============================================================================= 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 -13.873 6.283 9.413 -99.200 -91.000 TYR 29 0.840 5.368 2.283 5.314 -99.200 -91.000 PHE 46 1.000 -3.245 3.800 -1.256 -99.200 -91.000 PHE 49 1.000 -9.130 1.793 -0.738 -99.200 -91.000 PHE 58 1.000 11.546 6.053 -1.456 -99.200 -91.000 TYR 63 0.840 9.422 3.566 1.799 -99.200 -91.000 PHE 65 1.000 6.069 8.102 3.138 -99.200 -91.000 PHE 68 1.000 -5.567 8.866 0.284 -99.200 -91.000 HIS 71 0.900 -6.833 11.313 10.098 -99.200 -91.000 HIS 76 0.900 -13.602 6.035 4.829 -99.200 -91.000 HIS 89 0.900 4.678 -9.555 -4.409 -99.200 -91.000 TYR 94 0.840 1.997 -0.118 9.066 -99.200 -91.000 TRP 95 1.040 -3.089 7.067 10.509 -99.200 -91.000 TRP6 95 1.020 -4.085 8.464 8.889 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4gA1 GLY 1 HA2 -0.00 -0.08 0.20 -0.51 4.01 3.62 1x4gA1 GLY 1 HA3 -0.00 -0.02 0.14 -0.51 4.01 3.63 1x4gA1 SER 2 H -0.00 0.08 0.12 -0.55 8.46 8.11 1x4gA1 SER 2 HA -0.00 0.23 0.92 -0.75 4.49 4.89 1x4gA1 SER 2 HB2 -0.00 -0.04 0.06 -0.04 3.95 3.93 1x4gA1 SER 2 HB3 -0.00 0.02 0.05 -0.04 3.93 3.96 1x4gA1 SER 3 H 0.00 0.26 0.21 -0.55 8.46 8.39 1x4gA1 SER 3 HA 0.00 0.12 0.62 -0.75 4.49 4.48 1x4gA1 SER 3 HB2 0.00 0.10 -0.30 -0.04 3.95 3.71 1x4gA1 SER 3 HB3 0.00 0.00 -0.06 -0.04 3.93 3.84 1x4gA1 GLY 4 H 0.00 0.14 -0.00 -0.55 8.43 8.02 1x4gA1 GLY 4 HA2 0.00 0.05 0.37 -0.51 4.01 3.92 1x4gA1 GLY 4 HA3 0.00 0.11 0.46 -0.51 4.01 4.07 1x4gA1 SER 5 H 0.00 0.23 0.12 -0.55 8.46 8.26 1x4gA1 SER 5 HA 0.00 0.16 0.96 -0.75 4.49 4.85 1x4gA1 SER 5 HB2 0.00 -0.04 -0.06 -0.04 3.95 3.81 1x4gA1 SER 5 HB3 0.00 0.03 0.11 -0.04 3.93 4.04 1x4gA1 SER 6 H 0.00 0.15 0.08 -0.55 8.46 8.15 1x4gA1 SER 6 HA 0.00 0.12 0.45 -0.75 4.49 4.31 1x4gA1 SER 6 HB2 0.00 0.05 -0.32 -0.04 3.95 3.64 1x4gA1 SER 6 HB3 0.00 0.00 0.05 -0.04 3.93 3.95 1x4gA1 GLY 7 H 0.01 0.14 0.17 -0.55 8.43 8.19 1x4gA1 GLY 7 HA2 0.01 0.25 0.91 -0.51 4.01 4.67 1x4gA1 GLY 7 HA3 0.01 0.02 0.27 -0.51 4.01 3.80 1x4gA1 ASN 8 H 0.01 0.30 0.07 -0.55 8.53 8.36 1x4gA1 ASN 8 HA 0.01 0.01 0.56 -0.75 4.76 4.58 1x4gA1 ASN 8 HB2 0.01 -0.03 -0.27 -0.04 2.88 2.54 1x4gA1 ASN 8 HB3 0.01 0.03 -0.05 -0.04 2.79 2.74 1x4gA1 ASN 8 HD21 0.01 -0.04 -0.15 -0.04 7.03 6.81 1x4gA1 ASN 8 HD22 0.01 -0.03 0.00 -0.04 7.74 7.67 1x4gA1 THR 9 H 0.01 0.09 0.08 -0.55 8.28 7.92 1x4gA1 THR 9 HA 0.02 -0.02 0.43 -0.75 4.39 4.07 1x4gA1 THR 9 HB 0.01 0.23 0.18 -0.04 4.32 4.70 1x4gA1 THR 9 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.18 1x4gA1 LYS 10 H 0.02 0.10 0.13 -0.55 8.42 8.12 1x4gA1 LYS 10 HA 0.02 0.23 0.79 -0.75 4.32 4.60 1x4gA1 LYS 10 HB2 0.02 -0.05 -0.05 -0.04 1.87 1.74 1x4gA1 LYS 10 HB3 0.02 -0.05 0.15 -0.04 1.79 1.87 1x4gA1 LYS 10 HG2 0.01 0.19 -0.75 -0.04 1.46 0.88 1x4gA1 LYS 10 HG3 0.01 -0.07 -0.18 -0.04 1.46 1.18 1x4gA1 LYS 10 HD2 0.02 -0.03 0.08 -0.04 1.69 1.72 1x4gA1 LYS 10 HD3 0.01 0.10 0.05 -0.04 1.68 1.80 1x4gA1 LYS 10 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1x4gA1 LYS 10 HE3 0.01 -0.08 -0.03 -0.04 2.99 2.85 1x4gA1 GLN 11 H 0.02 0.09 0.15 -0.55 8.47 8.19 1x4gA1 GLN 11 HA 0.03 0.13 0.39 -0.75 4.36 4.15 1x4gA1 GLN 11 HB2 0.03 0.10 0.27 -0.04 2.15 2.50 1x4gA1 GLN 11 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 1x4gA1 GLN 11 HG2 0.03 -0.16 -0.50 -0.04 2.40 1.72 1x4gA1 GLN 11 HG3 0.03 0.09 -0.21 -0.04 2.39 2.26 1x4gA1 GLN 11 HE21 0.05 0.04 -0.30 -0.04 6.97 6.71 1x4gA1 GLN 11 HE22 0.06 -0.07 -0.04 -0.04 7.69 7.59 1x4gA1 LEU 12 H 0.03 0.29 0.23 -0.55 8.37 8.38 1x4gA1 LEU 12 HA 0.04 0.16 0.99 -0.75 4.35 4.78 1x4gA1 LEU 12 HB2 0.02 0.03 0.12 -0.04 1.64 1.77 1x4gA1 LEU 12 HB3 0.05 -0.03 -0.01 -0.04 1.64 1.61 1x4gA1 LEU 12 HG 0.05 -0.03 -0.32 -0.04 1.64 1.29 1x4gA1 LEU 12 HD13 0.06 0.01 -0.02 -0.04 0.93 0.93 1x4gA1 LEU 12 HD23 0.05 0.01 -0.03 -0.04 0.89 0.88 1x4gA1 ARG 13 H 0.04 0.18 0.15 -0.55 8.46 8.28 1x4gA1 ARG 13 HA 0.08 0.12 0.49 -0.75 4.34 4.27 1x4gA1 ARG 13 