============================================================================= 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 1.399 44.481 64.367 -99.200 -91.000 TYR 19 0.840 -0.137 37.192 61.871 -99.200 -91.000 PHE 34 1.000 -1.465 36.069 55.732 -99.200 -91.000 TRP 35 1.040 -8.858 37.123 51.723 -99.200 -91.000 TRP6 35 1.020 -8.159 38.044 49.670 -99.200 -91.000 HIS 36 0.900 -7.201 28.957 53.234 -99.200 -91.000 TYR 43 0.840 5.770 39.149 46.963 -99.200 -91.000 HIS 50 0.900 2.792 34.027 43.779 -99.200 -91.000 TRP 58 1.040 6.686 29.132 55.005 -99.200 -91.000 TRP6 58 1.020 5.942 30.860 56.401 -99.200 -91.000 HIS 72 0.900 13.439 47.533 67.621 -99.200 -91.000 PHE 79 1.000 -4.936 54.142 54.343 -99.200 -91.000 PHE 83 1.000 -6.926 48.419 52.133 -99.200 -91.000 PHE 90 1.000 11.217 41.155 61.623 -99.200 -91.000 TRP 104 1.040 -3.441 43.925 59.337 -99.200 -91.000 TRP6 104 1.020 -4.237 42.188 60.745 -99.200 -91.000 TRP 113 1.040 -10.283 45.013 61.688 -99.200 -91.000 TRP6 113 1.020 -9.729 46.508 59.948 -99.200 -91.000 HIS 119 0.900 8.021 42.509 50.434 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2owpA1 GLY 0 HA2 0.01 -0.01 0.07 -0.51 4.01 3.58 2owpA1 GLY 0 HA3 0.02 0.02 0.09 -0.51 4.01 3.63 2owpA1 GLU 2 HA 0.03 -0.04 0.29 -0.75 4.29 3.81 2owpA1 GLU 2 HB2 0.02 0.00 0.06 -0.04 2.09 2.14 2owpA1 GLU 2 HB3 0.02 -0.07 -0.00 -0.04 1.99 1.90 2owpA1 GLU 2 HG2 -0.00 0.12 -0.05 -0.04 2.34 2.37 2owpA1 GLU 2 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 2owpA1 VAL 3 H 0.01 0.10 0.14 -0.55 8.24 7.94 2owpA1 VAL 3 HA -0.12 0.32 1.00 -0.75 4.13 4.58 2owpA1 VAL 3 HB -0.02 -0.04 0.17 -0.04 2.12 2.19 2owpA1 VAL 3 HG13 -0.19 0.01 0.00 -0.04 0.97 0.76 2owpA1 VAL 3 HG23 0.10 0.00 0.03 -0.04 0.95 1.04 2owpA1 ASN 4 H -0.20 0.55 0.30 -0.55 8.53 8.63 2owpA1 ASN 4 HA -0.15 -0.05 0.39 -0.75 4.76 4.20 2owpA1 ASN 4 HB2 -0.09 0.13 -0.25 -0.04 2.88 2.63 2owpA1 ASN 4 HB3 -0.09 -0.01 0.19 -0.04 2.79 2.83 2owpA1 ASN 4 HD21 -0.12 0.04 0.07 -0.04 7.03 6.97 2owpA1 ASN 4 HD22 -0.09 0.00 0.01 -0.04 7.74 7.62 2owpA1 GLN 5 H -0.05 0.18 -0.22 -0.55 8.47 7.83 2owpA1 GLN 5 HA -0.02 0.16 0.55 -0.75 4.36 4.29 2owpA1 GLN 5 HB2 0.00 0.06 0.08 -0.04 2.15 2.25 2owpA1 GLN 5 HB3 0.00 -0.13 -0.02 -0.04 2.02 1.83 2owpA1 GLN 5 HG2 0.00 0.02 0.01 -0.04 2.40 2.38 2owpA1 GLN 5 HG3 0.01 0.08 -0.11 -0.04 2.39 2.33 2owpA1 GLN 5 HE21 0.03 0.02 -0.06 -0.04 6.97 6.92 2owpA1 GLN 5 HE22 0.02 -0.12 -0.04 -0.04 7.69 7.51 2owpA1 PRO 6 HA -0.05 0.10 0.27 -0.51 4.44 4.25 2owpA1 PRO 6 HB2 -0.02 0.00 0.03 -0.04 2.28 2.25 2owpA1 PRO 6 HB3 -0.03 0.06 0.10 -0.04 2.02 2.10 2owpA1 PRO 6 HG2 -0.02 0.04 0.11 -0.04 2.03 2.12 2owpA1 PRO 6 HG3 -0.03 0.12 0.14 -0.04 2.03 2.22 2owpA1 PRO 6 HD2 -0.01 0.05 0.21 -0.04 3.68 3.88 2owpA1 PRO 6 HD3 -0.02 0.24 0.32 -0.04 3.65 4.15 2owpA1 ASP 7 H -0.01 0.15 -0.15 -0.55 8.40 7.85 2owpA1 ASP 7 HA -0.02 0.09 0.47 -0.75 4.63 4.42 2owpA1 ASP 7 HB2 0.02 -0.00 0.04 -0.04 2.71 2.72 2owpA1 ASP 7 HB3 0.02 0.05 -0.01 -0.04 2.70 2.72 2owpA1 ILE 8 H -0.01 0.17 -0.32 -0.55 8.25 7.55 2owpA1 ILE 8 HA 0.06 0.07 0.31 -0.75 4.18 3.87 2owpA1 ILE 8 HB 0.01 0.05 0.08 -0.04 1.89 1.99 2owpA1 ILE 8 HG12 0.05 -0.15 -0.01 -0.04 1.49 1.33 2owpA1 ILE 8 HG13 0.10 0.16 0.02 -0.04 1.21 1.46 2owpA1 ILE 8 HG23 0.21 0.04 -0.09 -0.04 0.93 1.06 2owpA1 ILE 8 HD13 0.16 0.03 -0.05 -0.04 0.88 0.99 2owpA1 VAL 9 H -0.09 0.55 -0.12 -0.55 8.24 8.02 2owpA1 VAL 9 HA -0.24 0.01 0.31 -0.75 4.13 3.46 2owpA1 VAL 9 HB -0.11 0.08 0.05 -0.04 2.12 2.10 2owpA1 VAL 9 HG13 -0.14 -0.00 -0.09 -0.04 0.97 0.70 2owpA1 VAL 9 HG23 -0.14 0.02 -0.05 -0.04 0.95 0.73 2owpA1 ALA 10 H -0.10 0.45 -0.36 -0.55 8.40 7.84 2owpA1 ALA 10 HA -0.12 -0.01 0.33 -0.75 4.34 3.80 2owpA1 ALA 10 HB3 -0.06 0.04 0.10 -0.04 1.41 1.45 2owpA1 GLN 11 H -0.12 0.52 -0.07 -0.55 8.47 8.25 2owpA1 GLN 11 HA -0.11 0.01 0.46 -0.75 4.36 3.96 2owpA1 GLN 11 HB2 -0.13 0.12 0.14 -0.04 2.15 2.23 2owpA1 GLN 11 HB3 -0.00 -0.04 -0.02 -0.04 2.02 1.92 2owpA1 GLN 11 HG2 0.09 -0.04 0.04 -0.04 2.40 2.44 2owpA1 GLN 11 HG3 0.02 0.18 0.10 -0.04 2.39 2.65 2owpA1 GLN 11 HE21 0.13 -0.01 -0.05 -0.04 6.97 6.99 2owpA1 GLN 11 HE22 0.08 -0.03 -0.05 -0.04 7.69 7.65 2owpA1 VAL 12 H -0.55 0.60 -0.17 -0.55 8.24 7.57 2owpA1 VAL 12 HA -1.14 