============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 17 1.000 -10.627 2.819 4.818 -99.200 -91.000 PHE 22 1.000 -9.392 2.961 10.819 -99.200 -91.000 PHE 29 1.000 1.209 -1.582 4.875 -99.200 -91.000 PHE 32 1.000 -5.627 4.744 1.809 -99.200 -91.000 TYR 33 0.840 -4.696 0.353 -6.238 -99.200 -91.000 TRP 36 1.040 -5.330 8.217 -11.510 -99.200 -91.000 TRP6 36 1.020 -3.984 9.538 -10.093 -99.200 -91.000 HIS 39 0.900 7.087 6.450 -8.869 -99.200 -91.000 TRP 47 1.040 -0.865 -3.923 -1.439 -99.200 -91.000 TRP6 47 1.020 0.274 -3.054 0.435 -99.200 -91.000 TYR 54 0.840 3.160 -10.758 6.384 -99.200 -91.000 HIS 57 0.900 0.804 -12.784 10.343 -99.200 -91.000 HIS 78 0.900 -3.856 15.625 1.581 -99.200 -91.000 PHE 80 1.000 -3.181 9.040 -4.232 -99.200 -91.000 PHE 85 1.000 0.572 -1.774 11.383 -99.200 -91.000 PHE 86 1.000 -5.531 1.645 7.992 -99.200 -91.000 TYR 97 0.840 6.044 0.857 4.769 -99.200 -91.000 PHE 106 1.000 5.595 -2.805 1.333 -99.200 -91.000 PHE 109 1.000 5.412 0.082 9.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5cA7 GLY 1 HA2 0.01 -0.00 0.16 -0.51 4.01 3.66 1x5cA7 GLY 1 HA3 0.00 -0.08 0.15 -0.51 4.01 3.57 1x5cA7 SER 2 H 0.00 0.11 0.01 -0.55 8.46 8.04 1x5cA7 SER 2 HA 0.00 0.03 0.43 -0.75 4.49 4.20 1x5cA7 SER 2 HB2 0.00 -0.08 -0.05 -0.04 3.95 3.79 1x5cA7 SER 2 HB3 0.00 0.00 0.07 -0.04 3.93 3.96 1x5cA7 SER 3 H 0.01 0.23 0.24 -0.55 8.46 8.39 1x5cA7 SER 3 HA 0.01 0.07 0.29 -0.75 4.49 4.10 1x5cA7 SER 3 HB2 0.01 0.07 0.12 -0.04 3.95 4.11 1x5cA7 SER 3 HB3 0.01 -0.05 0.14 -0.04 3.93 3.98 1x5cA7 GLY 4 H 0.00 0.08 -0.26 -0.55 8.43 7.71 1x5cA7 GLY 4 HA2 0.00 0.13 0.54 -0.51 4.01 4.17 1x5cA7 GLY 4 HA3 0.00 0.04 0.21 -0.51 4.01 3.75 1x5cA7 SER 5 H 0.00 0.20 -0.03 -0.55 8.46 8.09 1x5cA7 SER 5 HA -0.00 -0.02 0.39 -0.75 4.49 4.10 1x5cA7 SER 5 HB2 0.00 0.02 0.12 -0.04 3.95 4.05 1x5cA7 SER 5 HB3 -0.00 0.02 -0.03 -0.04 3.93 3.88 1x5cA7 SER 6 H -0.00 0.11 0.21 -0.55 8.46 8.22 1x5cA7 SER 6 HA -0.01 0.00 0.31 -0.75 4.49 4.04 1x5cA7 SER 6 HB2 -0.00 0.08 -0.35 -0.04 3.95 3.64 1x5cA7 SER 6 HB3 -0.01 -0.01 0.24 -0.04 3.93 4.11 1x5cA7 GLY 7 H -0.01 0.33 -0.20 -0.55 8.43 8.00 1x5cA7 GLY 7 HA2 -0.01 0.18 0.88 -0.51 4.01 4.56 1x5cA7 GLY 7 HA3 -0.01 -0.00 0.07 -0.51 4.01 3.56 1x5cA7 PRO 8 HA -0.03 0.07 0.36 -0.51 4.44 4.33 1x5cA7 PRO 8 HB2 -0.07 0.01 0.03 -0.04 2.28 2.22 1x5cA7 PRO 8 HB3 -0.04 0.01 0.10 -0.04 2.02 2.06 1x5cA7 PRO 8 HG2 -0.03 -0.07 0.16 -0.04 2.03 2.04 1x5cA7 PRO 8 HG3 -0.03 0.04 0.10 -0.04 2.03 2.10 1x5cA7 PRO 8 HD2 -0.02 0.13 0.23 -0.04 3.68 3.98 1x5cA7 PRO 8 HD3 -0.02 0.21 0.09 -0.04 3.65 3.89 1x5cA7 VAL 9 H -0.04 0.14 -0.02 -0.55 8.24 7.77 1x5cA7 VAL 9 HA -0.10 0.27 0.86 -0.75 4.13 4.41 1x5cA7 VAL 9 HB -0.28 -0.03 -0.09 -0.04 2.12 1.68 1x5cA7 VAL 9 HG13 -0.01 -0.03 -0.04 -0.04 0.97 0.85 1x5cA7 VAL 9 HG23 0.03 0.02 -0.30 -0.04 0.95 0.67 1x5cA7 LYS 10 H -0.04 0.64 0.23 -0.55 8.42 8.70 1x5cA7 LYS 10 HA 0.00 0.09 0.43 -0.75 4.32 4.08 1x5cA7 LYS 10 HB2 -0.01 0.18 0.09 -0.04 1.87 2.09 1x5cA7 LYS 10 HB3 0.00 -0.14 -0.06 -0.04 1.79 1.55 1x5cA7 LYS 10 HG2 0.01 0.02 -0.03 -0.04 1.46 1.41 1x5cA7 LYS 10 HG3 0.00 0.06 -0.09 -0.04 1.46 1.39 1x5cA7 LYS 10 HD2 0.01 -0.07 -0.28 -0.04 1.69 1.31 1x5cA7 LYS 10 HD3 0.02 -0.07 -0.17 -0.04 1.68 1.41 1x5cA7 LYS 10 HE2 0.01 0.04 -0.09 -0.04 2.99 2.91 1x5cA7 LYS 10 HE3 0.02 -0.07 -0.11 -0.04 2.99 2.79 1x5cA7 VAL 11 H 0.02 0.22 0.12 -0.55 8.24 8.04 1x5cA7 VAL 11 HA 0.04 0.21 1.04 -0.75 4.13 4.67 1x5cA7 VAL 11 HB 0.02 -0.01 0.17 -0.04 2.12 2.27 1x5cA7 VAL 11 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 1x5cA7 VAL 11 HG23 0.03 0.02 -0.13 -0.04 0.95 0.82 1x5cA7 LEU 12 H 0.01 0.58 0.22 -0.55 8.37 8.63 1x5cA7 LEU 12 HA 0.06 0.13 0.64 -0.75 4.35 4.42 1x5cA7 LEU 12 HB2 0.06 -0.05 -0.12 -0.04 1.64 1.49 1x5cA7 LEU 12 HB3 0.24 -0.04 0.01 -0.04 1.64 1.80 1x5cA7 LEU 12 HG 0.02 -0.03 -0.21 -0.04 1.64 1.39 1x5cA7 LEU 12 HD13 0.08 -0.01 -0.23 -0.04 0.93 0.74 1x5cA7 LEU 12 HD23 0.04 0.04 -0.13 -0.04 0.89 0.79 1x5cA7 VAL 13 H 0.10 0.16 0.11 -0.55 8.24 8.06 1x5cA7 VAL 13 HA 0.01 0.25 0.91 -0.75 4.13 4.55 1x5cA7 VAL 13 HB 0.03 -0.05 0.12 -0.04 2.12 2.18 1x5cA7 VAL 13 HG13 0.02 0.07 -0.15 -0.04 0.97 0.86 1x5cA7 VAL 13 HG23 0.05 0.01 0.04 -0.04 0.95 1.01 1x5cA7 GLY 14 H 0.02 0.28 0.14 -0.55 8.43 8.32 1x5cA7 GLY 14 HA2 0.09 0.08 0.32 -0.51 4.01 3.98 1x5cA7 GLY 14 HA3 0.03 0.11 0.35 -0.51 4.01 3.99 1x5cA7 LYS 15 H 0.07 -0.09 -0.75 -0.55 8.42 7.09 1x5cA7 LYS 15 HA 0.06 0.22 0.70 -0.75 4.32 4.55 1x5cA7 LYS 15 HB2 0.04 0.00 0.03 -0.04 1.87 1.90 1x5cA7 LYS 15 HB3 0.04 -0.04 0.05 -0.04 1.79 1.80 1x5cA7 LYS 15 HG2 0.03 0.03 -0.13 -0.04 1.46 1.35 1x5cA7 LYS 15 HG3 0.03 0.03 0.05 -0.04 1.46 1.53 1x5cA7 LYS 15 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.66 1x5cA7 LYS 15 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 1x5cA7 LYS 15 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.92 1x5cA7 LYS 15 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 1x5cA7 ASN 16 H 0.08 0.04 -0.02 -0.55 8.53 8.09 1x5cA7 ASN 16 HA 0.05 0.24 0.84 -0.75 4.76 5.14 1x5cA7 ASN 16 HB2 0.03 0.04 0.12 -0.04 2.88 3.03 1x5cA7 ASN 16 HB3 0.03 0.07 -0.08 -0.04 2.79 2.77 1x5cA7 ASN 16 HD21 0.04 -0.05 -0.14 -0.04 7.03 6.84 1x5cA7 ASN 16 HD22 0.04 0.08 -0.04 -0.04 7.74 7.78 1x5cA7 PHE 17 H 0.21 0.25 -0.14 -0.55 8.34 8.11 1x5cA7 PHE 17 HA 0.01 -0.06 0.37 -0.75 4.62 4.19 1x5cA7 PHE 17 HB2 0.03 0.01 -0.19 -0.04 3.15 2.95 1x5cA7 PHE 17 HB3 0.05 -0.03 0.03 -0.04 3.06 3.07 1x5cA7 PHE 17 HD2 0.04 -0.04 -0.13 -0.04 7.28 7.11 1x5cA7 PHE 17 HE2 0.15 -0.01 -0.19 -0.04 7.38 7.29 1x5cA7 PHE 17 HZ 0.06 0.09 -0.22 -0.04 7.32 7.21 1x5cA7 GLU 18 H -0.05 0.14 -0.13 -0.55 8.60 8.01 1x5cA7 GLU 18 HA -0.76 0.01 0.34 -0.75 4.29 3.13 1x5cA7 GLU 18 HB2 0.01 -0.00 0.00 -0.04 2.09 2.06 1x5cA7 GLU 18 HB3 0.10 0.11 -0.03 -0.04 1.99 2.14 1x5cA7 GLU 18 HG2 -0.00 0.06 -0.03 -0.04 2.34 2.32 1x5cA7 GLU 18 HG3 0.22 -0.08 -0.01 -0.04 2.34 2.43 1x5cA7 ASP 19 H -0.03 -0.08 -0.52 -0.55 8.40 7.23 1x5cA7 ASP 19 HA -0.00 0.06 0.28 -0.75 4.63 4.21 1x5cA7 ASP 19 HB2 0.01 -0.04 0.10 -0.04 2.71 2.74 1x5cA7 ASP 19 HB3 0.01 0.05 -0.04 -0.04 2.70 2.67 1x5cA7 VAL 20 H -0.06 0.30 -0.47 -0.55 8.24 7.46 1x5cA7 VAL 20 HA -0.01 0.18 0.68 -0.75 4.13 4.23 1x5cA7 VAL 20 HB -0.00 -0.08 0.08 -0.04 2.12 2.08 1x5cA7 VAL 20 HG13 0.00 -0.01 -0.20 -0.04 0.97 0.72 1x5cA7 VAL 20 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.81 1x5cA7 ALA 21 H -0.14 0.50 0.13 -0.55 8.40 8.34 1x5cA7 ALA 21 HA -0.01 -0.02 0.26 -0.75 4.34 3.81 1x5cA7 ALA 21 HB3 -0.30 -0.01 -0.07 -0.04 1.41 0.99 1x5cA7 PHE 22 H -0.29 0.09 -0.09 -0.55 8.34 7.49 1x5cA7 PHE 22 HA -0.08 0.07 0.51 -0.75 4.62 4.37 1x5cA7 PHE 22 HB2 -0.22 0.08 0.18 -0.04 3.15 3.15 1x5cA7 PHE 22 HB3 -0.13 -0.06 0.06 -0.04 3.06 2.89 1x5cA7 PHE 22 HD2 -0.26 -0.01 -0.01 -0.04 7.28 6.96 1x5cA7 PHE 22 HE2 -0.29 0.12 -0.26 -0.04 7.38 6.91 1x5cA7 PHE 22 HZ -0.34 0.12 -0.12 -0.04 7.32 6.94 1x5cA7 ASP 23 H 0.10 0.38 0.19 -0.55 8.40 8.52 1x5cA7 ASP 23 HA 0.04 0.06 0.89 -0.75 4.63 4.88 1x5cA7 ASP 23 HB2 0.03 0.31 -0.17 -0.04 2.71 2.84 1x5cA7 ASP 23 HB3 0.03 -0.06 0.08 -0.04 2.70 2.72 1x5cA7 GLU 24 H 0.03 0.11 0.02 -0.55 8.60 8.21 1x5cA7 GLU 24 HA 0.03 -0.03 0.18 -0.75 4.29 3.73 1x5cA7 GLU 24 HB2 0.01 -0.06 -0.07 -0.04 2.09 1.93 1x5cA7 GLU 24 HB3 0.01 0.01 0.00 -0.04 1.99 1.97 1x5cA7 GLU 24 HG2 0.02 0.06 -0.34 -0.04 2.34 2.03 1x5cA7 GLU 24 HG3 0.01 -0.04 -0.06 -0.04 2.34 2.21 1x5cA7 LYS 25 H 0.03 0.09 0.11 -0.55 8.42 8.11 1x5cA7 LYS 25 HA 0.04 -0.03 0.37 -0.75 4.32 3.95 1x5cA7 LYS 25 HB2 0.03 0.29 0.04 -0.04 1.87 2.18 1x5cA7 LYS 25 HB3 0.03 -0.03 0.22 -0.04 1.79 1.97 1x5cA7 LYS 25 HG2 0.02 -0.12 -0.23 -0.04 1.46 1.09 1x5cA7 LYS 25 HG3 0.02 0.01 -0.09 -0.04 1.46 1.35 1x5cA7 LYS 25 HD2 0.03 0.02 0.09 -0.04 1.69 1.78 1x5cA7 LYS 25 HD3 0.02 -0.03 0.02 -0.04 1.68 1.64 1x5cA7 LYS 25 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 1x5cA7 LYS 25 HE3 0.02 0.03 0.04 -0.04 2.99 3.05 1x5cA7 LYS 26 H 0.04 0.06 -0.16 -0.55 8.42 7.81 1x5cA7 LYS 26 HA 0.06 0.00 0.64 -0.75 4.32 4.26 1x5cA7 LYS 26 HB2 0.04 0.07 -0.14 -0.04 1.87 1.80 1x5cA7 LYS 26 HB3 0.04 0.28 -0.08 -0.04 1.79 1.98 1x5cA7 LYS 26 HG2 0.03 0.01 -0.15 -0.04 1.46 1.31 1x5cA7 LYS 26 HG3 0.03 -0.06 -0.57 -0.04 1.46 0.82 1x5cA7 LYS 26 HD2 0.05 -0.09 -0.40 -0.04 1.69 1.20 1x5cA7 LYS 26 HD3 0.07 -0.09 -0.23 -0.04 1.68 1.39 1x5cA7 LYS 26 HE2 0.06 0.02 -0.22 -0.04 2.99 2.80 1x5cA7 LYS 26 HE3 0.05 0.08 -0.05 -0.04 2.99 3.03 1x5cA7 ASN 27 H 0.08 0.55 0.21 -0.55 8.53 8.82 1x5cA7 ASN 27 HA -0.11 0.33 0.82 -0.75 4.76 5.05 1x5cA7 ASN 27 HB2 0.17 0.09 0.35 -0.04 2.88 3.45 1x5cA7 ASN 27 HB3 0.26 -0.08 0.01 -0.04 2.79 2.94 1x5cA7 ASN 27 HD21 0.18 -0.03 0.03 -0.04 7.03 7.17 1x5cA7 ASN 27 HD22 0.24 0.01 0.01 -0.04 7.74 7.96 1x5cA7 VAL 28 H -0.06 0.52 0.25 -0.55 8.24 8.40 1x5cA7 VAL 28 HA -0.02 0.21 0.86 -0.75 4.13 4.42 1x5cA7 VAL 28 HB 0.02 0.07 0.24 -0.04 2.12 2.41 1x5cA7 VAL 28 HG13 -0.06 -0.05 -0.20 -0.04 0.97 0.62 1x5cA7 VAL 28 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 1x5cA7 PHE 29 H 0.04 0.53 0.23 -0.55 8.34 8.58 1x5cA7 PHE 29 HA -0.25 0.12 1.04 -0.75 4.62 4.78 1x5cA7 PHE 29 HB2 0.11 0.00 -0.05 -0.04 3.15 3.17 1x5cA7 PHE 29 HB3 -0.15 -0.05 