HB2 0.04 0.08 0.19 -0.04 1.90 2.17 1x4gA1 ARG 13 HB3 0.06 -0.19 0.03 -0.04 1.80 1.66 1x4gA1 ARG 13 HG2 0.05 0.10 0.05 -0.04 1.67 1.83 1x4gA1 ARG 13 HG3 0.05 0.05 0.05 -0.04 1.67 1.78 1x4gA1 ARG 13 HD2 0.06 0.04 0.05 -0.04 3.22 3.33 1x4gA1 ARG 13 HD3 0.10 -0.19 0.13 -0.04 3.22 3.22 1x4gA1 PHE 14 H 0.20 0.22 0.23 -0.55 8.34 8.43 1x4gA1 PHE 14 HA -0.03 0.14 0.39 -0.75 4.62 4.37 1x4gA1 PHE 14 HB2 -0.03 0.10 0.14 -0.04 3.15 3.31 1x4gA1 PHE 14 HB3 0.00 -0.04 0.14 -0.04 3.06 3.12 1x4gA1 PHE 14 HD2 -0.18 0.02 -0.14 -0.04 7.28 6.94 1x4gA1 PHE 14 HE2 -0.48 0.02 -0.03 -0.04 7.38 6.84 1x4gA1 PHE 14 HZ -0.03 -0.04 -0.01 -0.04 7.32 7.21 1x4gA1 GLU 15 H 0.14 0.05 -0.24 -0.55 8.60 8.01 1x4gA1 GLU 15 HA -0.10 0.15 0.39 -0.75 4.29 3.97 1x4gA1 GLU 15 HB2 0.06 -0.05 0.00 -0.04 2.09 2.06 1x4gA1 GLU 15 HB3 0.03 0.08 -0.02 -0.04 1.99 2.04 1x4gA1 GLU 15 HG2 0.11 0.06 0.01 -0.04 2.34 2.48 1x4gA1 GLU 15 HG3 0.24 -0.08 -0.00 -0.04 2.34 2.46 1x4gA1 ASP 16 H 0.01 0.08 -0.45 -0.55 8.40 7.50 1x4gA1 ASP 16 HA 0.00 0.14 0.48 -0.75 4.63 4.50 1x4gA1 ASP 16 HB2 0.03 -0.11 0.14 -0.04 2.71 2.73 1x4gA1 ASP 16 HB3 0.04 0.04 -0.05 -0.04 2.70 2.69 1x4gA1 VAL 17 H 0.00 0.58 -0.05 -0.55 8.24 8.22 1x4gA1 VAL 17 HA 0.29 0.04 0.47 -0.75 4.13 4.17 1x4gA1 VAL 17 HB -0.04 0.03 0.09 -0.04 2.12 2.16 1x4gA1 VAL 17 HG13 0.14 0.00 -0.02 -0.04 0.97 1.05 1x4gA1 VAL 17 HG23 0.04 0.06 -0.10 -0.04 0.95 0.90 1x4gA1 VAL 18 H -0.22 0.51 -0.22 -0.55 8.24 7.77 1x4gA1 VAL 18 HA 0.12 0.07 0.44 -0.75 4.13 4.01 1x4gA1 VAL 18 HB -0.83 -0.02 0.11 -0.04 2.12 1.34 1x4gA1 VAL 18 HG13 -0.39 -0.00 0.04 -0.04 0.97 0.57 1x4gA1 VAL 18 HG23 0.00 -0.03 -0.00 -0.04 0.95 0.88 1x4gA1 ASN 19 H 0.05 0.45 -0.50 -0.55 8.53 7.99 1x4gA1 ASN 19 HA -0.18 0.02 0.30 -0.75 4.76 4.15 1x4gA1 ASN 19 HB2 -0.08 -0.09 0.08 -0.04 2.88 2.74 1x4gA1 ASN 19 HB3 -0.07 0.17 -0.50 -0.04 2.79 2.36 1x4gA1 ASN 19 HD21 -0.03 0.23 0.06 -0.04 7.03 7.25 1x4gA1 ASN 19 HD22 -0.01 -0.15 0.04 -0.04 7.74 7.58 1x4gA1 GLN 20 H -0.01 0.28 0.08 -0.55 8.47 8.28 1x4gA1 GLN 20 HA -0.05 -0.01 0.38 -0.75 4.36 3.93 1x4gA1 GLN 20 HB2 0.10 0.06 0.26 -0.04 2.15 2.53 1x4gA1 GLN 20 HB3 0.06 -0.04 0.02 -0.04 2.02 2.03 1x4gA1 GLN 20 HG2 0.06 -0.03 0.09 -0.04 2.40 2.47 1x4gA1 GLN 20 HG3 0.13 0.18 0.04 -0.04 2.39 2.71 1x4gA1 GLN 20 HE21 0.08 -0.00 -0.02 -0.04 6.97 6.98 1x4gA1 GLN 20 HE22 0.10 -0.01 -0.01 -0.04 7.69 7.72 1x4gA1 SER 21 H -0.60 0.10 -0.26 -0.55 8.46 7.15 1x4gA1 SER 21 HA -0.24 0.14 0.98 -0.75 4.49 4.61 1x4gA1 SER 21 HB2 -0.22 -0.05 0.10 -0.04 3.95 3.75 1x4gA1 SER 21 HB3 -0.46 -0.08 -0.02 -0.04 3.93 3.32 1x4gA1 SER 22 H -0.21 0.07 0.15 -0.55 8.46 7.92 1x4gA1 SER 22 HA -0.25 0.11 0.35 -0.75 4.49 3.95 1x4gA1 SER 22 HB2 -0.15 -0.08 0.10 -0.04 3.95 3.78 1x4gA1 SER 22 HB3 -0.15 -0.05 0.13 -0.04 3.93 3.82 1x4gA1 PRO 23 HA -0.74 0.12 0.36 -0.51 4.44 3.68 1x4gA1 PRO 23 HB2 -0.14 -0.00 -0.01 -0.04 2.28 2.09 1x4gA1 PRO 23 HB3 -0.29 0.05 0.09 -0.04 2.02 1.84 1x4gA1 PRO 23 HG2 -0.13 0.00 0.05 -0.04 2.03 1.91 1x4gA1 PRO 23 HG3 -0.15 0.07 0.07 -0.04 2.03 1.98 1x4gA1 PRO 23 HD2 -0.18 0.04 0.23 -0.04 3.68 3.72 1x4gA1 PRO 23 HD3 -0.26 0.23 0.16 -0.04 3.65 3.74 1x4gA1 LYS 24 H -0.15 0.05 -0.31 -0.55 8.42 7.45 1x4gA1 LYS 24 HA -0.03 0.09 0.42 -0.75 4.32 4.05 1x4gA1 LYS 24 HB2 -0.07 -0.04 0.03 -0.04 1.87 1.75 1x4gA1 LYS 24 HB3 -0.03 0.03 -0.02 -0.04 1.79 1.73 1x4gA1 LYS 24 HG2 -0.04 0.02 0.01 -0.04 1.46 1.42 1x4gA1 LYS 24 HG3 -0.06 -0.02 -0.02 -0.04 1.46 1.33 1x4gA1 LYS 24 HD2 -0.09 -0.05 0.04 -0.04 1.69 1.55 1x4gA1 LYS 24 HD3 -0.05 0.03 0.02 -0.04 1.68 1.63 1x4gA1 LYS 24 HE2 -0.05 0.01 0.01 -0.04 2.99 2.91 1x4gA1 LYS 24 HE3 -0.08 -0.00 0.04 -0.04 2.99 2.90 1x4gA1 ASN 25 H -0.10 0.07 -0.31 -0.55 8.53 7.65 1x4gA1 ASN 25 HA 0.03 0.13 0.72 -0.75 4.76 4.88 1x4gA1 ASN 25 HB2 -0.01 -0.02 -0.00 -0.04 2.88 2.81 1x4gA1 ASN 25 HB3 -0.05 -0.04 0.10 -0.04 2.79 2.75 1x4gA1 ASN 25 HD21 0.09 0.23 -0.07 -0.04 7.03 7.23 1x4gA1 ASN 25 HD22 0.03 -0.03 -0.09 -0.04 