============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 14 1.000 -13.411 6.536 9.244 -99.200 -91.000 TYR 29 0.840 5.403 2.244 5.415 -99.200 -91.000 PHE 46 1.000 -3.263 3.871 -1.179 -99.200 -91.000 PHE 49 1.000 -9.070 1.838 -0.689 -99.200 -91.000 PHE 58 1.000 11.319 6.306 -1.258 -99.200 -91.000 TYR 63 0.840 9.724 3.699 1.834 -99.200 -91.000 PHE 65 1.000 6.731 7.820 2.983 -99.200 -91.000 PHE 68 1.000 -5.300 8.825 0.590 -99.200 -91.000 HIS 71 0.900 -6.696 11.621 10.049 -99.200 -91.000 HIS 76 0.900 -13.719 5.904 4.993 -99.200 -91.000 HIS 89 0.900 4.639 -9.514 -4.502 -99.200 -91.000 TYR 94 0.840 1.632 -0.335 9.129 -99.200 -91.000 TRP 95 1.040 -3.112 6.969 10.474 -99.200 -91.000 TRP6 95 1.020 -4.070 8.458 8.915 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4gA7 GLY 1 HA2 -0.00 -0.08 0.22 -0.51 4.01 3.64 1x4gA7 GLY 1 HA3 -0.00 -0.02 0.13 -0.51 4.01 3.61 1x4gA7 SER 2 H -0.00 0.18 0.15 -0.55 8.46 8.24 1x4gA7 SER 2 HA -0.00 0.18 0.75 -0.75 4.49 4.66 1x4gA7 SER 2 HB2 0.00 -0.06 0.03 -0.04 3.95 3.88 1x4gA7 SER 2 HB3 -0.00 0.09 -0.18 -0.04 3.93 3.80 1x4gA7 SER 3 H 0.00 0.19 0.02 -0.55 8.46 8.13 1x4gA7 SER 3 HA 0.00 0.09 0.75 -0.75 4.49 4.58 1x4gA7 SER 3 HB2 0.00 -0.04 -0.21 -0.04 3.95 3.65 1x4gA7 SER 3 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 1x4gA7 GLY 4 H 0.00 0.09 0.03 -0.55 8.43 8.01 1x4gA7 GLY 4 HA2 0.00 0.12 0.51 -0.51 4.01 4.14 1x4gA7 GLY 4 HA3 0.00 -0.02 0.34 -0.51 4.01 3.82 1x4gA7 SER 5 H 0.00 0.07 0.10 -0.55 8.46 8.08 1x4gA7 SER 5 HA 0.00 -0.04 0.36 -0.75 4.49 4.07 1x4gA7 SER 5 HB2 0.01 0.00 0.04 -0.04 3.95 3.96 1x4gA7 SER 5 HB3 0.00 -0.03 0.03 -0.04 3.93 3.89 1x4gA7 SER 6 H 0.00 0.10 -0.06 -0.55 8.46 7.96 1x4gA7 SER 6 HA 0.01 0.14 0.77 -0.75 4.49 4.65 1x4gA7 SER 6 HB2 0.00 -0.05 -0.06 -0.04 3.95 3.80 1x4gA7 SER 6 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91 1x4gA7 GLY 7 H 0.01 0.17 -0.04 -0.55 8.43 8.01 1x4gA7 GLY 7 HA2 0.01 0.08 0.35 -0.51 4.01 3.94 1x4gA7 GLY 7 HA3 0.01 0.06 0.45 -0.51 4.01 4.02 1x4gA7 ASN 8 H 0.01 0.28 0.13 -0.55 8.53 8.40 1x4gA7 ASN 8 HA 0.01 0.13 0.74 -0.75 4.76 4.88 1x4gA7 ASN 8 HB2 0.01 -0.04 -0.22 -0.04 2.88 2.59 1x4gA7 ASN 8 HB3 0.01 0.04 -0.04 -0.04 2.79 2.76 1x4gA7 ASN 8 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 1x4gA7 ASN 8 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 1x4gA7 THR 9 H 0.02 0.14 0.15 -0.55 8.28 8.04 1x4gA7 THR 9 HA 0.02 0.08 0.49 -0.75 4.39 4.22 1x4gA7 THR 9 HB 0.03 0.07 0.06 -0.04 4.32 4.44 1x4gA7 THR 9 HG23 0.02 -0.02 0.04 -0.04 1.22 1.22 1x4gA7 LYS 10 H 0.02 -0.13 -0.11 -0.55 8.42 7.65 1x4gA7 LYS 10 HA 0.02 -0.03 0.31 -0.75 4.32 3.87 1x4gA7 LYS 10 HB2 0.02 0.06 -0.53 -0.04 1.87 1.38 1x4gA7 LYS 10 HB3 0.02 0.09 0.10 -0.04 1.79 1.96 1x4gA7 LYS 10 HG2 0.01 0.04 0.03 -0.04 1.46 1.51 1x4gA7 LYS 10 HG3 0.02 -0.04 0.11 -0.04 1.46 1.51 1x4gA7 LYS 10 HD2 0.01 -0.07 -0.02 -0.04 1.69 1.57 1x4gA7 LYS 10 HD3 0.01 0.06 -0.12 -0.04 1.68 1.59 1x4gA7 LYS 10 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1x4gA7 LYS 10 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 1x4gA7 GLN 11 H 0.02 0.02 0.17 -0.55 8.47 8.13 1x4gA7 GLN 11 HA 0.02 0.07 0.43 -0.75 4.36 4.13 1x4gA7 GLN 11 HB2 0.03 0.26 0.35 -0.04 2.15 2.74 1x4gA7 GLN 11 HB3 0.03 -0.05 0.06 -0.04 2.02 2.01 1x4gA7 GLN 11 HG2 0.04 0.04 -0.24 -0.04 2.40 2.20 1x4gA7 GLN 11 HG3 0.05 -0.04 -0.03 -0.04 2.39 2.32 1x4gA7 GLN 11 HE21 0.05 -0.20 -0.07 -0.04 6.97 6.70 1x4gA7 GLN 11 HE22 0.03 -0.01 0.08 -0.04 7.69 7.75 1x4gA7 LEU 12 H 0.03 0.29 0.27 -0.55 8.37 8.41 1x4gA7 LEU 12 HA 0.04 0.11 0.84 -0.75 4.35 4.59 1x4gA7 LEU 12 HB2 0.02 0.08 0.15 -0.04 1.64 1.85 1x4gA7 LEU 12 HB3 0.04 -0.04 -0.04 -0.04 1.64 1.55 1x4gA7 LEU 12 HG 0.04 0.03 -0.06 -0.04 1.64 1.61 1x4gA7 LEU 12 HD13 0.06 0.01 0.00 -0.04 0.93 0.96 1x4gA7 LEU 12 HD23 0.05 -0.02 0.04 -0.04 0.89 0.91 1x4gA7 ARG 13 H 0.05 0.13 0.17 -0.55 8.46 8.26 1x4gA7 ARG 13 HA 0.09 0.18 0.56 -0.75 4.34 4.41 1x4gA7 