============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 16 1.000 2.355 47.295 38.997 -99.200 -91.000 TYR 19 0.840 5.497 54.019 41.452 -99.200 -91.000 PHE 34 1.000 5.200 55.734 47.687 -99.200 -91.000 TRP 35 1.040 -1.442 59.339 51.573 -99.200 -91.000 TRP6 35 1.020 -1.384 58.214 53.652 -99.200 -91.000 HIS 36 0.900 4.962 64.778 50.096 -99.200 -91.000 TYR 43 0.840 9.081 48.931 56.376 -99.200 -91.000 HIS 50 0.900 9.711 54.956 59.622 -99.200 -91.000 TRP 58 1.040 15.844 56.409 48.347 -99.200 -91.000 TRP6 58 1.020 14.320 55.379 46.889 -99.200 -91.000 HIS 72 0.900 10.172 37.589 35.797 -99.200 -91.000 PHE 79 1.000 -8.492 43.431 49.030 -99.200 -91.000 PHE 83 1.000 -10.152 50.885 51.116 -99.200 -91.000 PHE 90 1.000 12.168 44.038 41.830 -99.200 -91.000 TRP 104 1.040 -1.136 50.550 44.066 -99.200 -91.000 TRP6 104 1.020 -0.784 52.406 42.655 -99.200 -91.000 TRP 113 1.040 -7.337 53.889 41.581 -99.200 -91.000 TRP6 113 1.020 -7.771 52.410 43.344 -99.200 -91.000 HIS 119 0.900 8.868 44.887 52.966 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2owpB1 GLY 0 HA2 0.04 0.02 0.11 -0.51 4.01 3.67 2owpB1 GLY 0 HA3 0.03 -0.03 0.06 -0.51 4.01 3.55 2owpB1 GLU 2 HA 0.04 -0.03 0.30 -0.75 4.29 3.85 2owpB1 GLU 2 HB2 0.02 0.02 0.06 -0.04 2.09 2.15 2owpB1 GLU 2 HB3 0.03 -0.06 0.02 -0.04 1.99 1.94 2owpB1 GLU 2 HG2 -0.00 0.02 -0.52 -0.04 2.34 1.79 2owpB1 GLU 2 HG3 0.01 0.01 -0.02 -0.04 2.34 2.30 2owpB1 VAL 3 H 0.02 0.12 0.14 -0.55 8.24 7.97 2owpB1 VAL 3 HA -0.10 0.31 0.83 -0.75 4.13 4.42 2owpB1 VAL 3 HB -0.01 -0.03 0.18 -0.04 2.12 2.21 2owpB1 VAL 3 HG13 -0.15 0.02 -0.03 -0.04 0.97 0.76 2owpB1 VAL 3 HG23 0.12 0.00 0.03 -0.04 0.95 1.06 2owpB1 ASN 4 H -0.18 0.49 0.32 -0.55 8.53 8.61 2owpB1 ASN 4 HA -0.14 -0.05 0.37 -0.75 4.76 4.19 2owpB1 ASN 4 HB2 -0.08 0.15 -0.15 -0.04 2.88 2.76 2owpB1 ASN 4 HB3 -0.09 -0.02 0.20 -0.04 2.79 2.85 2owpB1 ASN 4 HD21 -0.11 0.03 0.06 -0.04 7.03 6.98 2owpB1 ASN 4 HD22 -0.08 0.00 0.00 -0.04 7.74 7.63 2owpB1 GLN 5 H -0.05 0.18 -0.18 -0.55 8.47 7.88 2owpB1 GLN 5 HA -0.03 0.16 0.52 -0.75 4.36 4.26 2owpB1 GLN 5 HB2 -0.01 -0.11 0.07 -0.04 2.15 2.06 2owpB1 GLN 5 HB3 -0.01 -0.01 0.04 -0.04 2.02 2.00 2owpB1 GLN 5 HG2 -0.00 0.02 -0.14 -0.04 2.40 2.23 2owpB1 GLN 5 HG3 0.00 0.18 -0.04 -0.04 2.39 2.49 2owpB1 GLN 5 HE21 0.01 -0.02 -0.11 -0.04 6.97 6.81 2owpB1 GLN 5 HE22 0.02 0.11 -0.29 -0.04 7.69 7.50 2owpB1 PRO 6 HA -0.05 0.10 0.27 -0.51 4.44 4.24 2owpB1 PRO 6 HB2 -0.02 -0.02 0.05 -0.04 2.28 2.24 2owpB1 PRO 6 HB3 -0.03 0.05 0.08 -0.04 2.02 2.08 2owpB1 PRO 6 HG2 -0.02 0.03 0.11 -0.04 2.03 2.11 2owpB1 PRO 6 HG3 -0.03 0.12 0.15 -0.04 2.03 2.23 2owpB1 PRO 6 HD2 -0.02 0.04 0.21 -0.04 3.68 3.87 2owpB1 PRO 6 HD3 -0.03 0.25 0.33 -0.04 3.65 4.16 2owpB1 ASP 7 H -0.02 0.15 -0.14 -0.55 8.40 7.84 2owpB1 ASP 7 HA -0.02 0.09 0.46 -0.75 4.63 4.41 2owpB1 ASP 7 HB2 0.01 -0.02 0.03 -0.04 2.71 2.68 2owpB1 ASP 7 HB3 0.01 0.05 -0.05 -0.04 2.70 2.68 2owpB1 ILE 8 H -0.01 0.19 -0.29 -0.55 8.25 7.59 2owpB1 ILE 8 HA 0.05 0.08 0.42 -0.75 4.18 3.98 2owpB1 ILE 8 HB -0.01 0.06 0.09 -0.04 1.89 2.00 2owpB1 ILE 8 HG12 0.03 -0.15 -0.01 -0.04 1.49 1.32 2owpB1 ILE 8 HG13 0.06 0.15 0.04 -0.04 1.21 1.43 2owpB1 ILE 8 HG23 0.16 0.05 -0.10 -0.04 0.93 1.00 2owpB1 ILE 8 HD13 0.11 0.03 -0.05 -0.04 0.88 0.93 2owpB1 VAL 9 H -0.09 0.52 -0.11 -0.55 8.24 8.01 2owpB1 VAL 9 HA -0.22 0.01 0.36 -0.75 4.13 3.52 2owpB1 VAL 9 HB -0.10 0.08 0.06 -0.04 2.12 2.12 2owpB1 VAL 9 HG13 -0.13 0.00 -0.08 -0.04 0.97 0.71 2owpB1 VAL 9 HG23 -0.13 0.03 -0.08 -0.04 0.95 0.73 2owpB1 ALA 10 H -0.10 0.49 -0.32 -0.55 8.40 7.93 2owpB1 ALA 10 HA -0.11 -0.00 0.31 -0.75 4.34 3.79 2owpB1 ALA 10 HB3 -0.05 0.03 0.09 -0.04 1.41 1.43 2owpB1 GLN 11 H -0.11 0.50 -0.13 -0.55 8.47 8.19 2owpB1 GLN 11 HA -0.10 0.01 0.53 -0.75 4.36 4.04 2owpB1 GLN 11 HB2 -0.10 0.15 0.18 -0.04 2.15 2.34 2owpB1 GLN 11 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.94 2owpB1 GLN 11 HG2 0.09 -0.06 0.05 -0.04 2.40 2.45 2owpB1 GLN 11 HG3 0.03 0.21 0.12 -0.04 2.39 2.71 2owpB1 GLN 11 HE21 0.11 -0.02 -0.05 -0.04 6.97 6.96 2owpB1 GLN 11 HE22 0.07 -0.03 -0.06 -0.04 7.69 7.64 2owpB1 VAL 12 H -0.51 0.53 -0.19 -0.55 8.24 7.52 2owpB1 VAL 12 HA -1.12 0.03 0.34 -0.75 4.13 2.62 2owpB1 VAL 12 HB -0.61 0.07 0.03 -0.04 2.12 1.57 2owpB1 VAL 12 HG13 -0.97 -0.01 -0.20 -0.04 0.97 -0.25 2owpB1 VAL 12 HG23 -1.55 0.04 -0.13 -0.04 0.95 -0.73 2owpB1 GLN 13 H -0.31 0.68 -0.07 -0.55 8.47 8.23 2owpB1 GLN 13 HA -0.14 -0.00 0.40 -0.75 4.36 3.86 2owpB1 GLN 13 HB2 -0.13 0.11 0.13 -0.04 2.15 2.22 2owpB1 GLN 13 HB3 -0.07 -0.05 -0.05 -0.04 2.02 1.81 2owpB1 GLN 13 HG2 -0.19 0.01 0.02 -0.04 2.40 2.20 2owpB1 GLN 13 HG3 -0.11 -0.03 -0.06 -0.04 