0.03 0.41 -0.75 4.13 2.67 2owpA1 VAL 12 HB -0.62 0.07 0.02 -0.04 2.12 1.54 2owpA1 VAL 12 HG13 -0.96 -0.01 -0.19 -0.04 0.97 -0.23 2owpA1 VAL 12 HG23 -1.59 0.05 -0.12 -0.04 0.95 -0.75 2owpA1 GLN 13 H -0.32 0.73 -0.07 -0.55 8.47 8.26 2owpA1 GLN 13 HA -0.14 0.00 0.41 -0.75 4.36 3.88 2owpA1 GLN 13 HB2 -0.14 0.00 0.14 -0.04 2.15 2.11 2owpA1 GLN 13 HB3 -0.07 0.00 -0.06 -0.04 2.02 1.85 2owpA1 GLN 13 HG2 -0.09 0.00 0.00 -0.04 2.40 2.27 2owpA1 GLN 13 HG3 -0.18 0.00 0.03 -0.04 2.39 2.20 2owpA1 GLN 13 HE21 -0.08 -0.03 -0.05 -0.04 6.97 6.77 2owpA1 GLN 13 HE22 -0.11 -0.00 -0.03 -0.04 7.69 7.51 2owpA1 ALA 14 H -0.19 0.57 -0.27 -0.55 8.40 7.97 2owpA1 ALA 14 HA -0.07 -0.01 0.38 -0.75 4.34 3.88 2owpA1 ALA 14 HB3 -0.07 0.04 0.13 -0.04 1.41 1.46 2owpA1 ALA 15 H -0.30 0.50 -0.12 -0.55 8.40 7.93 2owpA1 ALA 15 HA -0.01 0.03 0.33 -0.75 4.34 3.94 2owpA1 ALA 15 HB3 -0.30 0.02 0.06 -0.04 1.41 1.15 2owpA1 PHE 16 H -0.38 0.74 -0.09 -0.55 8.34 8.06 2owpA1 PHE 16 HA 0.03 0.04 0.41 -0.75 4.62 4.35 2owpA1 PHE 16 HB2 -0.52 0.01 0.04 -0.04 3.15 2.64 2owpA1 PHE 16 HB3 -0.28 0.04 0.14 -0.04 3.06 2.92 2owpA1 PHE 16 HD2 0.11 0.01 -0.07 -0.04 7.28 7.29 2owpA1 PHE 16 HE2 0.10 0.00 -0.12 -0.04 7.38 7.33 2owpA1 PHE 16 HZ 0.08 0.01 -0.12 -0.04 7.32 7.25 2owpA1 VAL 17 H -0.07 0.59 -0.16 -0.55 8.24 8.06 2owpA1 VAL 17 HA -0.38 0.00 0.39 -0.75 4.13 3.39 2owpA1 VAL 17 HB -0.06 0.11 0.12 -0.04 2.12 2.25 2owpA1 VAL 17 HG13 -0.07 -0.02 -0.03 -0.04 0.97 0.81 2owpA1 VAL 17 HG23 0.01 -0.00 0.01 -0.04 0.95 0.92 2owpA1 GLU 18 H -0.03 0.49 -0.22 -0.55 8.60 8.29 2owpA1 GLU 18 HA -0.02 -0.00 0.61 -0.75 4.29 4.12 2owpA1 GLU 18 HB2 0.02 -0.03 0.11 -0.04 2.09 2.15 2owpA1 GLU 18 HB3 0.07 0.16 0.18 -0.04 1.99 2.36 2owpA1 GLU 18 HG2 0.09 -0.00 -0.01 -0.04 2.34 2.37 2owpA1 GLU 18 HG3 0.12 0.05 -0.25 -0.04 2.34 2.23 2owpA1 TYR 19 H 0.18 0.53 -0.16 -0.55 8.29 8.29 2owpA1 TYR 19 HA 0.09 0.04 0.50 -0.75 4.56 4.43 2owpA1 TYR 19 HB2 0.40 0.08 0.09 -0.04 3.06 3.60 2owpA1 TYR 19 HB3 0.15 0.10 0.09 -0.04 2.98 3.28 2owpA1 TYR 19 HD2 0.17 0.02 -0.15 -0.04 7.15 7.15 2owpA1 TYR 19 HE2 0.21 0.01 -0.18 -0.04 6.85 