ARG 13 HB2 0.05 0.04 0.21 -0.04 1.90 2.15 1x4gA7 ARG 13 HB3 0.08 -0.17 0.05 -0.04 1.80 1.71 1x4gA7 ARG 13 HG2 0.06 0.13 0.02 -0.04 1.67 1.84 1x4gA7 ARG 13 HG3 0.05 0.03 0.05 -0.04 1.67 1.75 1x4gA7 ARG 13 HD2 0.06 0.05 0.03 -0.04 3.22 3.32 1x4gA7 ARG 13 HD3 0.09 -0.09 0.05 -0.04 3.22 3.22 1x4gA7 PHE 14 H 0.22 0.27 0.23 -0.55 8.34 8.51 1x4gA7 PHE 14 HA -0.00 0.11 0.35 -0.75 4.62 4.32 1x4gA7 PHE 14 HB2 0.02 0.11 0.11 -0.04 3.15 3.35 1x4gA7 PHE 14 HB3 0.04 -0.02 0.11 -0.04 3.06 3.15 1x4gA7 PHE 14 HD2 -0.20 0.01 -0.26 -0.04 7.28 6.79 1x4gA7 PHE 14 HE2 -0.40 0.08 -0.01 -0.04 7.38 7.01 1x4gA7 PHE 14 HZ -0.08 -0.04 -0.00 -0.04 7.32 7.15 1x4gA7 GLU 15 H 0.17 0.03 -0.43 -0.55 8.60 7.82 1x4gA7 GLU 15 HA 0.03 0.13 0.36 -0.75 4.29 4.06 1x4gA7 GLU 15 HB2 0.08 -0.06 0.01 -0.04 2.09 2.08 1x4gA7 GLU 15 HB3 0.05 0.06 -0.04 -0.04 1.99 2.02 1x4gA7 GLU 15 HG2 0.17 0.05 0.01 -0.04 2.34 2.52 1x4gA7 GLU 15 HG3 0.17 -0.05 0.00 -0.04 2.34 2.43 1x4gA7 ASP 16 H 0.01 0.36 -0.31 -0.55 8.40 7.92 1x4gA7 ASP 16 HA -0.00 0.16 0.59 -0.75 4.63 4.62 1x4gA7 ASP 16 HB2 0.03 -0.07 0.14 -0.04 2.71 2.77 1x4gA7 ASP 16 HB3 0.04 0.02 0.03 -0.04 2.70 2.74 1x4gA7 VAL 17 H -0.01 0.44 0.03 -0.55 8.24 8.15 1x4gA7 VAL 17 HA 0.26 0.01 0.42 -0.75 4.13 4.07 1x4gA7 VAL 17 HB -0.08 0.05 0.07 -0.04 2.12 2.11 1x4gA7 VAL 17 HG13 0.04 0.01 0.01 -0.04 0.97 0.99 1x4gA7 VAL 17 HG23 0.02 0.00 -0.06 -0.04 0.95 0.86 1x4gA7 VAL 18 H -0.26 0.36 -0.52 -0.55 8.24 7.27 1x4gA7 VAL 18 HA -0.05 0.09 0.49 -0.75 4.13 3.91 1x4gA7 VAL 18 HB -1.28 0.04 0.10 -0.04 2.12 0.93 1x4gA7 VAL 18 HG13 -0.26 0.00 -0.03 -0.04 0.97 0.65 1x4gA7 VAL 18 HG23 -0.07 -0.02 0.02 -0.04 0.95 0.84 1x4gA7 ASN 19 H -0.00 0.14 -0.85 -0.55 8.53 7.27 1x4gA7 ASN 19 HA -0.13 0.07 0.42 -0.75 4.76 4.37 1x4gA7 ASN 19 HB2 -0.06 0.12 -0.36 -0.04 2.88 2.55 1x4gA7 ASN 19 HB3 -0.05 0.02 -0.06 -0.04 2.79 2.66 1x4gA7 ASN 19 HD21 -0.07 0.16 0.15 -0.04 7.03 7.22 1x4gA7 ASN 19 HD22 -0.07 -0.09 0.03 -0.04 7.74 7.57 1x4gA7 GLN 20 H -0.01 0.32 0.14 -0.55 8.47 8.37 1x4gA7 GLN 20 HA -0.05 -0.01 0.37 -0.75 4.36 3.92 1x4gA7 GLN 20 HB2 0.18 0.04 0.22 -0.04 2.15 2.54 1x4gA7 GLN 20 HB3 0.10 -0.02 0.02 -0.04 2.02 2.08 1x4gA7 GLN 20 HG2 0.07 -0.02 0.05 -0.04 2.40 2.46 1x4gA7 GLN 20 HG3 0.08 0.11 0.01 -0.04 2.39 2.54 1x4gA7 GLN 20 HE21 0.08 -0.00 -0.03 -0.04 6.97 6.97 1x4gA7 GLN 20 HE22 0.11 -0.00 -0.02 -0.04 7.69 7.74 1x4gA7 SER 21 H -0.70 0.10 -0.24 -0.55 8.46 7.08 1x4gA7 SER 21 HA -0.28 0.12 0.95 -0.75 4.49 4.53 1x4gA7 SER 21 HB2 -1.72 -0.05 0.09 -0.04 3.95 2.22 1x4gA7 SER 21 HB3 -0.53 0.20 0.03 -0.04 3.93 3.58 1x4gA7 SER 22 H -0.24 0.05 0.16 -0.55 8.46 7.89 1x4gA7 SER 22 HA -0.27 0.13 0.36 -0.75 4.49 3.96 1x4gA7 SER 22 HB2 -0.16 -0.04 0.14 -0.04 3.95 3.85 1x4gA7 SER 22 HB3 -0.17 -0.11 0.11 -0.04 3.93 3.72 1x4gA7 PRO 23 HA -1.05 0.13 0.36 -0.51 4.44 3.37 1x4gA7 PRO 23 HB2 -0.19 -0.00 -0.02 -0.04 2.28 2.03 1x4gA7 PRO 23 HB3 -0.32 0.08 0.09 -0.04 2.02 1.83 1x4gA7 PRO 23 HG2 -0.16 -0.02 0.07 -0.04 2.03 1.88 1x4gA7 PRO 23 HG3 -0.16 0.07 0.08 -0.04 2.03 1.98 1x4gA7 PRO 23 HD2 -0.20 0.02 0.24 -0.04 3.68 3.70 1x4gA7 PRO 23 HD3 -0.27 0.25 0.18 -0.04 3.65 3.77 1x4gA7 LYS 24 H -0.18 0.06 -0.22 -0.55 8.42 7.53 1x4gA7 LYS 24 HA -0.05 0.10 0.47 -0.75 4.32 4.08 1x4gA7 LYS 24 HB2 -0.08 -0.05 0.06 -0.04 1.87 1.76 1x4gA7 LYS 24 HB3 -0.04 0.03 -0.04 -0.04 1.79 1.70 1x4gA7 LYS 24 HG2 -0.08 -0.04 0.00 -0.04 1.46 1.31 1x4gA7 LYS 24 HG3 -0.05 0.01 0.01 -0.04 1.46 1.39 1x4gA7 LYS 24 HD2 -0.03 0.01 0.01 -0.04 1.69 1.65 1x4gA7 LYS 24 HD3 -0.03 0.03 -0.00 -0.04 1.68 1.63 1x4gA7 LYS 24 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1x4gA7 LYS 24 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.92 1x4gA7 ASN 25 H -0.12 0.03 -0.31 -0.55 8.53 7.59 1x4gA7 ASN 25 HA 0.02 0.11 0.71 -0.75 4.76 4.86 1x4gA7 ASN 25 HB2 -0.02 -0.00 -0.01 -0.04 2.88 2.81 1x4gA7 ASN 25 HB3 -0.07 -0.06 0.11 -0.04 2.79 2.73 1x4gA7 ASN 25 HD21 0.07 0.18 -0.09 -0.04 7.03 