7.74 7.61 1x4gA1 CYS 26 H 0.12 0.27 -0.03 -0.55 8.50 8.32 1x4gA1 CYS 26 HA 0.39 0.20 0.87 -0.75 4.58 5.28 1x4gA1 CYS 26 HB2 0.29 0.03 0.01 -0.04 2.97 3.26 1x4gA1 CYS 26 HB3 0.42 -0.04 -0.08 -0.04 2.97 3.23 1x4gA1 THR 27 H 0.74 0.30 0.09 -0.55 8.28 8.87 1x4gA1 THR 27 HA 0.25 0.11 0.98 -0.75 4.39 4.97 1x4gA1 THR 27 HB 0.32 0.14 -0.02 -0.04 4.32 4.72 1x4gA1 THR 27 HG23 0.22 -0.05 -0.13 -0.04 1.22 1.22 1x4gA1 VAL 28 H 0.17 0.28 0.13 -0.55 8.24 8.26 1x4gA1 VAL 28 HA -0.16 0.42 1.11 -0.75 4.13 4.75 1x4gA1 VAL 28 HB -0.19 0.06 0.24 -0.04 2.12 2.20 1x4gA1 VAL 28 HG13 -0.24 -0.02 -0.21 -0.04 0.97 0.47 1x4gA1 VAL 28 HG23 -0.23 0.03 -0.25 -0.04 0.95 0.46 1x4gA1 TYR 29 H 0.13 0.69 0.20 -0.55 8.29 8.77 1x4gA1 TYR 29 HA -0.10 0.18 0.86 -0.75 4.56 4.75 1x4gA1 TYR 29 HB2 0.03 -0.04 -0.01 -0.04 3.06 2.99 1x4gA1 TYR 29 HB3 0.09 -0.10 0.06 -0.04 2.98 2.99 1x4gA1 TYR 29 HD2 -0.36 -0.03 -0.04 -0.04 7.15 6.67 1x4gA1 TYR 29 HE2 -0.38 0.01 -0.08 -0.04 6.85 6.36 1x4gA1 CYS 30 H -0.30 0.40 0.23 -0.55 8.50 8.28 1x4gA1 CYS 30 HA -0.25 0.40 0.89 -0.75 4.58 4.88 1x4gA1 CYS 30 HB2 0.12 0.03 -0.08 -0.04 2.97 3.00 1x4gA1 CYS 30 HB3 -0.01 -0.10 0.08 -0.04 2.97 2.89 1x4gA1 GLY 31 H -0.35 0.64 0.37 -0.55 8.43 8.54 1x4gA1 GLY 31 HA2 -0.20 0.08 1.17 -0.51 4.01 4.56 1x4gA1 GLY 31 HA3 -0.20 0.08 0.39 -0.51 4.01 3.78 1x4gA1 GLY 32 H -0.04 0.37 0.15 -0.55 8.43 8.37 1x4gA1 GLY 32 HA2 0.02 0.06 0.45 -0.51 4.01 4.03 1x4gA1 GLY 32 HA3 -0.01 0.18 0.57 -0.51 4.01 4.25 1x4gA1 ILE 33 H -0.04 0.03 -0.05 -0.55 8.25 7.63 1x4gA1 ILE 33 HA -0.18 0.06 0.30 -0.75 4.18 3.61 1x4gA1 ILE 33 HB -0.07 -0.04 -0.17 -0.04 1.89 1.56 1x4gA1 ILE 33 HG12 -0.03 0.08 -0.09 -0.04 1.49 1.41 1x4gA1 ILE 33 HG13 -0.03 0.03 -0.05 -0.04 1.21 1.12 1x4gA1 ILE 33 HG23 -0.14 0.00 -0.37 -0.04 0.93 0.38 1x4gA1 ILE 33 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.69 1x4gA1 ALA 34 H -0.38 -0.05 0.14 -0.55 8.40 7.56 1x4gA1 ALA 34 HA -0.07 0.21 0.82 -0.75 4.34 4.55 1x4gA1 ALA 34 HB3 -0.08 0.05 0.01 -0.04 1.41 1.35 1x4gA1 SER 35 H -0.33 0.09 0.14 -0.55 8.46 7.82 1x4gA1 SER 35 HA -0.06 0.27 0.90 -0.75 4.49 4.85 1x4gA1 SER 35 HB2 -0.05 -0.00 0.08 -0.04 3.95 3.94 1x4gA1 SER 35 HB3 -0.02 0.03 0.16 -0.04 3.93 4.07 1x4gA1 GLY 36 H -0.13 0.01 -0.36 -0.55 8.43 7.41 1x4gA1 GLY 36 HA2 -0.04 0.19 0.48 -0.51 4.01 4.14 1x4gA1 GLY 36 HA3 -0.05 0.07 0.29 -0.51 4.01 3.81 1x4gA1 LEU 37 H -0.06 0.23 -0.12 -0.55 8.37 7.88 1x4gA1 LEU 37 HA -0.04 0.13 0.74 -0.75 4.35 4.43 1x4gA1 LEU 37 HB2 -0.06 0.03 -0.15 -0.04 1.64 1.43 1x4gA1 LEU 37 HB3 -0.05 0.00 -0.07 -0.04 1.64 1.48 1x4gA1 LEU 37 HG -0.06 0.06 -0.25 -0.04 1.64 1.35 1x4gA1 LEU 37 HD13 -0.06 0.03 -0.32 -0.04 0.93 0.53 1x4gA1 LEU 37 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.70 1x4gA1 THR 38 H -0.02 0.25 0.13 -0.55 8.28 8.10 1x4gA1 THR 38 HA -0.02 0.19 0.69 -0.75 4.39 4.50 1x4gA1 THR 38 HB -0.01 -0.09 0.01 -0.04 4.32 4.18 1x4gA1 THR 38 HG23 -0.02 0.05 -0.26 -0.04 1.22 0.95 1x4gA1 ASP 39 H -0.02 0.28 0.14 -0.55 8.40 8.25 1x4gA1 ASP 39 HA 0.01 0.06 0.35 -0.75 4.63 4.30 1x4gA1 ASP 39 HB2 -0.01 0.04 0.18 -0.04 2.71 2.87 1x4gA1 ASP 39 HB3 -0.00 0.08 -0.01 -0.04 2.70 2.73 1x4gA1 GLN 40 H -0.00 0.11 -0.20 -0.55 8.47 7.82 1x4gA1 GLN 40 HA 0.01 0.11 0.35 -0.75 4.36 4.08 1x4gA1 GLN 40 HB2 -0.00 0.03 0.06 -0.04 2.15 2.20 1x4gA1 GLN 40 HB3 -0.00 -0.02 -0.02 -0.04 2.02 1.94 1x4gA1 GLN 40 HG2 -0.00 0.03 -0.13 -0.04 2.40 2.26 1x4gA1 GLN 40 HG3 0.00 -0.00 0.06 -0.04 2.39 2.41 1x4gA1 GLN 40 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.89 1x4gA1 GLN 40 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.66 1x4gA1 LEU 41 H 0.00 0.15 -0.50 -0.55 8.37 7.47 1x4gA1 LEU 41 HA 0.00 0.11 0.45 -0.75 4.35 4.15 1x4gA1 LEU 41 HB2 -0.00 -0.03 0.08 -0.04 1.64 1.65 1x4gA1 LEU 41 HB3 0.00 0.00 0.24 -0.04 1.64 1.84 1x4gA1 LEU 41 HG -0.01 -0.01 -0.19 -0.04 1.64 1.39 1x4gA1 LEU 41 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.88 1x4gA1 LEU 41 HD23 -0.01 -0.05 