============================================================================= 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. TYR 10 0.840 20.849 38.229 44.451 -99.200 -91.000 HIS 13 0.900 31.200 39.371 39.966 -99.200 -91.000 PHE 22 1.000 26.486 44.583 36.548 -99.200 -91.000 TYR 26 0.840 15.043 35.434 41.506 -99.200 -91.000 PHE 30 1.000 6.376 38.533 40.590 -99.200 -91.000 HIS 31 0.900 -0.437 34.208 38.638 -99.200 -91.000 HIS 51 0.900 12.307 44.837 33.191 -99.200 -91.000 PHE 56 1.000 5.068 30.657 32.834 -99.200 -91.000 TRP 60 1.040 0.962 26.833 36.520 -99.200 -91.000 TRP6 60 1.020 1.389 26.619 34.217 -99.200 -91.000 PHE 62 1.000 3.577 35.554 35.938 -99.200 -91.000 TYR 63 0.840 11.991 33.109 36.594 -99.200 -91.000 TYR 66 0.840 12.568 44.820 38.245 -99.200 -91.000 TYR 67 0.840 20.179 43.367 34.894 -99.200 -91.000 PHE 70 1.000 26.272 47.293 44.700 -99.200 -91.000 TYR 78 0.840 23.984 50.858 47.135 -99.200 -91.000 HIS 84 0.900 2.045 41.009 43.478 -99.200 -91.000 TRP 95 1.040 23.657 44.140 49.426 -99.200 -91.000 TRP6 95 1.020 25.670 45.363 49.411 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xh3B1 ILE 1 HA 0.02 -0.10 0.21 -0.75 4.18 3.56 1xh3B1 ILE 1 HB -0.01 -0.02 -0.02 -0.04 1.89 1.79 1xh3B1 ILE 1 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.45 1xh3B1 ILE 1 HG13 -0.00 -0.01 0.01 -0.04 1.21 1.17 1xh3B1 ILE 1 HG23 0.02 0.02 -0.07 -0.04 0.93 0.87 1xh3B1 ILE 1 HD13 0.01 -0.01 0.04 -0.04 0.88 0.88 1xh3B1 GLN 2 H 0.06 0.07 0.12 -0.55 8.47 8.17 1xh3B1 GLN 2 HA 0.17 0.22 0.81 -0.75 4.36 4.81 1xh3B1 GLN 2 HB2 0.10 -0.06 0.06 -0.04 2.15 2.20 1xh3B1 GLN 2 HB3 0.18 0.09 0.16 -0.04 2.02 2.40 1xh3B1 GLN 2 HG2 0.11 0.07 -0.15 -0.04 2.40 2.39 1xh3B1 GLN 2 HG3 0.06 -0.06 -0.10 -0.04 2.39 2.24 1xh3B1 GLN 2 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 1xh3B1 GLN 2 HE22 0.05 0.01 -0.02 -0.04 7.69 7.69 1xh3B1 ARG 3 H 0.26 0.65 0.39 -0.55 8.46 9.21 1xh3B1 ARG 3 HA 0.11 0.11 0.94 -0.75 4.34 4.75 1xh3B1 ARG 3 HB2 0.19 -0.12 0.05 -0.04 1.90 1.98 1xh3B1 ARG 3 HB3 0.11 0.32 0.09 -0.04 1.80 2.28 1xh3B1 ARG 3 HG2 0.07 -0.01 -0.00 -0.04 1.67 1.69 1xh3B1 ARG 3 HG3 0.08 0.00 -0.44 -0.04 1.67 1.27 1xh3B1 ARG 3 HD2 0.07 0.04 -0.09 -0.04 3.22 3.20 1xh3B1 ARG 3 HD3 0.05 -0.05 -0.06 -0.04 3.22 3.11 1xh3B1 THR 4 H 0.08 0.14 0.14 -0.55 8.28 8.09 1xh3B1 THR 4 HA 0.03 0.08 0.54 -0.75 4.39 4.29 1xh3B1 THR 4 HB 0.08 -0.02 0.03 -0.04 4.32 4.37 1xh3B1 THR 4 HG23 0.04 0.02 -0.12 -0.04 1.22 1.12 1xh3B1 PRO 5 HA 0.11 0.21 0.49 -0.51 4.44 4.74 1xh3B1 PRO 5 HB2 -0.11 0.08 -0.11 -0.04 2.28 2.10 1xh3B1 PRO 5 HB3 -0.31 -0.01 0.00 -0.04 2.02 1.66 1xh3B1 PRO 5 HG2 -0.12 0.01 -0.02 -0.04 2.03 1.86 1xh3B1 PRO 5 HG3 -0.34 0.02 -0.06 -0.04 2.03 1.60 1xh3B1 PRO 5 HD2 -0.09 0.02 0.13 -0.04 3.68 3.70 1xh3B1 PRO 5 HD3 -0.67 0.15 0.13 -0.04 3.65 3.22 1xh3B1 LYS 6 H 0.08 0.56 0.34 -0.55 8.42 8.84 1xh3B1 LYS 6 HA 0.04 0.10 0.72 -0.75 4.32 4.43 1xh3B1 LYS 6 HB2 0.05 -0.08 0.01 -0.04 1.87 1.82 1xh3B1 LYS 6 HB3 0.06 -0.02 0.03 -0.04 1.79 1.81 1xh3B1 LYS 6 HG2 0.04 0.02 0.02 -0.04 1.46 1.51 1xh3B1 LYS 6 HG3 0.06 0.12 0.04 -0.04 1.46 1.63 1xh3B1 LYS 6 HD2 0.05 -0.03 -0.05 -0.04 1.69 1.61 1xh3B1 LYS 6 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.66 1xh3B1 LYS 6 HE2 0.05 0.08 -0.05 -0.04 2.99 3.03 1xh3B1 LYS 6 HE3 0.05 -0.08 -0.13 -0.04 2.99 2.78 1xh3B1 ILE 7 H 0.05 0.23 0.11 -0.55 8.25 8.10 1xh3B1 ILE 7 HA 0.06 0.34 1.03 -0.75 4.18 4.86 1xh3B1 ILE 7 HB 0.04 -0.03 0.02 -0.04 1.89 1.88 1xh3B1 ILE 7 HG12 -0.03 0.01 -0.23 -0.04 1.49 1.20 1xh3B1 ILE 7 HG13 -0.01 -0.04 -0.88 -0.04 1.21 0.25 1xh3B1 ILE 7 HG23 0.05 -0.01 -0.23 -0.04 0.93 0.70 1xh3B1 ILE 7 HD13 -0.01 0.00 -0.14 -0.04 0.88 0.69 1xh3B1 GLN 8 H 0.21 0.65 0.29 -0.55 8.47 9.07 1xh3B1 GLN 8 HA 0.18 0.15 0.82 -0.75 4.36 4.76 1xh3B1 GLN 8 HB2 0.36 -0.04 0.06 -0.04 2.15 2.49 1xh3B1 GLN 8 HB3 0.20 0.03 -0.05 -0.04 2.02 2.16 1xh3B1 GLN 8 HG2 0.10 0.08 -0.02 -0.04 2.40 2.52 1xh3B1 GLN 8 HG3 0.16 -0.04 -0.26 -0.04 2.39 2.21 1xh3B1 GLN 8 HE21 0.01 -0.00 -0.07 -0.04 6.97 6.87 1xh3B1 GLN 8 HE22 