44 HB3 0.06 0.16 0.03 -0.04 2.98 3.19 1x4aA20 TYR 44 HD2 0.03 -0.04 -0.08 -0.04 7.15 7.02 1x4aA20 TYR 44 HE2 0.02 -0.04 0.01 -0.04 6.85 6.80 1x4aA20 LYS 45 H 0.18 0.46 -0.76 -0.55 8.42 7.74 1x4aA20 LYS 45 HA 0.07 -0.03 0.31 -0.75 4.32 3.92 1x4aA20 LYS 45 HB2 -0.10 -0.11 0.10 -0.04 1.87 1.71 1x4aA20 LYS 45 HB3 -0.00 0.09 0.14 -0.04 1.79 1.97 1x4aA20 LYS 45 HG2 -0.15 -0.01 0.05 -0.04 1.46 1.31 1x4aA20 LYS 45 HG3 -0.06 -0.02 0.01 -0.04 1.46 1.34 1x4aA20 LYS 45 HD2 -1.90 -0.06 -0.17 -0.04 1.69 -0.48 1x4aA20 LYS 45 HD3 -0.62 0.00 -0.39 -0.04 1.68 0.63 1x4aA20 LYS 45 HE2 -0.19 0.01 -0.02 -0.04 2.99 2.75 1x4aA20 LYS 45 HE3 -0.38 -0.03 -0.05 -0.04 2.99 2.50 1x4aA20 TYR 46 H 0.29 0.54 -0.48 -0.55 8.29 8.08 1x4aA20 TYR 46 HA 0.02 0.12 0.76 -0.75 4.56 4.70 1x4aA20 TYR 46 HB2 0.16 0.15 0.11 -0.04 3.06 3.43 1x4aA20 TYR 46 HB3 -0.04 -0.15 -0.08 -0.04 2.98 2.67 1x4aA20 TYR 46 HD2 -0.00 0.06 0.01 -0.04 7.15 7.18 1x4aA20 TYR 46 HE2 -0.10 -0.03 -0.03 -0.04 6.85 6.66 1x4aA20 GLY 47 H 0.26 0.12 -0.05 -0.55 8.43 8.21 1x4aA20 GLY 47 HA2 -0.04 0.18 0.59 -0.51 4.01 4.24 1x4aA20 GLY 47 HA3 0.08 -0.15 0.35 -0.51 4.01 3.77 1x4aA20 ALA 48 H -0.02 0.11 0.18 -0.55 8.40 8.13 1x4aA20 ALA 48 HA -0.75 0.23 0.96 -0.75 4.34 4.02 1x4aA20 ALA 48 HB3 -0.11 0.01 -0.00 -0.04 1.41 1.27 1x4aA20 ILE 49 H -0.02 0.18 0.11 -0.55 8.25 7.97 1x4aA20 ILE 49 HA -0.26 0.11 0.80 -0.75 4.18 4.07 1x4aA20 ILE 49 HB -0.05 0.00 0.00 -0.04 1.89 1.80 1x4aA20 ILE 49 HG12 -0.70 -0.00 -0.18 -0.04 1.49 0.56 1x4aA20 ILE 49 HG13 -0.33 -0.06 -0.35 -0.04 1.21 0.42 1x4aA20 ILE 49 HG23 -0.20 -0.00 -0.10 -0.04 0.93 0.59 1x4aA20 ILE 49 HD13 -0.05 0.04 -0.06 -0.04 0.88 0.77 1x4aA20 ARG 50 H -0.09 1.04 0.43 -0.55 8.46 9.28 1x4aA20 ARG 50 HA -0.01 0.10 0.66 -0.75 4.34 4.34 1x4aA20 ARG 50 HB2 0.01 -0.05 -0.06 -0.04 1.90 1.75 1x4aA20 ARG 50 HB3 -0.01 0.14 0.10 -0.04 1.80 1.99 1x4aA20 ARG 50 HG2 -0.00 -0.04 -0.13 -0.04 1.67 1.46 1x4aA20 ARG 50 HG3 -0.00 -0.02 0.09 -0.04 1.67 1.70 1x4aA20 ARG 50 HD2 0.01 -0.02 0.01 -0.04 3.22 3.17 1x4aA20 ARG 50 HD3 0.01 0.03 -0.04 -0.04 3.22 3.19 1x4aA20 ASP 51 H -0.07 0.18 0.19 -0.55 8.40 8.14 1x4aA20 ASP 51 HA -0.03 0.08 0.32 -0.75 4.63 4.25 1x4aA20 ASP 51 HB2 -0.02 0.29 0.02 -0.04 2.71 2.96 1x4aA20 ASP 51 HB3 -0.02 -0.07 -0.17 -0.04 2.70 2.40 1x4aA20 ILE 52 H -0.04 0.27 0.17 -0.55 8.25 8.10 