2.39 2.15 2owpB1 GLN 13 HE21 -0.07 0.01 -0.03 -0.04 6.97 6.83 2owpB1 GLN 13 HE22 -0.10 0.00 -0.01 -0.04 7.69 7.53 2owpB1 ALA 14 H -0.17 0.50 -0.29 -0.55 8.40 7.90 2owpB1 ALA 14 HA -0.05 -0.01 0.41 -0.75 4.34 3.93 2owpB1 ALA 14 HB3 -0.06 0.03 0.11 -0.04 1.41 1.45 2owpB1 ALA 15 H -0.26 0.54 -0.08 -0.55 8.40 8.05 2owpB1 ALA 15 HA 0.02 0.02 0.41 -0.75 4.34 4.03 2owpB1 ALA 15 HB3 -0.30 0.03 0.06 -0.04 1.41 1.16 2owpB1 PHE 16 H -0.31 0.74 -0.13 -0.55 8.34 8.09 2owpB1 PHE 16 HA 0.12 0.03 0.45 -0.75 4.62 4.47 2owpB1 PHE 16 HB2 -0.49 0.00 0.02 -0.04 3.15 2.64 2owpB1 PHE 16 HB3 -0.26 0.10 0.12 -0.04 3.06 2.98 2owpB1 PHE 16 HD2 0.13 0.02 -0.09 -0.04 7.28 7.30 2owpB1 PHE 16 HE2 0.11 0.00 -0.12 -0.04 7.38 7.33 2owpB1 PHE 16 HZ 0.09 0.00 -0.13 -0.04 7.32 7.24 2owpB1 VAL 17 H -0.01 0.58 -0.13 -0.55 8.24 8.12 2owpB1 VAL 17 HA -0.30 0.02 0.45 -0.75 4.13 3.55 2owpB1 VAL 17 HB -0.02 0.10 0.12 -0.04 2.12 2.28 2owpB1 VAL 17 HG13 -0.04 -0.02 -0.05 -0.04 0.97 0.83 2owpB1 VAL 17 HG23 0.08 0.02 0.02 -0.04 0.95 1.02 2owpB1 GLU 18 H -0.01 0.52 -0.20 -0.55 8.60 8.36 2owpB1 GLU 18 HA -0.01 -0.01 0.59 -0.75 4.29 4.11 2owpB1 GLU 18 HB2 0.03 -0.03 0.11 -0.04 2.09 2.16 2owpB1 GLU 18 HB3 0.08 0.19 0.19 -0.04 1.99 2.41 2owpB1 GLU 18 HG2 0.09 -0.00 -0.01 -0.04 2.34 2.38 2owpB1 GLU 18 HG3 0.12 0.05 -0.23 -0.04 2.34 2.24 2owpB1 TYR 19 H 0.19 0.49 -0.20 -0.55 8.29 8.22 2owpB1 TYR 19 HA 0.08 0.03 0.45 -0.75 4.56 4.37 2owpB1 TYR 19 HB2 0.35 0.09 0.10 -0.04 3.06 3.57 2owpB1 TYR 19 HB3 0.09 0.12 0.10 -0.04 2.98 3.25 2owpB1 TYR 19 HD2 0.13 0.03 -0.16 -0.04 7.15 7.11 2owpB1 TYR 19 HE2 0.19 0.00 -0.17 -0.04 6.85 6.83 2owpB1 GLU 20 H -0.17 0.55 -0.15 -0.55 8.60 8.28 2owpB1 GLU 20 HA -0.13 0.00 0.44 -0.75 4.29 3.86 2owpB1 GLU 20 HB2 -0.24 0.12 0.14 -0.04 2.09 2.07 2owpB1 GLU 20 HB3 -0.15 -0.04 -0.05 -0.04 1.99 1.72 2owpB1 GLU 20 HG2 -0.87 0.16 0.01 -0.04 2.34 1.60 2owpB1 GLU 20 HG3 -0.42 -0.05 -0.04 -0.04 2.34 1.79 2owpB1 ARG 21 H -0.09 0.54 -0.18 -0.55 8.46 8.18 2owpB1 ARG 21 HA -0.07 0.02 0.56 -0.75 4.34 4.10 2owpB1 ARG 21 HB2 -0.05 0.01 0.13 -0.04 1.90 1.95 2owpB1 ARG 21 HB3 -0.04 0.13 0.17 -0.04 1.80 2.03 2owpB1 ARG 21 HG2 -0.04 -0.03 -0.26 -0.04 1.67 1.29 2owpB1 ARG 21 HG3 -0.03 -0.03 0.01 -0.04 1.67 1.58 2owpB1 ARG 21 HD2 -0.02 -0.04 -0.04 -0.04 3.22 3.08 2owpB1 ARG 21 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 2owpB1 ALA 22 H -0.10 0.59 -0.13 -0.55 8.40 8.21 2owpB1 ALA 22 HA -0.09 -0.08 0.45 -0.75 4.34 3.87 2owpB1 ALA 22 HB3 -0.18 0.07 0.12 -0.04 1.41 1.38 2owpB1 LEU 23 H -0.28 0.70 -0.11 -0.55 8.37 8.13 2owpB1 LEU 23 HA -0.18 -0.00 0.36 -0.75 4.35 3.77 2owpB1 LEU 23 HB2 -0.14 0.11 0.19 -0.04 1.64 1.75 2owpB1 LEU 23 HB3 -0.10 -0.06 -0.08 -0.04 1.64 1.37 2owpB1 LEU 23 HG -0.41 0.08 -0.05 -0.04 1.64 1.23 2owpB1 LEU 23 HD13 0.07 -0.02 -0.09 -0.04 0.93 0.84 2owpB1 LEU 23 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.79 2owpB1 VAL 24 H -0.10 0.65 -0.07 -0.55 8.24 8.17 2owpB1 VAL 24 HA -0.06 0.02 0.30 -0.75 4.13 3.64 2owpB1 VAL 24 HB -0.06 0.04 0.16 -0.04 2.12 2.22 2owpB1 VAL 24 HG13 -0.03 -0.02 -0.07 -0.04 0.97 0.80 2owpB1 VAL 24 HG23 -0.05 0.02 0.03 -0.04 0.95 0.90 2owpB1 GLU 25 H -0.07 0.63 -0.17 -0.55 8.60 8.44 2owpB1 GLU 25 HA -0.04 0.09 0.68 -0.75 4.29 4.26 2owpB1 GLU 25 HB2 -0.05 -0.01 0.05 -0.04 2.09 2.04 2owpB1 GLU 25 HB3 -0.04 -0.08 0.12 -0.04 1.99 1.94 2owpB1 GLU 25 HG2 -0.04 -0.02 -0.04 -0.04 2.34 2.19 2owpB1 GLU 25 HG3 -0.05 0.20 0.04 -0.04 2.34 2.49 2owpB1 ASN 26 H -0.08 0.41 -0.56 -0.55 8.53 7.75 2owpB1 ASN 26 HA -0.10 0.06 0.26 -0.75 4.76 4.22 2owpB1 ASN 26 HB2 -0.07 0.01 -0.03 -0.04 2.88 2.74 2owpB1 ASN 26 HB3 -0.07 0.02 0.23 -0.04 2.79 2.93 2owpB1 ASN 26 HD21 -0.13 0.11 0.02 -0.04 7.03 6.99 2owpB1 ASN 26 HD22 -0.09 -0.05 0.09 -0.04 7.74 7.65 2owpB1 ASP 27 H -0.09 0.56 -0.13 -0.55 8.40 8.19 2owpB1 ASP 27 HA -0.05 0.06 0.52 -0.75 4.63 4.41 2owpB1 ASP 27 HB2 -0.05 0.07 0.00 -0.04 2.71 2.70 2owpB1 ASP 27 HB3 -0.06 -0.03 0.21 -0.04 2.70 2.77 2owpB1 ILE 28 H -0.06 0.34 0.15 -0.55 8.25 8.13 2owpB1 ILE 28 HA -0.07 0.10 0.14 -0.75 4.18 3.60 2owpB1 ILE 28 HB -0.06 -0.09 0.08 -0.04 1.89 1.79 2owpB1 ILE 28 HG12 -0.13 0.02 -0.10 -0.04 1.49 1.24 2owpB1 ILE 28 HG13 -0.10 0.13 -0.01 -0.04 1.21 1.19 2owpB1 ILE 28 HG23 -0.06 -0.00 -0.14 -0.04 0.93 0.69 2owpB1 ILE 28 HD13 -0.10 -0.00 -0.02 -0.04 0.88 0.72 2owpB1 GLU 29 H -0.03 0.03 -0.12 -0.55 8.60 7.93 2owpB1 GLU 29 HA -0.01 0.07 0.36 -0.75 4.29 3.96 2owpB1 GLU 29 HB2 -0.01 -0.06 0.01 -0.04 2.09 2.00 2owpB1 GLU 29 HB3 0.00 0.01 -0.07 -0.04 1.99 1.90 2owpB1 GLU 29 HG2 -0.01 0.02 0.01 -0.04 2.34 2.31 2owpB1 GLU 29 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.29 