0.16 -0.01 -0.11 -0.04 7.69 7.68 1xh3B1 VAL 9 H 0.27 0.25 0.14 -0.55 8.24 8.35 1xh3B1 VAL 9 HA 0.11 0.38 1.09 -0.75 4.13 4.95 1xh3B1 VAL 9 HB 0.26 0.02 -0.08 -0.04 2.12 2.28 1xh3B1 VAL 9 HG13 0.07 -0.01 -0.19 -0.04 0.97 0.80 1xh3B1 VAL 9 HG23 0.11 0.02 -0.21 -0.04 0.95 0.82 1xh3B1 TYR 10 H -0.23 0.62 0.36 -0.55 8.29 8.48 1xh3B1 TYR 10 HA 0.48 0.10 0.71 -0.75 4.56 5.09 1xh3B1 TYR 10 HB2 0.17 0.09 0.05 -0.04 3.06 3.33 1xh3B1 TYR 10 HB3 0.18 0.10 -0.31 -0.04 2.98 2.91 1xh3B1 TYR 10 HD2 0.07 0.06 -0.51 -0.04 7.15 6.73 1xh3B1 TYR 10 HE2 0.04 -0.01 -0.17 -0.04 6.85 6.68 1xh3B1 SER 11 H 0.42 0.21 0.16 -0.55 8.46 8.71 1xh3B1 SER 11 HA -0.13 0.26 1.14 -0.75 4.49 4.99 1xh3B1 SER 11 HB2 0.23 -0.06 0.15 -0.04 3.95 4.22 1xh3B1 SER 11 HB3 0.12 -0.10 0.05 -0.04 3.93 3.97 1xh3B1 ARG 12 H 0.05 0.44 0.33 -0.55 8.46 8.73 1xh3B1 ARG 12 HA -0.03 0.08 0.47 -0.75 4.34 4.11 1xh3B1 ARG 12 HB2 -0.10 -0.01 0.09 -0.04 1.90 1.83 1xh3B1 ARG 12 HB3 -0.13 -0.14 0.16 -0.04 1.80 1.66 1xh3B1 ARG 12 HG2 -0.86 0.04 -0.25 -0.04 1.67 0.56 1xh3B1 ARG 12 HG3 -0.28 0.01 0.01 -0.04 1.67 1.36 1xh3B1 ARG 12 HD2 -0.24 -0.02 -0.06 -0.04 3.22 2.86 1xh3B1 ARG 12 HD3 -0.29 0.01 -0.06 -0.04 3.22 2.84 1xh3B1 HIS 13 H 0.10 -0.00 0.00 -0.55 8.41 7.97 1xh3B1 HIS 13 HA 0.08 0.22 0.83 -0.75 4.63 5.01 1xh3B1 HIS 13 HB2 0.08 -0.02 0.01 -0.04 3.26 3.30 1xh3B1 HIS 13 HB3 0.06 0.10 0.07 -0.04 3.20 3.39 1xh3B1 HIS 13 HD2 0.14 -0.04 0.01 -0.04 6.97 7.03 1xh3B1 HIS 13 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.67 1xh3B1 PRO 14 HA 0.17 0.03 0.52 -0.51 4.44 4.65 1xh3B1 PRO 14 HB2 0.09 0.01 -0.01 -0.04 2.28 2.33 1xh3B1 PRO 14 HB3 0.09 0.04 0.07 -0.04 2.02 2.19 1xh3B1 PRO 14 HG2 0.08 0.02 0.07 -0.04 2.03 2.16 1xh3B1 PRO 14 HG3 0.09 0.06 0.07 -0.04 2.03 2.21 1xh3B1 PRO 14 HD2 0.17 0.07 0.19 -0.04 3.68 4.07 1xh3B1 PRO 14 HD3 0.16 0.17 0.16 -0.04 3.65 4.10 1xh3B1 ALA 15 H 0.23 0.10 0.20 -0.55 8.40 8.38 1xh3B1 ALA 15 HA 0.16 0.08 0.41 -0.75 4.34 4.23 1xh3B1 ALA 15 HB3 0.46 -0.01 0.07 -0.04 1.41 1.88 1xh3B1 GLU 16 H 0.04 0.31 0.15 -0.55 8.60 8.55 1xh3B1 GLU 16 HA 0.04 0.08 0.69 -0.75 4.29 4.35 1xh3B1 GLU 16 HB2 0.01 0.00 0.08 -0.04 2.09 2.14 1xh3B1 GLU 16 HB3 0.01 0.02 -0.00 -0.04 1.99 1.98 1xh3B1 GLU 16 HG2 0.03 0.01 -0.09 -0.04 2.34 2.25 1xh3B1 GLU 16 HG3 0.05 0.12 -0.49 -0.04 2.34 1.97 1xh3B1 ASN 17 H 0.03 0.11 0.02 -0.55 8.53 8.14 1xh3B1 ASN 17 HA 0.03 0.18 0.19 -0.75 4.76 4.40 1xh3B1 ASN 17 HB2 0.02 0.01 0.08 -0.04 2.88 2.96 1xh3B1 ASN 17 HB3 0.03 -0.04 0.02 -0.04 2.79 2.75 1xh3B1 ASN 17 HD21 0.04 0.06 -0.11 -0.04 7.03 6.98 1xh3B1 ASN 17 HD22 0.03 0.02 -0.02 -0.04 7.74 7.73 1xh3B1 GLY 18 H -0.02 0.68 0.28 -0.55 8.43 8.82 1xh3B1 GLY 18 HA2 -0.02 -0.04 0.32 -0.51 4.01 3.76 1xh3B1 GLY 18 HA3 -0.01 0.04 0.45 -0.51 4.01 3.98 1xh3B1 LYS 19 H -0.05 0.54 -0.20 -0.55 8.42 8.14 1xh3B1 LYS 19 HA -0.05 0.08 0.94 -0.75 4.32 4.54 1xh3B1 LYS 19 HB2 -0.03 0.03 0.12 -0.04 1.87 1.95 1xh3B1 LYS 19 HB3 -0.03 0.01 0.04 -0.04 1.79 1.76 1xh3B1 LYS 19 HG2 -0.02 0.01 -0.26 -0.04 1.46 1.15 1xh3B1 LYS 19 HG3 -0.01 0.06 -0.25 -0.04 1.46 1.22 1xh3B1 LYS 19 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.60 1xh3B1 LYS 19 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1xh3B1 LYS 19 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1xh3B1 LYS 19 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1xh3B1 SER 20 H -0.06 0.09 0.15 -0.55 8.46 8.09 1xh3B1 SER 20 HA -0.17 0.08 0.47 -0.75 4.49 4.12 1xh3B1 SER 20 HB2 -0.07 -0.02 0.11 -0.04 3.95 3.93 1xh3B1 SER 20 HB3 -0.05 -0.02 0.07 -0.04 3.93 3.89 1xh3B1 ASN 21 H -0.19 0.46 0.47 -0.55 8.53 8.72 1xh3B1 ASN 21 HA 0.18 0.08 0.69 -0.75 4.76 4.96 1xh3B1 ASN 21 HB2 -0.16 0.20 -0.24 -0.04 2.88 2.64 1xh3B1 ASN 21 HB3 -0.23 -0.04 -0.00 -0.04 2.79 2.48 1xh3B1 ASN 21 HD21 0.21 0.39 -0.30 -0.04 7.03 7.28 1xh3B1 ASN 21 HD22 0.06 -0.03 -0.13 -0.04 7.74 7.60 1xh3B1 PHE 22 H 0.31 0.12 0.27 -0.55 8.34 8.49 1xh3B1 PHE 22 HA 0.10 0.24 0.89 -0.75 4.62 5.10 1xh3B1 PHE 22 HB2 -0.05 -0.09 0.11 -0.04 3.15 3.08 1xh3B1 PHE 22 HB3 -0.04 0.07 -0.11 -0.04 