0.07 -0.04 0.89 0.86 1x4gA1 MET 42 H 0.04 0.38 0.05 -0.55 8.47 8.39 1x4gA1 MET 42 HA 0.12 0.06 0.36 -0.75 4.52 4.30 1x4gA1 MET 42 HB2 0.09 0.02 0.06 -0.04 2.15 2.28 1x4gA1 MET 42 HB3 0.25 0.06 -0.03 -0.04 2.03 2.26 1x4gA1 MET 42 HG2 0.04 -0.03 0.01 -0.04 2.63 2.61 1x4gA1 MET 42 HG3 0.06 -0.00 -0.07 -0.04 2.56 2.50 1x4gA1 MET 42 HE3 0.00 -0.03 -0.18 -0.04 2.10 1.85 1x4gA1 ARG 43 H 0.06 0.56 -0.24 -0.55 8.46 8.29 1x4gA1 ARG 43 HA 0.09 0.04 0.34 -0.75 4.34 4.05 1x4gA1 ARG 43 HB2 0.03 -0.03 0.03 -0.04 1.90 1.88 1x4gA1 ARG 43 HB3 0.03 0.01 0.10 -0.04 1.80 1.90 1x4gA1 ARG 43 HG2 0.03 0.04 -0.36 -0.04 1.67 1.33 1x4gA1 ARG 43 HG3 0.01 -0.00 -0.04 -0.04 1.67 1.60 1x4gA1 ARG 43 HD2 0.01 -0.06 -0.07 -0.04 3.22 3.05 1x4gA1 ARG 43 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 1x4gA1 GLN 44 H 0.03 0.45 -0.21 -0.55 8.47 8.20 1x4gA1 GLN 44 HA 0.02 0.04 0.48 -0.75 4.36 4.15 1x4gA1 GLN 44 HB2 0.01 0.20 0.22 -0.04 2.15 2.54 1x4gA1 GLN 44 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 1x4gA1 GLN 44 HG2 -0.01 -0.01 -0.00 -0.04 2.40 2.34 1x4gA1 GLN 44 HG3 0.00 -0.01 0.09 -0.04 2.39 2.43 1x4gA1 GLN 44 HE21 -0.00 0.01 0.01 -0.04 6.97 6.94 1x4gA1 GLN 44 HE22 -0.00 -0.03 -0.00 -0.04 7.69 7.62 1x4gA1 THR 45 H 0.02 0.55 -0.20 -0.55 8.28 8.10 1x4gA1 THR 45 HA -0.06 0.03 0.43 -0.75 4.39 4.04 1x4gA1 THR 45 HB -0.14 0.01 0.15 -0.04 4.32 4.29 1x4gA1 THR 45 HG23 -0.48 -0.02 -0.13 -0.04 1.22 0.54 1x4gA1 PHE 46 H 0.17 0.63 -0.09 -0.55 8.34 8.50 1x4gA1 PHE 46 HA 0.47 0.04 0.58 -0.75 4.62 4.96 1x4gA1 PHE 46 HB2 0.06 0.11 -0.02 -0.04 3.15 3.26 1x4gA1 PHE 46 HB3 0.30 -0.04 -0.12 -0.04 3.06 3.16 1x4gA1 PHE 46 HD2 0.15 0.08 -0.04 -0.04 7.28 7.43 1x4gA1 PHE 46 HE2 -0.11 -0.03 -0.14 -0.04 7.38 7.07 1x4gA1 PHE 46 HZ -0.08 -0.03 -0.16 -0.04 7.32 7.01 1x4gA1 SER 47 H 0.15 0.15 -0.47 -0.55 8.46 7.74 1x4gA1 SER 47 HA 0.09 -0.07 0.37 -0.75 4.49 4.12 1x4gA1 SER 47 HB2 0.04 -0.09 0.10 -0.04 3.95 3.96 1x4gA1 SER 47 HB3 0.04 0.14 0.24 -0.04 3.93 4.31 1x4gA1 PRO 48 HA 0.02 0.03 0.42 -0.51 4.44 4.41 1x4gA1 PRO 48 HB2 -0.15 0.00 -0.06 -0.04 2.28 2.03 1x4gA1 PRO 48 HB3 -0.06 -0.02 0.06 -0.04 2.02 1.96 1x4gA1 PRO 48 HG2 -0.20 -0.00 0.05 -0.04 2.03 1.84 1x4gA1 PRO 48 HG3 -0.11 0.02 0.06 -0.04 2.03 1.96 1x4gA1 PRO 48 HD2 0.06 0.09 -0.56 -0.04 3.68 3.22 1x4gA1 PRO 48 HD3 0.00 0.10 0.09 -0.04 3.65 3.81 1x4gA1 PHE 49 H 0.09 0.20 -0.17 -0.55 8.34 7.91 1x4gA1 PHE 49 HA 0.07 -0.06 0.29 -0.75 4.62 4.17 1x4gA1 PHE 49 HB2 0.30 0.07 0.13 -0.04 3.15 3.61 1x4gA1 PHE 49 HB3 0.27 -0.06 -0.03 -0.04 3.06 3.19 1x4gA1 PHE 49 HD2 -0.04 0.08 0.02 -0.04 7.28 7.30 1x4gA1 PHE 49 HE2 -0.07 -0.01 -0.05 -0.04 7.38 7.21 1x4gA1 PHE 49 HZ -0.04 -0.03 -0.02 -0.04 7.32 7.20 1x4gA1 GLY 50 H 0.35 0.48 -0.96 -0.55 8.43 7.76 1x4gA1 GLY 50 HA2 0.22 0.00 0.29 -0.51 4.01 4.02 1x4gA1 GLY 50 HA3 0.46 -0.10 0.46 -0.51 4.01 4.32 1x4gA1 GLN 51 H 0.30 -0.01 0.14 -0.55 8.47 8.36 1x4gA1 GLN 51 HA 0.05 0.21 0.72 -0.75 4.36 4.59 1x4gA1 GLN 51 HB2 0.10 0.02 0.11 -0.04 2.15 2.33 1x4gA1 GLN 51 HB3 0.11 -0.18 0.13 -0.04 2.02 2.04 1x4gA1 GLN 51 HG2 0.02 0.00 -0.14 -0.04 2.40 2.24 1x4gA1 GLN 51 HG3 0.02 0.06 0.08 -0.04 2.39 2.51 1x4gA1 GLN 51 HE21 0.02 0.04 0.02 -0.04 6.97 7.02 1x4gA1 GLN 51 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 1x4gA1 ILE 52 H -0.08 0.21 0.16 -0.55 8.25 7.99 1x4gA1 ILE 52 HA -0.57 0.18 0.81 -0.75 4.18 3.85 1x4gA1 ILE 52 HB -0.11 -0.01 0.00 -0.04 1.89 1.73 1x4gA1 ILE 52 HG12 -0.52 -0.03 -0.28 -0.04 1.49 0.63 1x4gA1 ILE 52 HG13 -0.24 0.12 -0.43 -0.04 1.21 0.62 1x4gA1 ILE 52 HG23 -0.19 -0.02 -0.27 -0.04 0.93 0.40 1x4gA1 ILE 52 HD13 0.06 -0.05 -0.18 -0.04 0.88 0.67 1x4gA1 MET 53 H -0.19 0.69 0.30 -0.55 8.47 8.72 1x4gA1 MET 53 HA -0.04 0.15 0.81 -0.75 4.52 4.69 1x4gA1 MET 53 HB2 -0.03 -0.07 0.09 -0.04 2.15 2.11 1x4gA1 MET 53 HB3 -0.01 -0.02 -0.01 -0.04 2.03 1.95 1x4gA1 MET 53 HG2 -0.01 0.17 -0.35 -0.04 2.63 2.40 1x4gA1 MET 53 HG3 0.03 0.04 -0.30 -0.04 2.56 2.29 1x4gA1 MET 