0.16 -0.04 3.06 2.97 1x5cA7 PHE 29 HD2 -0.21 0.12 -0.11 -0.04 7.28 7.03 1x5cA7 PHE 29 HE2 -0.43 -0.11 -0.26 -0.04 7.38 6.54 1x5cA7 PHE 29 HZ -0.77 -0.08 -0.13 -0.04 7.32 6.30 1x5cA7 VAL 30 H -0.62 0.36 0.23 -0.55 8.24 7.66 1x5cA7 VAL 30 HA -0.24 0.30 0.62 -0.75 4.13 4.05 1x5cA7 VAL 30 HB -0.63 0.02 0.00 -0.04 2.12 1.47 1x5cA7 VAL 30 HG13 -0.62 -0.04 -0.21 -0.04 0.97 0.06 1x5cA7 VAL 30 HG23 -0.37 0.03 -0.14 -0.04 0.95 0.43 1x5cA7 GLU 31 H -0.51 0.13 0.23 -0.55 8.60 7.90 1x5cA7 GLU 31 HA -0.82 0.15 1.04 -0.75 4.29 3.90 1x5cA7 GLU 31 HB2 -3.31 0.05 -0.04 -0.04 2.09 -1.25 1x5cA7 GLU 31 HB3 -1.84 0.05 0.20 -0.04 1.99 0.36 1x5cA7 GLU 31 HG2 -0.77 -0.12 -0.24 -0.04 2.34 1.17 1x5cA7 GLU 31 HG3 -1.05 0.03 -0.20 -0.04 2.34 1.08 1x5cA7 PHE 32 H -0.19 0.58 0.30 -0.55 8.34 8.47 1x5cA7 PHE 32 HA -0.30 0.27 0.85 -0.75 4.62 4.69 1x5cA7 PHE 32 HB2 -0.03 0.02 0.28 -0.04 3.15 3.38 1x5cA7 PHE 32 HB3 0.03 -0.04 0.14 -0.04 3.06 3.15 1x5cA7 PHE 32 HD2 -0.13 0.00 -0.12 -0.04 7.28 6.99 1x5cA7 PHE 32 HE2 -0.14 0.03 -0.16 -0.04 7.38 7.06 1x5cA7 PHE 32 HZ -0.04 0.02 -0.18 -0.04 7.32 7.07 1x5cA7 TYR 33 H -0.52 0.47 0.43 -0.55 8.29 8.12 1x5cA7 TYR 33 HA -0.20 0.08 0.94 -0.75 4.56 4.62 1x5cA7 TYR 33 HB2 -0.27 -0.08 0.11 -0.04 3.06 2.77 1x5cA7 TYR 33 HB3 -0.37 0.07 -0.05 -0.04 2.98 2.59 1x5cA7 TYR 33 HD2 -0.36 0.05 -0.25 -0.04 7.15 6.55 1x5cA7 TYR 33 HE2 -0.17 0.00 -0.20 -0.04 6.85 6.44 1x5cA7 ALA 34 H -0.17 0.18 0.18 -0.55 8.40 8.05 1x5cA7 ALA 34 HA -0.85 0.22 0.98 -0.75 4.34 3.94 1x5cA7 ALA 34 HB3 -1.62 -0.03 0.04 -0.04 1.41 -0.24 1x5cA7 PRO 35 HA -0.06 0.13 0.39 -0.51 4.44 4.39 1x5cA7 PRO 35 HB2 0.04 0.09 0.04 -0.04 2.28 2.41 1x5cA7 PRO 35 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 1x5cA7 PRO 35 HG2 0.06 0.08 -0.02 -0.04 2.03 2.11 1x5cA7 PRO 35 HG3 -0.04 0.08 0.01 -0.04 2.03 2.03 1x5cA7 PRO 35 HD2 -0.91 0.09 0.23 -0.04 3.68 3.04 1x5cA7 PRO 35 HD3 -0.39 0.12 0.14 -0.04 3.65 3.48 1x5cA7 TRP 36 H -1.03 -0.14 -0.56 -0.55 7.97 5.69 1x5cA7 TRP 36 HA -0.01 0.28 0.84 -0.75 4.62 4.97 1x5cA7 TRP 36 HB2 -0.01 0.01 0.01 -0.04 3.23 3.19 1x5cA7 TRP 36 HB3 -0.02 0.08 -0.03 -0.04 3.23 3.22 1x5cA7 TRP 36 HD1 -0.04 0.06 -0.11 -0.04 7.22 7.08 1x5cA7 TRP 36 HE1 -0.10 0.07 0.00 -0.04 10.20 10.13 1x5cA7 TRP 36 HE3 0.01 -0.00 -0.36 -0.04 7.59 7.20 1x5cA7 TRP 36 HZ2 -0.14 0.06 -0.05 -0.04 7.44 7.27 1x5cA7 TRP 36 HZ3 0.10 0.01 -0.07 -0.04 7.13 7.13 1x5cA7 TRP 36 HH2 0.18 0.05 -0.09 -0.04 7.19 7.28 1x5cA7 CYS 37 H -0.53 -0.07 -0.19 -0.55 8.50 7.17 1x5cA7 CYS 37 HA 0.16 0.12 0.54 -0.75 4.58 4.64 1x5cA7 CYS 37 HB2 -0.33 0.08 0.05 -0.04 2.97 2.73 1x5cA7 CYS 37 HB3 -0.29 -0.00 0.20 -0.04 2.97 2.84 1x5cA7 GLY 38 H 0.03 0.22 0.23 -0.55 8.43 8.36 1x5cA7 GLY 38 HA2 -0.01 0.15 0.41 -0.51 4.01 4.05 1x5cA7 GLY 38 HA3 -0.07 0.10 0.37 -0.51 4.01 3.89 1x5cA7 HIS 39 H -0.11 0.14 0.00 -0.55 8.41 7.90 1x5cA7 HIS 39 HA 0.01 0.11 0.38 -0.75 4.63 4.38 1x5cA7 HIS 39 HB2 0.03 0.01 0.13 -0.04 3.26 3.39 1x5cA7 HIS 39 HB3 0.02 0.06 0.08 -0.04 3.20 3.32 1x5cA7 HIS 39 HD2 0.05 0.08 0.11 -0.04 6.97 7.16 1x5cA7 HIS 39 HE1 0.03 0.02 0.02 -0.04 7.75 7.78 1x5cA7 CYS 40 H 0.03 0.07 -0.69 -0.55 8.50 7.36 1x5cA7 CYS 40 HA -0.04 0.05 0.47 -0.75 4.58 4.31 1x5cA7 CYS 40 HB2 -0.07 -0.23 0.16 -0.04 2.97 2.80 1x5cA7 CYS 40 HB3 -0.10 0.35 0.19 -0.04 2.97 3.38 1x5cA7 LYS 41 H -0.04 0.43 -0.05 -0.55 8.42 8.21 1x5cA7 LYS 41 HA -0.07 0.01 0.35 -0.75 4.32 3.85 1x5cA7 LYS 41 HB2 -0.01 0.21 0.15 -0.04 1.87 2.18 1x5cA7 LYS 41 HB3 -0.02 -0.02 0.06 -0.04 1.79 1.77 1x5cA7 LYS 41 HG2 -0.03 -0.02 0.04 -0.04 1.46 1.41 1x5cA7 LYS 41 HG3 -0.04 0.05 0.03 -0.04 1.46 1.46 1x5cA7 LYS 41 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 1x5cA7 LYS 41 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 1x5cA7 LYS 41 HE2 0.01 0.05 -0.16 -0.04 2.99 2.85 1x5cA7 LYS 41 HE3 0.03 -0.02 -0.08 -0.04 2.99 2.88 1x5cA7 GLN 42 H 0.01 0.20 -0.92 -0.55 8.47 7.21 1x5cA7 GLN 42 HA 0.02 0.12 0.71 -0.75 4.36 4.45 1x5cA7 GLN 42 HB2 0.07 0.21 0.11 -0.04 2.15 2.50 1x5cA7 GLN 42 HB3 0.05 -0.05 0.08 -0.04 2.02 2.06 1x5cA7 GLN 42 HG2 0.03 0.00 -0.06 -0.04 2.40 2.33 1x5cA7 GLN 42 HG3 0.05 0.07 -0.03 -0.04 2.39 2.43 1x5cA7 GLN 42 HE21 0.14 -0.02 -0.04 -0.04 6.97 7.01 1x5cA7 GLN 42 HE22 0.11 -0.01 -0.01 -0.04 7.69 7.74 1x5cA7 LEU 43 H -0.01 0.40 0.06 -0.55 8.37 8.28 1x5cA7 LEU 43 HA 0.08 0.04 0.63 -0.75 4.35 4.35 1x5cA7 LEU 43 HB2 0.00 0.09 0.15 -0.04 1.64 1.84 1x5cA7 LEU 43 HB3 -0.10 0.01 0.07 -0.04 1.64 1.57 1x5cA7 LEU 43 HG 0.04 -0.09 0.02 -0.04 1.64 1.57 1x5cA7 LEU 43 HD13 0.21 -0.00 -0.02 -0.04 0.93 1.07 1x5cA7 LEU 43 HD23 -0.26 -0.01 -0.10 -0.04 0.89 0.48 1x5cA7 ALA 44 H -0.06 0.42 -0.26 -0.55 8.40 7.95 1x5cA7 ALA 44 HA -0.14 0.00 0.31 -0.75 4.34 3.75 1x5cA7 ALA 44 HB3 -0.12 0.04 0.01 -0.04 1.41 1.30 1x5cA7 PRO 45 HA 0.01 0.10 0.42 -0.51 4.44 4.46 1x5cA7 PRO 45 HB2 0.02 0.02 -0.03 -0.04 2.28 2.25 1x5cA7 PRO 45 HB3 0.01 0.05 0.08 -0.04 2.02 2.11 1x5cA7 PRO 45 HG2 0.03 0.10 0.12 -0.04 2.03 2.24 1x5cA7 PRO 45 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 1x5cA7 PRO 45 HD2 0.00 -0.00 -0.66 -0.04 3.68 2.98 1x5cA7 PRO 45 HD3 -0.02 0.22 0.06 -0.04 3.65 3.88 1x5cA7 ILE 46 H 0.08 0.36 -0.14 -0.55 8.25 7.99 1x5cA7 ILE 46 HA 0.10 0.01 0.40 -0.75 4.18 3.94 1x5cA7 ILE 46 HB 0.21 0.09 0.12 -0.04 1.89 2.27 1x5cA7 ILE 46 HG12 0.08 -0.12 0.10 -0.04 1.49 1.51 1x5cA7 ILE 46 HG13 0.07 0.01 0.15 -0.04 1.21 1.40 1x5cA7 ILE 46 HG23 0.28 -0.04 -0.02 -0.04 0.93 1.11 1x5cA7 ILE 46 HD13 0.08 0.01 0.05 -0.04 0.88 0.98 1x5cA7 TRP 47 H 0.24 0.73 -0.28 -0.55 7.97 8.11 1x5cA7 TRP 47 HA -0.11 0.01 0.43 -0.75 4.62 4.20 1x5cA7 TRP 47 HB2 -0.15 0.06 0.06 -0.04 3.23 3.16 1x5cA7 TRP 47 HB3 -0.16 0.09 0.02 -0.04 3.23 3.15 1x5cA7 TRP 47 HD1 -0.17 0.01 -0.18 -0.04 7.22 6.84 1x5cA7 TRP 47 HE1 -0.26 0.06 -0.45 -0.04 10.20 9.50 1x5cA7 TRP 47 HE3 -0.56 -0.04 -0.11 -0.04 7.59 6.84 1x5cA7 TRP 47 HZ2 -0.75 0.40 -0.03 -0.04 7.44 7.01 1x5cA7 TRP 47 HZ3 -1.59 -0.07 -0.13 -0.04 7.13 5.30 1x5cA7 TRP 47 HH2 -3.03 0.02 -0.22 -0.04 7.19 3.92 1x5cA7 ASP 48 H 0.09 0.40 -0.26 -0.55 8.40 8.08 1x5cA7 ASP 48 HA -0.08 0.03 0.47 -0.75 4.63 4.29 1x5cA7 ASP 48 HB2 -0.00 -0.00 0.11 -0.04 2.71 2.78 1x5cA7 ASP 48 HB3 0.01 0.10 0.23 -0.04 2.70 3.00 1x5cA7 LYS 49 H 0.00 0.46 -0.28 -0.55 8.42 8.05 1x5cA7 LYS 49 HA -0.02 0.09 0.52 -0.75 4.32 4.16 1x5cA7 LYS 49 HB2 0.04 0.06 0.13 -0.04 1.87 2.05 1x5cA7 LYS 49 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 1x5cA7 LYS 49 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 1x5cA7 LYS 49 HG3 0.01 0.03 -0.01 -0.04 1.46 1.44 1x5cA7 LYS 49 HD2 0.02 -0.04 -0.10 -0.04 1.69 1.53 1x5cA7 LYS 49 HD3 0.04 -0.03 -0.23 -0.04 1.68 1.41 1x5cA7 LYS 49 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 1x5cA7 LYS 49 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1x5cA7 LEU 50 H -0.10 0.25 -0.41 -0.55 8.37 7.56 1x5cA7 LEU 50 HA 0.03 0.11 0.65 -0.75 4.35 4.38 1x5cA7 LEU 50 HB2 0.10 -0.06 0.09 -0.04 1.64 1.74 1x5cA7 LEU 50 HB3 -0.28 0.12 0.16 -0.04 1.64 1.60 1x5cA7 LEU 50 HG -0.46 0.05 -0.42 -0.04 1.64 0.77 1x5cA7 LEU 50 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.97 1x5cA7 LEU 50 HD23 -0.68 -0.01 -0.08 -0.04 0.89 0.07 1x5cA7 GLY 51 H -0.33 0.40 -0.16 -0.55 8.43 7.80 1x5cA7 GLY 51 HA2 -0.26 0.01 0.38 -0.51 4.01 3.62 1x5cA7 GLY 51 HA3 -0.28 0.07 0.10 -0.51 4.01 3.39 1x5cA7 GLU 52 H -0.09 0.30 -0.31 -0.55 8.60 7.95 1x5cA7 GLU 52 HA -0.04 0.14 0.47 -0.75 4.29 4.10 1x5cA7 GLU 52 HB2 -0.03 -0.02 0.09 -0.04 2.09 2.08 1x5cA7 GLU 52 HB3 -0.04 0.07 0.13 -0.04 1.99 2.10 1x5cA7 GLU 52 HG2 -0.04 0.11 -0.04 -0.04 2.34 2.33 1x5cA7 GLU 52 HG3 -0.04 0.02 -0.42 -0.04 2.34 1.85 1x5cA7 THR 53 H -0.03 0.15 -0.81 -0.55 8.28 7.04 1x5cA7 THR 53 HA -0.12 0.06 0.49 -0.75 4.39 4.06 1x5cA7 THR 53 HB 0.03 0.22 0.13 -0.04 4.32 4.65 1x5cA7 THR 53 HG23 -0.48 -0.03 -0.02 -0.04 1.22 0.66 1x5cA7 TYR 54 H 0.08 0.38 -0.21 -0.55 8.29 7.99 1x5cA7 TYR 54 HA 0.07 0.13 0.90 -0.75 4.56 4.91 1x5cA7 TYR 54 HB2 -0.13 0.00 0.06 -0.04 3.06 2.96 1x5cA7 TYR 54 HB3 -0.14 0.10 0.17 -0.04 2.98 3.06 1x5cA7 TYR 54 HD2 -0.57 0.14 0.02 -0.04 7.15 6.70 1x5cA7 TYR 54 HE2 -0.10 -0.02 -0.01 -0.04 6.85 6.68 1x5cA7 LYS 55 H 0.01 0.16 -0.29 -0.55 8.42 7.75 1x5cA7 LYS 55 HA 0.01 0.07 0.60 -0.75 4.32 4.25 1x5cA7 LYS 55 HB2 -0.01 0.06 0.16 -0.04 1.87 2.03 1x5cA7 LYS 55 HB3 -0.02 0.09 0.25 -0.04 1.79 2.07 1x5cA7 LYS 55 HG2 -0.01 0.01 0.08 -0.04 1.46 1.49 1x5cA7 LYS 55 HG3 -0.00 -0.04 -0.20 -0.04 1.46 1.18 1x5cA7 LYS 55 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.53 1x5cA7 LYS 55 HD3 -0.02 -0.10 0.09 -0.04 1.68 1.61 1x5cA7 LYS 55 HE2 -0.02 -0.10 0.02 -0.04 2.99 2.85 1x5cA7 LYS 55 HE3 -0.03 0.22 0.10 -0.04 2.99 3.24 1x5cA7 ASP 56 H 0.03 0.09 -0.22 -0.55 8.40 7.75 1x5cA7 ASP 56 HA 0.03 0.25 0.88 -0.75 4.63 5.03 1x5cA7 ASP 56 HB2 -0.00 -0.03 0.06 -0.04 2.71 2.69 1x5cA7 ASP 56 HB3 -0.00 -0.01 0.20 -0.04 2.70 2.84 1x5cA7 HIS 57 H 0.17 0.29 -0.51 -0.55 8.41 7.81 1x5cA7 HIS 57 HA 0.03 0.03 0.41 -0.75 4.63 4.34 1x5cA7 HIS 57 HB2 0.17 0.09 0.25 -0.04 3.26 3.73 1x5cA7 HIS 57 HB3 0.12 0.02 0.14 -0.04 3.20 3.43 1x5cA7 HIS 57 HD2 -0.05 0.11 0.10 -0.04 6.97 7.08 1x5cA7 HIS 57 HE1 0.13 0.06 0.02 -0.04 7.75 7.92 1x5cA7 GLU 58 H -0.33 -0.02 