3.06 2.94 1xh3B1 PHE 22 HD2 0.11 -0.04 -0.26 -0.04 7.28 7.04 1xh3B1 PHE 22 HE2 0.11 0.01 -0.10 -0.04 7.38 7.35 1xh3B1 PHE 22 HZ 0.06 0.01 -0.05 -0.04 7.32 7.30 1xh3B1 LEU 23 H -0.19 0.76 0.27 -0.55 8.37 8.67 1xh3B1 LEU 23 HA -0.81 0.15 0.82 -0.75 4.35 3.76 1xh3B1 LEU 23 HB2 -2.49 -0.05 -0.06 -0.04 1.64 -1.00 1xh3B1 LEU 23 HB3 -0.71 0.01 0.08 -0.04 1.64 0.98 1xh3B1 LEU 23 HG -0.51 0.05 -0.32 -0.04 1.64 0.82 1xh3B1 LEU 23 HD13 -1.17 0.01 -0.10 -0.04 0.93 -0.37 1xh3B1 LEU 23 HD23 -0.56 -0.02 -0.10 -0.04 0.89 0.17 1xh3B1 ASN 24 H -0.51 0.78 0.41 -0.55 8.53 8.66 1xh3B1 ASN 24 HA -0.12 0.28 0.97 -0.75 4.76 5.14 1xh3B1 ASN 24 HB2 -1.29 0.10 0.01 -0.04 2.88 1.66 1xh3B1 ASN 24 HB3 -0.64 -0.02 -0.14 -0.04 2.79 1.94 1xh3B1 ASN 24 HD21 -0.14 -0.04 -0.18 -0.04 7.03 6.63 1xh3B1 ASN 24 HD22 -0.28 0.07 -0.32 -0.04 7.74 7.17 1xh3B1 CYS 25 H 0.04 0.72 0.30 -0.55 8.50 9.01 1xh3B1 CYS 25 HA 0.05 0.31 0.93 -0.75 4.58 5.12 1xh3B1 CYS 25 HB2 -0.01 -0.03 -0.07 -0.04 2.97 2.81 1xh3B1 CYS 25 HB3 0.06 -0.05 0.10 -0.04 2.97 3.03 1xh3B1 TYR 26 H 0.36 0.66 0.25 -0.55 8.29 9.01 1xh3B1 TYR 26 HA 0.22 0.23 1.09 -0.75 4.56 5.35 1xh3B1 TYR 26 HB2 0.35 -0.03 0.00 -0.04 3.06 3.34 1xh3B1 TYR 26 HB3 0.31 -0.05 0.16 -0.04 2.98 3.35 1xh3B1 TYR 26 HD2 0.15 -0.01 -0.13 -0.04 7.15 7.12 1xh3B1 TYR 26 HE2 0.08 -0.03 -0.18 -0.04 6.85 6.68 1xh3B1 VAL 27 H 0.09 0.64 0.35 -0.55 8.24 8.77 1xh3B1 VAL 27 HA -0.02 0.41 1.07 -0.75 4.13 4.84 1xh3B1 VAL 27 HB -0.13 0.02 0.00 -0.04 2.12 1.97 1xh3B1 VAL 27 HG13 -0.07 -0.00 -0.16 -0.04 0.97 0.70 1xh3B1 VAL 27 HG23 0.15 -0.01 0.01 -0.04 0.95 1.06 1xh3B1 SER 28 H 0.07 0.56 0.32 -0.55 8.46 8.87 1xh3B1 SER 28 HA 0.11 0.29 1.06 -0.75 4.49 5.20 1xh3B1 SER 28 HB2 -0.01 -0.05 0.05 -0.04 3.95 3.90 1xh3B1 SER 28 HB3 -0.58 0.02 -0.31 -0.04 3.93 3.01 1xh3B1 GLY 29 H 0.03 0.25 0.09 -0.55 8.43 8.25 1xh3B1 GLY 29 HA2 0.04 -0.06 0.26 -0.51 4.01 3.74 1xh3B1 GLY 29 HA3 0.07 0.05 0.36 -0.51 4.01 3.98 1xh3B1 PHE 30 H -0.19 0.20 -0.24 -0.55 8.34 7.55 1xh3B1 PHE 30 HA 0.01 0.29 0.38 -0.75 4.62 4.54 1xh3B1 PHE 30 HB2 -0.49 0.11 -0.01 -0.04 3.15 2.72 1xh3B1 PHE 30 HB3 -0.22 -0.07 -0.27 -0.04 3.06 2.45 1xh3B1 PHE 30 HD2 0.02 0.16 -0.27 -0.04 7.28 7.15 1xh3B1 PHE 30 HE2 0.00 0.13 -0.29 -0.04 7.38 7.19 1xh3B1 PHE 30 HZ 0.06 -0.02 -0.24 -0.04 7.32 7.08 1xh3B1 HIS 31 H 0.35 0.63 0.32 -0.55 8.41 9.16 1xh3B1 HIS 31 HA 0.42 -0.03 0.41 -0.75 4.63 4.68 1xh3B1 HIS 31 HB2 0.08 0.01 -0.29 -0.04 3.26 3.03 1xh3B1 HIS 31 HB3 0.13 0.02 0.08 -0.04 3.20 3.38 1xh3B1 HIS 31 HD2 -0.21 0.15 -0.08 -0.04 6.97 6.78 1xh3B1 HIS 31 HE1 0.06 -0.05 0.03 -0.04 7.75 7.75 1xh3B1 PRO 32 HA -0.21 0.13 0.35 -0.51 4.44 4.20 1xh3B1 PRO 32 HB2 0.01 -0.12 0.16 -0.04 2.28 2.28 1xh3B1 PRO 32 HB3 0.13 0.10 0.14 -0.04 2.02 2.35 1xh3B1 PRO 32 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.01 1xh3B1 PRO 32 HG3 0.04 0.06 0.10 -0.04 2.03 2.18 1xh3B1 PRO 32 HD2 0.10 0.04 0.32 -0.04 3.68 4.10 1xh3B1 PRO 32 HD3 0.18 0.15 0.27 -0.04 3.65 4.20 1xh3B1 SER 33 H -0.23 0.10 0.13 -0.55 8.46 7.92 1xh3B1 SER 33 HA -0.18 0.15 0.19 -0.75 4.49 3.90 1xh3B1 SER 33 HB2 -0.62 0.02 0.02 -0.04 3.95 3.33 1xh3B1 SER 33 HB3 -2.32 0.03 0.05 -0.04 3.93 1.65 1xh3B1 ASP 34 H -0.04 -0.02 -0.10 -0.55 8.40 7.69 1xh3B1 ASP 34 HA -0.03 0.06 0.42 -0.75 4.63 4.33 1xh3B1 ASP 34 HB2 -0.05 -0.05 0.07 -0.04 2.71 2.64 1xh3B1 ASP 34 HB3 -0.05 0.03 -0.05 -0.04 2.70 2.59 1xh3B1 ILE 35 H -0.02 0.28 0.24 -0.55 8.25 8.20 1xh3B1 ILE 35 HA -0.03 0.13 0.70 -0.75 4.18 4.23 1xh3B1 ILE 35 HB -0.26 0.13 -0.36 -0.04 1.89 1.36 1xh3B1 ILE 35 HG12 -0.29 -0.01 -0.18 -0.04 1.49 0.97 1xh3B1 ILE 35 HG13 -0.20 0.10 0.08 -0.04 1.21 1.14 1xh3B1 ILE 35 HG23 -0.12 -0.01 -0.13 -0.04 0.93 0.64 1xh3B1 ILE 35 HD13 -1.02 -0.02 -0.12 -0.04 0.88 -0.33 1xh3B1 GLU 36 H -0.10 0.71 0.33 -0.55 8.60 9.00 1xh3B1 GLU 36 HA -0.12 0.15 0.91 -0.75 4.29 4.48 1xh3B1 GLU 36 HB2 -0.07 -0.00 -0.00 -0.04 2.09 1.97 1xh3B1 GLU 36 HB3 -0.08 -0.09 0.17 -0.04 1.99 1.95 1xh3B1 GLU 36 HG2 -0.09 -0.01 -0.19 -0.04 2.34 2.01 1xh3B1 GLU 36 HG3 -0.07 0.04 0.02 -0.04 2.34 