7.15 1x4gA7 ASN 25 HD22 0.02 -0.03 -0.09 -0.04 7.74 7.60 1x4gA7 CYS 26 H 0.13 0.25 0.03 -0.55 8.50 8.36 1x4gA7 CYS 26 HA 0.43 0.23 0.88 -0.75 4.58 5.37 1x4gA7 CYS 26 HB2 0.31 0.01 0.13 -0.04 2.97 3.38 1x4gA7 CYS 26 HB3 0.45 -0.04 -0.04 -0.04 2.97 3.29 1x4gA7 THR 27 H 0.72 0.32 0.08 -0.55 8.28 8.85 1x4gA7 THR 27 HA 0.23 0.11 0.98 -0.75 4.39 4.96 1x4gA7 THR 27 HB 0.29 0.02 -0.00 -0.04 4.32 4.58 1x4gA7 THR 27 HG23 0.14 -0.04 -0.06 -0.04 1.22 1.21 1x4gA7 VAL 28 H 0.16 0.35 0.18 -0.55 8.24 8.38 1x4gA7 VAL 28 HA -0.15 0.44 1.16 -0.75 4.13 4.82 1x4gA7 VAL 28 HB -0.09 0.13 0.27 -0.04 2.12 2.38 1x4gA7 VAL 28 HG13 -0.28 -0.02 -0.17 -0.04 0.97 0.46 1x4gA7 VAL 28 HG23 -0.35 -0.00 -0.13 -0.04 0.95 0.42 1x4gA7 TYR 29 H 0.17 0.69 0.18 -0.55 8.29 8.78 1x4gA7 TYR 29 HA 0.09 0.18 0.82 -0.75 4.56 4.90 1x4gA7 TYR 29 HB2 0.20 -0.07 -0.04 -0.04 3.06 3.11 1x4gA7 TYR 29 HB3 0.17 -0.10 0.03 -0.04 2.98 3.03 1x4gA7 TYR 29 HD2 -0.07 -0.03 -0.08 -0.04 7.15 6.93 1x4gA7 TYR 29 HE2 -0.28 0.01 -0.09 -0.04 6.85 6.45 1x4gA7 CYS 30 H -0.23 0.45 0.27 -0.55 8.50 8.44 1x4gA7 CYS 30 HA -0.12 0.41 0.96 -0.75 4.58 5.08 1x4gA7 CYS 30 HB2 0.14 0.03 -0.06 -0.04 2.97 3.04 1x4gA7 CYS 30 HB3 0.01 -0.12 0.06 -0.04 2.97 2.87 1x4gA7 GLY 31 H -0.16 0.65 0.38 -0.55 8.43 8.75 1x4gA7 GLY 31 HA2 -0.13 0.13 1.17 -0.51 4.01 4.66 1x4gA7 GLY 31 HA3 -0.06 0.06 0.38 -0.51 4.01 3.88 1x4gA7 GLY 32 H -0.02 0.46 0.17 -0.55 8.43 8.50 1x4gA7 GLY 32 HA2 0.04 0.08 0.42 -0.51 4.01 4.04 1x4gA7 GLY 32 HA3 0.01 0.13 0.52 -0.51 4.01 4.17 1x4gA7 ILE 33 H -0.04 0.03 -0.05 -0.55 8.25 7.64 1x4gA7 ILE 33 HA -0.21 0.08 0.34 -0.75 4.18 3.64 1x4gA7 ILE 33 HB -0.08 -0.04 -0.17 -0.04 1.89 1.56 1x4gA7 ILE 33 HG12 -0.04 0.09 -0.10 -0.04 1.49 1.39 1x4gA7 ILE 33 HG13 -0.03 0.02 -0.08 -0.04 1.21 1.08 1x4gA7 ILE 33 HG23 -0.15 -0.01 -0.37 -0.04 0.93 0.36 1x4gA7 ILE 33 HD13 -0.04 -0.02 -0.12 -0.04 0.88 0.66 1x4gA7 ALA 34 H -0.37 -0.05 0.17 -0.55 8.40 7.60 1x4gA7 ALA 34 HA -0.08 0.21 0.83 -0.75 4.34 4.55 1x4gA7 ALA 34 HB3 -0.07 0.05 -0.01 -0.04 1.41 1.34 1x4gA7 SER 35 H -0.30 0.04 0.15 -0.55 8.46 7.80 1x4gA7 SER 35 HA -0.06 0.28 0.91 -0.75 4.49 4.87 1x4gA7 SER 35 HB2 -0.06 -0.00 0.09 -0.04 3.95 3.93 1x4gA7 SER 35 HB3 -0.02 0.03 0.19 -0.04 3.93 4.08 1x4gA7 GLY 36 H -0.13 0.01 -0.30 -0.55 8.43 7.47 1x4gA7 GLY 36 HA2 -0.05 0.19 0.47 -0.51 4.01 4.11 1x4gA7 GLY 36 HA3 -0.06 0.07 0.30 -0.51 4.01 3.81 1x4gA7 LEU 37 H -0.07 0.24 -0.15 -0.55 8.37 7.85 1x4gA7 LEU 37 HA -0.05 0.13 0.73 -0.75 4.35 4.40 1x4gA7 LEU 37 HB2 -0.08 0.02 -0.17 -0.04 1.64 1.37 1x4gA7 LEU 37 HB3 -0.07 0.01 -0.04 -0.04 1.64 1.50 1x4gA7 LEU 37 HG -0.07 0.05 -0.26 -0.04 1.64 1.32 1x4gA7 LEU 37 HD13 -0.10 0.03 -0.39 -0.04 0.93 0.44 1x4gA7 LEU 37 HD23 -0.05 -0.00 -0.19 -0.04 0.89 0.62 1x4gA7 THR 38 H -0.03 0.26 0.07 -0.55 8.28 8.02 1x4gA7 THR 38 HA -0.04 0.21 0.79 -0.75 4.39 4.60 1x4gA7 THR 38 HB -0.02 -0.07 -0.01 -0.04 4.32 4.17 1x4gA7 THR 38 HG23 -0.03 0.05 -0.19 -0.04 1.22 1.01 1x4gA7 ASP 39 H -0.04 0.28 0.11 -0.55 8.40 8.21 1x4gA7 ASP 39 HA -0.00 0.04 0.29 -0.75 4.63 4.20 1x4gA7 ASP 39 HB2 -0.01 0.09 0.07 -0.04 2.71 2.81 1x4gA7 ASP 39 HB3 -0.03 0.04 0.17 -0.04 2.70 2.84 1x4gA7 GLN 40 H -0.01 0.07 -0.38 -0.55 8.47 7.60 1x4gA7 GLN 40 HA 0.00 0.09 0.34 -0.75 4.36 4.03 1x4gA7 GLN 40 HB2 -0.01 0.01 0.06 -0.04 2.15 2.17 1x4gA7 GLN 40 HB3 -0.01 -0.01 -0.01 -0.04 2.02 1.95 1x4gA7 GLN 40 HG2 -0.01 0.03 -0.12 -0.04 2.40 2.26 1x4gA7 GLN 40 HG3 -0.00 0.01 0.04 -0.04 2.39 2.39 1x4gA7 GLN 40 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.88 1x4gA7 GLN 40 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.65 1x4gA7 LEU 41 H -0.01 0.30 -0.17 -0.55 8.37 7.94 1x4gA7 LEU 41 HA -0.01 0.08 0.41 -0.75 4.35 4.07 1x4gA7 LEU 41 HB2 -0.02 -0.00 0.13 -0.04 1.64 1.71 1x4gA7 LEU 41 HB3 -0.02 -0.09 0.21 -0.04 1.64 1.70 1x4gA7 LEU 41 HG -0.04 -0.02 -0.22 -0.04 1.64 1.33 1x4gA7 LEU 41 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 1x4gA7 