2owpB1 ALA 30 H -0.01 0.08 -0.34 -0.55 8.40 7.59 2owpB1 ALA 30 HA 0.05 0.03 0.27 -0.75 4.34 3.94 2owpB1 ALA 30 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 2owpB1 ASN 32 HA 0.13 -0.10 0.31 -0.75 4.76 4.35 2owpB1 ASN 32 HB2 0.01 0.06 0.11 -0.04 2.88 3.02 2owpB1 ASN 32 HB3 -0.02 -0.08 -0.01 -0.04 2.79 2.64 2owpB1 ASN 32 HD21 -0.04 -0.03 -0.03 -0.04 7.03 6.90 2owpB1 ASN 32 HD22 -0.04 -0.06 -0.06 -0.04 7.74 7.54 2owpB1 ALA 33 H 0.10 0.50 -0.89 -0.55 8.40 7.56 2owpB1 ALA 33 HA 0.10 -0.04 0.40 -0.75 4.34 4.04 2owpB1 ALA 33 HB3 0.10 0.02 0.09 -0.04 1.41 1.58 2owpB1 LEU 34 H 0.24 0.24 -0.00 -0.55 8.37 8.30 2owpB1 LEU 34 HA 0.21 0.26 0.80 -0.75 4.35 4.87 2owpB1 LEU 34 HB2 0.43 0.06 0.01 -0.04 1.64 2.10 2owpB1 LEU 34 HB3 0.30 -0.12 0.09 -0.04 1.64 1.87 2owpB1 LEU 34 HG 0.24 0.00 -0.11 -0.04 1.64 1.74 2owpB1 LEU 34 HD13 0.37 -0.01 -0.04 -0.04 0.93 1.21 2owpB1 LEU 34 HD23 0.36 0.01 0.03 -0.04 0.89 1.25 2owpB1 PHE 35 H 0.28 0.40 -0.23 -0.55 8.34 8.24 2owpB1 PHE 35 HA -0.06 0.04 0.89 -0.75 4.62 4.74 2owpB1 PHE 35 HB2 0.14 -0.02 -0.04 -0.04 3.15 3.19 2owpB1 PHE 35 HB3 0.11 0.03 0.01 -0.04 3.06 3.17 2owpB1 PHE 35 HD2 0.04 0.12 -0.10 -0.04 7.28 7.29 2owpB1 PHE 35 HE2 -0.03 -0.05 -0.17 -0.04 7.38 7.10 2owpB1 PHE 35 HZ -0.06 -0.06 -0.15 -0.04 7.32 7.01 2owpB1 TRP 36 H 0.04 0.65 0.22 -0.55 7.97 8.34 2owpB1 TRP 36 HA 0.07 0.02 0.41 -0.75 4.62 4.36 2owpB1 TRP 36 HB2 -0.10 0.10 0.03 -0.04 3.23 3.22 2owpB1 TRP 36 HB3 -0.02 -0.04 0.18 -0.04 3.23 3.30 2owpB1 TRP 36 HD1 0.03 0.06 -0.00 -0.04 7.22 7.28 2owpB1 TRP 36 HE1 0.01 0.00 -0.05 -0.04 10.20 10.13 2owpB1 TRP 36 HE3 -0.03 0.17 0.10 -0.04 7.59 7.79 2owpB1 TRP 36 HZ2 0.00 0.01 -0.03 -0.04 7.44 7.38 2owpB1 TRP 36 HZ3 -0.02 0.11 -0.16 -0.04 7.13 7.02 2owpB1 TRP 36 HH2 -0.01 0.00 -0.05 -0.04 7.19 7.10 2owpB1 HIS 37 H 0.10 0.16 0.07 -0.55 8.41 8.20 2owpB1 HIS 37 HA -0.05 0.10 0.91 -0.75 4.63 4.84 2owpB1 HIS 37 HB2 0.06 0.25 0.00 -0.04 3.26 3.54 2owpB1 HIS 37 HB3 -0.00 -0.02 0.23 -0.04 3.20 3.37 2owpB1 HIS 37 HD2 -0.02 -0.00 0.02 -0.04 6.97 6.92 2owpB1 HIS 37 HE1 -0.01 -0.00 -0.36 -0.04 7.75 7.33 2owpB1 THR 38 H -0.52 0.28 0.12 -0.55 8.28 7.61 2owpB1 THR 38 HA -0.44 0.27 0.77 -0.75 4.39 4.23 2owpB1 THR 38 HB -0.57 0.04 0.16 -0.04 4.32 3.91 2owpB1 THR 38 HG23 -0.75 0.02 -0.17 -0.04 1.22 0.28 2owpB1 PRO 39 HA -0.17 0.01 0.61 -0.51 4.44 4.38 2owpB1 PRO 39 HB2 -0.12 0.07 0.02 -0.04 2.28 2.21 2owpB1 PRO 39 HB3 -0.10 0.07 0.13 -0.04 2.02 2.07 2owpB1 PRO 39 HG2 -0.11 0.08 0.10 -0.04 2.03 2.06 2owpB1 PRO 39 HG3 -0.14 0.04 0.10 -0.04 2.03 1.99 2owpB1 PRO 39 HD2 -0.23 0.13 0.23 -0.04 3.68 3.77 2owpB1 PRO 39 HD3 -0.24 0.18 0.24 -0.04 3.65 3.79 2owpB1 GLU 40 H -0.38 0.04 -0.29 -0.55 8.60 7.43 2owpB1 GLU 40 HA -0.05 0.13 0.46 -0.75 4.29 4.08 2owpB1 GLU 40 HB2 -0.34 -0.03 -0.02 -0.04 2.09 1.66 2owpB1 GLU 40 HB3 0.16 0.05 0.02 -0.04 1.99 2.18 2owpB1 GLU 40 HG2 0.12 0.03 0.00 -0.04 2.34 2.45 2owpB1 GLU 40 HG3 0.01 0.03 -0.00 -0.04 2.34 2.34 2owpB1 THR 41 H -0.36 0.08 -0.27 -0.55 8.28 7.18 2owpB1 THR 41 HA 0.24 0.23 0.50 -0.75 4.39 4.60 2owpB1 THR 41 HB 0.00 -0.15 -0.04 -0.04 4.32 4.09 2owpB1 THR 41 HG23 0.42 0.11 -0.08 -0.04 1.22 1.63 2owpB1 VAL 42 H 0.09 0.33 0.32 -0.55 8.24 8.44 2owpB1 VAL 42 HA -0.12 0.22 1.06 -0.75 4.13 4.53 2owpB1 VAL 42 HB -0.14 -0.04 0.19 -0.04 2.12 2.08 2owpB1 VAL 42 HG13 -0.62 -0.00 -0.10 -0.04 0.97 0.20 2owpB1 VAL 42 HG23 0.05 0.05 -0.06 -0.04 0.95 0.95 2owpB1 ARG 43 H -0.24 0.62 0.27 -0.55 8.46 8.56 2owpB1 ARG 43 HA -0.11 0.27 0.97 -0.75 4.34 4.72 2owpB1 ARG 43 HB2 -0.06 0.01 -0.12 -0.04 1.90 1.69 2owpB1 ARG 43 HB3 -0.23 -0.07 0.06 -0.04 1.80 1.51 2owpB1 ARG 43 HG2 -0.24 -0.07 -0.45 -0.04 1.67 0.88 2owpB1 ARG 43 HG3 -0.01 0.06 -0.10 -0.04 1.67 1.58 2owpB1 ARG 43 HD2 -0.30 0.03 -0.12 -0.04 3.22 2.79 2owpB1 ARG 43 HD3 -0.41 -0.03 -0.13 -0.04 3.22 2.60 2owpB1 TYR 44 H -0.17 0.67 0.37 -0.55 8.29 8.61 2owpB1 TYR 44 HA -0.22 0.11 1.13 -0.75 4.56 4.83 2owpB1 TYR 44 HB2 -0.51 -0.08 0.34 -0.04 3.06 2.78 2owpB1 TYR 44 HB3 -0.35 0.11 0.14 -0.04 2.98 2.84 2owpB1 TYR 44 HD2 -0.48 0.01 0.07 -0.04 7.15 6.71 2owpB1 TYR 44 HE2 -0.13 -0.02 -0.04 -0.04 6.85 6.63 2owpB1 GLY 45 H -0.12 0.51 0.16 -0.55 8.43 8.44 2owpB1 GLY 45 HA2 -0.02 0.13 0.70 -0.51 4.01 4.31 2owpB1 GLY 45 HA3 -0.24 -0.07 0.30 -0.51 4.01 3.50 2owpB1 ILE 46 H 0.05 0.11 0.11 -0.55 8.25 7.98 2owpB1 ILE 46 HA 0.10 0.16 0.33 -0.75 4.18 4.02 2owpB1 ILE 46 HB 0.13 -0.03 0.08 -0.04 1.89 2.02 2owpB1 ILE 46 HG12 0.19 -0.03 -0.17 -0.04 1.49 1.43 2owpB1 ILE 46 HG13 0.19 -0.02 -0.08 -0.04 1.21 1.25 2owpB1 ILE 46 HG23 0.10 -0.01 -0.11 -0.04 0.93 0.87 2owpB1 ILE 46 HD13 0.24 0.01 -0.09 -0.04 0.88 1.00 2owpB1 ALA 47 