1x4aA20 ILE 52 HA -0.05 0.36 1.06 -0.75 4.18 4.79 1x4aA20 ILE 52 HB -0.06 -0.06 0.02 -0.04 1.89 1.75 1x4aA20 ILE 52 HG12 -0.18 0.06 -0.04 -0.04 1.49 1.29 1x4aA20 ILE 52 HG13 -0.12 -0.11 -0.68 -0.04 1.21 0.27 1x4aA20 ILE 52 HG23 -0.09 0.03 -0.18 -0.04 0.93 0.66 1x4aA20 ILE 52 HD13 -0.09 -0.01 -0.14 -0.04 0.88 0.60 1x4aA20 ASP 53 H 0.04 0.55 0.25 -0.55 8.40 8.68 1x4aA20 ASP 53 HA -0.01 0.23 1.04 -0.75 4.63 5.14 1x4aA20 ASP 53 HB2 0.10 -0.03 0.15 -0.04 2.71 2.88 1x4aA20 ASP 53 HB3 0.08 0.03 0.04 -0.04 2.70 2.82 1x4aA20 LEU 54 H -0.05 0.23 0.08 -0.55 8.37 8.08 1x4aA20 LEU 54 HA -0.12 0.13 0.91 -0.75 4.35 4.51 1x4aA20 LEU 54 HB2 -0.09 -0.11 -0.05 -0.04 1.64 1.36 1x4aA20 LEU 54 HB3 -0.09 0.04 0.09 -0.04 1.64 1.64 1x4aA20 LEU 54 HG -0.13 -0.05 -0.21 -0.04 1.64 1.22 1x4aA20 LEU 54 HD13 -0.09 -0.02 -0.13 -0.04 0.93 0.65 1x4aA20 LEU 54 HD23 -0.21 0.09 -0.37 -0.04 0.89 0.36 1x4aA20 LYS 55 H -0.39 0.55 0.32 -0.55 8.42 8.35 1x4aA20 LYS 55 HA -0.18 0.11 0.61 -0.75 4.32 4.11 1x4aA20 LYS 55 HB2 -1.99 -0.01 0.23 -0.04 1.87 0.06 1x4aA20 LYS 55 HB3 -0.47 0.04 0.02 -0.04 1.79 1.33 1x4aA20 LYS 55 HG2 -0.03 -0.06 -0.19 -0.04 1.46 1.14 1x4aA20 LYS 55 HG3 0.22 0.00 -0.05 -0.04 1.46 1.59 1x4aA20 LYS 55 HD2 0.32 0.04 -0.04 -0.04 1.69 1.97 1x4aA20 LYS 55 HD3 0.07 0.01 -0.05 -0.04 1.68 1.66 1x4aA20 LYS 55 HE2 0.19 -0.03 -0.07 -0.04 2.99 3.03 1x4aA20 LYS 55 HE3 0.40 0.01 -0.05 -0.04 2.99 3.31 1x4aA20 ASN 56 H -0.94 0.05 0.14 -0.55 8.53 7.23 1x4aA20 ASN 56 HA -0.16 -0.04 0.37 -0.75 4.76 4.17 1x4aA20 ASN 56 HB2 -0.18 -0.08 -0.29 -0.04 2.88 2.29 1x4aA20 ASN 56 HB3 -0.11 0.20 0.27 -0.04 2.79 3.11 1x4aA20 ASN 56 HD21 -0.09 -0.01 -0.05 -0.04 7.03 6.84 1x4aA20 ASN 56 HD22 -0.06 0.04 0.01 -0.04 7.74 7.69 1x4aA20 ARG 57 H 0.07 0.17 -0.08 -0.55 8.46 8.06 1x4aA20 ARG 57 HA 0.02 0.00 0.36 -0.75 4.34 3.97 1x4aA20 ARG 57 HB2 -0.01 0.26 -0.33 -0.04 1.90 1.78 1x4aA20 ARG 57 HB3 0.06 -0.01 0.07 -0.04 1.80 1.88 1x4aA20 ARG 57 HG2 0.03 -0.05 -0.01 -0.04 1.67 1.60 1x4aA20 ARG 57 HG3 0.01 0.03 0.10 -0.04 1.67 1.77 1x4aA20 ARG 57 HD2 0.02 -0.03 0.01 -0.04 3.22 3.17 1x4aA20 ARG 57 HD3 0.03 0.01 -0.00 -0.04 3.22 3.21 1x4aA20 ARG 58 H 0.05 0.07 0.05 -0.55 8.46 8.08 1x4aA20 ARG 58 HA 0.06 0.00 0.39 -0.75 4.34 4.03 1x4aA20 ARG 58 HB2 0.05 0.19 -0.29 -0.04 1.90 1.81 1x4aA20 ARG 58 HB3 0.04 -0.01 0.06 -0.04 1.80 1.85 1x4aA20 ARG 58 HG2 0.03 -0.02 0.08 -0.04 1.67 1.72 1x4aA20 ARG 58 HG3 0.03 -0.02 -0.04 -0.04 1.67 1.59 1x4aA20 ARG 58 HD2 0.02 0.03 -0.05 -0.04 3.22 3.18 1x4aA20 ARG 58 HD3 0.02 -0.01 0.00 -0.04 3.22 3.20 1x4aA20 GLY 59 H 0.05 -0.00 0.18 -0.55 8.43 8.11 1x4aA20 GLY 59 HA2 0.03 -0.02 0.33 -0.51 4.01 3.84 1x4aA20 GLY 59 HA3 0.05 0.20 0.76 -0.51 4.01 4.51 1x4aA20 GLY 60 H 0.05 -0.08 0.15 -0.55 8.43 8.00 1x4aA20 GLY 60 HA2 0.04 -0.02 0.31 -0.51 4.01 3.83 1x4aA20 GLY 60 HA3 0.04 0.23 0.72 -0.51 4.01 4.49 1x4aA20 PRO 61 HA 0.05 0.10 0.48 -0.51 4.44 4.57 1x4aA20 PRO 61 HB2 0.04 0.01 0.11 -0.04 2.28 2.40 1x4aA20 PRO 61 HB3 0.04 0.07 0.13 -0.04 2.02 2.22 1x4aA20 PRO 61 HG2 0.06 -0.09 0.10 -0.04 2.03 2.06 1x4aA20 PRO 61 HG3 0.05 0.07 0.11 -0.04 2.03 2.22 1x4aA20 PRO 61 HD2 0.06 0.17 0.23 -0.04 3.68 4.10 1x4aA20 PRO 61 HD3 0.05 0.08 0.22 -0.04 3.65 3.95 1x4aA20 PRO 62 HA 0.01 -0.04 0.57 -0.51 4.44 4.47 1x4aA20 PRO 62 HB2 -0.11 0.01 -0.10 -0.04 2.28 2.04 1x4aA20 PRO 62 HB3 -0.08 -0.00 0.05 -0.04 2.02 1.95 1x4aA20 PRO 62 HG2 -0.10 0.12 -0.10 -0.04 2.03 1.91 1x4aA20 PRO 62 HG3 -0.07 0.03 -0.00 -0.04 2.03 1.95 1x4aA20 PRO 62 HD2 -0.02 0.24 0.14 -0.04 3.68 4.00 1x4aA20 PRO 62 HD3 -0.00 0.07 0.13 -0.04 3.65 3.81 1x4aA20 PHE 63 H -0.32 0.03 0.26 -0.55 8.34 7.76 1x4aA20 PHE 63 HA -0.20 0.35 1.01 -0.75 4.62 5.02 1x4aA20 PHE 63 HB2 -0.01 0.03 0.04 -0.04 3.15 3.18 1x4aA20 PHE 63 HB3 0.03 0.05 -0.04 -0.04 3.06 3.06 1x4aA20 PHE 63 HD2 0.19 0.16 -0.03 -0.04 7.28 7.55 1x4aA20 PHE 63 HE2 0.11 0.07 -0.04 -0.04 7.38 7.48 1x4aA20 PHE 63 HZ 0.07 0.07 -0.02 -0.04 7.32 7.40 1x4aA20 ALA 64 H -0.29 0.58 0.33 -0.55 8.40 8.47 1x4aA20 ALA 64 HA 0.03 0.24 0.81 -0.75 4.34 4.66 1x4aA20 ALA 64 HB3 -0.13 -0.02 -0.24 -0.04 1.41 0.98 1x4aA20 PHE 65 H 0.22 0.41 0.34 -0.55 8.34 8.76 1x4aA20 PHE 65 HA -0.02 0.24 1.20 -0.75 4.62 5.28 1x4aA20 PHE 65 HB2 0.04 -0.07 0.16 -0.04 3.15 3.24 1x4aA20 PHE 65 HB3 0.04 0.03 0.02 -0.04 3.06 3.10 1x4aA20 PHE 65 HD2 0.17 0.04 -0.14 -0.04 7.28 7.31 1x4aA20 PHE 65 HE2 0.22 0.01 -0.12 -0.04 7.38 7.45 1x4aA20 PHE 65 HZ -0.10 0.02 -0.09 -0.04 7.32 7.11 1x4aA20 VAL 66 H 0.00 0.65 0.35 -0.55 8.24 8.70 1x4aA20 VAL 66 HA -0.14 0.23 1.12 -0.75 4.13 4.59 1x4aA20 VAL 66 HB -0.42 -0.03 0.06 -0.04 2.12 1.69 1x4aA20 VAL 66 HG13 -0.59 -0.01 -0.13 -0.04 0.97 0.20 