53 HE3 0.01 0.02 -0.06 -0.04 2.10 2.03 1x4gA1 GLU 54 H -0.07 0.20 0.24 -0.55 8.60 8.43 1x4gA1 GLU 54 HA -0.02 0.22 0.91 -0.75 4.29 4.64 1x4gA1 GLU 54 HB2 -0.02 0.02 -0.10 -0.04 2.09 1.95 1x4gA1 GLU 54 HB3 -0.02 -0.06 -0.04 -0.04 1.99 1.83 1x4gA1 GLU 54 HG2 0.01 -0.01 -0.10 -0.04 2.34 2.19 1x4gA1 GLU 54 HG3 -0.00 0.06 0.08 -0.04 2.34 2.44 1x4gA1 ILE 55 H 0.00 0.24 0.13 -0.55 8.25 8.07 1x4gA1 ILE 55 HA 0.03 0.36 0.97 -0.75 4.18 4.78 1x4gA1 ILE 55 HB 0.01 -0.02 0.07 -0.04 1.89 1.90 1x4gA1 ILE 55 HG12 -0.05 0.12 -0.07 -0.04 1.49 1.45 1x4gA1 ILE 55 HG13 -0.05 -0.06 -0.48 -0.04 1.21 0.58 1x4gA1 ILE 55 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 1x4gA1 ILE 55 HD13 0.01 -0.00 -0.16 -0.04 0.88 0.70 1x4gA1 ARG 56 H 0.13 0.45 0.21 -0.55 8.46 8.70 1x4gA1 ARG 56 HA 0.09 0.18 0.96 -0.75 4.34 4.82 1x4gA1 ARG 56 HB2 0.29 -0.04 -0.02 -0.04 1.90 2.09 1x4gA1 ARG 56 HB3 0.47 0.01 -0.01 -0.04 1.80 2.23 1x4gA1 ARG 56 HG2 0.13 0.06 -0.10 -0.04 1.67 1.72 1x4gA1 ARG 56 HG3 0.29 0.01 -0.07 -0.04 1.67 1.86 1x4gA1 ARG 56 HD2 0.18 0.01 -0.03 -0.04 3.22 3.34 1x4gA1 ARG 56 HD3 0.16 0.01 -0.06 -0.04 3.22 3.30 1x4gA1 VAL 57 H 0.01 0.20 0.12 -0.55 8.24 8.02 1x4gA1 VAL 57 HA -0.01 0.14 0.90 -0.75 4.13 4.41 1x4gA1 VAL 57 HB -0.04 0.01 -0.17 -0.04 2.12 1.88 1x4gA1 VAL 57 HG13 -0.00 -0.02 -0.30 -0.04 0.97 0.61 1x4gA1 VAL 57 HG23 -0.07 -0.01 0.03 -0.04 0.95 0.86 1x4gA1 PHE 58 H -0.06 0.60 0.32 -0.55 8.34 8.65 1x4gA1 PHE 58 HA -0.14 0.23 1.02 -0.75 4.62 4.98 1x4gA1 PHE 58 HB2 -0.97 0.28 0.21 -0.04 3.15 2.63 1x4gA1 PHE 58 HB3 -0.20 -0.23 0.22 -0.04 3.06 2.81 1x4gA1 PHE 58 HD2 -0.14 -0.05 -0.31 -0.04 7.28 6.74 1x4gA1 PHE 58 HE2 0.09 -0.01 -0.10 -0.04 7.38 7.31 1x4gA1 PHE 58 HZ 0.11 0.01 -0.07 -0.04 7.32 7.34 1x4gA1 PRO 59 HA -0.03 0.09 0.42 -0.51 4.44 4.42 1x4gA1 PRO 59 HB2 -0.04 0.10 0.07 -0.04 2.28 2.37 1x4gA1 PRO 59 HB3 -0.05 0.03 0.11 -0.04 2.02 2.07 1x4gA1 PRO 59 HG2 -0.07 0.05 0.01 -0.04 2.03 1.98 1x4gA1 PRO 59 HG3 -0.07 0.06 0.04 -0.04 2.03 2.02 1x4gA1 PRO 59 HD2 -0.19 0.16 0.22 -0.04 3.68 3.83 1x4gA1 PRO 59 HD3 -0.10 0.08 -0.32 -0.04 3.65 3.27 1x4gA1 GLU 60 H 0.02 -0.05 -0.52 -0.55 8.60 7.51 1x4gA1 GLU 60 HA 0.03 0.25 0.79 -0.75 4.29 4.60 1x4gA1 GLU 60 HB2 0.04 0.05 0.07 -0.04 2.09 2.21 1x4gA1 GLU 60 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.94 1x4gA1 GLU 60 HG2 0.17 -0.14 -0.04 -0.04 2.34 2.29 1x4gA1 GLU 60 HG3 0.13 0.05 -0.16 -0.04 2.34 2.31 1x4gA1 LYS 61 H 0.17 -0.02 -0.08 -0.55 8.42 7.94 1x4gA1 LYS 61 HA 0.16 0.23 0.82 -0.75 4.32 4.77 1x4gA1 LYS 61 HB2 0.46 -0.06 0.11 -0.04 1.87 2.34 1x4gA1 LYS 61 HB3 0.39 0.04 -0.01 -0.04 1.79 2.17 1x4gA1 LYS 61 HG2 0.40 -0.09 -0.10 -0.04 1.46 1.63 1x4gA1 LYS 61 HG3 0.40 0.00 -0.03 -0.04 1.46 1.79 1x4gA1 LYS 61 HD2 0.15 0.06 0.05 -0.04 1.69 1.91 1x4gA1 LYS 61 HD3 0.16 0.04 -0.15 -0.04 1.68 1.69 1x4gA1 LYS 61 HE2 0.14 -0.02 -0.04 -0.04 2.99 3.03 1x4gA1 LYS 61 HE3 0.12 -0.02 -0.03 -0.04 2.99 3.03 1x4gA1 GLY 62 H 0.11 0.38 0.21 -0.55 8.43 8.59 1x4gA1 GLY 62 HA2 0.03 0.11 0.37 -0.51 4.01 4.00 1x4gA1 GLY 62 HA3 0.07 0.17 0.74 -0.51 4.01 4.49 1x4gA1 TYR 63 H 0.02 0.24 0.26 -0.55 8.29 8.27 1x4gA1 TYR 63 HA -0.20 0.10 0.81 -0.75 4.56 4.52 1x4gA1 TYR 63 HB2 -0.54 0.02 0.04 -0.04 3.06 2.53 1x4gA1 TYR 63 HB3 -0.06 0.10 -0.35 -0.04 2.98 2.63 1x4gA1 TYR 63 HD2 -0.31 0.04 -0.20 -0.04 7.15 6.64 1x4gA1 TYR 63 HE2 -0.55 -0.01 -0.13 -0.04 6.85 6.12 1x4gA1 SER 64 H -0.30 0.53 0.30 -0.55 8.46 8.44 1x4gA1 SER 64 HA -0.28 0.22 0.94 -0.75 4.49 4.61 1x4gA1 SER 64 HB2 -0.08 -0.15 0.03 -0.04 3.95 3.72 1x4gA1 SER 64 HB3 -0.08 0.07 0.04 -0.04 3.93 3.92 1x4gA1 PHE 65 H 0.09 0.53 0.40 -0.55 8.34 8.80 1x4gA1 PHE 65 HA 0.03 0.23 1.07 -0.75 4.62 5.19 1x4gA1 PHE 65 HB2 0.07 -0.01 0.12 -0.04 3.15 3.28 1x4gA1 PHE 65 HB3 0.05 0.01 -0.06 -0.04 3.06 3.02 1x4gA1 PHE 65 HD2 0.11 -0.04 -0.07 -0.04 7.28 7.24 1x4gA1 PHE 65 HE2 0.15 -0.04 -0.11 -0.04 7.38 7.33 1x4gA1 PHE 65 HZ 0.09 0.05 -0.12 -0.04 7.32 7.30 1x4gA1 VAL 