2.29 1xh3B1 VAL 37 H -0.32 0.29 0.15 -0.55 8.24 7.80 1xh3B1 VAL 37 HA -0.28 0.34 0.98 -0.75 4.13 4.41 1xh3B1 VAL 37 HB -1.79 -0.02 0.05 -0.04 2.12 0.32 1xh3B1 VAL 37 HG13 -0.43 -0.01 -0.20 -0.04 0.97 0.29 1xh3B1 VAL 37 HG23 -0.43 -0.01 -0.28 -0.04 0.95 0.19 1xh3B1 ASP 38 H -0.16 0.60 0.29 -0.55 8.40 8.58 1xh3B1 ASP 38 HA -0.10 0.19 0.81 -0.75 4.63 4.77 1xh3B1 ASP 38 HB2 -0.06 -0.04 0.01 -0.04 2.71 2.58 1xh3B1 ASP 38 HB3 -0.04 0.05 0.02 -0.04 2.70 2.70 1xh3B1 LEU 39 H -0.03 0.20 0.16 -0.55 8.37 8.15 1xh3B1 LEU 39 HA -0.02 0.26 0.96 -0.75 4.35 4.79 1xh3B1 LEU 39 HB2 -0.02 -0.04 0.08 -0.04 1.64 1.62 1xh3B1 LEU 39 HB3 -0.04 0.04 -0.00 -0.04 1.64 1.59 1xh3B1 LEU 39 HG -0.01 -0.05 -0.16 -0.04 1.64 1.38 1xh3B1 LEU 39 HD13 -0.05 0.01 -0.23 -0.04 0.93 0.62 1xh3B1 LEU 39 HD23 -0.06 0.02 -0.16 -0.04 0.89 0.64 1xh3B1 LEU 40 H 0.03 0.71 0.30 -0.55 8.37 8.87 1xh3B1 LEU 40 HA 0.01 0.31 0.75 -0.75 4.35 4.66 1xh3B1 LEU 40 HB2 0.02 -0.09 -0.18 -0.04 1.64 1.35 1xh3B1 LEU 40 HB3 -0.00 -0.09 -0.40 -0.04 1.64 1.10 1xh3B1 LEU 40 HG -0.00 0.01 -0.44 -0.04 1.64 1.17 1xh3B1 LEU 40 HD13 -0.00 0.01 -0.28 -0.04 0.93 0.62 1xh3B1 LEU 40 HD23 -0.01 0.04 -0.51 -0.04 0.89 0.37 1xh3B1 LYS 41 H -0.01 0.79 0.15 -0.55 8.42 8.79 1xh3B1 LYS 41 HA -0.36 0.27 0.95 -0.75 4.32 4.42 1xh3B1 LYS 41 HB2 0.09 -0.01 -0.05 -0.04 1.87 1.86 1xh3B1 LYS 41 HB3 -0.01 0.06 0.12 -0.04 1.79 1.92 1xh3B1 LYS 41 HG2 -0.12 0.00 -0.19 -0.04 1.46 1.11 1xh3B1 LYS 41 HG3 -0.46 -0.01 -0.02 -0.04 1.46 0.92 1xh3B1 LYS 41 HD2 0.21 -0.01 -0.04 -0.04 1.69 1.81 1xh3B1 LYS 41 HD3 0.05 0.01 -0.03 -0.04 1.68 1.67 1xh3B1 LYS 41 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1xh3B1 LYS 41 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1xh3B1 ASN 42 H -0.20 0.88 0.27 -0.55 8.53 8.93 1xh3B1 ASN 42 HA -0.06 0.02 0.34 -0.75 4.76 4.31 1xh3B1 ASN 42 HB2 -0.06 0.12 0.01 -0.04 2.88 2.91 1xh3B1 ASN 42 HB3 -0.04 0.03 0.19 -0.04 2.79 2.93 1xh3B1 ASN 42 HD21 -0.10 -0.06 0.00 -0.04 7.03 6.83 1xh3B1 ASN 42 HD22 -0.07 0.08 -0.11 -0.04 7.74 7.60 1xh3B1 GLY 43 H -0.04 0.06 -0.46 -0.55 8.43 7.44 1xh3B1 GLY 43 HA2 -0.01 -0.02 0.11 -0.51 4.01 3.58 1xh3B1 GLY 43 HA3 -0.01 0.12 0.30 -0.51 4.01 3.91 1xh3B1 GLU 44 H -0.03 0.50 -0.47 -0.55 8.60 8.05 1xh3B1 GLU 44 HA -0.01 0.13 0.76 -0.75 4.29 4.41 1xh3B1 GLU 44 HB2 -0.02 0.16 0.09 -0.04 2.09 2.28 1xh3B1 GLU 44 HB3 -0.01 0.07 -0.11 -0.04 1.99 1.90 1xh3B1 GLU 44 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.26 1xh3B1 GLU 44 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.29 1xh3B1 ARG 45 H -0.01 0.13 0.11 -0.55 8.46 8.15 1xh3B1 ARG 45 HA -0.01 0.12 0.40 -0.75 4.34 4.10 1xh3B1 ARG 45 HB2 -0.01 -0.01 0.07 -0.04 1.90 1.90 1xh3B1 ARG 45 HB3 -0.01 -0.04 0.11 -0.04 1.80 1.82 1xh3B1 ARG 45 HG2 -0.00 0.01 -0.41 -0.04 1.67 1.22 1xh3B1 ARG 45 HG3 -0.01 0.03 0.05 -0.04 1.67 1.69 1xh3B1 ARG 45 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1xh3B1 ARG 45 HD3 -0.01 -0.05 -0.03 -0.04 3.22 3.09 1xh3B1 ILE 46 H 0.01 0.72 0.39 -0.55 8.25 8.81 1xh3B1 ILE 46 HA 0.02 0.06 0.75 -0.75 4.18 4.25 1xh3B1 ILE 46 HB 0.01 -0.01 0.05 -0.04 1.89 1.91 1xh3B1 ILE 46 HG12 0.07 -0.00 -0.06 -0.04 1.49 1.46 1xh3B1 ILE 46 HG13 0.05 0.06 -0.15 -0.04 1.21 1.13 1xh3B1 ILE 46 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.77 1xh3B1 ILE 46 HD13 0.12 -0.01 -0.27 -0.04 0.88 0.68 1xh3B1 GLU 47 H 0.01 0.09 0.15 -0.55 8.60 8.30 1xh3B1 GLU 47 HA 0.00 0.13 0.16 -0.75 4.29 3.84 1xh3B1 GLU 47 HB2 0.00 0.01 0.15 -0.04 2.09 2.21 1xh3B1 GLU 47 HB3 0.00 -0.01 0.11 -0.04 1.99 2.06 1xh3B1 GLU 47 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 1xh3B1 GLU 47 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 1xh3B1 LYS 48 H -0.00 0.02 0.02 -0.55 8.42 7.91 1xh3B1 LYS 48 HA -0.00 0.23 0.22 -0.75 4.32 4.02 1xh3B1 LYS 48 HB2 -0.00 -0.07 0.15 -0.04 1.87 1.91 1xh3B1 LYS 48 HB3 -0.01 0.01 0.22 -0.04 1.79 1.97 1xh3B1 LYS 48 HG2 -0.00 0.06 0.02 -0.04 1.46 1.50 1xh3B1 LYS 48 HG3 -0.00 -0.02 -0.05 -0.04 1.46 1.34 1xh3B1 LYS 48 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 