1x4aA20 VAL 66 HG23 -0.49 0.04 -0.29 -0.04 0.95 0.18 1x4aA20 GLU 67 H -0.11 0.58 0.31 -0.55 8.60 8.84 1x4aA20 GLU 67 HA 0.05 0.36 1.28 -0.75 4.29 5.22 1x4aA20 GLU 67 HB2 0.01 -0.02 -0.01 -0.04 2.09 2.02 1x4aA20 GLU 67 HB3 -0.02 -0.10 0.20 -0.04 1.99 2.03 1x4aA20 GLU 67 HG2 0.02 -0.02 -0.09 -0.04 2.34 2.21 1x4aA20 GLU 67 HG3 0.05 0.20 -0.03 -0.04 2.34 2.52 1x4aA20 PHE 68 H 0.22 0.48 0.27 -0.55 8.34 8.76 1x4aA20 PHE 68 HA -0.01 0.08 0.64 -0.75 4.62 4.58 1x4aA20 PHE 68 HB2 0.02 0.09 0.20 -0.04 3.15 3.41 1x4aA20 PHE 68 HB3 0.00 -0.10 0.17 -0.04 3.06 3.09 1x4aA20 PHE 68 HD2 -0.00 0.03 -0.01 -0.04 7.28 7.27 1x4aA20 PHE 68 HE2 0.13 0.00 -0.17 -0.04 7.38 7.30 1x4aA20 PHE 68 HZ 0.36 0.07 -0.14 -0.04 7.32 7.57 1x4aA20 GLU 69 H 0.21 0.30 0.28 -0.55 8.60 8.84 1x4aA20 GLU 69 HA 0.06 0.15 0.55 -0.75 4.29 4.30 1x4aA20 GLU 69 HB2 0.07 -0.04 0.13 -0.04 2.09 2.21 1x4aA20 GLU 69 HB3 0.04 0.01 0.08 -0.04 1.99 2.07 1x4aA20 GLU 69 HG2 0.03 0.01 -0.19 -0.04 2.34 2.14 1x4aA20 GLU 69 HG3 0.02 -0.00 -0.07 -0.04 2.34 2.24 1x4aA20 ASP 70 H 0.15 0.08 -0.07 -0.55 8.40 8.01 1x4aA20 ASP 70 HA 0.04 0.30 0.79 -0.75 4.63 5.00 1x4aA20 ASP 70 HB2 0.01 -0.08 -0.01 -0.04 2.71 2.60 1x4aA20 ASP 70 HB3 -0.00 -0.09 0.01 -0.04 2.70 2.58 1x4aA20 PRO 71 HA 0.01 0.16 0.55 -0.51 4.44 4.66 1x4aA20 PRO 71 HB2 -0.00 0.05 0.03 -0.04 2.28 2.31 1x4aA20 PRO 71 HB3 -0.00 0.39 -0.07 -0.04 2.02 2.30 1x4aA20 PRO 71 HG2 -0.00 0.02 0.13 -0.04 2.03 2.14 1x4aA20 PRO 71 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 1x4aA20 PRO 71 HD2 0.00 0.06 0.22 -0.04 3.68 3.92 1x4aA20 PRO 71 HD3 0.02 0.21 0.15 -0.04 3.65 3.98 1x4aA20 ARG 72 H -0.02 0.19 0.04 -0.55 8.46 8.12 1x4aA20 ARG 72 HA -0.00 0.12 0.33 -0.75 4.34 4.03 1x4aA20 ARG 72 HB2 -0.02 -0.09 0.07 -0.04 1.90 1.82 1x4aA20 ARG 72 HB3 -0.01 0.08 0.00 -0.04 1.80 1.83 1x4aA20 ARG 72 HG2 0.01 0.04 0.09 -0.04 1.67 1.77 1x4aA20 ARG 72 HG3 -0.00 -0.02 0.11 -0.04 1.67 1.72 1x4aA20 ARG 72 HD2 0.00 0.00 0.02 -0.04 3.22 3.21 1x4aA20 ARG 72 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 1x4aA20 ASP 73 H -0.11 0.06 -0.35 -0.55 8.40 7.45 1x4aA20 ASP 73 HA -0.23 0.11 0.33 -0.75 4.63 4.08 1x4aA20 ASP 73 HB2 -0.34 -0.04 0.04 -0.04 2.71 2.32 1x4aA20 ASP 73 HB3 -0.46 0.05 -0.11 -0.04 2.70 2.13 1x4aA20 ALA 74 H -0.44 0.32 -0.11 -0.55 8.40 7.63 1x4aA20 ALA 74 HA -1.04 -0.04 0.31 -0.75 4.34 2.81 1x4aA20 ALA 74 HB3 0.10 0.10 0.11 -0.04 1.41 1.68 1x4aA20 GLU 75 H -0.18 0.63 -0.64 -0.55 8.60 7.86 1x4aA20 GLU 75 HA -0.36 0.02 0.57 -0.75 4.29 3.77 1x4aA20 GLU 75 HB2 0.02 0.15 0.17 -0.04 2.09 2.38 1x4aA20 GLU 75 HB3 0.08 -0.05 0.00 -0.04 1.99 1.98 1x4aA20 GLU 75 HG2 0.18 -0.06 -0.09 -0.04 2.34 2.34 1x4aA20 GLU 75 HG3 0.03 -0.01 -0.29 -0.04 2.34 2.02 1x4aA20 ASP 76 H -0.16 0.80 0.30 -0.55 8.40 8.79 1x4aA20 ASP 76 HA 0.12 0.01 0.36 -0.75 4.63 4.36 1x4aA20 ASP 76 HB2 -0.19 0.00 0.18 -0.04 2.71 2.66 1x4aA20 ASP 76 HB3 -0.09 -0.02 0.03 -0.04 2.70 2.58 1x4aA20 ALA 77 H -0.52 0.49 -0.75 -0.55 8.40 7.07 1x4aA20 ALA 77 HA -0.90 0.08 0.68 -0.75 4.34 3.45 1x4aA20 ALA 77 HB3 -0.41 0.05 -0.05 -0.04 1.41 0.95 1x4aA20 VAL 78 H -0.32 0.68 0.10 -0.55 8.24 8.16 1x4aA20 VAL 78 HA -0.11 -0.08 0.25 -0.75 4.13 3.43 1x4aA20 VAL 78 HB -0.57 0.25 0.22 -0.04 2.12 1.99 1x4aA20 VAL 78 HG13 -1.26 0.03 -0.01 -0.04 0.97 -0.32 1x4aA20 VAL 78 HG23 -0.71 -0.03 -0.12 -0.04 0.95 0.05 1x4aA20 TYR 79 H -0.31 0.49 -0.60 -0.55 8.29 7.32 1x4aA20 TYR 79 HA -0.07 0.05 0.52 -0.75 4.56 4.31 1x4aA20 TYR 79 HB2 -0.08 0.02 0.01 -0.04 3.06 2.97 1x4aA20 TYR 79 HB3 -0.03 -0.04 -0.04 -0.04 2.98 2.83 1x4aA20 TYR 79 HD2 -0.03 -0.01 -0.20 -0.04 7.15 6.87 1x4aA20 TYR 79 HE2 0.08 -0.05 -0.06 -0.04 6.85 6.78 1x4aA20 GLY 80 H -0.02 0.17 -0.22 -0.55 8.43 7.81 1x4aA20 GLY 80 HA2 0.08 0.03 0.44 -0.51 4.01 4.06 1x4aA20 GLY 80 HA3 0.11 -0.02 0.40 -0.51 4.01 3.98 1x4aA20 ARG 81 H -0.12 0.19 0.09 -0.55 8.46 8.07 1x4aA20 ARG 81 HA -0.07 -0.04 0.21 -0.75 4.34 3.69 1x4aA20 ARG 81 HB2 -0.21 0.02 -0.15 -0.04 1.90 1.52 1x4aA20 ARG 81 HB3 -0.41 -0.08 -0.08 -0.04 1.80 1.19 1x4aA20 ARG 81 HG2 -0.53 0.01 0.00 -0.04 1.67 1.12 1x4aA20 ARG 81 HG3 -2.66 -0.07 -0.09 -0.04 1.67 -1.19 1x4aA20 ARG 81 HD2 -0.50 0.02 -0.13 -0.04 3.22 2.56 1x4aA20 ARG 81 HD3 -0.64 -0.04 -0.06 -0.04 3.22 2.44 1x4aA20 ASP 82 H -0.01 0.22 -0.79 -0.55 8.40 7.26 1x4aA20 ASP 82 HA 0.04 -0.42 0.44 -0.75 4.63 3.94 1x4aA20 ASP 82 HB2 0.01 0.22 0.30 -0.04 2.71 3.20 1x4aA20 ASP 82 HB3 0.05 0.19 0.12 -0.04 2.70 3.02 1x4aA20 GLY 83 H 0.08 0.05 0.51 -0.55 8.43 8.53 1x4aA20 GLY 83 HA2 0.06 -0.01 0.46 -0.51 4.01 4.01 1x4aA20 GLY 83 HA3 0.05 0.10 0.91 -0.51 4.01 4.57 1x4aA20 TYR 84 H 0.20 0.08 0.38 -0.55 8.29 8.40 1x4aA20 TYR 84 HA 0.02 0.10 