66 H 0.25 0.21 0.15 -0.55 8.24 8.31 1x4gA1 VAL 66 HA -0.08 0.25 0.78 -0.75 4.13 4.33 1x4gA1 VAL 66 HB -0.51 0.05 0.13 -0.04 2.12 1.74 1x4gA1 VAL 66 HG13 -0.68 0.00 -0.19 -0.04 0.97 0.06 1x4gA1 VAL 66 HG23 -0.16 -0.02 -0.29 -0.04 0.95 0.44 1x4gA1 ARG 67 H -0.06 0.40 0.28 -0.55 8.46 8.53 1x4gA1 ARG 67 HA 0.18 0.13 1.09 -0.75 4.34 4.98 1x4gA1 ARG 67 HB2 -0.00 -0.14 0.21 -0.04 1.90 1.93 1x4gA1 ARG 67 HB3 0.07 0.24 0.12 -0.04 1.80 2.19 1x4gA1 ARG 67 HG2 0.09 0.04 0.06 -0.04 1.67 1.82 1x4gA1 ARG 67 HG3 0.00 -0.14 -0.06 -0.04 1.67 1.43 1x4gA1 ARG 67 HD2 0.01 0.09 -0.06 -0.04 3.22 3.22 1x4gA1 ARG 67 HD3 -0.10 -0.02 -0.09 -0.04 3.22 2.97 1x4gA1 PHE 68 H 0.41 0.30 0.19 -0.55 8.34 8.69 1x4gA1 PHE 68 HA 0.04 0.26 0.94 -0.75 4.62 5.10 1x4gA1 PHE 68 HB2 0.09 0.12 0.09 -0.04 3.15 3.40 1x4gA1 PHE 68 HB3 0.08 -0.20 0.16 -0.04 3.06 3.05 1x4gA1 PHE 68 HD2 0.01 -0.10 -0.15 -0.04 7.28 7.00 1x4gA1 PHE 68 HE2 -0.16 0.06 -0.35 -0.04 7.38 6.89 1x4gA1 PHE 68 HZ 0.15 -0.02 -0.21 -0.04 7.32 7.20 1x4gA1 SER 69 H 0.19 0.24 0.15 -0.55 8.46 8.49 1x4gA1 SER 69 HA 0.10 0.14 0.49 -0.75 4.49 4.46 1x4gA1 SER 69 HB2 0.08 0.01 0.08 -0.04 3.95 4.08 1x4gA1 SER 69 HB3 0.07 0.03 0.05 -0.04 3.93 4.04 1x4gA1 THR 70 H 0.24 0.03 -0.17 -0.55 8.28 7.83 1x4gA1 THR 70 HA 0.14 0.32 0.85 -0.75 4.39 4.95 1x4gA1 THR 70 HB 0.15 -0.12 0.15 -0.04 4.32 4.46 1x4gA1 THR 70 HG23 0.11 0.02 -0.16 -0.04 1.22 1.15 1x4gA1 HIS 71 H 0.20 0.19 0.16 -0.55 8.41 8.42 1x4gA1 HIS 71 HA 0.21 0.17 0.55 -0.75 4.63 4.81 1x4gA1 HIS 71 HB2 -0.02 0.17 0.12 -0.04 3.26 3.50 1x4gA1 HIS 71 HB3 0.01 -0.04 0.07 -0.04 3.20 3.19 1x4gA1 HIS 71 HD2 -0.28 0.01 -0.11 -0.04 6.97 6.54 1x4gA1 HIS 71 HE1 -0.49 -0.06 0.09 -0.04 7.75 7.26 1x4gA1 GLU 72 H 0.19 0.07 0.02 -0.55 8.60 8.34 1x4gA1 GLU 72 HA 0.14 0.13 0.38 -0.75 4.29 4.19 1x4gA1 GLU 72 HB2 0.21 -0.08 0.16 -0.04 2.09 2.34 1x4gA1 GLU 72 HB3 0.38 0.09 0.01 -0.04 1.99 2.43 1x4gA1 GLU 72 HG2 0.39 0.05 0.05 -0.04 2.34 2.79 1x4gA1 GLU 72 HG3 0.20 -0.01 0.08 -0.04 2.34 2.57 1x4gA1 SER 73 H 0.19 0.07 -0.09 -0.55 8.46 8.08 1x4gA1 SER 73 HA 0.23 0.14 0.37 -0.75 4.49 4.48 1x4gA1 SER 73 HB2 0.14 -0.06 0.04 -0.04 3.95 4.03 1x4gA1 SER 73 HB3 0.16 0.14 0.05 -0.04 3.93 4.24 1x4gA1 ALA 74 H -0.15 0.13 -0.58 -0.55 8.40 7.25 1x4gA1 ALA 74 HA -1.23 0.02 0.28 -0.75 4.34 2.65 1x4gA1 ALA 74 HB3 -0.10 0.05 -0.01 -0.04 1.41 1.31 1x4gA1 ALA 75 H -0.11 0.64 -0.06 -0.55 8.40 8.32 1x4gA1 ALA 75 HA -0.30 -0.00 0.36 -0.75 4.34 3.64 1x4gA1 ALA 75 HB3 -0.14 0.01 0.03 -0.04 1.41 1.27 1x4gA1 HIS 76 H -0.01 0.63 -0.16 -0.55 8.41 8.32 1x4gA1 HIS 76 HA 0.14 -0.03 0.40 -0.75 4.63 4.38 1x4gA1 HIS 76 HB2 0.05 0.22 0.21 -0.04 3.26 3.70 1x4gA1 HIS 76 HB3 0.15 -0.01 0.01 -0.04 3.20 3.30 1x4gA1 HIS 76 HD2 0.14 -0.12 -0.59 -0.04 6.97 6.36 1x4gA1 HIS 76 HE1 -0.52 -0.02 -0.02 -0.04 7.75 7.15 1x4gA1 ALA 77 H -0.16 0.61 -0.02 -0.55 8.40 8.29 1x4gA1 ALA 77 HA -1.64 -0.01 0.38 -0.75 4.34 2.31 1x4gA1 ALA 77 HB3 -0.36 0.04 0.01 -0.04 1.41 1.06 1x4gA1 ILE 78 H -0.34 0.44 -0.52 -0.55 8.25 7.28 1x4gA1 ILE 78 HA -0.25 -0.05 0.39 -0.75 4.18 3.53 1x4gA1 ILE 78 HB -0.43 0.10 0.19 -0.04 1.89 1.70 1x4gA1 ILE 78 HG12 -0.49 -0.13 -0.14 -0.04 1.49 0.69 1x4gA1 ILE 78 HG13 -0.59 0.18 -0.01 -0.04 1.21 0.74 1x4gA1 ILE 78 HG23 -0.32 -0.03 -0.18 -0.04 0.93 0.36 1x4gA1 ILE 78 HD13 -1.68 -0.03 -0.20 -0.04 0.88 -1.06 1x4gA1 VAL 79 H -0.13 0.76 0.12 -0.55 8.24 8.44 1x4gA1 VAL 79 HA -0.03 -0.04 0.42 -0.75 4.13 3.72 1x4gA1 VAL 79 HB 0.06 -0.03 0.12 -0.04 2.12 2.23 1x4gA1 VAL 79 HG13 0.05 0.01 0.01 -0.04 0.97 1.00 1x4gA1 VAL 79 HG23 0.09 0.02 0.15 -0.04 0.95 1.16 1x4gA1 SER 80 H -0.09 0.34 -0.61 -0.55 8.46 7.55 1x4gA1 SER 80 HA 0.04 0.08 0.58 -0.75 4.49 4.43 1x4gA1 SER 80 HB2 -0.04 0.09 0.12 -0.04 3.95 4.09 1x4gA1 SER 80 HB3 0.22 -0.04 -0.04 -0.04 3.93 4.03 1x4gA1 VAL 81 H -0.26 0.49 0.13 -0.55 8.24 8.06 1x4gA1 VAL 81 HA -0.06 -0.09 0.29 -0.75 4.13 3.52 1x4gA1 VAL 81 HB -0.16 0.20 0.13 -0.04 2.12 2.24 1x4gA1 VAL 81 HG13 -0.07 -0.06 -0.20 -0.04 0.97 0.60 1x4gA1 VAL 81 HG23 -0.36 -0.06 0.03 -0.04 0.95 0.52 1x4gA1 ASN 82 H -0.10 0.59 -0.69 -0.55 8.53 7.79 1x4gA1 ASN 82 HA -0.10 -0.27 0.53 -0.75 4.76 4.17 1x4gA1 ASN 82 HB2 -0.08 0.04 0.12 -0.04 2.88 2.91 1x4gA1 ASN 82 HB3 -0.04 0.11 0.16 -0.04 2.79 2.98 1x4gA1 ASN 82 HD21 0.04 -0.07 -0.03 -0.04 7.03 6.93 1x4gA1 ASN 82 HD22 0.01 0.07 0.08 -0.04 7.74 7.86 1x4gA1 GLY 83 H -0.05 0.36 0.63 -0.55 8.43 8.82 1x4gA1 GLY 83 HA2 -0.01 -0.04 0.40 -0.51 4.01 3.85 1x4gA1 GLY 83 HA3 -0.00 0.14 1.00 -0.51 4.01 4.64 1x4gA1 THR 84 H -0.03 0.42 0.34 -0.55 8.28 8.46 1x4gA1 THR 84 HA -0.00 0.17 0.84 -0.75 4.39 4.64 1x4gA1 THR 84 HB -0.00 -0.08 0.00 -0.04 4.32 4.19 1x4gA1 THR 84 HG23 0.01 0.06 -0.23 -0.04 1.22 1.02 1x4gA1 THR 85 H -0.01 0.20 0.09 -0.55 8.28 8.01 1x4gA1 THR 85 HA 0.00 0.26 0.73 -0.75 4.39 4.62 1x4gA1 THR 85 HB -0.01 -0.01 0.07 -0.04 4.32 4.32 1x4gA1 THR 85 HG23 -0.03 -0.06 -0.44 -0.04 1.22 0.64 1x4gA1 ILE 86 H 0.02 0.72 0.13 -0.55 8.25 8.57 1x4gA1 ILE 86 HA 0.00 0.15 0.86 -0.75 4.18 4.44 1x4gA1 ILE 86 HB 0.01 0.05 0.10 -0.04 1.89 2.01 1x4gA1 ILE 86 HG12 -0.03 0.04 -0.08 -0.04 1.49 1.38 1x4gA1 ILE 86 HG13 -0.03 -0.02 -0.24 -0.04 1.21 0.89 1x4gA1 ILE 86 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.76 1x4gA1 ILE 86 HD13 -0.07 -0.00 -0.09 -0.04 0.88 0.68 1x4gA1 GLU 87 H 0.01 0.25 0.14 -0.55 8.60 8.46 1x4gA1 GLU 87 HA 0.02 0.06 0.31 -0.75 4.29 3.93 1x4gA1 GLU 87 HB2 0.20 0.19 -0.01 -0.04 2.09 2.43 1x4gA1 GLU 87 HB3 0.11 0.02 0.17 -0.04 1.99 2.25 1x4gA1 GLU 87 HG2 0.03 -0.10 -0.21 -0.04 2.34 2.02 1x4gA1 GLU 87 HG3 0.03 0.03 -0.07 -0.04 2.34 2.29 1x4gA1 GLY 88 H -0.02 0.05 -0.72 -0.55 8.43 7.19 1x4gA1 GLY 88 HA2 -0.10 0.01 0.13 -0.51 4.01 3.54 1x4gA1 GLY 88 HA3 -0.20 0.18 0.60 -0.51 4.01 4.08 1x4gA1 HIS 89 H 0.04 0.24 -0.48 -0.55 8.41 7.67 1x4gA1 HIS 89 HA -0.01 0.18 0.89 -0.75 4.63 4.94 1x4gA1 HIS 89 HB2 -0.01 0.01 -0.02 -0.04 3.26 3.20 1x4gA1 HIS 89 HB3 -0.01 0.15 -0.19 -0.04 3.20 3.11 1x4gA1 HIS 89 HD2 -0.01 0.08 -0.20 -0.04 6.97 6.80 1x4gA1 HIS 89 HE1 0.00 0.01 -0.03 -0.04 7.75 7.68 1x4gA1 VAL 90 H 0.04 0.16 0.07 -0.55 8.24 7.97 1x4gA1 VAL 90 HA 0.01 0.17 0.55 -0.75 4.13 4.11 1x4gA1 VAL 90 HB 0.01 -0.02 0.03 -0.04 2.12 2.10 1x4gA1 VAL 90 HG13 0.03 -0.00 0.09 -0.04 0.97 1.05 1x4gA1 VAL 90 HG23 0.01 0.01 -0.17 -0.04 0.95 0.77 1x4gA1 VAL 91 H -0.01 0.65 0.45 -0.55 8.24 8.78 1x4gA1 VAL 91 HA -0.04 0.34 0.99 -0.75 4.13 4.67 1x4gA1 VAL 91 HB -0.07 -0.11 -0.11 -0.04 2.12 1.78 1x4gA1 VAL 91 HG13 -0.02 -0.03 -0.20 -0.04 0.97 0.69 1x4gA1 VAL 91 HG23 -0.06 0.04 -0.06 -0.04 0.95 0.83 1x4gA1 LYS 92 H -0.14 0.42 0.35 -0.55 8.42 8.50 1x4gA1 LYS 92 HA -0.21 0.12 1.05 -0.75 4.32 4.52 1x4gA1 LYS 92 HB2 -0.56 0.01 0.02 -0.04 1.87 1.30 1x4gA1 LYS 92 HB3 -0.05 0.05 -0.03 -0.04 1.79 1.72 1x4gA1 LYS 92 HG2 -0.09 0.07 0.38 -0.04 1.46 1.78 1x4gA1 LYS 92 HG3 -0.26 -0.02 0.05 -0.04 1.46 1.18 1x4gA1 LYS 92 HD2 0.50 -0.05 -0.02 -0.04 1.69 2.08 1x4gA1 LYS 92 HD3 0.31 0.01 -0.02 -0.04 1.68 1.93 1x4gA1 LYS 92 HE2 0.11 0.00 -0.05 -0.04 2.99 3.01 1x4gA1 LYS 92 HE3 0.06 0.24 -0.10 -0.04 2.99 3.14 1x4gA1 CYS 93 H -0.30 0.17 0.10 -0.55 8.50 7.92 1x4gA1 CYS 93 HA -0.24 0.32 0.85 -0.75 4.58 4.76 1x4gA1 CYS 93 HB2 -0.16 -0.00 -0.06 -0.04 2.97 2.70 1x4gA1 CYS 93 HB3 -0.22 -0.02 0.03 -0.04 2.97 2.72 1x4gA1 TYR 94 H -0.04 0.41 0.32 -0.55 8.29 8.43 1x4gA1 TYR 94 HA -0.11 0.25 0.89 -0.75 4.56 4.83 1x4gA1 TYR 94 HB2 0.07 -0.04 -0.02 -0.04 3.06 3.03 1x4gA1 TYR 94 HB3 0.02 -0.06 0.08 -0.04 2.98 2.98 1x4gA1 TYR 94 HD2 -0.10 0.06 -0.07 -0.04 7.15 7.00 1x4gA1 TYR 94 HE2 0.04 0.01 -0.07 -0.04 6.85 6.80 1x4gA1 TRP 95 H 0.30 0.18 0.07 -0.55 7.97 7.97 1x4gA1 TRP 95 HA 0.10 0.43 0.82 -0.75 4.62 5.21 1x4gA1 TRP 95 HB2 0.05 -0.03 0.16 -0.04 3.23 3.37 1x4gA1 TRP 95 HB3 0.07 0.05 0.06 -0.04 3.23 3.37 1x4gA1 TRP 95 HD1 0.03 -0.03 0.04 -0.04 7.22 7.22 1x4gA1 TRP 95 HE1 -0.04 0.05 0.17 -0.04 10.20 10.34 1x4gA1 TRP 95 HE3 0.06 -0.07 