0.19 -0.55 8.60 7.90 1x5cA7 GLU 58 HA 0.01 0.29 0.87 -0.75 4.29 4.70 1x5cA7 GLU 58 HB2 -0.02 0.04 0.07 -0.04 2.09 2.14 1x5cA7 GLU 58 HB3 -0.13 0.01 0.08 -0.04 1.99 1.90 1x5cA7 GLU 58 HG2 -0.07 -0.15 0.19 -0.04 2.34 2.26 1x5cA7 GLU 58 HG3 0.06 0.11 -0.08 -0.04 2.34 2.39 1x5cA7 ASN 59 H 0.35 -0.01 0.17 -0.55 8.53 8.48 1x5cA7 ASN 59 HA 0.11 0.36 0.89 -0.75 4.76 5.37 1x5cA7 ASN 59 HB2 0.11 -0.03 0.14 -0.04 2.88 3.05 1x5cA7 ASN 59 HB3 0.10 0.04 -0.05 -0.04 2.79 2.84 1x5cA7 ASN 59 HD21 0.16 0.06 -0.12 -0.04 7.03 7.08 1x5cA7 ASN 59 HD22 0.15 -0.06 -0.08 -0.04 7.74 7.72 1x5cA7 ILE 60 H 0.42 -0.01 -0.08 -0.55 8.25 8.02 1x5cA7 ILE 60 HA 0.05 0.43 1.03 -0.75 4.18 4.94 1x5cA7 ILE 60 HB -0.63 -0.07 0.19 -0.04 1.89 1.33 1x5cA7 ILE 60 HG12 -0.02 0.14 -0.14 -0.04 1.49 1.42 1x5cA7 ILE 60 HG13 0.10 -0.20 -0.22 -0.04 1.21 0.86 1x5cA7 ILE 60 HG23 -0.43 0.00 -0.09 -0.04 0.93 0.38 1x5cA7 ILE 60 HD13 -0.31 -0.01 -0.11 -0.04 0.88 0.41 1x5cA7 VAL 61 H 0.03 0.57 0.04 -0.55 8.24 8.32 1x5cA7 VAL 61 HA 0.03 0.33 0.98 -0.75 4.13 4.71 1x5cA7 VAL 61 HB 0.02 -0.01 -0.09 -0.04 2.12 2.00 1x5cA7 VAL 61 HG13 -0.00 -0.01 -0.24 -0.04 0.97 0.68 1x5cA7 VAL 61 HG23 0.05 0.01 -0.28 -0.04 0.95 0.68 1x5cA7 ILE 62 H -0.05 0.31 0.10 -0.55 8.25 8.07 1x5cA7 ILE 62 HA -0.15 0.11 0.73 -0.75 4.18 4.11 1x5cA7 ILE 62 HB -0.25 0.05 0.17 -0.04 1.89 1.82 1x5cA7 ILE 62 HG12 -0.15 0.02 -0.07 -0.04 1.49 1.25 1x5cA7 ILE 62 HG13 -0.28 0.04 -0.19 -0.04 1.21 0.74 1x5cA7 ILE 62 HG23 -0.94 0.01 -0.06 -0.04 0.93 -0.10 1x5cA7 ILE 62 HD13 -0.35 0.01 -0.07 -0.04 0.88 0.43 1x5cA7 ALA 63 H -0.05 0.65 0.29 -0.55 8.40 8.75 1x5cA7 ALA 63 HA 0.02 0.21 0.79 -0.75 4.34 4.61 1x5cA7 ALA 63 HB3 -0.02 -0.02 -0.26 -0.04 1.41 1.07 1x5cA7 LYS 64 H 0.07 0.78 0.35 -0.55 8.42 9.07 1x5cA7 LYS 64 HA -0.11 0.01 1.07 -0.75 4.32 4.54 1x5cA7 LYS 64 HB2 0.11 0.00 0.09 -0.04 1.87 2.03 1x5cA7 LYS 64 HB3 0.46 0.02 -0.12 -0.04 1.79 2.11 1x5cA7 LYS 64 HG2 0.13 0.20 -0.01 -0.04 1.46 1.74 1x5cA7 LYS 64 HG3 0.14 -0.08 -0.12 -0.04 1.46 1.36 1x5cA7 LYS 64 HD2 0.10 -0.05 -0.10 -0.04 1.69 1.59 1x5cA7 LYS 64 HD3 0.15 0.01 -0.10 -0.04 1.68 1.70 1x5cA7 LYS 64 HE2 0.06 0.07 -0.10 -0.04 2.99 2.98 1x5cA7 LYS 64 HE3 0.11 -0.06 -0.09 -0.04 2.99 2.91 1x5cA7 MET 65 H -0.35 0.56 0.28 -0.55 8.47 8.41 1x5cA7 MET 65 HA -0.18 0.27 0.85 -0.75 4.52 4.71 1x5cA7 MET 65 HB2 -0.25 -0.02 -0.30 -0.04 2.15 1.53 1x5cA7 MET 65 HB3 -0.57 -0.03 -0.13 -0.04 2.03 1.26 1x5cA7 MET 65 HG2 -0.19 0.01 -0.27 -0.04 2.63 2.14 1x5cA7 MET 65 HG3 -0.11 0.33 -0.14 -0.04 2.56 2.60 1x5cA7 MET 65 HE3 -0.30 -0.01 -0.29 -0.04 2.10 1.45 1x5cA7 ASP 66 H -0.27 0.26 0.13 -0.55 8.40 7.96 1x5cA7 ASP 66 HA -0.94 0.22 0.85 -0.75 4.63 4.01 1x5cA7 ASP 66 HB2 -0.23 -0.12 0.22 -0.04 2.71 2.54 1x5cA7 ASP 66 HB3 -0.45 0.04 0.09 -0.04 2.70 2.33 1x5cA7 SER 67 H -0.37 0.41 0.29 -0.55 8.46 8.24 1x5cA7 SER 67 HA -0.02 0.31 0.45 -0.75 4.49 4.48 1x5cA7 SER 67 HB2 0.17 -0.02 0.13 -0.04 3.95 4.19 1x5cA7 SER 67 HB3 -0.31 0.01 -0.04 -0.04 3.93 3.55 1x5cA7 THR 68 H -0.36 0.06 -0.38 -0.55 8.28 7.05 1x5cA7 THR 68 HA 0.04 0.21 0.59 -0.75 4.39 4.47 1x5cA7 THR 68 HB 0.45 0.05 0.11 -0.04 4.32 4.89 1x5cA7 THR 68 HG23 -0.70 0.01 0.04 -0.04 1.22 0.53 1x5cA7 ALA 69 H -0.13 0.31 -0.30 -0.55 8.40 7.73 1x5cA7 ALA 69 HA -0.01 0.22 0.89 -0.75 4.34 4.68 1x5cA7 ALA 69 HB3 -0.05 -0.02 0.04 -0.04 1.41 1.34 1x5cA7 ASN 70 H -0.08 0.35 0.07 -0.55 8.53 8.33 1x5cA7 ASN 70 HA -0.02 0.12 0.87 -0.75 4.76 4.98 1x5cA7 ASN 70 HB2 -0.09 0.02 -0.01 -0.04 2.88 2.76 1x5cA7 ASN 70 HB3 -0.04 -0.09 0.01 -0.04 2.79 2.62 1x5cA7 ASN 70 HD21 -0.14 0.07 0.11 -0.04 7.03 7.03 1x5cA7 ASN 70 HD22 -0.08 0.06 0.02 -0.04 7.74 7.70 1x5cA7 GLU 71 H -0.00 0.18 0.09 -0.55 8.60 8.31 1x5cA7 GLU 71 HA -0.03 0.20 0.94 -0.75 4.29 4.66 1x5cA7 GLU 71 HB2 0.01 0.02 -0.01 -0.04 2.09 2.07 1x5cA7 GLU 71 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 1x5cA7 GLU 71 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.30 1x5cA7 GLU 71 HG3 0.01 0.00 -0.08 -0.04 2.34 2.24 1x5cA7 VAL 72 H -0.05 0.34 0.21 -0.55 8.24 8.19 1x5cA7 VAL 72 HA 0.06 0.17 0.86 -0.75 4.13 4.46 1x5cA7 VAL 72 HB 0.21 -0.14 0.01 -0.04 2.12 2.16 1x5cA7 VAL 72 HG13 0.07 0.01 -0.28 -0.04 0.97 0.73 1x5cA7 VAL 72 HG23 -0.31 0.00 -0.07 -0.04 0.95 0.53 1x5cA7 GLU 73 H 0.08 0.17 0.14 -0.55 8.60 8.45 1x5cA7 GLU 73 HA 0.04 0.17 0.49 -0.75 4.29 4.23 1x5cA7 GLU 73 HB2 0.04 0.05 0.03 -0.04 2.09 2.17 1x5cA7 GLU 73 HB3 0.04 0.02 0.07 -0.04 1.99 2.08 1x5cA7 GLU 73 HG2 0.07 0.04 -0.11 -0.04 2.34 2.30 1x5cA7 GLU 73 HG3 0.04 0.05 -0.04 -0.04 2.34 2.35 1x5cA7 ALA 74 H 0.16 0.00 -0.08 -0.55 8.40 7.94 1x5cA7 