0.54 -0.75 4.56 4.47 1x4aA20 TYR 84 HB2 -0.01 0.17 0.19 -0.04 3.06 3.37 1x4aA20 TYR 84 HB3 0.06 -0.12 0.11 -0.04 2.98 2.99 1x4aA20 TYR 84 HD2 0.09 0.05 -0.11 -0.04 7.15 7.13 1x4aA20 TYR 84 HE2 0.09 -0.03 -0.08 -0.04 6.85 6.79 1x4aA20 ASP 85 H -1.09 0.17 0.08 -0.55 8.40 7.02 1x4aA20 ASP 85 HA -0.09 0.27 0.80 -0.75 4.63 4.85 1x4aA20 ASP 85 HB2 -0.15 0.13 -0.07 -0.04 2.71 2.58 1x4aA20 ASP 85 HB3 -0.31 -0.02 0.16 -0.04 2.70 2.50 1x4aA20 TYR 86 H 0.19 0.84 -0.12 -0.55 8.29 8.65 1x4aA20 TYR 86 HA 0.06 0.10 0.78 -0.75 4.56 4.75 1x4aA20 TYR 86 HB2 0.33 -0.01 0.01 -0.04 3.06 3.35 1x4aA20 TYR 86 HB3 0.20 0.18 0.22 -0.04 2.98 3.54 1x4aA20 TYR 86 HD2 0.22 -0.00 -0.11 -0.04 7.15 7.21 1x4aA20 TYR 86 HE2 0.04 0.00 -0.11 -0.04 6.85 6.74 1x4aA20 ASP 87 H -0.10 0.29 0.05 -0.55 8.40 8.09 1x4aA20 ASP 87 HA -0.02 0.05 0.29 -0.75 4.63 4.19 1x4aA20 ASP 87 HB2 -0.02 -0.03 -0.11 -0.04 2.71 2.50 1x4aA20 ASP 87 HB3 0.39 0.13 0.11 -0.04 2.70 3.29 1x4aA20 GLY 88 H -0.02 0.07 -0.61 -0.55 8.43 7.33 1x4aA20 GLY 88 HA2 -0.08 0.01 0.21 -0.51 4.01 3.64 1x4aA20 GLY 88 HA3 -0.16 0.18 0.63 -0.51 4.01 4.15 1x4aA20 TYR 89 H 0.21 0.48 -0.63 -0.55 8.29 7.81 1x4aA20 TYR 89 HA 0.04 0.02 0.40 -0.75 4.56 4.27 1x4aA20 TYR 89 HB2 0.19 0.16 0.19 -0.04 3.06 3.55 1x4aA20 TYR 89 HB3 0.05 0.04 -0.11 -0.04 2.98 2.92 1x4aA20 TYR 89 HD2 0.11 0.16 -0.01 -0.04 7.15 7.36 1x4aA20 TYR 89 HE2 0.05 -0.01 0.02 -0.04 6.85 6.87 1x4aA20 ARG 90 H 0.07 0.13 0.24 -0.55 8.46 8.34 1x4aA20 ARG 90 HA 0.08 0.21 0.64 -0.75 4.34 4.52 1x4aA20 ARG 90 HB2 0.04 -0.10 0.14 -0.04 1.90 1.94 1x4aA20 ARG 90 HB3 0.05 0.05 -0.03 -0.04 1.80 1.84 1x4aA20 ARG 90 HG2 0.00 0.02 -0.00 -0.04 1.67 1.65 1x4aA20 ARG 90 HG3 0.00 0.01 0.06 -0.04 1.67 1.70 1x4aA20 ARG 90 HD2 0.02 0.05 -0.02 -0.04 3.22 3.23 1x4aA20 ARG 90 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1x4aA20 LEU 91 H 0.16 0.36 0.28 -0.55 8.37 8.62 1x4aA20 LEU 91 HA 0.08 0.62 1.05 -0.75 4.35 5.34 1x4aA20 LEU 91 HB2 0.21 -0.15 0.08 -0.04 1.64 1.74 1x4aA20 LEU 91 HB3 0.09 0.01 0.03 -0.04 1.64 1.72 1x4aA20 LEU 91 HG 0.32 -0.01 -0.06 -0.04 1.64 1.85 1x4aA20 LEU 91 HD13 0.26 -0.05 -0.07 -0.04 0.93 1.03 1x4aA20 LEU 91 HD23 0.00 0.02 -0.10 -0.04 0.89 0.77 1x4aA20 ARG 92 H 0.02 0.76 0.11 -0.55 8.46 8.79 1x4aA20 ARG 92 HA 0.05 0.17 1.08 -0.75 4.34 4.90 1x4aA20 ARG 92 HB2 0.04 0.04 -0.10 -0.04 1.90 1.84 1x4aA20 ARG 92 HB3 0.05 -0.11 0.09 -0.04 1.80 1.79 1x4aA20 ARG 92 HG2 0.06 -0.04 -0.07 -0.04 1.67 1.58 1x4aA20 ARG 92 HG3 0.05 0.07 -0.03 -0.04 1.67 1.72 1x4aA20 ARG 92 HD2 0.04 0.03 -0.12 -0.04 3.22 3.14 1x4aA20 ARG 92 HD3 0.04 -0.03 -0.04 -0.04 3.22 3.15 1x4aA20 VAL 93 H 0.05 0.14 0.11 -0.55 8.24 7.99 1x4aA20 VAL 93 HA -0.01 0.30 1.06 -0.75 4.13 4.72 1x4aA20 VAL 93 HB 0.03 0.12 0.05 -0.04 2.12 2.29 1x4aA20 VAL 93 HG13 0.14 0.01 -0.11 -0.04 0.97 0.97 1x4aA20 VAL 93 HG23 0.15 -0.01 -0.26 -0.04 0.95 0.79 1x4aA20 GLU 94 H 0.04 0.66 0.42 -0.55 8.60 9.18 1x4aA20 GLU 94 HA -0.09 0.11 0.63 -0.75 4.29 4.19 1x4aA20 GLU 94 HB2 0.07 -0.05 0.11 -0.04 2.09 2.18 1x4aA20 GLU 94 HB3 0.05 0.13 -0.13 -0.04 1.99 2.01 1x4aA20 GLU 94 HG2 0.22 0.02 -0.01 -0.04 2.34 2.53 1x4aA20 GLU 94 HG3 0.12 0.03 -0.15 -0.04 2.34 2.30 1x4aA20 PHE 95 H 0.04 0.12 0.17 -0.55 8.34 8.12 1x4aA20 PHE 95 HA 0.08 0.12 0.57 -0.75 4.62 4.63 1x4aA20 PHE 95 HB2 0.04 -0.06 0.14 -0.04 3.15 3.22 1x4aA20 PHE 95 HB3 0.04 0.04 -0.11 -0.04 3.06 2.99 1x4aA20 PHE 95 HD2 0.03 0.07 0.08 -0.04 7.28 7.43 1x4aA20 PHE 95 HE2 -0.13 -0.01 -0.10 -0.04 7.38 7.11 1x4aA20 PHE 95 HZ -0.22 -0.02 -0.12 -0.04 7.32 6.92 1x4aA20 PRO 96 HA 0.09 0.12 0.47 -0.51 4.44 4.61 1x4aA20 PRO 96 HB2 0.11 0.04 0.17 -0.04 2.28 2.55 1x4aA20 PRO 96 HB3 0.32 0.02 0.04 -0.04 2.02 2.35 1x4aA20 PRO 96 HG2 0.14 0.03 0.05 -0.04 2.03 2.21 1x4aA20 PRO 96 HG3 0.35 -0.00 -0.06 -0.04 2.03 2.27 1x4aA20 PRO 96 HD2 0.31 0.10 0.11 -0.04 3.68 4.15 1x4aA20 PRO 96 HD3 0.41 0.10 0.24 -0.04 3.65 4.36 1x4aA20 ARG 97 H 0.09 0.55 0.04 -0.55 8.46 8.59 1x4aA20 ARG 97 HA 0.05 -0.04 0.33 -0.75 4.34 3.93 1x4aA20 ARG 97 HB2 0.01 -0.04 -0.35 -0.04 1.90 1.47 1x4aA20 ARG 97 HB3 0.01 0.07 0.20 -0.04 1.80 2.04 1x4aA20 ARG 97 HG2 0.02 -0.06 -0.02 -0.04 1.67 1.57 1x4aA20 ARG 97 HG3 0.01 0.05 0.02 -0.04 1.67 1.71 1x4aA20 ARG 97 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 1x4aA20 ARG 97 HD3 -0.00 -0.11 0.01 -0.04 3.22 3.08 1x4aA20 SER 98 H 0.08 0.06 -0.03 -0.55 8.46 8.03 1x4aA20 SER 98 HA -0.06 0.08 0.29 -0.75 4.49 4.04 1x4aA20 SER 98 HB2 0.07 -0.06 0.11 -0.04 3.95 4.03 1x4aA20 SER 98 HB3 0.00 0.09 -0.05 -0.04 3.93 3.92 1x4aA20 GLY 99 H 0.02 -0.04 -0.11 -0.55 8.43 7.75 1x4aA20 GLY 99 HA2 0.01 -0.06 0.29 -0.51 4.01 3.73 1x4aA20 GLY 99 HA3 -0.01 