H 0.01 -0.01 -0.16 -0.55 8.40 7.69 2owpB1 ALA 47 HA 0.02 0.24 0.86 -0.75 4.34 4.70 2owpB1 ALA 47 HB3 0.06 0.00 0.01 -0.04 1.41 1.44 2owpB1 GLU 48 H -0.07 0.29 -0.17 -0.55 8.60 8.10 2owpB1 GLU 48 HA -0.07 0.16 0.69 -0.75 4.29 4.33 2owpB1 GLU 48 HB2 -0.17 0.04 0.06 -0.04 2.09 1.98 2owpB1 GLU 48 HB3 -0.07 0.12 -0.33 -0.04 1.99 1.67 2owpB1 GLU 48 HG2 -0.57 -0.02 -0.22 -0.04 2.34 1.49 2owpB1 GLU 48 HG3 -0.86 0.09 -0.13 -0.04 2.34 1.39 2owpB1 VAL 49 H -0.10 0.29 0.19 -0.55 8.24 8.07 2owpB1 VAL 49 HA -0.03 0.20 0.96 -0.75 4.13 4.51 2owpB1 VAL 49 HB -0.03 -0.03 0.11 -0.04 2.12 2.12 2owpB1 VAL 49 HG13 -0.04 -0.00 -0.16 -0.04 0.97 0.72 2owpB1 VAL 49 HG23 -0.07 0.00 -0.11 -0.04 0.95 0.73 2owpB1 GLN 50 H -0.25 0.67 0.32 -0.55 8.47 8.66 2owpB1 GLN 50 HA -0.13 0.12 0.89 -0.75 4.36 4.49 2owpB1 GLN 50 HB2 -0.24 0.02 0.07 -0.04 2.15 1.96 2owpB1 GLN 50 HB3 -0.13 -0.01 -0.19 -0.04 2.02 1.65 2owpB1 GLN 50 HG2 -0.11 0.06 -0.28 -0.04 2.40 2.03 2owpB1 GLN 50 HG3 -0.21 0.06 -0.48 -0.04 2.39 1.72 2owpB1 GLN 50 HE21 -2.08 -0.01 -0.14 -0.04 6.97 4.70 2owpB1 GLN 50 HE22 -0.60 0.03 -0.15 -0.04 7.69 6.93 2owpB1 HIS 51 H 0.00 0.22 0.17 -0.55 8.41 8.26 2owpB1 HIS 51 HA -0.06 0.22 1.01 -0.75 4.63 5.05 2owpB1 HIS 51 HB2 -0.03 -0.06 0.20 -0.04 3.26 3.34 2owpB1 HIS 51 HB3 -0.03 0.08 0.08 -0.04 3.20 3.29 2owpB1 HIS 51 HD2 -0.02 0.06 0.02 -0.04 6.97 6.98 2owpB1 HIS 51 HE1 0.05 -0.00 -0.07 -0.04 7.75 7.68 2owpB1 GLY 52 H -0.01 0.93 0.17 -0.55 8.43 8.97 2owpB1 GLY 52 HA2 -0.11 0.11 0.46 -0.51 4.01 3.96 2owpB1 GLY 52 HA3 -0.06 0.04 0.64 -0.51 4.01 4.12 2owpB1 GLY 53 H -0.22 0.58 0.18 -0.55 8.43 8.42 2owpB1 GLY 53 HA2 0.06 0.16 0.39 -0.51 4.01 4.11 2owpB1 GLY 53 HA3 -0.18 0.01 0.33 -0.51 4.01 3.66 2owpB1 GLU 54 H -0.11 0.08 -0.33 -0.55 8.60 7.69 2owpB1 GLU 54 HA 0.16 0.11 0.32 -0.75 4.29 4.13 2owpB1 GLU 54 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.05 2owpB1 GLU 54 HB3 0.02 0.05 -0.06 -0.04 1.99 1.96 2owpB1 ALA 55 H 0.00 0.22 -0.14 -0.55 8.40 7.93 2owpB1 ALA 55 HA 0.05 0.05 0.47 -0.75 4.34 4.15 2owpB1 ALA 55 HB3 0.01 0.05 0.05 -0.04 1.41 1.47 2owpB1 ILE 56 H 0.01 0.39 -0.37 -0.55 8.25 7.72 2owpB1 ILE 56 HA 0.05 0.01 0.29 -0.75 4.18 3.78 2owpB1 ILE 56 HB -0.05 0.11 0.05 -0.04 1.89 1.96 2owpB1 ILE 56 HG12 -0.18 -0.04 -0.14 -0.04 1.49 1.08 2owpB1 ILE 56 HG13 -0.08 0.06 -0.23 -0.04 1.21 0.92 2owpB1 ILE 56 HG23 -0.34 0.00 -0.17 -0.04 0.93 0.39 2owpB1 ILE 56 HD13 -0.09 -0.02 -0.34 -0.04 0.88 0.39 2owpB1 ARG 57 H 0.08 0.60 -0.05 -0.55 8.46 8.54 2owpB1 ARG 57 HA 0.03 0.07 0.38 -0.75 4.34 4.06 2owpB1 ARG 57 HB2 0.09 0.03 0.12 -0.04 1.90 2.10 2owpB1 ARG 57 HB3 0.01 -0.04 -0.04 -0.04 1.80 1.69 2owpB1 ARG 57 HG2 -0.02 0.04 0.03 -0.04 1.67 1.67 2owpB1 ARG 57 HG3 0.08 0.09 0.04 -0.04 1.67 1.84 2owpB1 ARG 57 HD2 -0.21 -0.07 -0.05 -0.04 3.22 2.85 2owpB1 ARG 57 HD3 -0.12 -0.02 -0.03 -0.04 3.22 3.01 2owpB1 ALA 58 H 0.08 0.45 -0.28 -0.55 8.40 8.10 2owpB1 ALA 58 HA 0.02 0.03 0.42 -0.75 4.34 4.06 2owpB1 ALA 58 HB3 0.06 0.00 0.08 -0.04 1.41 1.51 2owpB1 TRP 59 H 0.24 0.52 -0.18 -0.55 7.97 8.00 2owpB1 TRP 59 HA -0.02 -0.00 0.46 -0.75 4.62 4.30 2owpB1 TRP 59 HB2 -0.03 -0.02 0.07 -0.04 3.23 3.21 2owpB1 TRP 59 HB3 -0.05 0.16 0.15 -0.04 3.23 3.45 2owpB1 TRP 59 HD1 -0.01 -0.00 -0.03 -0.04 7.22 7.14 2owpB1 TRP 59 HE1 0.00 -0.03 -0.07 -0.04 10.20 10.06 2owpB1 TRP 59 HE3 -0.09 0.15 -0.06 -0.04 7.59 7.56 2owpB1 TRP 59 HZ2 0.01 -0.03 -0.07 -0.04 7.44 7.31 2owpB1 TRP 59 HZ3 -0.06 0.02 -0.10 -0.04 7.13 6.95 2owpB1 TRP 59 HH2 0.00 0.00 -0.09 -0.04 7.19 7.06 2owpB1 ARG 60 H 0.07 0.51 -0.14 -0.55 8.46 8.35 2owpB1 ARG 60 HA -0.82 -0.00 0.32 -0.75 4.34 3.08 2owpB1 ARG 60 HB2 -0.08 0.14 0.08 -0.04 1.90 2.00 2owpB1 ARG 60 HB3 -0.17 -0.03 -0.04 -0.04 1.80 1.53 2owpB1 ARG 60 HG2 0.01 -0.08 -0.02 -0.04 1.67 1.53 2owpB1 ARG 60 HG3 0.12 0.18 -0.00 -0.04 1.67 1.92 2owpB1 ARG 60 HD2 -0.02 0.06 -0.02 -0.04 3.22 3.20 2owpB1 ARG 60 HD3 -0.03 -0.03 -0.07 -0.04 3.22 3.06 2owpB1 GLU 61 H -0.12 0.31 -0.40 -0.55 8.60 7.84 2owpB1 GLU 61 HA -0.13 0.02 0.43 -0.75 4.29 3.87 2owpB1 GLU 61 HB2 -0.06 0.19 0.09 -0.04 2.09 2.27 2owpB1 GLU 61 HB3 -0.06 -0.08 0.05 -0.04 1.99 1.85 2owpB1 GLU 61 HG2 -0.05 0.26 0.09 -0.04 2.34 2.60 2owpB1 GLU 61 HG3 -0.03 -0.10 0.02 -0.04 2.34 2.19 2owpB1 ARG 62 H -0.26 0.35 -0.34 -0.55 8.46 7.66 2owpB1 ARG 62 HA -0.12 0.17 0.92 -0.75 4.34 4.56 2owpB1 ARG 62 HB2 -0.06 -0.09 0.08 -0.04 1.90 1.79 2owpB1 ARG 62 HB3 -0.06 -0.05 -0.07 -0.04 1.80 1.58 2owpB1 ARG 62 HG2 -0.07 0.19 0.10 -0.04 1.67 1.85 2owpB1 ARG 62 HG3 -0.14 0.09 -0.12 -0.04 1.67 1.46 2owpB1 ARG 62 HD2 0.02 -0.05 -0.05 -0.04 3.22 3.09 2owpB1 ARG 62 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.11 