LEU 41 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.84 1x4gA7 MET 42 H 0.01 0.26 -0.06 -0.55 8.47 8.13 1x4gA7 MET 42 HA 0.03 0.04 0.30 -0.75 4.52 4.14 1x4gA7 MET 42 HB2 0.08 0.03 -0.01 -0.04 2.15 2.21 1x4gA7 MET 42 HB3 0.24 0.04 -0.08 -0.04 2.03 2.19 1x4gA7 MET 42 HG2 0.03 -0.06 -0.07 -0.04 2.63 2.48 1x4gA7 MET 42 HG3 0.07 -0.02 -0.12 -0.04 2.56 2.45 1x4gA7 MET 42 HE3 -0.04 -0.00 -0.15 -0.04 2.10 1.87 1x4gA7 ARG 43 H 0.05 0.55 -0.47 -0.55 8.46 8.03 1x4gA7 ARG 43 HA 0.09 0.02 0.39 -0.75 4.34 4.09 1x4gA7 ARG 43 HB2 0.03 0.10 0.02 -0.04 1.90 2.00 1x4gA7 ARG 43 HB3 0.02 0.08 0.09 -0.04 1.80 1.95 1x4gA7 ARG 43 HG2 0.03 0.02 -0.09 -0.04 1.67 1.59 1x4gA7 ARG 43 HG3 0.02 -0.03 -0.03 -0.04 1.67 1.59 1x4gA7 ARG 43 HD2 0.01 0.01 -0.05 -0.04 3.22 3.14 1x4gA7 ARG 43 HD3 0.01 -0.06 -0.10 -0.04 3.22 3.03 1x4gA7 GLN 44 H 0.02 0.68 0.05 -0.55 8.47 8.68 1x4gA7 GLN 44 HA 0.02 0.04 0.50 -0.75 4.36 4.17 1x4gA7 GLN 44 HB2 -0.00 0.07 0.17 -0.04 2.15 2.35 1x4gA7 GLN 44 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 1x4gA7 GLN 44 HG2 -0.02 0.01 0.07 -0.04 2.40 2.42 1x4gA7 GLN 44 HG3 -0.01 -0.02 0.06 -0.04 2.39 2.39 1x4gA7 GLN 44 HE21 -0.03 0.02 -0.05 -0.04 6.97 6.88 1x4gA7 GLN 44 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.58 1x4gA7 THR 45 H -0.01 0.53 -0.27 -0.55 8.28 7.98 1x4gA7 THR 45 HA -0.07 0.06 0.46 -0.75 4.39 4.09 1x4gA7 THR 45 HB -0.24 0.00 0.07 -0.04 4.32 4.11 1x4gA7 THR 45 HG23 -0.58 -0.02 -0.15 -0.04 1.22 0.43 1x4gA7 PHE 46 H 0.11 0.50 -0.13 -0.55 8.34 8.27 1x4gA7 PHE 46 HA 0.50 0.08 0.62 -0.75 4.62 5.06 1x4gA7 PHE 46 HB2 0.09 0.13 -0.02 -0.04 3.15 3.31 1x4gA7 PHE 46 HB3 0.35 -0.06 -0.13 -0.04 3.06 3.17 1x4gA7 PHE 46 HD2 0.11 0.07 -0.06 -0.04 7.28 7.36 1x4gA7 PHE 46 HE2 -0.11 -0.02 -0.15 -0.04 7.38 7.06 1x4gA7 PHE 46 HZ -0.06 -0.02 -0.17 -0.04 7.32 7.03 1x4gA7 SER 47 H 0.15 0.20 -0.37 -0.55 8.46 7.89 1x4gA7 SER 47 HA 0.11 -0.08 0.32 -0.75 4.49 4.08 1x4gA7 SER 47 HB2 0.05 -0.01 0.25 -0.04 3.95 4.19 1x4gA7 SER 47 HB3 0.04 -0.06 -0.01 -0.04 3.93 3.86 1x4gA7 PRO 48 HA 0.02 0.06 0.43 -0.51 4.44 4.44 1x4gA7 PRO 48 HB2 -0.14 0.01 -0.07 -0.04 2.28 2.03 1x4gA7 PRO 48 HB3 -0.06 -0.02 0.05 -0.04 2.02 1.96 1x4gA7 PRO 48 HG2 -0.21 0.00 0.00 -0.04 2.03 1.79 1x4gA7 PRO 48 HG3 -0.11 0.04 0.04 -0.04 2.03 1.95 1x4gA7 PRO 48 HD2 0.06 0.03 -0.61 -0.04 3.68 3.12 1x4gA7 PRO 48 HD3 0.00 0.11 0.06 -0.04 3.65 3.78 1x4gA7 PHE 49 H 0.09 0.18 -0.24 -0.55 8.34 7.83 1x4gA7 PHE 49 HA 0.08 -0.03 0.27 -0.75 4.62 4.18 1x4gA7 PHE 49 HB2 0.33 0.06 0.09 -0.04 3.15 3.58 1x4gA7 PHE 49 HB3 0.25 -0.11 -0.08 -0.04 3.06 3.08 1x4gA7 PHE 49 HD2 0.03 0.10 0.01 -0.04 7.28 7.37 1x4gA7 PHE 49 HE2 -0.05 0.00 -0.03 -0.04 7.38 7.26 1x4gA7 PHE 49 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.22 1x4gA7 GLY 50 H 0.33 0.45 -0.98 -0.55 8.43 7.69 1x4gA7 GLY 50 HA2 0.21 0.03 0.31 -0.51 4.01 4.04 1x4gA7 GLY 50 HA3 0.37 -0.17 0.47 -0.51 4.01 4.17 1x4gA7 GLN 51 H 0.36 0.02 0.15 -0.55 8.47 8.45 1x4gA7 GLN 51 HA 0.07 0.30 0.98 -0.75 4.36 4.96 1x4gA7 GLN 51 HB2 0.13 -0.06 0.06 -0.04 2.15 2.24 1x4gA7 GLN 51 HB3 0.07 -0.08 -0.06 -0.04 2.02 1.91 1x4gA7 GLN 51 HG2 0.04 0.03 0.10 -0.04 2.40 2.53 1x4gA7 GLN 51 HG3 0.07 0.08 -0.02 -0.04 2.39 2.48 1x4gA7 GLN 51 HE21 0.04 0.04 -0.00 -0.04 6.97 7.01 1x4gA7 GLN 51 HE22 0.04 -0.02 -0.00 -0.04 7.69 7.67 1x4gA7 ILE 52 H -0.04 0.24 0.15 -0.55 8.25 8.05 1x4gA7 ILE 52 HA -0.43 0.26 0.99 -0.75 4.18 4.25 1x4gA7 ILE 52 HB -0.08 0.00 -0.04 -0.04 1.89 1.73 1x4gA7 ILE 52 HG12 -0.45 0.01 -0.29 -0.04 1.49 0.72 1x4gA7 ILE 52 HG13 -0.14 -0.02 -0.61 -0.04 1.21 0.40 1x4gA7 ILE 52 HG23 -0.19 -0.01 -0.18 -0.04 0.93 0.51 1x4gA7 ILE 52 HD13 0.08 0.00 -0.22 -0.04 0.88 0.70 1x4gA7 MET 53 H -0.16 0.44 0.25 -0.55 8.47 8.45 1x4gA7 MET 53 HA -0.03 0.21 0.91 -0.75 4.52 4.85 1x4gA7 MET 53 HB2 -0.02 -0.02 0.02 -0.04 2.15 2.09 1x4gA7 MET 53 HB3 -0.01 0.02 0.02 -0.04 2.03 2.02 1x4gA7 MET 53 HG2 -0.02 0.05 -0.24 -0.04 2.63 2.38 