ALA 74 HA 0.11 0.11 0.32 -0.75 4.34 4.12 1x5cA7 ALA 74 HB3 0.37 0.01 0.01 -0.04 1.41 1.76 1x5cA7 VAL 75 H 0.09 0.09 -1.07 -0.55 8.24 6.80 1x5cA7 VAL 75 HA 0.03 0.12 0.55 -0.75 4.13 4.07 1x5cA7 VAL 75 HB 0.07 -0.11 -0.16 -0.04 2.12 1.87 1x5cA7 VAL 75 HG13 -0.39 -0.02 -0.31 -0.04 0.97 0.21 1x5cA7 VAL 75 HG23 0.30 0.02 -0.21 -0.04 0.95 1.02 1x5cA7 LYS 76 H -0.09 0.19 0.04 -0.55 8.42 8.01 1x5cA7 LYS 76 HA -0.10 0.18 0.92 -0.75 4.32 4.56 1x5cA7 LYS 76 HB2 -0.10 -0.00 0.13 -0.04 1.87 1.86 1x5cA7 LYS 76 HB3 -0.02 -0.01 -0.05 -0.04 1.79 1.66 1x5cA7 LYS 76 HG2 0.01 0.07 -0.15 -0.04 1.46 1.35 1x5cA7 LYS 76 HG3 0.06 -0.01 -0.02 -0.04 1.46 1.45 1x5cA7 LYS 76 HD2 0.14 -0.03 -0.03 -0.04 1.69 1.73 1x5cA7 LYS 76 HD3 0.07 0.01 0.03 -0.04 1.68 1.76 1x5cA7 LYS 76 HE2 0.04 -0.03 -0.06 -0.04 2.99 2.90 1x5cA7 LYS 76 HE3 0.03 0.06 -0.04 -0.04 2.99 3.00 1x5cA7 VAL 77 H -0.16 0.25 0.13 -0.55 8.24 7.91 1x5cA7 VAL 77 HA -0.40 0.15 0.96 -0.75 4.13 4.09 1x5cA7 VAL 77 HB -0.04 0.00 0.15 -0.04 2.12 2.20 1x5cA7 VAL 77 HG13 -0.46 -0.05 0.03 -0.04 0.97 0.45 1x5cA7 VAL 77 HG23 -0.89 -0.01 -0.20 -0.04 0.95 -0.19 1x5cA7 HIS 78 H -0.39 0.22 0.09 -0.55 8.41 7.79 1x5cA7 HIS 78 HA -0.12 0.22 0.84 -0.75 4.63 4.81 1x5cA7 HIS 78 HB2 -0.10 0.01 0.05 -0.04 3.26 3.18 1x5cA7 HIS 78 HB3 -0.06 0.01 0.15 -0.04 3.20 3.25 1x5cA7 HIS 78 HD2 -0.05 0.13 -0.58 -0.04 6.97 6.42 1x5cA7 HIS 78 HE1 -0.03 0.01 -0.06 -0.04 7.75 7.64 1x5cA7 SER 79 H -0.77 0.17 -0.16 -0.55 8.46 7.16 1x5cA7 SER 79 HA -0.34 0.10 0.44 -0.75 4.49 3.93 1x5cA7 SER 79 HB2 -0.20 -0.07 -0.20 -0.04 3.95 3.45 1x5cA7 SER 79 HB3 -0.14 0.03 -0.03 -0.04 3.93 3.76 1x5cA7 PHE 80 H -0.04 0.28 0.12 -0.55 8.34 8.15 1x5cA7 PHE 80 HA -0.03 0.06 0.23 -0.75 4.62 4.12 1x5cA7 PHE 80 HB2 -0.14 -0.08 -0.09 -0.04 3.15 2.79 1x5cA7 PHE 80 HB3 -0.14 -0.04 0.10 -0.04 3.06 2.95 1x5cA7 PHE 80 HD2 0.00 0.06 -0.11 -0.04 7.28 7.19 1x5cA7 PHE 80 HE2 0.08 -0.00 -0.13 -0.04 7.38 7.29 1x5cA7 PHE 80 HZ 0.04 0.15 -0.14 -0.04 7.32 7.32 1x5cA7 PRO 81 HA 0.13 0.09 0.47 -0.51 4.44 4.62 1x5cA7 PRO 81 HB2 -0.06 0.10 -0.13 -0.04 2.28 2.15 1x5cA7 PRO 81 HB3 -0.02 -0.08 0.04 -0.04 2.02 1.93 1x5cA7 PRO 81 HG2 0.01 0.09 0.03 -0.04 2.03 2.12 1x5cA7 PRO 81 HG3 0.03 0.07 -0.08 -0.04 2.03 2.01 1x5cA7 PRO 81 HD2 0.07 0.17 0.31 -0.04 3.68 4.18 1x5cA7 PRO 81 HD3 0.15 -0.12 0.12 -0.04 3.65 3.76 1x5cA7 THR 82 H 0.09 0.77 0.33 -0.55 8.28 8.91 1x5cA7 THR 82 HA 0.01 0.18 0.96 -0.75 4.39 4.78 1x5cA7 THR 82 HB 0.11 0.01 0.22 -0.04 4.32 4.62 1x5cA7 THR 82 HG23 0.01 -0.02 -0.18 -0.04 1.22 1.00 1x5cA7 LEU 83 H 0.05 0.25 0.20 -0.55 8.37 8.33 1x5cA7 LEU 83 HA -0.24 0.16 1.09 -0.75 4.35 4.61 1x5cA7 LEU 83 HB2 0.08 -0.02 0.08 -0.04 1.64 1.74 1x5cA7 LEU 83 HB3 -0.18 0.10 0.03 -0.04 1.64 1.55 1x5cA7 LEU 83 HG -0.11 -0.03 -0.24 -0.04 1.64 1.21 1x5cA7 LEU 83 HD13 -0.05 0.00 -0.11 -0.04 0.93 0.73 1x5cA7 LEU 83 HD23 -0.89 0.04 -0.21 -0.04 0.89 -0.21 1x5cA7 LYS 84 H -0.00 0.56 0.21 -0.55 8.42 8.63 1x5cA7 LYS 84 HA 0.32 0.23 0.98 -0.75 4.32 5.10 1x5cA7 LYS 84 HB2 0.44 -0.06 -0.00 -0.04 1.87 2.20 1x5cA7 LYS 84 HB3 0.56 0.07 -0.04 -0.04 1.79 2.35 1x5cA7 LYS 84 HG2 0.24 0.16 -0.34 -0.04 1.46 1.47 1x5cA7 LYS 84 HG3 0.45 -0.10 -0.37 -0.04 1.46 1.39 1x5cA7 LYS 84 HD2 0.34 -0.02 -0.15 -0.04 1.69 1.83 1x5cA7 LYS 84 HD3 0.24 0.05 -0.14 -0.04 1.68 1.79 1x5cA7 LYS 84 HE2 0.00 -0.02 -0.13 -0.04 2.99 2.80 1x5cA7 LYS 84 HE3 -0.22 -0.06 -0.22 -0.04 2.99 2.46 1x5cA7 PHE 85 H 0.41 0.48 0.18 -0.55 8.34 8.86 1x5cA7 PHE 85 HA 0.16 0.11 0.82 -0.75 4.62 4.95 1x5cA7 PHE 85 HB2 -0.18 -0.06 -0.07 -0.04 3.15 2.80 1x5cA7 PHE 85 HB3 0.30 -0.02 0.04 -0.04 3.06 3.33 1x5cA7 PHE 85 HD2 0.05 -0.04 -0.18 -0.04 7.28 7.07 1x5cA7 PHE 85 HE2 0.04 0.08 -0.22 -0.04 7.38 7.24 1x5cA7 PHE 85 HZ 0.04 0.01 -0.23 -0.04 7.32 7.11 1x5cA7 PHE 86 H -0.42 0.54 0.26 -0.55 8.34 8.17 1x5cA7 PHE 86 HA -0.08 0.22 0.98 -0.75 4.62 4.99 1x5cA7 PHE 86 HB2 -0.20 0.12 0.35 -0.04 3.15 3.38 1x5cA7 PHE 86 HB3 -0.09 0.03 0.08 -0.04 3.06 3.04 1x5cA7 PHE 86 HD2 -0.17 0.06 -0.54 -0.04 7.28 6.59 1x5cA7 PHE 86 HE2 0.05 -0.10 -0.19 -0.04 7.38 7.10 1x5cA7 PHE 86 HZ 0.31 -0.09 -0.15 -0.04 7.32 7.35 1x5cA7 PRO 87 HA -0.13 0.07 0.36 -0.51 4.44 4.24 1x5cA7 PRO 87 HB2 0.11 -0.04 -0.09 -0.04 2.28 2.23 1x5cA7 PRO 87 HB3 0.28 0.13 0.03 -0.04 2.02 2.41 1x5cA7 PRO 87 HG2 0.10 -0.09 -0.06 -0.04 2.03 1.94 1x5cA7 PRO 87 HG3 0.18 0.03 -0.08 -0.04 2.03 2.12 1x5cA7 PRO 87 HD2 0.17 0.40 0.15 -0.04 3.68 4.35 1x5cA7 PRO 87 HD3 0.16 0.21 -0.02 -0.04 3.65 3.96 1x5cA7 ALA 88 H 0.07 0.15 0.04 -0.55 8.40 8.12 1x5cA7 ALA 88 HA 0.04 0.30 0.48 -0.75 4.34 4.41 1x5cA7 ALA 88 HB3 0.05 -0.03 0.18 -0.04 1.41 1.57 1x5cA7 SER 89 H 0.05 0.88 -0.04 -0.55 8.46 8.81 1x5cA7 SER 89 HA 0.02 0.19 0.94 -0.75 4.49 4.88 1x5cA7 SER 89 HB2 0.04 0.07 -0.16 -0.04 3.95 3.86 1x5cA7 SER 89 HB3 0.02 -0.01 -0.04 -0.04 3.93 3.86 1x5cA7 ALA 90 H -0.01 0.21 0.14 -0.55 8.40 8.19 1x5cA7 ALA 90 HA -0.04 0.20 0.65 -0.75 4.34 4.40 1x5cA7 ALA 90 HB3 -0.03 0.02 0.12 -0.04 1.41 1.49 1x5cA7 ASP 91 H -0.06 0.01 -0.42 -0.55 8.40 7.38 1x5cA7 ASP 91 HA -0.12 0.25 0.77 -0.75 4.63 4.78 1x5cA7 ASP 91 HB2 -0.05 -0.03 0.00 -0.04 2.71 2.59 1x5cA7 ASP 91 HB3 -0.05 -0.01 0.07 -0.04 2.70 2.66 1x5cA7 ARG 92 H -0.30 0.19 -0.56 -0.55 8.46 7.23 1x5cA7 ARG 92 HA -1.22 0.10 0.23 -0.75 4.34 2.69 1x5cA7 ARG 92 HB2 -2.33 -0.01 0.12 -0.04 1.90 -0.36 1x5cA7 ARG 92 HB3 -1.03 -0.00 -0.03 -0.04 1.80 0.71 1x5cA7 ARG 92 HG2 -0.34 -0.07 -0.42 -0.04 1.67 0.79 1x5cA7 ARG 92 HG3 -0.35 0.26 -0.18 -0.04 1.67 1.36 1x5cA7 ARG 92 HD2 -0.34 -0.07 -0.02 -0.04 3.22 2.75 1x5cA7 ARG 92 HD3 -0.17 -0.03 -0.06 -0.04 3.22 2.91 1x5cA7 THR 93 H -0.08 -0.14 -0.58 -0.55 8.28 6.92 1x5cA7 THR 93 HA 0.01 0.09 0.46 -0.75 4.39 4.20 1x5cA7 THR 93 HB 0.07 -0.03 -0.02 -0.04 4.32 4.30 1x5cA7 THR 93 HG23 0.09 -0.01 -0.05 -0.04 1.22 1.21 1x5cA7 VAL 94 H 0.12 0.15 0.22 -0.55 8.24 8.18 1x5cA7 VAL 94 HA 0.31 0.27 0.92 -0.75 4.13 4.87 1x5cA7 VAL 94 HB 0.16 -0.03 0.08 -0.04 2.12 2.29 1x5cA7 VAL 94 HG13 0.36 -0.04 -0.23 -0.04 0.97 1.01 1x5cA7 VAL 94 HG23 -0.03 0.05 -0.27 -0.04 0.95 0.66 1x5cA7 ILE 95 H 0.42 0.59 0.27 -0.55 8.25 8.99 1x5cA7 ILE 95 HA 0.23 0.14 1.01 -0.75 4.18 4.81 1x5cA7 ILE 95 HB 0.59 0.00 0.12 -0.04 1.89 2.56 1x5cA7 ILE 95 HG12 0.23 -0.01 -0.05 -0.04 1.49 1.62 1x5cA7 ILE 95 HG13 0.33 -0.00 -0.22 -0.04 1.21 1.28 1x5cA7 ILE 95 HG23 0.35 0.01 -0.15 -0.04 0.93 1.10 1x5cA7 ILE 95 HD13 0.35 -0.03 0.01 -0.04 0.88 1.17 1x5cA7 ASP 96 H 0.19 0.16 0.17 -0.55 8.40 8.37 1x5cA7 ASP 96 HA 0.19 0.15 0.74 -0.75 4.63 4.96 1x5cA7 ASP 96 HB2 0.09 0.03 -0.03 -0.04 2.71 2.75 1x5cA7 ASP 96 HB3 0.10 0.03 0.06 -0.04 2.70 2.85 1x5cA7 TYR 97 H 0.22 0.39 0.23 -0.55 8.29 8.58 1x5cA7 TYR 97 HA -0.15 0.14 0.78 -0.75 4.56 4.59 1x5cA7 TYR 97 HB2 -0.22 0.01 -0.14 -0.04 3.06 2.68 1x5cA7 TYR 97 HB3 0.07 0.03 0.13 -0.04 2.98 3.17 1x5cA7 TYR 97 HD2 -0.86 0.06 -0.18 -0.04 7.15 6.14 1x5cA7 TYR 97 HE2 -0.05 -0.04 -0.10 -0.04 6.85 6.62 1x5cA7 ASN 98 H -0.16 0.28 -0.00 -0.55 8.53 8.10 1x5cA7 ASN 98 HA 0.03 0.21 0.90 -0.75 4.76 5.15 1x5cA7 ASN 98 HB2 -0.02 0.03 0.20 -0.04 2.88 3.04 1x5cA7 ASN 98 HB3 0.01 0.02 0.08 -0.04 2.79 2.86 1x5cA7 ASN 98 HD21 0.06 0.17 -0.31 -0.04 7.03 6.90 1x5cA7 ASN 98 HD22 0.06 -0.04 -0.27 -0.04 7.74 7.45 1x5cA7 GLY 99 H -0.16 0.13 -0.21 -0.55 8.43 7.65 1x5cA7 GLY 99 HA2 -0.10 0.31 0.87 -0.51 4.01 4.59 1x5cA7 GLY 99 HA3 -0.25 -0.06 0.32 -0.51 4.01 3.50 1x5cA7 GLU 100 H -0.03 0.14 0.12 -0.55 8.60 8.29 1x5cA7 GLU 100 HA -0.01 0.19 0.43 -0.75 4.29 4.15 1x5cA7 GLU 100 HB2 -0.04 0.04 0.03 -0.04 2.09 2.07 1x5cA7 GLU 100 HB3 -0.03 0.08 0.10 -0.04 1.99 2.10 1x5cA7 GLU 100 HG2 -0.04 -0.07 0.14 -0.04 2.34 2.33 1x5cA7 GLU 100 HG3 -0.12 -0.19 -0.04 -0.04 2.34 1.94 1x5cA7 ARG 101 H 0.12 -0.03 -0.27 -0.55 8.46 7.74 1x5cA7 ARG 101 HA -0.08 0.01 0.16 -0.75 4.34 3.68 1x5cA7 ARG 101 HB2 0.20 0.04 -0.28 -0.04 1.90 1.82 1x5cA7 ARG 101 HB3 0.05 0.25 0.15 -0.04 1.80 2.21 1x5cA7 ARG 101 HG2 0.33 -0.05 0.06 -0.04 1.67 1.97 1x5cA7 ARG 101 HG3 0.25 -0.01 -0.05 -0.04 1.67 1.83 1x5cA7 ARG 101 HD2 0.07 -0.05 -0.04 -0.04 3.22 3.16 1x5cA7 ARG 101 HD3 0.06 0.06 -0.03 -0.04 3.22 3.27 1x5cA7 THR 102 H -0.55 -0.05 -0.12 -0.55 8.28 7.01 1x5cA7 THR 102 HA -0.17 0.34 0.88 -0.75 4.39 4.69 1x5cA7 THR 102 HB -0.07 -0.00 0.09 -0.04 4.32 4.30 1x5cA7 THR 102 HG23 -0.07 0.07 -0.24 -0.04 1.22 0.94 1x5cA7 LEU 103 H 0.01 0.24 0.13 -0.55 8.37 8.20 1x5cA7 LEU 103 HA 0.33 0.16 0.34 -0.75 4.35 4.43 1x5cA7 LEU 103 HB2 0.11 0.08 0.15 -0.04 1.64 1.93 1x5cA7 LEU 103 HB3 0.05 -0.08 0.14 -0.04 1.64 1.71 1x5cA7 LEU 103 HG 0.08 -0.01 -0.26 -0.04 1.64 1.41 1x5cA7 LEU 103 HD13 0.10 0.08 -0.25 -0.04 0.93 0.83 1x5cA7 LEU 103 HD23 0.04 0.01 -0.05 -0.04 0.89 0.85 1x5cA7 ASP 104 H 0.00 0.09 -0.13 -0.55 8.40 7.82 1x5cA7 ASP 104 HA 0.07 0.17 0.49 -0.75 4.63 4.61 1x5cA7 ASP 104 HB2 0.00 -0.05 0.07 -0.04 2.71 2.69 1x5cA7 ASP 104 HB3 0.02 0.06 -0.05 -0.04 2.70 2.68 1x5cA7 GLY 105 H -0.09 -0.02 -0.34 -0.55 8.43 7.43 1x5cA7 GLY 105 HA2 0.00 0.12 0.38 -0.51 4.01 4.01 1x5cA7 GLY 105 HA3 -0.10 -0.11 0.28 -0.51 4.01 3.57 1x5cA7 PHE 106 H -0.14 0.67 -0.27 -0.55 8.34 8.05 1x5cA7 PHE 106 HA 0.23 -0.00 0.37 -0.75 4.62 4.46 1x5cA7 PHE 106 HB2 0.06 0.19 0.09 -0.04 3.15 3.44 1x5cA7 PHE 