2owpB1 CYS 63 H -0.53 0.27 0.01 -0.55 8.50 7.70 2owpB1 CYS 63 HA -0.21 -0.04 0.35 -0.75 4.58 3.93 2owpB1 CYS 63 HB2 -0.43 -0.08 0.05 -0.04 2.97 2.46 2owpB1 CYS 63 HB3 -1.70 0.02 0.02 -0.04 2.97 1.27 2owpB1 GLU 64 H -0.06 -0.00 0.14 -0.55 8.60 8.13 2owpB1 GLU 64 HA -0.07 0.13 0.62 -0.75 4.29 4.21 2owpB1 GLU 64 HB2 0.02 -0.08 0.09 -0.04 2.09 2.08 2owpB1 GLU 64 HB3 -0.01 0.08 0.04 -0.04 1.99 2.05 2owpB1 GLU 64 HG2 0.00 -0.05 0.08 -0.04 2.34 2.33 2owpB1 GLU 64 HG3 0.01 -0.05 0.03 -0.04 2.34 2.30 2owpB1 PRO 65 HA -0.10 0.06 0.39 -0.51 4.44 4.28 2owpB1 PRO 65 HB2 -0.05 0.15 -0.05 -0.04 2.28 2.29 2owpB1 PRO 65 HB3 -0.08 0.04 0.10 -0.04 2.02 2.04 2owpB1 PRO 65 HG2 -0.05 -0.03 0.05 -0.04 2.03 1.97 2owpB1 PRO 65 HG3 -0.07 0.07 0.08 -0.04 2.03 2.07 2owpB1 PRO 65 HD2 -0.04 -0.00 0.18 -0.04 3.68 3.77 2owpB1 PRO 65 HD3 -0.08 0.22 0.26 -0.04 3.65 4.01 2owpB1 VAL 66 H -0.05 0.15 0.09 -0.55 8.24 7.89 2owpB1 VAL 66 HA 0.02 0.04 0.39 -0.75 4.13 3.82 2owpB1 VAL 66 HB -0.03 0.01 0.02 -0.04 2.12 2.08 2owpB1 VAL 66 HG13 -0.03 -0.02 -0.03 -0.04 0.97 0.85 2owpB1 VAL 66 HG23 -0.05 0.05 -0.24 -0.04 0.95 0.67 2owpB1 PRO 67 HA 0.01 0.11 0.62 -0.51 4.44 4.68 2owpB1 PRO 67 HB2 0.05 -0.15 -0.01 -0.04 2.28 2.13 2owpB1 PRO 67 HB3 0.04 0.01 0.11 -0.04 2.02 2.14 2owpB1 PRO 67 HG2 0.09 -0.03 0.01 -0.04 2.03 2.06 2owpB1 PRO 67 HG3 0.06 0.10 0.04 -0.04 2.03 2.19 2owpB1 PRO 67 HD2 0.05 0.07 0.15 -0.04 3.68 3.90 2owpB1 PRO 67 HD3 0.06 0.20 0.14 -0.04 3.65 4.00 2owpB1 LYS 68 H 0.00 0.14 0.18 -0.55 8.42 8.19 2owpB1 LYS 68 HA -0.01 0.22 0.41 -0.75 4.32 4.19 2owpB1 LYS 68 HB2 0.00 -0.07 0.18 -0.04 1.87 1.94 2owpB1 LYS 68 HB3 0.00 -0.01 -0.05 -0.04 1.79 1.69 2owpB1 LYS 68 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 2owpB1 LYS 68 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.46 2owpB1 LYS 68 HD2 -0.02 0.15 0.06 -0.04 1.69 1.84 2owpB1 LYS 68 HD3 -0.02 -0.00 0.05 -0.04 1.68 1.67 2owpB1 LYS 68 HE2 -0.02 -0.07 0.03 -0.04 2.99 2.89 2owpB1 LYS 68 HE3 -0.02 -0.09 0.03 -0.04 2.99 2.87 2owpB1 SER 69 H 0.02 -0.04 -0.22 -0.55 8.46 7.67 2owpB1 SER 69 HA 0.02 0.19 0.49 -0.75 4.49 4.43 2owpB1 SER 69 HB2 0.04 0.05 0.15 -0.04 3.95 4.14 2owpB1 SER 69 HB3 0.02 0.04 0.08 -0.04 3.93 4.04 2owpB1 ARG 70 H 0.03 0.40 -0.58 -0.55 8.46 7.75 2owpB1 ARG 70 HA 0.10 0.13 0.54 -0.75 4.34 4.36 2owpB1 ARG 70 HB2 0.02 0.01 0.07 -0.04 1.90 1.96 2owpB1 ARG 70 HB3 -0.00 0.06 0.05 -0.04 1.80 1.87 2owpB1 ARG 70 HG2 0.01 -0.05 -0.41 -0.04 1.67 1.18 2owpB1 ARG 70 HG3 0.04 -0.03 -0.10 -0.04 1.67 1.54 2owpB1 ARG 70 HD2 -0.12 -0.03 -0.08 -0.04 3.22 2.95 2owpB1 ARG 70 HD3 -0.07 0.04 -0.09 -0.04 3.22 3.06 2owpB1 LYS 71 H 0.12 0.58 0.39 -0.55 8.42 8.96 2owpB1 LYS 71 HA -0.02 0.11 0.89 -0.75 4.32 4.54 2owpB1 LYS 71 HB2 0.02 0.11 -0.08 -0.04 1.87 1.88 2owpB1 LYS 71 HB3 0.03 -0.10 0.10 -0.04 1.79 1.78 2owpB1 LYS 71 HG2 -0.29 0.18 -0.09 -0.04 1.46 1.22 2owpB1 LYS 71 HG3 -0.06 -0.02 0.06 -0.04 1.46 1.40 2owpB1 LYS 71 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.65 2owpB1 LYS 71 HD3 0.08 -0.04 -0.05 -0.04 1.68 1.62 2owpB1 LYS 71 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 2owpB1 LYS 71 HE3 0.06 -0.05 -0.01 -0.04 2.99 2.94 2owpB1 LEU 72 H -0.06 0.12 0.16 -0.55 8.37 8.05 2owpB1 LEU 72 HA 0.11 0.26 0.78 -0.75 4.35 4.75 2owpB1 LEU 72 HB2 0.03 -0.06 0.09 -0.04 1.64 1.65 2owpB1 LEU 72 HB3 0.12 0.03 0.07 -0.04 1.64 1.82 2owpB1 LEU 72 HG 0.04 -0.01 -0.00 -0.04 1.64 1.63 2owpB1 LEU 72 HD13 0.22 -0.00 -0.05 -0.04 0.93 1.06 2owpB1 LEU 72 HD23 0.15 0.01 -0.14 -0.04 0.89 0.88 2owpB1 HIS 73 H 0.16 0.75 0.25 -0.55 8.41 9.02 2owpB1 HIS 73 HA 0.05 0.08 0.57 -0.75 4.63 4.58 2owpB1 HIS 73 HB2 0.04 -0.02 -0.06 -0.04 3.26 3.17 2owpB1 HIS 73 HB3 0.03 -0.03 0.03 -0.04 3.20 3.19 2owpB1 HIS 73 HD2 0.07 -0.07 -0.30 -0.04 6.97 6.62 2owpB1 HIS 73 HE1 0.03 -0.03 -0.08 -0.04 7.75 7.63 2owpB1 ARG 74 H 0.10 0.14 0.12 -0.55 8.46 8.27 2owpB1 ARG 74 HA 0.04 0.03 0.35 -0.75 4.34 4.01 2owpB1 ARG 74 HB2 0.07 0.07 -0.25 -0.04 1.90 1.75 2owpB1 ARG 74 HB3 0.03 0.03 0.14 -0.04 1.80 1.97 2owpB1 ARG 74 HG2 0.03 0.02 0.04 -0.04 1.67 1.72 2owpB1 ARG 74 HG3 0.07 -0.06 -0.00 -0.04 1.67 1.64 2owpB1 ARG 74 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2owpB1 ARG 74 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.17 2owpB1 THR 75 H 0.04 -0.01 -0.07 -0.55 8.28 7.69 2owpB1 THR 75 HA -0.01 0.34 0.85 -0.75 4.39 4.82 2owpB1 THR 75 HB -0.00 -0.07 0.08 -0.04 4.32 4.29 2owpB1 THR 75 HG23 -0.21 -0.00 -0.21 -0.04 1.22 0.76 2owpB1 VAL 76 H -0.08 0.81 0.43 -0.55 8.24 8.85 2owpB1 VAL 76 HA -0.07 0.10 0.94 -0.75 4.13 4.34 2owpB1 VAL 76 HB -0.04 -0.00 0.20 -0.04 2.12 2.24 2owpB1 VAL 76 HG13 -0.04 -0.02 -0.13 -0.04 0.97 0.74 2owpB1 VAL 76 HG23 -0.02 0.04 -0.14 -0.04 0.95 0.79 2owpB1 VAL 77 H -0.13 0.20 0.13 -0.55 8.24 7.89 2owpB1 VAL 77 HA -0.22 0.29 1.06 -0.75 4.13 4.51 2owpB1 VAL 77 HB -0.19 -0.04 0.14 -0.04 2.12 1.99 2owpB1 VAL 77 HG13 -0.30 -0.01 -0.17 -0.04 0.97 0.45 2owpB1 VAL 77 HG23 -0.33 -0.00 -0.15 -0.04 0.95 0.43 2owpB1 THR 78 H -0.14 0.75 0.36 -0.55 8.28 8.70 2owpB1 THR 78 HA -0.23 0.12 1.00 -0.75 4.39 4.53 2owpB1 THR 78 HB -0.09 -0.02 0.14 -0.04 4.32 4.32 2owpB1 THR 78 HG23 -0.43 0.00 -0.05 -0.04 1.22 0.70 2owpB1 THR 79 H -0.34 0.08 0.25 -0.55 8.28 7.72 2owpB1 THR 79 HA -0.17 0.27 1.14 -0.75 4.39 4.88 2owpB1 THR 79 HB -0.03 0.20 0.02 -0.04 4.32 4.47 2owpB1 THR 79 HG23 -0.23 -0.01 -0.36 -0.04 1.22 0.58 2owpB1 PHE 80 H 0.26 0.76 0.24 -0.55 8.34 9.05 2owpB1 PHE 80 HA 0.08 0.15 0.88 -0.75 4.62 4.98 2owpB1 PHE 80 HB2 0.27 -0.04 0.05 -0.04 3.15 3.39 2owpB1 PHE 80 HB3 0.13 0.02 -0.03 -0.04 3.06 3.14 2owpB1 PHE 80 HD2 0.10 0.01 -0.19 -0.04 7.28 7.15 2owpB1 PHE 80 HE2 0.03 -0.01 -0.12 -0.04 7.38 7.24 2owpB1 PHE 80 HZ 0.01 0.01 -0.10 -0.04 7.32 7.19 2owpB1 GLY 81 H 0.14 0.54 0.37 -0.55 8.43 8.94 2owpB1 GLY 81 HA2 0.07 0.05 0.44 -0.51 4.01 4.06 2owpB1 GLY 81 HA3 0.09 0.15 0.74 -0.51 4.01 4.49 2owpB1 THR 82 H -0.04 0.18 0.26 -0.55 8.28 8.13 2owpB1 THR 82 HA 0.07 0.15 0.78 -0.75 4.39 4.64 2owpB1 THR 82 HB -0.01 -0.01 0.12 -0.04 4.32 4.38 2owpB1 THR 82 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.11 2owpB1 ASP 83 H -0.21 0.18 0.11 -0.55 8.40 7.94 2owpB1 ASP 83 HA -0.51 0.25 1.04 -0.75 4.63 4.66 2owpB1 ASP 83 HB2 -1.01 0.02 0.05 -0.04 2.71 1.74 2owpB1 ASP 83 HB3 -0.64 0.06 0.21 -0.04 2.70 2.29 2owpB1 PHE 84 H 0.23 0.33 0.12 -0.55 8.34 8.47 2owpB1 PHE 84 HA 0.32 0.30 1.11 -0.75 4.62 5.59 2owpB1 PHE 84 HB2 0.29 -0.01 0.09 -0.04 3.15 3.48 2owpB1 PHE 84 HB3 0.18 0.03 0.11 -0.04 3.06 3.34 2owpB1 PHE 84 HD2 0.06 0.07 0.04 -0.04 7.28 7.41 2owpB1 PHE 84 HE2 -0.04 0.01 -0.03 -0.04 7.38 7.28 2owpB1 PHE 84 HZ -0.04 -0.01 -0.03 -0.04 7.32 7.21 2owpB1 ALA 85 H 0.49 0.66 0.44 -0.55 8.40 9.44 2owpB1 ALA 85 HA 0.26 0.11 0.85 -0.75 4.34 4.81 2owpB1 ALA 85 HB3 -0.09 0.00 -0.12 -0.04 1.41 1.16 2owpB1 THR 86 H 0.13 0.56 0.43 -0.55 8.28 8.85 2owpB1 THR 86 HA 0.23 0.30 1.01 -0.75 4.39 5.18 2owpB1 THR 86 HB 0.11 0.12 0.07 -0.04 4.32 4.59 2owpB1 THR 86 HG23 0.19 -0.03 -0.03 -0.04 1.22 1.31 2owpB1 VAL 87 H 0.21 0.76 0.36 -0.55 8.24 9.01 2owpB1 VAL 87 HA -0.16 0.26 1.05 -0.75 4.13 4.53 2owpB1 VAL 87 HB 0.06 0.03 0.12 -0.04 2.12 2.29 2owpB1 VAL 87 HG13 -1.13 -0.02 -0.20 -0.04 0.97 -0.42 2owpB1 VAL 87 HG23 -0.44 -0.04 -0.20 -0.04 0.95 0.24 2owpB1 SER 88 H -0.09 0.51 0.34 -0.55 8.46 8.67 2owpB1 SER 88 HA 0.05 0.40 1.14 -0.75 4.49 5.33 2owpB1 SER 88 HB2 -0.00 -0.08 0.19 -0.04 3.95 4.02 2owpB1 SER 88 HB3 0.03 0.00 0.05 -0.04 3.93 3.97 2owpB1 THR 89 H 0.12 0.75 0.36 -0.55 8.28 8.96 2owpB1 THR 89 HA 0.08 0.24 0.69 -0.75 4.39 4.65 2owpB1 THR 89 HB 0.10 -0.07 -0.15 -0.04 4.32 4.15 2owpB1 THR 89 HG23 0.35 -0.00 -0.14 -0.04 1.22 1.39 2owpB1 GLU 90 H 0.14 0.52 0.29 -0.55 8.60 9.00 2owpB1 GLU 90 HA 0.07 0.32 0.98 -0.75 4.29 4.91 2owpB1 GLU 90 HB2 0.12 -0.03 0.12 -0.04 2.09 2.25 2owpB1 GLU 90 HB3 0.01 0.01 0.20 -0.04 1.99 2.17 2owpB1 GLU 90 HG2 -0.01 0.06 0.10 -0.04 2.34 2.44 2owpB1 GLU 90 HG3 0.04 -0.07 -0.10 -0.04 2.34 2.17 2owpB1 PHE 91 H -0.22 0.56 0.33 -0.55 8.34 8.46 2owpB1 PHE 91 HA 0.20 0.24 0.70 -0.75 4.62 5.00 2owpB1 PHE 91 HB2 0.09 0.03 -0.03 -0.04 3.15 3.20 2owpB1 PHE 91 HB3 0.11 0.05 -0.20 -0.04 3.06 2.97 2owpB1 PHE 91 HD2 0.10 0.04 -0.42 -0.04 7.28 6.96 2owpB1 PHE 91 HE2 0.09 0.04 -0.31 -0.04 7.38 7.16 2owpB1 PHE 91 HZ 0.09 -0.00 -0.12 -0.04 7.32 7.25 2owpB1 THR 92 H 0.31 0.62 0.37 -0.55 8.28 9.02 2owpB1 THR 92 HA 0.09 0.22 0.84 -0.75 4.39 4.78 2owpB1 THR 92 HB 0.10 0.06 0.14 -0.04 4.32 4.57 2owpB1 THR 92 HG23 -0.01 -0.00 -0.13 -0.04 1.22 1.04 2owpB1 SER 93 H 0.10 0.45 0.24 -0.55 8.46 8.70 2owpB1 SER 93 HA 0.10 0.28 0.22 -0.75 4.49 4.33 2owpB1 SER 93 HB2 0.08 -0.16 0.00 -0.04 3.95 3.83 2owpB1 SER 93 HB3 0.15 0.17 -0.14 -0.04 3.93 4.06 2owpB1 ASP 94 H 0.05 0.12 0.08 -0.55 8.40 8.10 2owpB1 ASP 94 HA 0.04 0.23 0.73 -0.75 4.63 4.88 2owpB1 ASP 94 HB2 0.03 -0.04 0.05 -0.04 2.71 2.71 2owpB1 ASP 94 HB3 0.03 0.04 0.12 -0.04 2.70 2.84 2owpB1 ALA 95 H 0.06 -0.01 -0.20 -0.55 8.40 7.70 2owpB1 ALA 95 HA 0.03 0.13 0.50 -0.75 4.34 4.25 2owpB1 ALA 95 HB3 0.05 -0.00 0.04 -0.04 1.41 1.46 2owpB1 THR 96 H 0.05 0.26 -0.37 -0.55 8.28 7.68 2owpB1 THR 96 HA 0.03 0.17 0.61 -0.75 4.39 4.45 2owpB1 THR 96 HB 0.06 0.09 -0.18 -0.04 4.32 4.25 2owpB1 THR 96 HG23 0.08 0.01 -0.10 -0.04 1.22 1.16 2owpB1 PRO 97 HA 0.01 0.19 0.76 -0.51 