0.20 -0.04 7.59 7.74 1x4gA1 TRP 95 HZ2 -0.53 -0.04 -0.13 -0.04 7.44 6.70 1x4gA1 TRP 95 HZ3 -0.06 -0.20 0.02 -0.04 7.13 6.86 1x4gA1 TRP 95 HH2 -0.85 0.02 0.02 -0.04 7.19 6.35 1x4gA1 GLY 96 H 0.33 0.20 -0.31 -0.55 8.43 8.10 1x4gA1 GLY 96 HA2 0.38 -0.00 0.20 -0.51 4.01 4.08 1x4gA1 GLY 96 HA3 0.53 -0.06 0.13 -0.51 4.01 4.10 1x4gA1 LYS 97 H 0.16 0.08 0.16 -0.55 8.42 8.27 1x4gA1 LYS 97 HA 0.09 0.12 0.84 -0.75 4.32 4.61 1x4gA1 LYS 97 HB2 0.05 -0.06 0.09 -0.04 1.87 1.91 1x4gA1 LYS 97 HB3 0.03 0.05 -0.02 -0.04 1.79 1.81 1x4gA1 LYS 97 HG2 0.12 0.11 -0.13 -0.04 1.46 1.53 1x4gA1 LYS 97 HG3 0.08 -0.03 0.04 -0.04 1.46 1.51 1x4gA1 LYS 97 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 1x4gA1 LYS 97 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 1x4gA1 LYS 97 HE2 0.02 0.06 -0.00 -0.04 2.99 3.02 1x4gA1 LYS 97 HE3 -0.05 -0.03 0.05 -0.04 2.99 2.91 1x4gA1 GLU 98 H 0.02 0.13 0.09 -0.55 8.60 8.29 1x4gA1 GLU 98 HA -0.00 -0.02 0.37 -0.75 4.29 3.88 1x4gA1 GLU 98 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.13 1x4gA1 GLU 98 HB3 -0.01 0.09 -0.03 -0.04 1.99 2.01 1x4gA1 GLU 98 HG2 -0.04 -0.00 -0.01 -0.04 2.34 2.25 1x4gA1 GLU 98 HG3 -0.02 -0.01 -0.03 -0.04 2.34 2.24 1x4gA1 SER 99 H 0.01 0.03 0.14 -0.55 8.46 8.10 1x4gA1 SER 99 HA 0.00 0.12 0.36 -0.75 4.49 4.21 1x4gA1 SER 99 HB2 0.02 -0.08 0.09 -0.04 3.95 3.94 1x4gA1 SER 99 HB3 0.01 0.07 -0.14 -0.04 3.93 3.83 1x4gA1 PRO 100 HA -0.01 0.05 0.40 -0.51 4.44 4.37 1x4gA1 PRO 100 HB2 -0.01 -0.01 -0.09 -0.04 2.28 2.14 1x4gA1 PRO 100 HB3 -0.01 0.06 0.04 -0.04 2.02 2.07 1x4gA1 PRO 100 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 1x4gA1 PRO 100 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 1x4gA1 PRO 100 HD2 -0.00 0.05 0.15 -0.04 3.68 3.84 1x4gA1 PRO 100 HD3 -0.01 0.18 0.15 -0.04 3.65 3.93 1x4gA1 ASP 101 H -0.00 0.18 0.21 -0.55 8.40 8.24 1x4gA1 ASP 101 HA 0.00 0.10 0.47 -0.75 4.63 4.45 1x4gA1 ASP 101 HB2 0.00 -0.01 -0.02 -0.04 2.71 2.64 1x4gA1 ASP 101 HB3 0.00 0.02 0.06 -0.04 2.70 2.74 1x4gA1 MET 102 H -0.00 0.14 0.06 -0.55 8.47 8.11 1x4gA1 MET 102 HA -0.00 0.15 0.85 -0.75 4.52 4.76 1x4gA1 MET 102 HB2 -0.00 -0.03 -0.12 -0.04 2.15 1.96 1x4gA1 MET 102 HB3 -0.00 0.03 -0.01 -0.04 2.03 2.00 1x4gA1 MET 102 HG2 -0.00 -0.05 -0.02 -0.04 2.63 2.52 1x4gA1 MET 102 HG3 -0.00 0.03 -0.00 -0.04 2.56 2.55 1x4gA1 MET 102 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.03 1x4gA1 THR 103 H -0.00 0.07 0.03 -0.55 8.28 7.82 1x4gA1 THR 103 HA -0.01 0.14 0.57 -0.75 4.39 4.33 1x4gA1 THR 103 HB -0.01 -0.12 -0.10 -0.04 4.32 4.05 1x4gA1 THR 103 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.05 1x4gA1 SER 104 H -0.00 0.04 0.05 -0.55 8.46 8.00 1x4gA1 SER 104 HA -0.00 -0.08 0.40 -0.75 4.49 4.06 1x4gA1 SER 104 HB2 -0.00 0.05 -0.39 -0.04 3.95 3.56 1x4gA1 SER 104 HB3 -0.00 0.05 0.07 -0.04 3.93 4.01 1x4gA1 GLY 105 H -0.00 0.01 0.04 -0.55 8.43 7.93 1x4gA1 GLY 105 HA2 -0.01 -0.01 0.39 -0.51 4.01 3.88 1x4gA1 GLY 105 HA3 -0.01 0.25 0.91 -0.51 4.01 4.65 1x4gA1 PRO 106 HA -0.01 0.08 0.40 -0.51 4.44 4.39 1x4gA1 PRO 106 HB2 -0.01 0.07 0.08 -0.04 2.28 2.38 1x4gA1 PRO 106 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 1x4gA1 PRO 106 HG2 -0.01 0.06 -0.01 -0.04 2.03 2.03 1x4gA1 PRO 106 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 1x4gA1 PRO 106 HD2 -0.01 0.12 0.20 -0.04 3.68 3.96 1x4gA1 PRO 106 HD3 -0.01 0.02 0.19 -0.04 3.65 3.81 1x4gA1 SER 107 H -0.01 0.22 0.21 -0.55 8.46 8.33 1x4gA1 SER 107 HA -0.01 0.11 0.51 -0.75 4.49 4.35 1x4gA1 SER 107 HB2 -0.01 0.08 -0.35 -0.04 3.95 3.62 1x4gA1 SER 107 HB3 -0.01 -0.02 -0.09 -0.04 3.93 3.77 1x4gA1 SER 108 H -0.01 0.29 0.19 -0.55 8.46 8.38 1x4gA1 SER 108 HA -0.01 0.10 0.56 -0.75 4.49 4.39 1x4gA1 SER 108 HB2 -0.01 -0.04 -0.32 -0.04 3.95 3.54 1x4gA1 SER 108 HB3 -0.01 0.02 -0.10 -0.04 3.93 3.80 1x4gA1 GLY 109 H -0.01 0.27 0.06 -0.55 8.43 8.20 1x4gA1 GLY 109 HA2 -0.01 0.11 0.22 -0.51 4.01 3.82 1x4gA1 GLY 109 HA3 -0.01 0.13 0.25 -0.51 4.01 3.87