1x4gA7 MET 53 HG3 0.01 0.03 -0.14 -0.04 2.56 2.42 1x4gA7 MET 53 HE3 0.02 0.01 -0.05 -0.04 2.10 2.04 1x4gA7 GLU 54 H -0.07 0.14 0.24 -0.55 8.60 8.36 1x4gA7 GLU 54 HA -0.01 0.20 0.82 -0.75 4.29 4.55 1x4gA7 GLU 54 HB2 -0.00 0.10 -0.12 -0.04 2.09 2.03 1x4gA7 GLU 54 HB3 -0.00 -0.07 0.04 -0.04 1.99 1.92 1x4gA7 GLU 54 HG2 0.02 -0.02 -0.08 -0.04 2.34 2.22 1x4gA7 GLU 54 HG3 0.01 0.04 -0.04 -0.04 2.34 2.31 1x4gA7 ILE 55 H 0.01 0.24 0.12 -0.55 8.25 8.07 1x4gA7 ILE 55 HA 0.05 0.43 1.09 -0.75 4.18 5.00 1x4gA7 ILE 55 HB 0.01 -0.03 0.09 -0.04 1.89 1.92 1x4gA7 ILE 55 HG12 -0.02 0.11 -0.10 -0.04 1.49 1.44 1x4gA7 ILE 55 HG13 -0.03 -0.07 -0.43 -0.04 1.21 0.65 1x4gA7 ILE 55 HG23 0.04 -0.03 -0.13 -0.04 0.93 0.77 1x4gA7 ILE 55 HD13 0.03 0.00 -0.19 -0.04 0.88 0.69 1x4gA7 ARG 56 H 0.16 0.59 0.27 -0.55 8.46 8.93 1x4gA7 ARG 56 HA -0.01 0.20 1.01 -0.75 4.34 4.78 1x4gA7 ARG 56 HB2 0.34 -0.01 0.04 -0.04 1.90 2.22 1x4gA7 ARG 56 HB3 0.54 -0.01 0.07 -0.04 1.80 2.35 1x4gA7 ARG 56 HG2 0.04 0.08 0.00 -0.04 1.67 1.75 1x4gA7 ARG 56 HG3 0.21 0.01 -0.06 -0.04 1.67 1.79 1x4gA7 ARG 56 HD2 0.26 0.00 -0.06 -0.04 3.22 3.38 1x4gA7 ARG 56 HD3 -0.50 0.01 -0.13 -0.04 3.22 2.55 1x4gA7 VAL 57 H -0.11 0.21 0.10 -0.55 8.24 7.89 1x4gA7 VAL 57 HA -0.06 0.12 0.88 -0.75 4.13 4.32 1x4gA7 VAL 57 HB -0.08 0.03 -0.19 -0.04 2.12 1.84 1x4gA7 VAL 57 HG13 -0.02 -0.01 -0.25 -0.04 0.97 0.64 1x4gA7 VAL 57 HG23 -0.12 -0.02 0.06 -0.04 0.95 0.83 1x4gA7 PHE 58 H -0.12 0.68 0.38 -0.55 8.34 8.73 1x4gA7 PHE 58 HA -0.21 0.23 0.98 -0.75 4.62 4.87 1x4gA7 PHE 58 HB2 -1.30 0.24 0.28 -0.04 3.15 2.32 1x4gA7 PHE 58 HB3 -0.53 -0.20 0.22 -0.04 3.06 2.51 1x4gA7 PHE 58 HD2 -0.28 0.03 -0.09 -0.04 7.28 6.89 1x4gA7 PHE 58 HE2 0.21 0.00 -0.08 -0.04 7.38 7.48 1x4gA7 PHE 58 HZ 0.19 0.02 -0.06 -0.04 7.32 7.42 1x4gA7 PRO 59 HA -0.06 0.08 0.40 -0.51 4.44 4.35 1x4gA7 PRO 59 HB2 -0.05 0.09 0.08 -0.04 2.28 2.36 1x4gA7 PRO 59 HB3 -0.07 0.04 0.11 -0.04 2.02 2.06 1x4gA7 PRO 59 HG2 -0.07 0.04 0.02 -0.04 2.03 1.98 1x4gA7 PRO 59 HG3 -0.09 0.06 0.06 -0.04 2.03 2.02 1x4gA7 PRO 59 HD2 -0.18 0.14 0.29 -0.04 3.68 3.88 1x4gA7 PRO 59 HD3 -0.15 0.13 -0.31 -0.04 3.65 3.27 1x4gA7 GLU 60 H -0.00 -0.06 -0.62 -0.55 8.60 7.37 1x4gA7 GLU 60 HA 0.01 0.24 0.79 -0.75 4.29 4.57 1x4gA7 GLU 60 HB2 0.08 0.02 -0.05 -0.04 2.09 2.09 1x4gA7 GLU 60 HB3 0.03 0.05 0.08 -0.04 1.99 2.10 1x4gA7 GLU 60 HG2 -0.02 -0.07 -0.11 -0.04 2.34 2.10 1x4gA7 GLU 60 HG3 0.03 -0.02 0.03 -0.04 2.34 2.34 1x4gA7 LYS 61 H 0.01 0.00 -0.03 -0.55 8.42 7.86 1x4gA7 LYS 61 HA 0.07 0.23 0.86 -0.75 4.32 4.73 1x4gA7 LYS 61 HB2 -0.05 -0.06 0.10 -0.04 1.87 1.83 1x4gA7 LYS 61 HB3 0.24 0.04 0.04 -0.04 1.79 2.07 1x4gA7 LYS 61 HG2 0.12 -0.14 -0.10 -0.04 1.46 1.30 1x4gA7 LYS 61 HG3 0.12 0.01 -0.02 -0.04 1.46 1.53 1x4gA7 LYS 61 HD2 0.09 0.08 -0.01 -0.04 1.69 1.82 1x4gA7 LYS 61 HD3 0.09 -0.00 -0.12 -0.04 1.68 1.61 1x4gA7 LYS 61 HE2 0.09 -0.02 -0.03 -0.04 2.99 2.99 1x4gA7 LYS 61 HE3 0.12 -0.00 -0.02 -0.04 2.99 3.05 1x4gA7 GLY 62 H -0.04 0.41 0.27 -0.55 8.43 8.52 1x4gA7 GLY 62 HA2 -0.03 0.12 0.37 -0.51 4.01 3.97 1x4gA7 GLY 62 HA3 0.03 0.18 0.80 -0.51 4.01 4.51 1x4gA7 TYR 63 H -0.19 0.17 0.27 -0.55 8.29 7.98 1x4gA7 TYR 63 HA -0.22 0.17 0.99 -0.75 4.56 4.75 1x4gA7 TYR 63 HB2 -0.63 0.02 0.04 -0.04 3.06 2.45 1x4gA7 TYR 63 HB3 -0.08 0.06 -0.26 -0.04 2.98 2.66 1x4gA7 TYR 63 HD2 -0.39 0.08 -0.25 -0.04 7.15 6.54 1x4gA7 TYR 63 HE2 -0.61 0.00 -0.12 -0.04 6.85 6.09 1x4gA7 SER 64 H -0.24 0.60 0.37 -0.55 8.46 8.64 1x4gA7 SER 64 HA -0.02 0.23 1.02 -0.75 4.49 4.97 1x4gA7 SER 64 HB2 -0.04 -0.12 -0.04 -0.04 3.95 3.71 1x4gA7 SER 64 HB3 -0.03 0.07 0.04 -0.04 3.93 3.97 1x4gA7 PHE 65 H 0.19 0.51 0.35 -0.55 8.34 8.84 1x4gA7 PHE 65 HA 0.10 0.22 1.09 -0.75 4.62 5.27 1x4gA7 PHE 65 HB2 0.21 -0.03 0.17 -0.04 3.15 3.46 1x4gA7 PHE 65 HB3 0.12 0.01 -0.04 -0.04 3.06 3.11 1x4gA7 PHE 65 HD2 0.30 -0.02 -0.04 -0.04 7.28 7.49 1x4gA7 PHE 65 HE2 0.15 -0.03 -0.09 -0.04 7.38 7.37 1x4gA7 PHE 65 HZ -0.03 0.04 -0.10 -0.04 7.32 7.19 1x4gA7 VAL 66 H 0.20 0.40 0.23 -0.55 8.24 8.52 1x4gA7 VAL 66 HA -0.05 0.27 1.01 -0.75 4.13 4.60 1x4gA7 VAL 66 HB -0.39 0.03 0.16 -0.04 2.12 1.88 1x4gA7 VAL 66 HG13 -0.69 0.00 -0.17 -0.04 0.97 0.07 1x4gA7 VAL 66 HG23 0.01 -0.05 -0.37 -0.04 0.95 0.49 1x4gA7 ARG 67 H -0.06 0.41 0.27 -0.55 8.46 8.53 1x4gA7 ARG 67 HA 0.12 0.15 0.96 -0.75 4.34 4.81 1x4gA7 ARG 67 HB2 -0.01 -0.10 0.21 -0.04 1.90 1.96 1x4gA7 ARG 67 HB3 0.04 0.11 0.04 -0.04 1.80 1.95 1x4gA7 ARG 67 HG2 0.03 0.05 0.01 -0.04 1.67 1.71 1x4gA7 ARG 67 HG3 0.08 0.03 0.08 -0.04 1.67 1.81 1x4gA7 ARG 67 HD2 -0.03 -0.04 -0.10 -0.04 3.22 3.01 1x4gA7 ARG 67 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.14 1x4gA7 PHE 68 H 0.30 0.41 0.20 -0.55 8.34 8.70 1x4gA7 PHE 68 HA 0.03 0.30 0.99 -0.75 4.62 5.18 1x4gA7 PHE 68 HB2 0.06 0.02 -0.02 -0.04 3.15 3.17 1x4gA7 PHE 68 HB3 0.07 -0.15 0.04 -0.04 3.06 2.98 1x4gA7 PHE 68 HD2 -0.04 -0.06 -0.07 -0.04 7.28 7.08 1x4gA7 PHE 68 HE2 -0.28 0.04 -0.24 -0.04 7.38 6.85 1x4gA7 PHE 68 HZ -0.20 -0.00 -0.19 -0.04 7.32 6.88 1x4gA7 SER 69 H 0.16 0.25 0.09 -0.55 8.46 8.41 1x4gA7 SER 69 HA 0.10 0.19 0.57 -0.75 4.49 4.60 1x4gA7 SER 69 HB2 0.06 -0.00 0.02 -0.04 3.95 3.99 1x4gA7 SER 69 HB3 0.09 0.01 0.02 -0.04 3.93 4.01 1x4gA7 THR 70 H 0.26 0.02 -0.57 -0.55 8.28 7.44 1x4gA7 THR 70 HA 0.15 0.22 0.72 -0.75 4.39 4.73 1x4gA7 THR 70 HB 0.15 -0.09 0.08 -0.04 4.32 4.42 1x4gA7 THR 70 HG23 0.11 0.04 -0.09 -0.04 1.22 1.24 1x4gA7 HIS 71 H 0.22 0.33 0.04 -0.55 8.41 8.46 1x4gA7 HIS 71 HA 0.23 0.04 0.26 -0.75 4.63 4.41 1x4gA7 HIS 71 HB2 0.01 0.21 0.13 -0.04 3.26 3.57 1x4gA7 HIS 71 HB3 0.02 -0.03 0.00 -0.04 3.20 3.15 1x4gA7 HIS 71 HD2 -0.18 -0.05 -0.14 -0.04 6.97 6.55 1x4gA7 HIS 71 HE1 -0.55 -0.05 -0.15 -0.04 7.75 6.96 1x4gA7 GLU 72 H 0.19 -0.01 -0.62 -0.55 8.60 7.61 1x4gA7 GLU 72 HA 0.18 0.10 0.36 -0.75 4.29 4.18 1x4gA7 GLU 72 HB2 0.18 -0.08 0.09 -0.04 2.09 2.24 1x4gA7 GLU 72 HB3 0.25 0.06 -0.01 -0.04 1.99 2.25 1x4gA7 GLU 72 HG2 0.29 0.04 0.02 -0.04 2.34 2.64 1x4gA7 GLU 72 HG3 0.20 -0.01 0.01 -0.04 2.34 2.49 1x4gA7 SER 73 H 0.15 0.11 0.02 -0.55 8.46 8.19 1x4gA7 SER 73 HA 0.21 0.12 0.43 -0.75 4.49 4.49 1x4gA7 SER 73 HB2 0.16 -0.03 0.22 -0.04 3.95 4.26 1x4gA7 SER 73 HB3 0.07 0.07 -0.00 -0.04 3.93 4.03 1x4gA7 ALA 74 H -0.33 0.26 -0.16 -0.55 8.40 7.62 1x4gA7 ALA 74 HA -1.55 0.00 0.22 -0.75 4.34 2.25 1x4gA7 ALA 74 HB3 -0.29 0.02 -0.12 -0.04 1.41 0.98 1x4gA7 ALA 75 H -0.19 0.42 -0.58 -0.55 8.40 7.51 1x4gA7 ALA 75 HA -0.34 -0.01 0.41 -0.75 4.34 3.64 1x4gA7 ALA 75 HB3 -0.23 0.04 0.03 -0.04 1.41 1.21 1x4gA7 HIS 76 H -0.04 0.59 0.11 -0.55 8.41 8.52 1x4gA7 HIS 76 HA 0.16 -0.02 0.47 -0.75 4.63 4.48 1x4gA7 HIS 76 HB2 0.06 0.15 0.27 -0.04 3.26 3.70 1x4gA7 HIS 76 HB3 0.14 -0.03 0.04 -0.04 3.20 3.31 1x4gA7 HIS 76 HD2 0.08 -0.06 -0.17 -0.04 6.97 6.78 1x4gA7 HIS 76 HE1 -0.80 -0.04 -0.01 -0.04 7.75 6.86 1x4gA7 ALA 77 H -0.22 0.65 -0.07 -0.55 8.40 8.21 1x4gA7 ALA 77 HA -1.74 0.03 0.40 -0.75 4.34 2.27 1x4gA7 ALA 77 HB3 -0.41 0.01 -0.06 -0.04 1.41 0.92 1x4gA7 ILE 78 H -0.38 0.42 -0.44 -0.55 8.25 7.30 1x4gA7 ILE 78 HA -0.27 -0.04 0.40 -0.75 4.18 3.52 1x4gA7 ILE 78 HB -0.44 0.10 0.21 -0.04 1.89 1.72 1x4gA7 ILE 78 HG12 -0.52 -0.12 -0.18 -0.04 1.49 0.62 1x4gA7 ILE 78 HG13 -0.61 0.08 0.02 -0.04 1.21 0.66 1x4gA7 ILE 78 HG23 -0.31 -0.03 -0.15 -0.04 0.93 0.40 1x4gA7 ILE 78 HD13 -1.64 -0.03 -0.19 -0.04 0.88 -1.03 1x4gA7 VAL 79 H -0.13 0.65 0.05 -0.55 8.24 8.27 1x4gA7 VAL 79 HA -0.03 -0.07 0.40 -0.75 4.13 3.69 1x4gA7 VAL 79 HB 0.08 0.09 0.12 -0.04 2.12 2.37 1x4gA7 VAL 79 HG13 0.06 -0.03 -0.07 -0.04 0.97 0.89 1x4gA7 VAL 79 HG23 0.13 0.03 0.15 -0.04 0.95 1.22 1x4gA7 SER 80 H -0.08 0.24 -0.69 -0.55 8.46 7.38 1x4gA7 SER 80 HA 0.05 0.12 0.63 -0.75 4.49 4.55 1x4gA7 SER 80 HB2 0.07 0.12 0.15 -0.04 3.95 4.25 1x4gA7 SER 80 HB3 0.32 -0.04 -0.03 -0.04 3.93 4.13 1x4gA7 VAL 81 H -0.24 0.55 0.14 -0.55 8.24 8.14 1x4gA7 VAL 81 HA -0.03 -0.08 0.31 -0.75 4.13 3.58 