4.44 4.89 2owpB1 PRO 97 HB2 0.00 -0.01 0.09 -0.04 2.28 2.32 2owpB1 PRO 97 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 2owpB1 PRO 97 HG2 0.01 0.01 0.01 -0.04 2.03 2.01 2owpB1 PRO 97 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 2owpB1 PRO 97 HD2 0.02 0.08 0.20 -0.04 3.68 3.93 2owpB1 PRO 97 HD3 0.02 0.16 0.10 -0.04 3.65 3.88 2owpB1 LEU 98 H 0.01 -0.02 -0.35 -0.55 8.37 7.47 2owpB1 LEU 98 HA -0.02 0.04 0.38 -0.75 4.35 3.99 2owpB1 LEU 98 HB2 -0.01 -0.04 -0.11 -0.04 1.64 1.45 2owpB1 LEU 98 HB3 -0.02 0.15 -0.11 -0.04 1.64 1.62 2owpB1 LEU 98 HG 0.01 -0.06 -0.04 -0.04 1.64 1.51 2owpB1 LEU 98 HD13 0.01 0.01 -0.14 -0.04 0.93 0.77 2owpB1 LEU 98 HD23 -0.00 -0.02 -0.23 -0.04 0.89 0.60 2owpB1 LEU 99 H -0.06 0.68 0.44 -0.55 8.37 8.89 2owpB1 LEU 99 HA -0.13 0.14 0.81 -0.75 4.35 4.42 2owpB1 LEU 99 HB2 -0.08 -0.01 0.01 -0.04 1.64 1.52 2owpB1 LEU 99 HB3 -0.08 0.03 0.10 -0.04 1.64 1.64 2owpB1 LEU 99 HG -0.14 0.09 -0.27 -0.04 1.64 1.28 2owpB1 LEU 99 HD13 -0.11 -0.00 0.02 -0.04 0.93 0.79 2owpB1 LEU 99 HD23 -0.07 -0.02 -0.10 -0.04 0.89 0.67 2owpB1 GLY 100 H -0.46 0.70 0.45 -0.55 8.43 8.57 2owpB1 GLY 100 HA2 -0.43 0.20 0.96 -0.51 4.01 4.23 2owpB1 GLY 100 HA3 -1.91 -0.01 0.36 -0.51 4.01 1.94 2owpB1 ARG 101 H -0.11 0.79 0.49 -0.55 8.46 9.08 2owpB1 ARG 101 HA 0.02 0.25 1.09 -0.75 4.34 4.95 2owpB1 ARG 101 HB2 -0.03 -0.07 0.11 -0.04 1.90 1.87 2owpB1 ARG 101 HB3 0.00 0.01 0.04 -0.04 1.80 1.82 2owpB1 ARG 101 HG2 -0.04 -0.04 -0.04 -0.04 1.67 1.52 2owpB1 ARG 101 HG3 -0.05 0.09 -0.08 -0.04 1.67 1.59 2owpB1 ARG 101 HD2 -0.06 -0.02 -0.16 -0.04 3.22 2.94 2owpB1 ARG 101 HD3 -0.10 0.02 -0.31 -0.04 3.22 2.80 2owpB1 GLN 102 H 0.21 0.79 0.35 -0.55 8.47 9.27 2owpB1 GLN 102 HA 0.22 0.33 0.93 -0.75 4.36 5.08 2owpB1 GLN 102 HB2 0.36 -0.03 -0.14 -0.04 2.15 2.30 2owpB1 GLN 102 HB3 0.32 -0.00 0.03 -0.04 2.02 2.33 2owpB1 GLN 102 HG2 0.23 0.11 -0.06 -0.04 2.40 2.63 2owpB1 GLN 102 HG3 0.20 -0.01 0.01 -0.04 2.39 2.55 2owpB1 GLN 102 HE21 0.39 -0.03 -0.11 -0.04 6.97 7.18 2owpB1 GLN 102 HE22 0.48 0.04 -0.13 -0.04 7.69 8.04 2owpB1 GLN 104 HA -0.03 -0.01 0.55 -0.75 4.36 4.12 2owpB1 GLN 104 HB2 0.34 -0.03 0.15 -0.04 2.15 2.56 2owpB1 GLN 104 HB3 -0.32 -0.01 -0.02 -0.04 2.02 1.63 2owpB1 GLN 104 HG2 -0.05 -0.03 0.07 -0.04 2.40 2.35 2owpB1 GLN 104 HG3 0.16 -0.02 -0.07 -0.04 2.39 2.42 2owpB1 GLN 104 HE21 0.14 0.01 -0.09 -0.04 6.97 6.99 2owpB1 GLN 104 HE22 0.08 -0.02 -0.07 -0.04 7.69 7.64 2owpB1 THR 105 H -0.12 0.58 0.43 -0.55 8.28 8.62 2owpB1 THR 105 HA 0.14 0.23 1.16 -0.75 4.39 5.17 2owpB1 THR 105 HB -0.07 -0.14 0.23 -0.04 4.32 4.30 2owpB1 THR 105 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 2owpB1 TRP 106 H 0.38 0.83 0.41 -0.55 7.97 9.04 2owpB1 TRP 106 HA 0.04 0.28 1.07 -0.75 4.62 5.26 2owpB1 TRP 106 HB2 0.06 -0.06 -0.03 -0.04 3.23 3.17 2owpB1 TRP 106 HB3 0.27 -0.01 -0.14 -0.04 3.23 3.31 2owpB1 TRP 106 HD1 -0.05 0.07 -0.31 -0.04 7.22 6.90 2owpB1 TRP 106 HE1 0.03 0.05 -0.11 -0.04 10.20 10.13 2owpB1 TRP 106 HE3 0.24 -0.02 -0.35 -0.04 7.59 7.42 2owpB1 TRP 106 HZ2 0.07 -0.01 -0.11 -0.04 7.44 7.36 2owpB1 TRP 106 HZ3 0.13 0.16 -0.30 -0.04 7.13 7.08 2owpB1 TRP 106 HH2 0.06 0.08 -0.21 -0.04 7.19 7.07 2owpB1 ALA 107 H 0.29 0.75 0.44 -0.55 8.40 9.33 2owpB1 ALA 107 HA 0.31 0.30 0.92 -0.75 4.34 5.11 2owpB1 ALA 107 HB3 -0.00 -0.01 -0.02 -0.04 1.41 1.34 2owpB1 ARG 108 H -0.45 0.65 0.22 -0.55 8.46 8.32 2owpB1 ARG 108 HA -0.45 0.37 0.71 -0.75 4.34 4.22 2owpB1 ARG 108 HB2 -2.21 -0.02 -0.06 -0.04 1.90 -0.43 2owpB1 ARG 108 HB3 -0.84 -0.03 0.19 -0.04 1.80 1.09 2owpB1 ARG 108 HG2 -0.45 0.10 -0.22 -0.04 1.67 1.05 2owpB1 ARG 108 HG3 -0.91 -0.06 -0.17 -0.04 1.67 0.49 2owpB1 ARG 108 HD2 -0.37 -0.06 -0.20 -0.04 3.22 2.56 2owpB1 ARG 108 HD3 -0.31 -0.03 -0.12 -0.04 3.22 2.71 2owpB1 LEU 109 H -0.18 0.30 0.04 -0.55 8.37 7.99 2owpB1 LEU 109 HA -0.14 0.08 0.19 -0.75 4.35 3.72 2owpB1 LEU 109 HB2 -0.06 0.02 0.04 -0.04 1.64 1.60 2owpB1 LEU 109 HB3 -0.05 -0.02 0.03 -0.04 1.64 1.55 2owpB1 LEU 109 HG -0.25 0.00 -0.17 -0.04 1.64 1.18 2owpB1 LEU 109 HD13 -0.50 0.01 -0.04 -0.04 0.93 0.35 2owpB1 LEU 109 HD23 -0.23 0.00 -0.05 -0.04 0.89 0.57 2owpB1 SER 110 H -0.13 0.24 -0.03 -0.55 8.46 7.99 2owpB1 SER 110 HA -0.10 0.20 0.34 -0.75 4.49 4.18 2owpB1 SER 110 HB2 -0.04 0.01 0.14 -0.04 3.95 4.02 2owpB1 SER 110 HB3 -0.03 0.15 -0.01 -0.04 3.93 4.00 2owpB1 PRO 111 HA -0.12 0.11 0.44 -0.51 4.44 4.37 2owpB1 PRO 111 HB2 -0.04 0.02 0.05 -0.04 2.28 2.27 2owpB1 PRO 111 HB3 -0.06 0.06 0.09 -0.04 2.02 2.07 2owpB1 PRO 111 HG2 -0.05 0.05 0.09 -0.04 2.03 2.08 2owpB1 PRO 111 HG3 -0.08 0.08 0.07 -0.04 2.03 2.06 2owpB1 PRO 111 HD2 -0.05 0.08 0.21 -0.04 3.68 3.87 2owpB1 PRO 111 HD3 -0.09 