1xh3B1 LYS 48 HD3 -0.00 0.00 0.05 -0.04 1.68 1.68 1xh3B1 LYS 48 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1xh3B1 LYS 48 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1xh3B1 VAL 49 H 0.00 0.35 -0.12 -0.55 8.24 7.92 1xh3B1 VAL 49 HA -0.06 0.02 0.19 -0.75 4.13 3.53 1xh3B1 VAL 49 HB 0.06 0.06 0.12 -0.04 2.12 2.31 1xh3B1 VAL 49 HG13 0.09 0.01 -0.10 -0.04 0.97 0.93 1xh3B1 VAL 49 HG23 -0.00 -0.04 -0.11 -0.04 0.95 0.75 1xh3B1 GLU 50 H -0.34 0.50 0.44 -0.55 8.60 8.65 1xh3B1 GLU 50 HA -0.17 0.20 1.02 -0.75 4.29 4.58 1xh3B1 GLU 50 HB2 -1.05 -0.03 0.13 -0.04 2.09 1.11 1xh3B1 GLU 50 HB3 -0.40 -0.01 0.17 -0.04 1.99 1.71 1xh3B1 GLU 50 HG2 -0.14 0.02 0.05 -0.04 2.34 2.24 1xh3B1 GLU 50 HG3 -0.16 0.11 0.01 -0.04 2.34 2.26 1xh3B1 HIS 51 H -0.45 0.25 0.28 -0.55 8.41 7.94 1xh3B1 HIS 51 HA -0.20 0.27 0.97 -0.75 4.63 4.91 1xh3B1 HIS 51 HB2 -0.78 -0.01 0.11 -0.04 3.26 2.54 1xh3B1 HIS 51 HB3 -1.18 -0.01 -0.07 -0.04 3.20 1.90 1xh3B1 HIS 51 HD2 -0.11 0.03 -0.04 -0.04 6.97 6.80 1xh3B1 HIS 51 HE1 -0.04 -0.06 0.01 -0.04 7.75 7.62 1xh3B1 SER 52 H 0.09 0.40 0.33 -0.55 8.46 8.74 1xh3B1 SER 52 HA 0.04 0.07 0.60 -0.75 4.49 4.45 1xh3B1 SER 52 HB2 0.10 0.05 0.18 -0.04 3.95 4.23 1xh3B1 SER 52 HB3 0.12 -0.00 0.18 -0.04 3.93 4.19 1xh3B1 ASP 53 H 0.02 0.07 0.19 -0.55 8.40 8.14 1xh3B1 ASP 53 HA 0.03 0.10 0.72 -0.75 4.63 4.73 1xh3B1 ASP 53 HB2 0.01 -0.02 0.09 -0.04 2.71 2.75 1xh3B1 ASP 53 HB3 0.01 0.05 0.06 -0.04 2.70 2.78 1xh3B1 LEU 54 H 0.04 0.08 0.18 -0.55 8.37 8.13 1xh3B1 LEU 54 HA 0.01 0.09 0.36 -0.75 4.35 4.07 1xh3B1 LEU 54 HB2 0.02 -0.00 0.16 -0.04 1.64 1.77 1xh3B1 LEU 54 HB3 0.04 -0.05 0.14 -0.04 1.64 1.73 1xh3B1 LEU 54 HG 0.15 0.05 -0.20 -0.04 1.64 1.60 1xh3B1 LEU 54 HD13 -0.13 0.02 0.03 -0.04 0.93 0.81 1xh3B1 LEU 54 HD23 -0.21 -0.02 -0.02 -0.04 0.89 0.59 1xh3B1 SER 55 H -0.20 0.37 0.39 -0.55 8.46 8.47 1xh3B1 SER 55 HA -0.10 0.12 0.70 -0.75 4.49 4.46 1xh3B1 SER 55 HB2 -0.17 0.08 -0.13 -0.04 3.95 3.68 1xh3B1 SER 55 HB3 -0.69 -0.02 0.02 -0.04 3.93 3.21 1xh3B1 PHE 56 H -0.56 0.25 0.21 -0.55 8.34 7.68 1xh3B1 PHE 56 HA -0.16 0.11 0.79 -0.75 4.62 4.61 1xh3B1 PHE 56 HB2 -0.28 0.07 -0.29 -0.04 3.15 2.60 1xh3B1 PHE 56 HB3 -0.44 0.02 -0.32 -0.04 3.06 2.28 1xh3B1 PHE 56 HD2 0.00 0.10 -0.25 -0.04 7.28 7.10 1xh3B1 PHE 56 HE2 0.08 -0.01 -0.05 -0.04 7.38 7.36 1xh3B1 PHE 56 HZ 0.23 -0.02 -0.03 -0.04 7.32 7.47 1xh3B1 SER 57 H 0.17 0.68 0.16 -0.55 8.46 8.92 1xh3B1 SER 57 HA 0.07 0.16 0.63 -0.75 4.49 4.60 1xh3B1 SER 57 HB2 0.04 -0.03 0.07 -0.04 3.95 3.98 1xh3B1 SER 57 HB3 0.00 -0.09 0.15 -0.04 3.93 3.95 1xh3B1 LYS 58 H -0.09 0.16 0.15 -0.55 8.42 8.09 1xh3B1 LYS 58 HA -0.34 0.15 0.38 -0.75 4.32 3.75 1xh3B1 LYS 58 HB2 -0.12 -0.04 0.11 -0.04 1.87 1.79 1xh3B1 LYS 58 HB3 -0.18 0.05 0.03 -0.04 1.79 1.65 1xh3B1 LYS 58 HG2 -0.15 0.04 0.06 -0.04 1.46 1.37 1xh3B1 LYS 58 HG3 -0.12 -0.02 0.07 -0.04 1.46 1.35 1xh3B1 LYS 58 HD2 -0.07 0.02 0.02 -0.04 1.69 1.62 1xh3B1 LYS 58 HD3 -0.07 -0.02 0.04 -0.04 1.68 1.59 1xh3B1 LYS 58 HE2 -0.08 -0.01 -0.00 -0.04 2.99 2.86 1xh3B1 LYS 58 HE3 -0.08 0.02 0.01 -0.04 2.99 2.90 1xh3B1 ASP 59 H -0.13 0.00 -0.27 -0.55 8.40 7.45 1xh3B1 ASP 59 HA -0.22 0.26 0.84 -0.75 4.63 4.75 1xh3B1 ASP 59 HB2 0.01 0.08 0.16 -0.04 2.71 2.91 1xh3B1 ASP 59 HB3 -0.05 -0.01 0.05 -0.04 2.70 2.66 1xh3B1 TRP 60 H -0.35 0.47 -0.56 -0.55 7.97 6.97 1xh3B1 TRP 60 HA -0.19 0.08 0.21 -0.75 4.62 3.96 1xh3B1 TRP 60 HB2 -0.19 0.18 0.16 -0.04 3.23 3.34 1xh3B1 TRP 60 HB3 -0.32 -0.06 0.11 -0.04 3.23 2.93 1xh3B1 TRP 60 HD1 -0.09 0.09 -0.24 -0.04 7.22 6.94 1xh3B1 TRP 60 HE1 -0.04 -0.03 -0.04 -0.04 10.20 10.04 1xh3B1 TRP 60 HE3 -0.66 -0.02 -0.01 -0.04 7.59 6.86 1xh3B1 TRP 60 HZ2 -0.00 -0.03 -0.01 -0.04 7.44 7.36 1xh3B1 TRP 60 HZ3 0.07 -0.03 -0.02 -0.04 7.13 7.10 1xh3B1 TRP 60 HH2 0.05 -0.03 -0.01 -0.04 7.19 7.15 1xh3B1 SER 61 H 0.01 -0.08 -0.58 -0.55 8.46 7.25 1xh3B1 SER 61 HA -0.06 0.27 0.44 -0.75 4.49 4.39 1xh3B1 SER 61 HB2 -0.01 -0.01 -0.37 -0.04 3.95 3.51 1xh3B1 SER 61 HB3 0.04 0.10 -0.16 -0.04 3.93 3.87 1xh3B1 PHE 62 H -0.31 0.70 0.27 -0.55 8.34 8.45 