1x4gA7 VAL 81 HB -0.13 0.13 0.08 -0.04 2.12 2.16 1x4gA7 VAL 81 HG13 -0.06 -0.06 -0.14 -0.04 0.97 0.67 1x4gA7 VAL 81 HG23 -0.33 -0.04 0.03 -0.04 0.95 0.57 1x4gA7 ASN 82 H -0.10 0.53 -0.76 -0.55 8.53 7.65 1x4gA7 ASN 82 HA -0.14 -0.24 0.59 -0.75 4.76 4.22 1x4gA7 ASN 82 HB2 -0.14 0.02 0.15 -0.04 2.88 2.86 1x4gA7 ASN 82 HB3 -0.06 0.08 0.17 -0.04 2.79 2.94 1x4gA7 ASN 82 HD21 -0.02 0.01 0.03 -0.04 7.03 7.00 1x4gA7 ASN 82 HD22 0.06 -0.07 0.02 -0.04 7.74 7.71 1x4gA7 GLY 83 H -0.05 0.41 0.51 -0.55 8.43 8.75 1x4gA7 GLY 83 HA2 -0.01 -0.04 0.38 -0.51 4.01 3.83 1x4gA7 GLY 83 HA3 -0.00 0.15 0.98 -0.51 4.01 4.63 1x4gA7 THR 84 H -0.02 0.35 0.21 -0.55 8.28 8.27 1x4gA7 THR 84 HA 0.00 0.15 0.72 -0.75 4.39 4.51 1x4gA7 THR 84 HB 0.00 -0.08 0.00 -0.04 4.32 4.20 1x4gA7 THR 84 HG23 0.03 0.08 -0.18 -0.04 1.22 1.11 1x4gA7 THR 85 H -0.00 0.19 0.09 -0.55 8.28 8.01 1x4gA7 THR 85 HA 0.01 0.25 0.77 -0.75 4.39 4.66 1x4gA7 THR 85 HB -0.01 -0.02 0.10 -0.04 4.32 4.35 1x4gA7 THR 85 HG23 -0.02 -0.06 -0.44 -0.04 1.22 0.66 1x4gA7 ILE 86 H 0.02 0.65 0.12 -0.55 8.25 8.50 1x4gA7 ILE 86 HA 0.00 0.12 0.81 -0.75 4.18 4.37 1x4gA7 ILE 86 HB 0.01 0.04 0.09 -0.04 1.89 1.99 1x4gA7 ILE 86 HG12 -0.03 0.04 -0.09 -0.04 1.49 1.37 1x4gA7 ILE 86 HG13 -0.02 -0.01 -0.20 -0.04 1.21 0.94 1x4gA7 ILE 86 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1x4gA7 ILE 86 HD13 -0.07 -0.00 -0.09 -0.04 0.88 0.67 1x4gA7 GLU 87 H 0.02 0.24 0.15 -0.55 8.60 8.46 1x4gA7 GLU 87 HA 0.03 0.06 0.31 -0.75 4.29 3.93 1x4gA7 GLU 87 HB2 0.20 0.15 0.02 -0.04 2.09 2.43 1x4gA7 GLU 87 HB3 0.11 0.03 0.16 -0.04 1.99 2.24 1x4gA7 GLU 87 HG2 0.02 -0.09 -0.15 -0.04 2.34 2.08 1x4gA7 GLU 87 HG3 0.03 0.03 -0.11 -0.04 2.34 2.24 1x4gA7 GLY 88 H -0.01 0.11 -0.46 -0.55 8.43 7.53 1x4gA7 GLY 88 HA2 -0.08 0.02 0.15 -0.51 4.01 3.58 1x4gA7 GLY 88 HA3 -0.17 0.12 0.43 -0.51 4.01 3.87 1x4gA7 HIS 89 H 0.05 0.21 -0.73 -0.55 8.41 7.39 1x4gA7 HIS 89 HA -0.00 0.17 0.88 -0.75 4.63 4.92 1x4gA7 HIS 89 HB2 -0.01 0.08 -0.02 -0.04 3.26 3.27 1x4gA7 HIS 89 HB3 -0.00 0.12 -0.22 -0.04 3.20 3.06 1x4gA7 HIS 89 HD2 0.00 0.07 -0.01 -0.04 6.97 6.99 1x4gA7 HIS 89 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 1x4gA7 VAL 90 H 0.04 0.17 0.06 -0.55 8.24 7.96 1x4gA7 VAL 90 HA 0.02 0.14 0.54 -0.75 4.13 4.07 1x4gA7 VAL 90 HB 0.01 -0.03 0.06 -0.04 2.12 2.12 1x4gA7 VAL 90 HG13 0.04 -0.01 0.09 -0.04 0.97 1.04 1x4gA7 VAL 90 HG23 0.01 0.03 -0.12 -0.04 0.95 0.84 1x4gA7 VAL 91 H -0.00 0.65 0.46 -0.55 8.24 8.80 1x4gA7 VAL 91 HA -0.01 0.24 0.90 -0.75 4.13 4.51 1x4gA7 VAL 91 HB -0.04 -0.09 -0.05 -0.04 2.12 1.89 1x4gA7 VAL 91 HG13 -0.01 -0.04 -0.15 -0.04 0.97 0.73 1x4gA7 VAL 91 HG23 -0.04 0.07 0.01 -0.04 0.95 0.94 1x4gA7 LYS 92 H -0.06 0.41 0.35 -0.55 8.42 8.57 1x4gA7 LYS 92 HA -0.21 0.12 1.04 -0.75 4.32 4.53 1x4gA7 LYS 92 HB2 -0.44 -0.01 0.02 -0.04 1.87 1.39 1x4gA7 LYS 92 HB3 0.00 0.06 -0.04 -0.04 1.79 1.77 1x4gA7 LYS 92 HG2 0.05 -0.25 0.43 -0.04 1.46 1.65 1x4gA7 LYS 92 HG3 0.34 -0.04 -0.02 -0.04 1.46 1.70 1x4gA7 LYS 92 HD2 0.13 0.12 -0.03 -0.04 1.69 1.87 1x4gA7 LYS 92 HD3 0.27 -0.11 -0.02 -0.04 1.68 1.77 1x4gA7 LYS 92 HE2 0.43 -0.05 -0.05 -0.04 2.99 3.27 1x4gA7 LYS 92 HE3 0.42 0.01 -0.04 -0.04 2.99 3.33 1x4gA7 CYS 93 H -0.36 0.18 0.10 -0.55 8.50 7.88 1x4gA7 CYS 93 HA -0.17 0.35 0.95 -0.75 4.58 4.96 1x4gA7 CYS 93 HB2 -0.16 -0.01 -0.18 -0.04 2.97 2.58 1x4gA7 CYS 93 HB3 -0.24 -0.02 0.04 -0.04 2.97 2.72 1x4gA7 TYR 94 H 0.02 0.45 0.31 -0.55 8.29 8.52 1x4gA7 TYR 94 HA -0.12 0.25 0.89 -0.75 4.56 4.82 1x4gA7 TYR 94 HB2 0.05 -0.03 -0.03 -0.04 3.06 3.00 1x4gA7 TYR 94 HB3 0.01 -0.07 0.10 -0.04 2.98 2.98 1x4gA7 TYR 94 HD2 -0.03 0.01 -0.05 -0.04 7.15 7.05 1x4gA7 TYR 94 HE2 0.04 0.02 -0.07 -0.04 6.85 6.80 1x4gA7 TRP 95 H 0.30 0.18 0.08 -0.55 7.97 7.99 1x4gA7 TRP 95 HA 0.08 0.47 0.87 -0.75 4.62 5.28 1x4gA7 TRP 95 HB2 0.04 -0.03 0.17 -0.04 3.23 3.37 1x4gA7 TRP 95 HB3 0.05 0.04 0.06 -0.04 3.23 3.34 1x4gA7 TRP 95 HD1 0.01 -0.04 0.04 -0.04 7.22 