0.26 0.61 -0.51 4.01 4.36 1x4aA20 ARG 100 H 0.01 0.11 0.09 -0.55 8.46 8.12 1x4aA20 ARG 100 HA 0.01 0.12 0.69 -0.75 4.34 4.40 1x4aA20 ARG 100 HB2 0.01 -0.05 0.17 -0.04 1.90 1.98 1x4aA20 ARG 100 HB3 0.01 0.06 0.01 -0.04 1.80 1.83 1x4aA20 ARG 100 HG2 0.01 0.05 0.02 -0.04 1.67 1.71 1x4aA20 ARG 100 HG3 0.02 -0.01 -0.02 -0.04 1.67 1.61 1x4aA20 ARG 100 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 1x4aA20 ARG 100 HD3 0.01 0.02 0.00 -0.04 3.22 3.22 1x4aA20 GLY 101 H -0.00 0.17 0.17 -0.55 8.43 8.22 1x4aA20 GLY 101 HA2 -0.00 0.18 0.80 -0.51 4.01 4.47 1x4aA20 GLY 101 HA3 -0.01 0.07 0.26 -0.51 4.01 3.82 1x4aA20 THR 102 H -0.00 0.25 0.13 -0.55 8.28 8.11 1x4aA20 THR 102 HA -0.00 0.12 0.82 -0.75 4.39 4.57 1x4aA20 THR 102 HB -0.00 0.02 -0.20 -0.04 4.32 4.10 1x4aA20 THR 102 HG23 -0.00 -0.00 -0.03 -0.04 1.22 1.15 1x4aA20 GLY 103 H -0.00 0.16 -0.02 -0.55 8.43 8.03 1x4aA20 GLY 103 HA2 -0.00 0.00 0.44 -0.51 4.01 3.94 1x4aA20 GLY 103 HA3 -0.00 0.12 0.43 -0.51 4.01 4.04 1x4aA20 SER 104 H -0.00 0.17 0.17 -0.55 8.46 8.25 1x4aA20 SER 104 HA -0.00 0.27 0.98 -0.75 4.49 4.99 1x4aA20 SER 104 HB2 -0.00 -0.04 0.01 -0.04 3.95 3.88 1x4aA20 SER 104 HB3 -0.00 0.01 -0.01 -0.04 3.93 3.89 1x4aA20 GLY 105 H -0.00 0.12 0.03 -0.55 8.43 8.03 1x4aA20 GLY 105 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.82 1x4aA20 GLY 105 HA3 -0.00 0.13 0.50 -0.51 4.01 4.13 1x4aA20 PRO 106 HA 0.00 0.15 0.62 -0.51 4.44 4.70 1x4aA20 PRO 106 HB2 0.00 0.14 0.05 -0.04 2.28 2.43 1x4aA20 PRO 106 HB3 0.00 0.03 0.13 -0.04 2.02 2.13 1x4aA20 PRO 106 HG2 0.00 0.01 0.12 -0.04 2.03 2.12 1x4aA20 PRO 106 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 1x4aA20 PRO 106 HD2 -0.00 0.09 0.18 -0.04 3.68 3.91 1x4aA20 PRO 106 HD3 -0.00 0.00 0.20 -0.04 3.65 3.81 1x4aA20 SER 107 H -0.00 0.00 0.04 -0.55 8.46 7.96 1x4aA20 SER 107 HA -0.00 -0.05 0.32 -0.75 4.49 4.00 1x4aA20 SER 107 HB2 -0.00 0.19 -0.57 -0.04 3.95 3.53 1x4aA20 SER 107 HB3 -0.00 0.01 -0.04 -0.04 3.93 3.85 1x4aA20 SER 108 H 0.00 -0.07 0.10 -0.55 8.46 7.95 1x4aA20 SER 108 HA 0.00 0.31 0.88 -0.75 4.49 4.92 1x4aA20 SER 108 HB2 0.00 0.07 -0.11 -0.04 3.95 3.86 1x4aA20 SER 108 HB3 0.00 -0.14 0.08 -0.04 3.93 3.83 1x4aA20 GLY 109 H 0.00 0.00 0.09 -0.55 8.43 7.97 1x4aA20 GLY 109 HA2 0.00 0.06 0.17 -0.51 4.01 3.73 1x4aA20 GLY 109 HA3 0.00 0.30 0.70 -0.51 4.01 4.50