1xh3B1 PHE 62 HA -0.13 0.19 0.72 -0.75 4.62 4.64 1xh3B1 PHE 62 HB2 -1.37 0.02 0.03 -0.04 3.15 1.79 1xh3B1 PHE 62 HB3 -0.45 0.03 0.08 -0.04 3.06 2.68 1xh3B1 PHE 62 HD2 -0.21 0.17 -0.09 -0.04 7.28 7.11 1xh3B1 PHE 62 HE2 -0.47 -0.06 -0.04 -0.04 7.38 6.76 1xh3B1 PHE 62 HZ -0.18 -0.03 -0.00 -0.04 7.32 7.06 1xh3B1 TYR 63 H -0.23 0.58 0.35 -0.55 8.29 8.44 1xh3B1 TYR 63 HA 0.07 0.29 0.73 -0.75 4.56 4.90 1xh3B1 TYR 63 HB2 -0.05 0.05 0.06 -0.04 3.06 3.07 1xh3B1 TYR 63 HB3 -0.01 -0.09 -0.01 -0.04 2.98 2.83 1xh3B1 TYR 63 HD2 0.16 -0.02 -0.32 -0.04 7.15 6.93 1xh3B1 TYR 63 HE2 0.04 0.04 -0.28 -0.04 6.85 6.61 1xh3B1 LEU 64 H 0.28 0.72 0.35 -0.55 8.37 9.17 1xh3B1 LEU 64 HA 0.25 0.11 0.73 -0.75 4.35 4.68 1xh3B1 LEU 64 HB2 0.39 -0.03 -0.02 -0.04 1.64 1.94 1xh3B1 LEU 64 HB3 0.14 0.02 -0.07 -0.04 1.64 1.68 1xh3B1 LEU 64 HG 0.29 -0.03 -0.50 -0.04 1.64 1.35 1xh3B1 LEU 64 HD13 0.23 0.00 -0.09 -0.04 0.93 1.03 1xh3B1 LEU 64 HD23 0.10 0.03 -0.09 -0.04 0.89 0.89 1xh3B1 LEU 65 H 0.25 0.13 0.19 -0.55 8.37 8.39 1xh3B1 LEU 65 HA 0.40 0.25 1.04 -0.75 4.35 5.29 1xh3B1 LEU 65 HB2 0.29 0.00 0.02 -0.04 1.64 1.92 1xh3B1 LEU 65 HB3 0.18 -0.08 0.15 -0.04 1.64 1.86 1xh3B1 LEU 65 HG 0.21 0.04 -0.35 -0.04 1.64 1.50 1xh3B1 LEU 65 HD13 0.15 0.02 -0.11 -0.04 0.93 0.95 1xh3B1 LEU 65 HD23 -0.14 -0.01 -0.11 -0.04 0.89 0.60 1xh3B1 TYR 66 H 0.40 0.71 0.34 -0.55 8.29 9.19 1xh3B1 TYR 66 HA 0.14 0.32 1.06 -0.75 4.56 5.33 1xh3B1 TYR 66 HB2 0.04 0.00 0.16 -0.04 3.06 3.23 1xh3B1 TYR 66 HB3 0.01 -0.01 0.01 -0.04 2.98 2.94 1xh3B1 TYR 66 HD2 0.04 0.03 -0.14 -0.04 7.15 7.03 1xh3B1 TYR 66 HE2 -0.10 0.01 -0.07 -0.04 6.85 6.64 1xh3B1 TYR 67 H -0.17 0.69 0.36 -0.55 8.29 8.62 1xh3B1 TYR 67 HA -0.01 0.36 0.96 -0.75 4.56 5.11 1xh3B1 TYR 67 HB2 0.09 -0.03 -0.06 -0.04 3.06 3.02 1xh3B1 TYR 67 HB3 -0.02 0.02 -0.27 -0.04 2.98 2.67 1xh3B1 TYR 67 HD2 0.08 -0.03 -0.38 -0.04 7.15 6.79 1xh3B1 TYR 67 HE2 -0.03 -0.01 -0.20 -0.04 6.85 6.57 1xh3B1 THR 68 H 0.10 0.57 0.34 -0.55 8.28 8.74 1xh3B1 THR 68 HA 0.06 0.10 0.65 -0.75 4.39 4.44 1xh3B1 THR 68 HB -0.03 0.01 -0.18 -0.04 4.32 4.08 1xh3B1 THR 68 HG23 -0.10 0.02 -0.18 -0.04 1.22 0.92 1xh3B1 GLU 69 H -0.11 0.13 0.16 -0.55 8.60 8.23 1xh3B1 GLU 69 HA -0.76 0.23 0.84 -0.75 4.29 3.84 1xh3B1 GLU 69 HB2 -0.16 -0.04 0.12 -0.04 2.09 1.96 1xh3B1 GLU 69 HB3 -0.27 0.04 0.05 -0.04 1.99 1.76 1xh3B1 GLU 69 HG2 -0.95 0.05 0.09 -0.04 2.34 1.48 1xh3B1 GLU 69 HG3 -0.17 -0.03 0.11 -0.04 2.34 2.20 1xh3B1 PHE 70 H -0.06 0.58 0.26 -0.55 8.34 8.57 1xh3B1 PHE 70 HA -0.16 0.09 0.38 -0.75 4.62 4.17 1xh3B1 PHE 70 HB2 -0.36 -0.01 0.00 -0.04 3.15 2.73 1xh3B1 PHE 70 HB3 -0.35 0.08 -0.31 -0.04 3.06 2.44 1xh3B1 PHE 70 HD2 -1.00 -0.02 -0.32 -0.04 7.28 5.90 1xh3B1 PHE 70 HE2 -0.81 0.02 -0.24 -0.04 7.38 6.31 1xh3B1 PHE 70 HZ -1.24 0.01 -0.12 -0.04 7.32 5.93 1xh3B1 THR 71 H -0.08 0.21 -0.01 -0.55 8.28 7.85 1xh3B1 THR 71 HA -0.40 0.34 0.70 -0.75 4.39 4.28 1xh3B1 THR 71 HB -0.06 -0.04 0.07 -0.04 4.32 4.24 1xh3B1 THR 71 HG23 -0.09 0.03 -0.39 -0.04 1.22 0.74 1xh3B1 PRO 72 HA 0.13 0.03 0.42 -0.51 4.44 4.52 1xh3B1 PRO 72 HB2 0.22 0.05 -0.15 -0.04 2.28 2.35 1xh3B1 PRO 72 HB3 0.18 0.03 -0.00 -0.04 2.02 2.19 1xh3B1 PRO 72 HG2 -0.10 0.09 -0.11 -0.04 2.03 1.86 1xh3B1 PRO 72 HG3 -0.27 0.01 -0.02 -0.04 2.03 1.71 1xh3B1 PRO 72 HD2 -0.45 0.47 0.18 -0.04 3.68 3.84 1xh3B1 PRO 72 HD3 -1.63 0.08 -0.15 -0.04 3.65 1.92 1xh3B1 THR 73 H 0.25 0.22 0.20 -0.55 8.28 8.40 1xh3B1 THR 73 HA 0.06 0.13 0.71 -0.75 4.39 4.54 1xh3B1 THR 73 HB 0.06 -0.05 0.20 -0.04 4.32 4.49 1xh3B1 THR 73 HG23 0.06 0.07 -0.11 -0.04 1.22 1.20 1xh3B1 GLU 74 H 0.05 0.16 0.15 -0.55 8.60 8.41 1xh3B1 GLU 74 HA 0.05 0.13 0.51 -0.75 4.29 4.23 1xh3B1 GLU 74 HB2 0.03 0.02 0.12 -0.04 2.09 2.22 1xh3B1 GLU 74 HB3 0.03 -0.05 0.16 -0.04 1.99 2.09 1xh3B1 GLU 74 HG2 0.02 0.01 -0.27 -0.04 2.34 2.06 1xh3B1 GLU 74 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 1xh3B1 LYS 75 H 0.06 -0.09 -0.13 -0.55 8.42 7.71 1xh3B1 LYS 75 HA 0.04 0.25 0.54 -0.75 4.32 4.39 1xh3B1 LYS 75 HB2 0.03 -0.05 0.04 -0.04 1.87 1.85 1xh3B1 LYS 75 HB3 0.02 