106 HB3 0.05 0.01 -0.06 -0.04 3.06 3.03 1x5cA7 PHE 106 HD2 -0.08 -0.01 -0.16 -0.04 7.28 7.00 1x5cA7 PHE 106 HE2 -0.19 -0.00 -0.27 -0.04 7.38 6.88 1x5cA7 PHE 106 HZ 0.08 0.09 -0.22 -0.04 7.32 7.23 1x5cA7 LYS 107 H 0.21 0.34 -0.20 -0.55 8.42 8.22 1x5cA7 LYS 107 HA 0.11 0.03 0.37 -0.75 4.32 4.07 1x5cA7 LYS 107 HB2 0.13 0.11 0.11 -0.04 1.87 2.18 1x5cA7 LYS 107 HB3 0.24 -0.00 0.07 -0.04 1.79 2.05 1x5cA7 LYS 107 HG2 0.36 -0.01 0.09 -0.04 1.46 1.86 1x5cA7 LYS 107 HG3 0.17 0.14 0.23 -0.04 1.46 1.97 1x5cA7 LYS 107 HD2 0.10 -0.02 0.03 -0.04 1.69 1.77 1x5cA7 LYS 107 HD3 0.14 0.03 0.03 -0.04 1.68 1.83 1x5cA7 LYS 107 HE2 0.10 -0.04 -0.13 -0.04 2.99 2.88 1x5cA7 LYS 107 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.95 1x5cA7 LYS 108 H 0.10 0.30 -0.38 -0.55 8.42 7.89 1x5cA7 LYS 108 HA 0.03 0.05 0.37 -0.75 4.32 4.02 1x5cA7 LYS 108 HB2 0.06 0.10 0.11 -0.04 1.87 2.09 1x5cA7 LYS 108 HB3 0.01 -0.01 0.03 -0.04 1.79 1.79 1x5cA7 LYS 108 HG2 0.04 -0.02 0.02 -0.04 1.46 1.45 1x5cA7 LYS 108 HG3 0.04 0.09 0.10 -0.04 1.46 1.65 1x5cA7 LYS 108 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1x5cA7 LYS 108 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1x5cA7 LYS 108 HE2 0.02 0.02 -0.08 -0.04 2.99 2.91 1x5cA7 LYS 108 HE3 0.01 -0.10 -0.09 -0.04 2.99 2.77 1x5cA7 PHE 109 H 0.21 0.34 -0.16 -0.55 8.34 8.17 1x5cA7 PHE 109 HA -0.13 0.08 0.45 -0.75 4.62 4.26 1x5cA7 PHE 109 HB2 0.02 -0.04 0.11 -0.04 3.15 3.19 1x5cA7 PHE 109 HB3 0.11 0.09 0.12 -0.04 3.06 3.34 1x5cA7 PHE 109 HD2 -0.46 0.02 -0.23 -0.04 7.28 6.57 1x5cA7 PHE 109 HE2 -0.51 0.04 -0.08 -0.04 7.38 6.79 1x5cA7 PHE 109 HZ -0.03 0.06 -0.22 -0.04 7.32 7.09 1x5cA7 LEU 110 H 0.06 0.64 -0.10 -0.55 8.37 8.42 1x5cA7 LEU 110 HA -0.22 0.01 0.45 -0.75 4.35 3.84 1x5cA7 LEU 110 HB2 -0.26 -0.00 0.15 -0.04 1.64 1.49 1x5cA7 LEU 110 HB3 -0.30 0.02 -0.04 -0.04 1.64 1.28 1x5cA7 LEU 110 HG -0.14 0.05 -0.04 -0.04 1.64 1.46 1x5cA7 LEU 110 HD13 -0.59 -0.02 -0.16 -0.04 0.93 0.12 1x5cA7 LEU 110 HD23 -0.10 -0.00 -0.10 -0.04 0.89 0.66 1x5cA7 GLU 111 H -0.02 0.63 0.12 -0.55 8.60 8.78 1x5cA7 GLU 111 HA 0.06 -0.02 0.30 -0.75 4.29 3.88 1x5cA7 GLU 111 HB2 0.03 0.08 0.12 -0.04 2.09 2.27 1x5cA7 GLU 111 HB3 0.04 -0.04 -0.01 -0.04 1.99 1.94 1x5cA7 GLU 111 HG2 0.18 -0.05 0.08 -0.04 2.34 2.50 1x5cA7 GLU 111 HG3 0.15 0.09 0.07 -0.04 2.34 2.61 1x5cA7 SER 112 H -0.11 0.20 -0.80 -0.55 8.46 7.20 1x5cA7 SER 112 HA -0.08 0.01 0.43 -0.75 4.49 4.09 1x5cA7 SER 112 HB2 -0.31 0.11 0.14 -0.04 3.95 3.84 1x5cA7 SER 112 HB3 -0.22 -0.10 -0.02 -0.04 3.93 3.54 1x5cA7 GLY 113 H -0.28 0.31 0.03 -0.55 8.43 7.94 1x5cA7 GLY 113 HA2 -0.03 0.03 0.28 -0.51 4.01 3.78 1x5cA7 GLY 113 HA3 -0.04 0.15 0.87 -0.51 4.01 4.49 1x5cA7 GLY 114 H -0.78 0.35 0.22 -0.55 8.43 7.67 1x5cA7 GLY 114 HA2 -1.27 -0.00 0.25 -0.51 4.01 2.47 1x5cA7 GLY 114 HA3 -0.46 0.08 0.47 -0.51 4.01 3.58 1x5cA7 GLN 115 H -0.71 0.12 -0.02 -0.55 8.47 7.31 1x5cA7 GLN 115 HA -0.17 0.13 0.72 -0.75 4.36 4.28 1x5cA7 GLN 115 HB2 -0.27 -0.01 -0.01 -0.04 2.15 1.82 1x5cA7 GLN 115 HB3 -0.15 -0.03 -0.12 -0.04 2.02 1.67 1x5cA7 GLN 115 HG2 -0.18 0.03 -0.49 -0.04 2.40 1.73 1x5cA7 GLN 115 HG3 -0.13 0.04 -0.13 -0.04 2.39 2.13 1x5cA7 GLN 115 HE21 -0.08 -0.03 -0.07 -0.04 6.97 6.76 1x5cA7 GLN 115 HE22 -0.04 -0.03 -0.02 -0.04 7.69 7.55 1x5cA7 SER 116 H -0.09 0.13 0.13 -0.55 8.46 8.08 1x5cA7 SER 116 HA -0.06 0.13 0.59 -0.75 4.49 4.39 1x5cA7 SER 116 HB2 0.01 0.03 0.09 -0.04 3.95 4.04 1x5cA7 SER 116 HB3 -0.02 -0.05 0.14 -0.04 3.93 3.96 1x5cA7 GLY 117 H -0.05 0.14 0.10 -0.55 8.43 8.08 1x5cA7 GLY 117 HA2 -0.05 0.04 0.21 -0.51 4.01 3.70 1x5cA7 GLY 117 HA3 -0.03 0.15 0.47 -0.51 4.01 4.09 1x5cA7 PRO 118 HA -0.02 -0.00 0.45 -0.51 4.44 4.36 1x5cA7 PRO 118 HB2 -0.01 -0.01 -0.06 -0.04 2.28 2.16 1x5cA7 PRO 118 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 1x5cA7 PRO 118 HG2 -0.01 0.06 0.12 -0.04 2.03 2.16 1x5cA7 PRO 118 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 1x5cA7 PRO 118 HD2 -0.02 0.16 0.19 -0.04 3.68 3.96 1x5cA7 PRO 118 HD3 -0.03 0.13 0.16 -0.04 3.65 3.87 1x5cA7 SER 119 H -0.01 0.08 0.22 -0.55 8.46 8.21 1x5cA7 SER 119 HA -0.00 0.24 0.84 -0.75 4.49 4.81 1x5cA7 SER 119 HB2 0.00 0.03 0.06 -0.04 3.95 4.00 1x5cA7 SER 119 HB3 -0.00 0.06 0.07 -0.04 3.93 4.01 1x5cA7 SER 120 H -0.01 0.02 0.08 -0.55 8.46 8.01 1x5cA7 SER 120 HA -0.00 0.24 0.71 -0.75 4.49 4.68 1x5cA7 SER 120 HB2 -0.00 0.04 0.18 -0.04 3.95 4.12 1x5cA7 SER 120 HB3 -0.00 0.00 0.08 -0.04 3.93 3.97 1x5cA7 GLY 121 H -0.00 0.29 -0.89 -0.55 8.43 7.28 1x5cA7 GLY 121 HA2 -0.00 0.19 0.49 -0.51 4.01 4.18 1x5cA7 GLY 121 HA3 -0.01 0.05 0.03 -0.51 4.01 3.58