0.19 0.15 -0.04 3.65 3.87 2owpB1 ALA 112 H -0.03 0.08 -0.13 -0.55 8.40 7.77 2owpB1 ALA 112 HA -0.01 0.11 0.40 -0.75 4.34 4.09 2owpB1 ALA 112 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40 2owpB1 ASP 113 H -0.03 -0.03 -0.31 -0.55 8.40 7.49 2owpB1 ASP 113 HA 0.04 0.08 0.45 -0.75 4.63 4.44 2owpB1 ASP 113 HB2 -0.03 -0.14 0.09 -0.04 2.71 2.58 2owpB1 ASP 113 HB3 0.04 0.10 -0.01 -0.04 2.70 2.79 2owpB1 GLY 114 H -0.09 0.23 -0.24 -0.55 8.43 7.79 2owpB1 GLY 114 HA2 -0.14 -0.02 0.31 -0.51 4.01 3.64 2owpB1 GLY 114 HA3 0.04 0.09 0.43 -0.51 4.01 4.06 2owpB1 TRP 115 H 0.33 0.07 0.14 -0.55 7.97 7.97 2owpB1 TRP 115 HA 0.14 0.09 0.33 -0.75 4.62 4.43 2owpB1 TRP 115 HB2 0.14 -0.01 0.11 -0.04 3.23 3.42 2owpB1 TRP 115 HB3 0.33 0.01 -0.11 -0.04 3.23 3.42 2owpB1 TRP 115 HD1 -0.00 0.00 -0.01 -0.04 7.22 7.17 2owpB1 TRP 115 HE1 -0.04 -0.02 -0.06 -0.04 10.20 10.04 2owpB1 TRP 115 HE3 0.26 0.04 -0.35 -0.04 7.59 7.50 2owpB1 TRP 115 HZ2 -0.06 0.08 -0.06 -0.04 7.44 7.37 2owpB1 TRP 115 HZ3 0.13 0.04 -0.63 -0.04 7.13 6.63 2owpB1 TRP 115 HH2 -0.02 -0.05 -0.45 -0.04 7.19 6.63 2owpB1 LYS 116 H 0.36 0.57 0.39 -0.55 8.42 9.18 2owpB1 LYS 116 HA 0.11 0.31 0.74 -0.75 4.32 4.74 2owpB1 LYS 116 HB2 0.01 -0.07 -0.01 -0.04 1.87 1.76 2owpB1 LYS 116 HB3 -0.00 -0.08 -0.19 -0.04 1.79 1.48 2owpB1 LYS 116 HG2 0.15 0.01 -0.30 -0.04 1.46 1.28 2owpB1 LYS 116 HG3 0.17 0.20 -0.39 -0.04 1.46 1.40 2owpB1 LYS 116 HD2 0.12 -0.10 -0.14 -0.04 1.69 1.53 2owpB1 LYS 116 HD3 0.26 -0.16 -0.18 -0.04 1.68 1.55 2owpB1 LYS 116 HE2 0.15 -0.17 -0.02 -0.04 2.99 2.90 2owpB1 LYS 116 HE3 0.18 0.02 -0.06 -0.04 2.99 3.08 2owpB1 ILE 117 H -0.70 0.77 0.38 -0.55 8.25 8.15 2owpB1 ILE 117 HA -1.11 0.17 0.85 -0.75 4.18 3.34 2owpB1 ILE 117 HB -1.46 -0.04 0.24 -0.04 1.89 0.59 2owpB1 ILE 117 HG12 -1.77 -0.01 -0.04 -0.04 1.49 -0.36 2owpB1 ILE 117 HG13 -2.64 -0.00 -0.01 -0.04 1.21 -1.48 2owpB1 ILE 117 HG23 -0.93 -0.02 -0.11 -0.04 0.93 -0.17 2owpB1 ILE 117 HD13 -1.05 0.00 -0.09 -0.04 0.88 -0.30 2owpB1 VAL 118 H -0.37 0.66 0.43 -0.55 8.24 8.41 2owpB1 VAL 118 HA 0.02 0.10 0.98 -0.75 4.13 4.48 2owpB1 VAL 118 HB -0.41 -0.06 0.08 -0.04 2.12 1.69 2owpB1 VAL 118 HG13 -0.76 0.01 -0.08 -0.04 0.97 0.10 2owpB1 VAL 118 HG23 -0.19 0.04 -0.13 -0.04 0.95 0.63 2owpB1 ALA 119 H -0.29 0.35 0.27 -0.55 8.40 8.19 2owpB1 ALA 119 HA -0.01 0.26 0.62 -0.75 4.34 4.46 2owpB1 ALA 119 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 2owpB1 ALA 120 H 0.01 0.53 0.40 -0.55 8.40 8.79 2owpB1 ALA 120 HA 0.03 0.14 0.75 -0.75 4.34 4.50 2owpB1 ALA 120 HB3 0.12 0.01 0.04 -0.04 1.41 1.54 2owpB1 HIS 121 H 0.18 0.30 0.24 -0.55 8.41 8.58 2owpB1 HIS 121 HA 0.12 0.27 0.95 -0.75 4.63 5.21 2owpB1 HIS 121 HB2 0.13 -0.04 -0.07 -0.04 3.26 3.25 2owpB1 HIS 121 HB3 0.11 -0.02 0.12 -0.04 3.20 3.37 2owpB1 HIS 121 HD2 0.13 0.20 -0.12 -0.04 6.97 7.13 2owpB1 HIS 121 HE1 0.03 -0.04 -0.05 -0.04 7.75 7.64 2owpB1 VAL 122 H 0.34 0.76 0.33 -0.55 8.24 9.12 2owpB1 VAL 122 HA 0.22 0.33 1.15 -0.75 4.13 5.07 2owpB1 VAL 122 HB 0.16 -0.14 0.13 -0.04 2.12 2.22 2owpB1 VAL 122 HG13 0.31 0.00 -0.07 -0.04 0.97 1.17 2owpB1 VAL 122 HG23 0.17 -0.01 -0.14 -0.04 0.95 0.93 2owpB1 SER 123 H 0.13 0.66 0.39 -0.55 8.46 9.09 2owpB1 SER 123 HA 0.11 0.13 0.59 -0.75 4.49 4.58 2owpB1 SER 123 HB2 0.04 0.02 0.09 -0.04 3.95 4.06 2owpB1 SER 123 HB3 0.09 0.07 -0.11 -0.04 3.93 3.94 2owpB1 LEU 124 H 0.04 0.24 0.22 -0.55 8.37 8.32 2owpB1 LEU 124 HA -0.07 0.33 0.97 -0.75 4.35 4.83 2owpB1 LEU 124 HB2 0.03 -0.02 0.07 -0.04 1.64 1.68 2owpB1 LEU 124 HB3 -0.00 -0.00 -0.10 -0.04 1.64 1.49 2owpB1 LEU 124 HG 0.11 -0.07 -0.18 -0.04 1.64 1.46 2owpB1 LEU 124 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.87 2owpB1 LEU 124 HD23 0.02 0.04 -0.21 -0.04 0.89 0.69 2owpB1 ILE 125 H -0.06 0.84 0.37 -0.55 8.25 8.85 2owpB1 ILE 125 HA -0.02 0.11 0.75 -0.75 4.18 4.27 2owpB1 ILE 125 HB -0.02 -0.07 0.13 -0.04 1.89 1.89 2owpB1 ILE 125 HG12 -0.06 0.02 -0.04 -0.04 1.49 1.37 2owpB1 ILE 125 HG13 -0.05 0.09 -0.17 -0.04 1.21 1.04 2owpB1 ILE 125 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.66 2owpB1 ILE 125 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.75 2owpB1 ALA 126 H -0.02 0.11 0.09 -0.55 8.40 8.04 2owpB1 ALA 126 HA -0.02 0.11 0.34 -0.75 4.34 4.02 2owpB1 ALA 126 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 2owpB1 PRO 128 HA -0.02 -0.01 -0.06 -0.51 4.44 3.84 2owpB1 PRO 128 HB2 -0.03 -0.02 0.04 -0.04 2.28 2.23 2owpB1 PRO 128 HB3 -0.03 0.00 0.06 -0.04 2.02 2.02 2owpB1 PRO 128 HG2 -0.04 -0.01 0.03 -0.04 2.03 1.96 2owpB1 PRO 128 HG3 -0.04 -0.00 0.01 -0.04 2.03 1.96 2owpB1 PRO 128 HD2 -0.05 -0.00 -0.18 -0.04 3.68 3.40 2owpB1 PRO 128 HD3 -0.05 0.05 -0.14 -0.04 3.65 3.47