0.04 -0.01 -0.04 1.79 1.80 1xh3B1 LYS 75 HG2 0.02 0.08 -0.16 -0.04 1.46 1.36 1xh3B1 LYS 75 HG3 0.02 -0.08 -0.05 -0.04 1.46 1.32 1xh3B1 LYS 75 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.64 1xh3B1 LYS 75 HD3 0.01 0.02 -0.02 -0.04 1.68 1.66 1xh3B1 LYS 75 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1xh3B1 LYS 75 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1xh3B1 ASP 76 H 0.09 -0.10 -0.05 -0.55 8.40 7.79 1xh3B1 ASP 76 HA -0.02 0.06 0.51 -0.75 4.63 4.42 1xh3B1 ASP 76 HB2 0.19 -0.10 0.09 -0.04 2.71 2.84 1xh3B1 ASP 76 HB3 -0.18 0.05 -0.08 -0.04 2.70 2.44 1xh3B1 GLU 77 H -0.10 0.09 0.24 -0.55 8.60 8.28 1xh3B1 GLU 77 HA 0.13 0.22 0.83 -0.75 4.29 4.71 1xh3B1 GLU 77 HB2 -0.03 -0.12 0.17 -0.04 2.09 2.07 1xh3B1 GLU 77 HB3 0.03 0.05 0.01 -0.04 1.99 2.04 1xh3B1 GLU 77 HG2 0.04 0.07 -0.02 -0.04 2.34 2.39 1xh3B1 GLU 77 HG3 0.02 0.15 -0.03 -0.04 2.34 2.43 1xh3B1 TYR 78 H 0.42 0.27 0.24 -0.55 8.29 8.67 1xh3B1 TYR 78 HA 0.08 0.39 1.13 -0.75 4.56 5.40 1xh3B1 TYR 78 HB2 0.31 -0.03 0.07 -0.04 3.06 3.37 1xh3B1 TYR 78 HB3 -0.09 0.04 0.06 -0.04 2.98 2.96 1xh3B1 TYR 78 HD2 0.23 0.12 -0.08 -0.04 7.15 7.38 1xh3B1 TYR 78 HE2 0.18 -0.02 -0.12 -0.04 6.85 6.84 1xh3B1 ALA 79 H 0.14 0.49 0.35 -0.55 8.40 8.83 1xh3B1 ALA 79 HA 0.15 0.10 0.74 -0.75 4.34 4.58 1xh3B1 ALA 79 HB3 0.06 0.01 -0.21 -0.04 1.41 1.24 1xh3B1 CYS 80 H 0.06 0.73 0.32 -0.55 8.50 9.06 1xh3B1 CYS 80 HA -0.02 0.26 1.01 -0.75 4.58 5.07 1xh3B1 CYS 80 HB2 0.00 -0.03 -0.05 -0.04 2.97 2.86 1xh3B1 CYS 80 HB3 0.02 -0.02 0.08 -0.04 2.97 3.01 1xh3B1 ARG 81 H -0.05 0.72 0.28 -0.55 8.46 8.86 1xh3B1 ARG 81 HA -0.03 0.33 0.98 -0.75 4.34 4.87 1xh3B1 ARG 81 HB2 -0.02 -0.05 -0.15 -0.04 1.90 1.64 1xh3B1 ARG 81 HB3 -0.05 -0.07 0.03 -0.04 1.80 1.67 1xh3B1 ARG 81 HG2 -0.04 -0.02 -0.39 -0.04 1.67 1.17 1xh3B1 ARG 81 HG3 -0.03 0.05 -0.31 -0.04 1.67 1.34 1xh3B1 ARG 81 HD2 -0.02 0.01 -0.16 -0.04 3.22 3.01 1xh3B1 ARG 81 HD3 -0.02 -0.00 -0.17 -0.04 3.22 2.99 1xh3B1 VAL 82 H -0.05 0.71 0.32 -0.55 8.24 8.67 1xh3B1 VAL 82 HA -0.13 0.35 1.12 -0.75 4.13 4.71 1xh3B1 VAL 82 HB -0.07 -0.03 0.09 -0.04 2.12 2.08 1xh3B1 VAL 82 HG13 -0.16 -0.00 -0.18 -0.04 0.97 0.59 1xh3B1 VAL 82 HG23 -0.10 -0.01 -0.27 -0.04 0.95 0.53 1xh3B1 ASN 83 H -0.10 0.66 0.38 -0.55 8.53 8.93 1xh3B1 ASN 83 HA -0.02 0.16 0.89 -0.75 4.76 5.04 1xh3B1 ASN 83 HB2 -0.04 -0.02 -0.06 -0.04 2.88 2.71 1xh3B1 ASN 83 HB3 -0.05 -0.04 0.00 -0.04 2.79 2.66 1xh3B1 ASN 83 HD21 -0.02 0.07 -0.11 -0.04 7.03 6.93 1xh3B1 ASN 83 HD22 -0.03 -0.04 -0.09 -0.04 7.74 7.54 1xh3B1 HIS 84 H 0.03 0.39 0.19 -0.55 8.41 8.47 1xh3B1 HIS 84 HA -0.07 0.17 0.64 -0.75 4.63 4.61 1xh3B1 HIS 84 HB2 -0.15 0.08 -0.25 -0.04 3.26 2.89 1xh3B1 HIS 84 HB3 -0.05 -0.04 -0.05 -0.04 3.20 3.01 1xh3B1 HIS 84 HD2 -0.13 0.23 0.11 -0.04 6.97 7.14 1xh3B1 HIS 84 HE1 0.15 0.21 -0.08 -0.04 7.75 7.99 1xh3B1 VAL 85 H -0.75 0.25 0.12 -0.55 8.24 7.31 1xh3B1 VAL 85 HA -0.11 0.12 0.31 -0.75 4.13 3.70 1xh3B1 VAL 85 HB -0.20 -0.02 0.10 -0.04 2.12 1.96 1xh3B1 VAL 85 HG13 -0.29 0.02 -0.01 -0.04 0.97 0.64 1xh3B1 VAL 85 HG23 -0.06 0.01 0.02 -0.04 0.95 0.88 1xh3B1 THR 86 H 0.10 0.04 -0.32 -0.55 8.28 7.54 1xh3B1 THR 86 HA 0.06 0.12 0.49 -0.75 4.39 4.31 1xh3B1 THR 86 HB 0.12 -0.00 0.00 -0.04 4.32 4.40 1xh3B1 THR 86 HG23 0.22 -0.01 -0.23 -0.04 1.22 1.15 1xh3B1 LEU 87 H 0.05 0.48 -0.37 -0.55 8.37 7.98 1xh3B1 LEU 87 HA 0.03 0.09 0.73 -0.75 4.35 4.44 1xh3B1 LEU 87 HB2 0.03 -0.05 0.10 -0.04 1.64 1.67 1xh3B1 LEU 87 HB3 0.02 0.18 0.04 -0.04 1.64 1.84 1xh3B1 LEU 87 HG 0.09 -0.13 -0.12 -0.04 1.64 1.44 1xh3B1 LEU 87 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.85 1xh3B1 LEU 87 HD23 0.03 0.04 -0.09 -0.04 0.89 0.83 1xh3B1 SER 88 H 0.01 0.12 0.17 -0.55 8.46 8.22 1xh3B1 SER 88 HA 0.00 0.11 0.52 -0.75 4.49 4.36 1xh3B1 SER 88 HB2 0.01 -0.03 0.07 -0.04 3.95 3.96 1xh3B1 SER 88 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 1xh3B1 GLN 89 H 0.00 0.19 -0.01 -0.55 8.47 8.10 1xh3B1 GLN 89 HA -0.01 0.14 0.38 -0.75 4.36 4.12 1xh3B1 GLN 89 HB2 -0.01 0.01 0.11 -0.04 2.15 2.23 1xh3B1 GLN 89 HB3 -0.00 