7.20 1x4gA7 TRP 95 HE1 -0.09 0.11 0.21 -0.04 10.20 10.40 1x4gA7 TRP 95 HE3 0.04 -0.05 0.19 -0.04 7.59 7.73 1x4gA7 TRP 95 HZ2 -0.51 0.03 -0.08 -0.04 7.44 6.84 1x4gA7 TRP 95 HZ3 -0.08 -0.23 0.00 -0.04 7.13 6.78 1x4gA7 TRP 95 HH2 -0.87 0.05 -0.02 -0.04 7.19 6.30 1x4gA7 GLY 96 H 0.30 0.22 -0.33 -0.55 8.43 8.07 1x4gA7 GLY 96 HA2 0.35 -0.02 0.17 -0.51 4.01 4.00 1x4gA7 GLY 96 HA3 0.34 -0.05 0.14 -0.51 4.01 3.93 1x4gA7 LYS 97 H 0.13 0.10 0.05 -0.55 8.42 8.13 1x4gA7 LYS 97 HA 0.04 0.03 0.53 -0.75 4.32 4.17 1x4gA7 LYS 97 HB2 0.12 0.25 -0.18 -0.04 1.87 2.02 1x4gA7 LYS 97 HB3 0.03 -0.05 0.21 -0.04 1.79 1.94 1x4gA7 LYS 97 HG2 0.01 -0.08 0.04 -0.04 1.46 1.40 1x4gA7 LYS 97 HG3 0.05 0.11 0.01 -0.04 1.46 1.59 1x4gA7 LYS 97 HD2 -0.05 -0.03 0.05 -0.04 1.69 1.62 1x4gA7 LYS 97 HD3 -0.02 0.03 0.04 -0.04 1.68 1.70 1x4gA7 LYS 97 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.91 1x4gA7 LYS 97 HE3 -0.04 -0.03 0.04 -0.04 2.99 2.91 1x4gA7 GLU 98 H 0.02 0.17 -0.16 -0.55 8.60 8.08 1x4gA7 GLU 98 HA -0.02 0.15 0.72 -0.75 4.29 4.39 1x4gA7 GLU 98 HB2 0.01 -0.07 -0.01 -0.04 2.09 1.98 1x4gA7 GLU 98 HB3 -0.03 0.05 0.03 -0.04 1.99 2.00 1x4gA7 GLU 98 HG2 -0.04 0.28 -0.25 -0.04 2.34 2.28 1x4gA7 GLU 98 HG3 -0.10 -0.05 -0.13 -0.04 2.34 2.02 1x4gA7 SER 99 H -0.01 0.14 -0.02 -0.55 8.46 8.02 1x4gA7 SER 99 HA -0.01 0.05 0.31 -0.75 4.49 4.08 1x4gA7 SER 99 HB2 -0.01 0.02 0.05 -0.04 3.95 3.97 1x4gA7 SER 99 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89 1x4gA7 PRO 100 HA -0.04 0.04 0.37 -0.51 4.44 4.30 1x4gA7 PRO 100 HB2 -0.04 0.09 -0.14 -0.04 2.28 2.15 1x4gA7 PRO 100 HB3 -0.06 -0.01 -0.04 -0.04 2.02 1.87 1x4gA7 PRO 100 HG2 -0.02 0.05 0.02 -0.04 2.03 2.04 1x4gA7 PRO 100 HG3 -0.02 0.04 -0.02 -0.04 2.03 1.99 1x4gA7 PRO 100 HD2 -0.02 0.09 0.10 -0.04 3.68 3.81 1x4gA7 PRO 100 HD3 -0.02 -0.00 -0.11 -0.04 3.65 3.48 1x4gA7 ASP 101 H -0.01 0.11 0.14 -0.55 8.40 8.09 1x4gA7 ASP 101 HA 0.00 0.03 0.32 -0.75 4.63 4.23 1x4gA7 ASP 101 HB2 0.01 -0.05 0.13 -0.04 2.71 2.76 1x4gA7 ASP 101 HB3 0.02 0.03 -0.03 -0.04 2.70 2.68 1x4gA7 MET 102 H -0.00 0.10 0.19 -0.55 8.47 8.21 1x4gA7 MET 102 HA -0.00 0.05 0.70 -0.75 4.52 4.51 1x4gA7 MET 102 HB2 -0.00 -0.05 0.14 -0.04 2.15 2.20 1x4gA7 MET 102 HB3 -0.00 0.04 -0.01 -0.04 2.03 2.02 1x4gA7 MET 102 HG2 -0.01 -0.02 -0.01 -0.04 2.63 2.55 1x4gA7 MET 102 HG3 -0.01 0.17 0.05 -0.04 2.56 2.73 1x4gA7 MET 102 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 1x4gA7 THR 103 H -0.00 0.12 0.16 -0.55 8.28 8.01 1x4gA7 THR 103 HA 0.01 0.07 0.48 -0.75 4.39 4.20 1x4gA7 THR 103 HB 0.00 -0.03 0.08 -0.04 4.32 4.33 1x4gA7 THR 103 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.13 1x4gA7 SER 104 H 0.00 0.26 0.24 -0.55 8.46 8.41 1x4gA7 SER 104 HA 0.00 0.04 0.53 -0.75 4.49 4.31 1x4gA7 SER 104 HB2 0.00 -0.10 0.09 -0.04 3.95 3.90 1x4gA7 SER 104 HB3 0.00 0.09 -0.35 -0.04 3.93 3.63 1x4gA7 GLY 105 H 0.00 0.07 0.08 -0.55 8.43 8.04 1x4gA7 GLY 105 HA2 0.00 0.07 0.41 -0.51 4.01 3.99 1x4gA7 GLY 105 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 1x4gA7 PRO 106 HA 0.00 0.08 0.46 -0.51 4.44 4.47 1x4gA7 PRO 106 HB2 0.00 0.00 0.05 -0.04 2.28 2.30 1x4gA7 PRO 106 HB3 0.00 0.03 0.11 -0.04 2.02 2.13 1x4gA7 PRO 106 HG2 0.00 0.02 0.16 -0.04 2.03 2.17 1x4gA7 PRO 106 HG3 0.00 0.04 0.11 -0.04 2.03 2.14 1x4gA7 PRO 106 HD2 0.00 0.06 0.20 -0.04 3.68 3.91 1x4gA7 PRO 106 HD3 0.00 0.13 0.19 -0.04 3.65 3.93 1x4gA7 SER 107 H 0.00 0.32 0.23 -0.55 8.46 8.47 1x4gA7 SER 107 HA 0.00 0.02 0.64 -0.75 4.49 4.40 1x4gA7 SER 107 HB2 0.00 0.08 -0.12 -0.04 3.95 3.87 1x4gA7 SER 107 HB3 0.00 -0.01 -0.09 -0.04 3.93 3.79 1x4gA7 SER 108 H 0.00 0.07 0.02 -0.55 8.46 8.00 1x4gA7 SER 108 HA 0.00 0.13 0.50 -0.75 4.49 4.37 1x4gA7 SER 108 HB2 0.00 -0.10 -0.13 -0.04 3.95 3.69 1x4gA7 SER 108 HB3 0.00 0.04 -0.04 -0.04 3.93 3.89 1x4gA7 GLY 109 H 0.00 0.12 0.04 -0.55 8.43 8.05 1x4gA7 GLY 109 HA2 0.00 0.10 0.19 -0.51 4.01 3.79 1x4gA7 GLY 109 HA3 0.00 0.17 0.31 -0.51 4.01 3.98