0.03 -0.12 -0.04 2.02 1.89 1xh3B1 GLN 89 HG2 0.00 -0.12 -0.09 -0.04 2.40 2.15 1xh3B1 GLN 89 HG3 -0.00 0.22 -0.22 -0.04 2.39 2.34 1xh3B1 GLN 89 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.87 1xh3B1 GLN 89 HE22 0.00 0.06 -0.03 -0.04 7.69 7.68 1xh3B1 PRO 90 HA -0.02 0.18 0.49 -0.51 4.44 4.58 1xh3B1 PRO 90 HB2 -0.02 -0.02 -0.07 -0.04 2.28 2.13 1xh3B1 PRO 90 HB3 -0.03 0.01 -0.16 -0.04 2.02 1.80 1xh3B1 PRO 90 HG2 -0.02 0.03 -0.00 -0.04 2.03 1.99 1xh3B1 PRO 90 HG3 -0.02 0.03 -0.02 -0.04 2.03 1.97 1xh3B1 PRO 90 HD2 -0.01 0.09 0.14 -0.04 3.68 3.86 1xh3B1 PRO 90 HD3 -0.01 0.15 0.13 -0.04 3.65 3.88 1xh3B1 LYS 91 H -0.02 0.65 0.40 -0.55 8.42 8.90 1xh3B1 LYS 91 HA -0.00 0.10 0.79 -0.75 4.32 4.46 1xh3B1 LYS 91 HB2 -0.00 0.03 0.13 -0.04 1.87 1.99 1xh3B1 LYS 91 HB3 -0.01 -0.03 0.17 -0.04 1.79 1.87 1xh3B1 LYS 91 HG2 0.01 -0.02 -0.25 -0.04 1.46 1.16 1xh3B1 LYS 91 HG3 0.01 -0.00 0.03 -0.04 1.46 1.45 1xh3B1 LYS 91 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 1xh3B1 LYS 91 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1xh3B1 LYS 91 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1xh3B1 LYS 91 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1xh3B1 ILE 92 H 0.01 0.22 0.17 -0.55 8.25 8.09 1xh3B1 ILE 92 HA 0.00 0.34 1.06 -0.75 4.18 4.82 1xh3B1 ILE 92 HB 0.01 -0.01 0.07 -0.04 1.89 1.92 1xh3B1 ILE 92 HG12 -0.00 -0.01 -0.21 -0.04 1.49 1.22 1xh3B1 ILE 92 HG13 -0.00 -0.01 -0.42 -0.04 1.21 0.74 1xh3B1 ILE 92 HG23 0.02 -0.02 -0.30 -0.04 0.93 0.58 1xh3B1 ILE 92 HD13 -0.00 -0.00 -0.12 -0.04 0.88 0.72 1xh3B1 VAL 93 H 0.03 0.73 0.31 -0.55 8.24 8.76 1xh3B1 VAL 93 HA 0.05 0.13 0.89 -0.75 4.13 4.44 1xh3B1 VAL 93 HB 0.06 -0.04 0.08 -0.04 2.12 2.18 1xh3B1 VAL 93 HG13 0.09 0.03 -0.10 -0.04 0.97 0.95 1xh3B1 VAL 93 HG23 0.04 0.01 -0.17 -0.04 0.95 0.79 1xh3B1 LYS 94 H 0.07 0.16 0.13 -0.55 8.42 8.22 1xh3B1 LYS 94 HA 0.13 0.06 0.66 -0.75 4.32 4.42 1xh3B1 LYS 94 HB2 0.06 -0.03 0.02 -0.04 1.87 1.88 1xh3B1 LYS 94 HB3 0.09 0.11 0.02 -0.04 1.79 1.97 1xh3B1 LYS 94 HG2 0.06 -0.01 -0.07 -0.04 1.46 1.40 1xh3B1 LYS 94 HG3 0.05 -0.02 -0.03 -0.04 1.46 1.41 1xh3B1 LYS 94 HD2 0.03 0.00 -0.00 -0.04 1.69 1.68 1xh3B1 LYS 94 HD3 0.03 0.02 -0.02 -0.04 1.68 1.68 1xh3B1 LYS 94 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 1xh3B1 LYS 94 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.92 1xh3B1 TRP 95 H 0.35 0.66 0.27 -0.55 7.97 8.70 1xh3B1 TRP 95 HA 0.07 0.12 0.59 -0.75 4.62 4.65 1xh3B1 TRP 95 HB2 0.06 -0.04 -0.11 -0.04 3.23 3.10 1xh3B1 TRP 95 HB3 0.16 -0.05 0.12 -0.04 3.23 3.41 1xh3B1 TRP 95 HD1 0.09 0.24 -0.31 -0.04 7.22 7.20 1xh3B1 TRP 95 HE1 0.13 -0.01 -0.04 -0.04 10.20 10.24 1xh3B1 TRP 95 HE3 0.36 -0.05 -0.02 -0.04 7.59 7.84 1xh3B1 TRP 95 HZ2 0.20 0.03 0.00 -0.04 7.44 7.63 1xh3B1 TRP 95 HZ3 0.33 0.02 -0.03 -0.04 7.13 7.41 1xh3B1 TRP 95 HH2 0.15 -0.01 -0.05 -0.04 7.19 7.24 1xh3B1 ASP 96 H -0.02 0.33 0.21 -0.55 8.40 8.37 1xh3B1 ASP 96 HA -0.39 0.12 0.74 -0.75 4.63 4.35 1xh3B1 ASP 96 HB2 -0.07 0.08 0.02 -0.04 2.71 2.69 1xh3B1 ASP 96 HB3 -0.06 0.02 0.18 -0.04 2.70 2.80 1xh3B1 ARG 97 H -0.72 0.20 0.07 -0.55 8.46 7.46 1xh3B1 ARG 97 HA -0.29 0.13 0.47 -0.75 4.34 3.90 1xh3B1 ARG 97 HB2 -0.05 0.01 0.16 -0.04 1.90 1.98 1xh3B1 ARG 97 HB3 -0.99 0.00 0.08 -0.04 1.80 0.85 1xh3B1 ARG 97 HG2 -0.35 -0.03 0.08 -0.04 1.67 1.32 1xh3B1 ARG 97 HG3 -0.15 0.04 -0.13 -0.04 1.67 1.39 1xh3B1 ARG 97 HD2 -0.07 0.01 -0.02 -0.04 3.22 3.10 1xh3B1 ARG 97 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.17 1xh3B1 ASP 98 H -0.15 0.01 -0.31 -0.55 8.40 7.39 1xh3B1 ASP 98 HA -0.01 0.19 0.79 -0.75 4.63 4.85 1xh3B1 ASP 98 HB2 -0.05 -0.02 0.01 -0.04 2.71 2.61 1xh3B1 ASP 98 HB3 -0.02 0.02 0.17 -0.04 2.70 2.83 1xh3B1 MET 99 H 0.01 0.40 -0.39 -0.55 8.47 7.94 1xh3B1 MET 99 HA 0.02 0.24 0.79 -0.75 4.52 4.82 1xh3B1 MET 99 HB2 0.05 0.09 0.13 -0.04 2.15 2.39 1xh3B1 MET 99 HB3 0.04 0.01 0.08 -0.04 2.03 2.12 1xh3B1 MET 99 HG2 -0.02 -0.19 -0.48 -0.04 2.63 1.89 1xh3B1 MET 99 HG3 0.00 -0.00 -0.05 -0.04 2.56 2.47 1xh3B1 MET 99 HE3 0.01 -0.01 0.01 -0.04 2.10 2.08