6.85 2owpA1 GLU 20 H -0.18 0.52 -0.11 -0.55 8.60 8.29 2owpA1 GLU 20 HA -0.15 0.02 0.45 -0.75 4.29 3.86 2owpA1 GLU 20 HB2 -0.28 0.12 0.13 -0.04 2.09 2.02 2owpA1 GLU 20 HB3 -0.17 -0.03 -0.05 -0.04 1.99 1.70 2owpA1 GLU 20 HG2 -0.89 0.12 -0.00 -0.04 2.34 1.53 2owpA1 GLU 20 HG3 -0.50 -0.05 -0.04 -0.04 2.34 1.71 2owpA1 ARG 21 H -0.10 0.53 -0.19 -0.55 8.46 8.14 2owpA1 ARG 21 HA -0.08 0.02 0.54 -0.75 4.34 4.07 2owpA1 ARG 21 HB2 -0.06 0.04 0.15 -0.04 1.90 1.98 2owpA1 ARG 21 HB3 -0.05 0.14 0.17 -0.04 1.80 2.01 2owpA1 ARG 21 HG2 -0.05 -0.04 -0.21 -0.04 1.67 1.33 2owpA1 ARG 21 HG3 -0.04 -0.03 0.02 -0.04 1.67 1.58 2owpA1 ARG 21 HD2 -0.03 -0.04 -0.04 -0.04 3.22 3.08 2owpA1 ARG 21 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.14 2owpA1 ALA 22 H -0.10 0.58 -0.09 -0.55 8.40 8.25 2owpA1 ALA 22 HA -0.09 -0.08 0.45 -0.75 4.34 3.86 2owpA1 ALA 22 HB3 -0.17 0.09 0.11 -0.04 1.41 1.39 2owpA1 LEU 23 H -0.28 0.62 -0.23 -0.55 8.37 7.93 2owpA1 LEU 23 HA -0.19 -0.00 0.38 -0.75 4.35 3.79 2owpA1 LEU 23 HB2 -0.17 0.08 0.19 -0.04 1.64 1.70 2owpA1 LEU 23 HB3 -0.12 -0.06 -0.06 -0.04 1.64 1.36 2owpA1 LEU 23 HG -0.53 0.09 -0.06 -0.04 1.64 1.10 2owpA1 LEU 23 HD13 0.09 -0.03 -0.11 -0.04 0.93 0.84 2owpA1 LEU 23 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 2owpA1 VAL 24 H -0.11 0.67 -0.05 -0.55 8.24 8.19 2owpA1 VAL 24 HA -0.07 0.02 0.26 -0.75 4.13 3.59 2owpA1 VAL 24 HB -0.07 0.03 0.18 -0.04 2.12 2.22 2owpA1 VAL 24 HG13 -0.04 -0.02 -0.05 -0.04 0.97 0.82 2owpA1 VAL 24 HG23 -0.07 0.03 0.04 -0.04 0.95 0.90 2owpA1 GLU 25 H -0.08 0.63 -0.17 -0.55 8.60 8.44 2owpA1 GLU 25 HA -0.05 0.10 0.55 -0.75 4.29 4.14 2owpA1 GLU 25 HB2 -0.06 0.00 0.03 -0.04 2.09 2.03 2owpA1 GLU 25 HB3 -0.04 -0.07 0.10 -0.04 1.99 1.93 2owpA1 GLU 25 HG2 -0.04 -0.02 -0.07 -0.04 2.34 2.17 2owpA1 GLU 25 HG3 -0.05 0.15 0.03 -0.04 2.34 2.42 2owpA1 ASN 26 H -0.09 0.41 -0.67 -0.55 8.53 7.64 2owpA1 ASN 26 HA -0.11 0.06 0.28 -0.75 4.76 4.23 2owpA1 ASN 26 HB2 -0.08 0.02 0.00 -0.04 2.88 2.78 2owpA1 ASN 26 HB3 -0.07 0.03 0.24 -0.04 2.79 2.94 2owpA1 ASN 26 HD21 -0.19 0.07 -0.03 -0.04 7.03 6.85 2owpA1 ASN 26 HD22 -0.13 0.04 0.06 -0.04 7.74 7.66 2owpA1 ASP 27 H -0.09 0.68 -0.08 -0.55 8.40 8.37 2owpA1 ASP 27 HA -0.05 0.07 0.59 -0.75 4.63 4.48 2owpA1 ASP 27 HB2 -0.05 0.07 0.00 -0.04 2.71 2.69 2owpA1 ASP 27 HB3 -0.06 -0.04 0.23 -0.04 2.70 2.79 2owpA1 ILE 28 H -0.06 0.34 0.06 -0.55 8.25 8.03 2owpA1 ILE 28 HA -0.06 0.10 0.17 -0.75 4.18 3.64 2owpA1 ILE 28 HB -0.06 -0.08 0.09 -0.04 1.89 1.81 2owpA1 ILE 28 HG12 -0.12 0.01 -0.10 -0.04 1.49 1.23 2owpA1 ILE 28 HG13 -0.10 0.09 -0.07 -0.04 1.21 1.10 2owpA1 ILE 28 HG23 -0.05 -0.00 -0.17 -0.04 0.93 0.66 2owpA1 ILE 28 HD13 -0.10 0.01 -0.04 -0.04 0.88 0.71 2owpA1 GLU 29 H -0.03 0.04 -0.11 -0.55 8.60 7.96 2owpA1 GLU 29 HA -0.01 0.09 0.40 -0.75 4.29 4.02 2owpA1 GLU 29 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 2owpA1 GLU 29 HB3 -0.00 -0.03 -0.00 -0.04 1.99 1.92 2owpA1 GLU 29 HG2 0.01 0.02 -0.11 -0.04 2.34 2.21 2owpA1 GLU 29 HG3 -0.00 0.02 0.03 -0.04 2.34 2.34 2owpA1 ALA 30 H -0.00 0.08 -0.38 -0.55 8.40 7.55 2owpA1 ALA 30 HA 0.06 0.03 0.25 -0.75 4.34 3.92 2owpA1 ALA 30 HB3 0.01 0.04 0.08 -0.04 1.41 1.49 2owpA1 ASN 32 HA 0.13 -0.11 0.31 -0.75 4.76 4.34 2owpA1 ASN 32 HB2 0.01 0.07 0.10 -0.04 2.88 3.01 2owpA1 ASN 32 HB3 -0.02 -0.08 -0.03 -0.04 2.79 2.62 2owpA1 ASN 32 HD21 -0.03 -0.03 -0.04 -0.04 7.03 6.89 2owpA1 ASN 32 HD22 -0.04 -0.05 -0.07 -0.04 7.74 7.54 2owpA1 ALA 33 H 0.10 0.51 -0.90 -0.55 8.40 7.57 2owpA1 ALA 33 HA 0.10 -0.03 0.44 -0.75 4.34 4.10 2owpA1 ALA 33 HB3 0.10 0.01 0.09 -0.04 1.41 1.56 2owpA1 LEU 34 H 0.24 0.26 0.04 -0.55 8.37 8.36 2owpA1 LEU 34 HA 0.20 0.28 0.87 -0.75 4.35 4.95 2owpA1 LEU 34 HB2 0.42 0.05 0.00 -0.04 1.64 2.07 2owpA1 LEU 34 HB3 0.29 -0.12 0.11 -0.04 1.64 1.87 2owpA1 LEU 34 HG 0.24 0.04 -0.09 -0.04 1.64 1.79 2owpA1 LEU 34 HD13 0.36 -0.01 -0.05 -0.04 0.93 1.19 2owpA1 LEU 34 HD23 0.35 0.01 0.00 -0.04 0.89 1.22 2owpA1 PHE 35 H 0.27 0.43 -0.25 -0.55 8.34 8.24 2owpA1 PHE 35 HA -0.09 0.04 0.97 -0.75 4.62 4.79 2owpA1 PHE 35 HB2 0.11 -0.03 -0.07 -0.04 3.15 3.12 2owpA1 PHE 35 HB3 0.10 0.04 0.00 -0.04 3.06 3.16 2owpA1 PHE 35 HD2 0.01 0.12 -0.10 -0.04 7.28 7.26 2owpA1 PHE 35 HE2 -0.03 -0.05 -0.16 -0.04 7.38 7.10 2owpA1 PHE 35 HZ -0.07 -0.07 -0.15 -0.04 7.32 6.99 2owpA1 TRP 36 H 0.07 0.72 0.23 -0.55 7.97 8.44 2owpA1 TRP 36 HA 0.07 0.02 0.42 -0.75 4.62 4.38 2owpA1 TRP 36 HB2 -0.10 0.08 -0.01 -0.04 3.23 3.17 2owpA1 TRP 36 HB3 -0.00 -0.04 0.19 -0.04 3.23 3.33 2owpA1 TRP 36 HD1 0.03 0.07 0.00 -0.04 7.22 7.28 2owpA1 TRP 36 HE1 0.01 0.01 -0.05 -0.04 10.20 10.13 2owpA1 TRP 36 HE3 -0.02 0.18 0.11 -0.04 7.59 7.82 2owpA1 TRP 36 HZ2 0.00 0.01 -0.03 -0.04 7.44 7.38 2owpA1 TRP 36 HZ3 -0.01 0.11 -0.13 -0.04 7.13 7.06 2owpA1 TRP 36 HH2 -0.00 0.00 -0.05 -0.04 7.19 7.10 2owpA1 HIS 37 H 0.11 0.16 0.10 -0.55 8.41 8.24 2owpA1 HIS 37 HA -0.06 0.10 0.94 -0.75 4.63 4.85 2owpA1 HIS 37 HB2 0.06 0.27 -0.02 -0.04 3.26 3.54 2owpA1 HIS 37 HB3 0.01 -0.02 0.22 -0.04 3.20 3.36 2owpA1 HIS 37 HD2 -0.00 0.10 -0.01 -0.04 6.97 7.01 2owpA1 HIS 37 HE1 -0.02 -0.02 -0.08 -0.04 7.75 7.59 2owpA1 THR 38 H -0.56 0.28 0.11 -0.55 8.28 7.57 2owpA1 THR 38 HA -0.43 0.28 0.84 -0.75 4.39 4.32 2owpA1 THR 38 HB -0.55 0.05 0.16 -0.04 4.32 3.94 2owpA1 THR 38 HG23 -0.72 0.02 -0.20 -0.04 1.22 0.28 2owpA1 PRO 39 HA -0.17 0.00 0.66 -0.51 4.44 4.42 2owpA1 PRO 39 HB2 -0.12 0.06 0.02 -0.04 2.28 2.20 2owpA1 PRO 39 HB3 -0.10 0.07 0.13 -0.04 2.02 2.08 2owpA1 PRO 39 HG2 -0.11 0.08 0.10 -0.04 2.03 2.06 2owpA1 PRO 39 HG3 -0.14 0.04 0.10 -0.04 2.03 2.00 2owpA1 PRO 39 HD2 -0.22 0.13 0.24 -0.04 3.68 3.80 2owpA1 PRO 39 HD3 -0.23 0.18 0.22 -0.04 3.65 3.77 2owpA1 GLU 40 H -0.39 0.03 -0.33 -0.55 8.60 7.36 2owpA1 GLU 40 HA -0.06 0.15 0.47 -0.75 4.29 4.10 2owpA1 GLU 40 HB2 -0.26 -0.02 0.00 -0.04 2.09 1.77 2owpA1 GLU 40 HB3 0.12 0.05 0.05 -0.04 1.99 2.17 2owpA1 GLU 40 HG2 0.07 0.03 0.00 -0.04 2.34 2.40 2owpA1 GLU 40 HG3 -0.01 0.04 -0.02 -0.04 2.34 2.30 2owpA1 THR 41 H -0.36 0.10 -0.25 -0.55 8.28 7.22 2owpA1 THR 41 HA 0.21 0.23 0.47 -0.75 4.39 4.54 2owpA1 THR 41 HB -0.04 -0.17 -0.04 -0.04 4.32 4.03 2owpA1 THR 41 HG23 0.38 0.08 -0.12 -0.04 1.22 1.53 2owpA1 VAL 42 H 0.08 0.32 0.33 -0.55 8.24 8.42 2owpA1 VAL 42 HA -0.12 0.24 1.08 -0.75 4.13 4.57 2owpA1 VAL 42 HB -0.17 -0.04 0.16 -0.04 2.12 2.03 2owpA1 VAL 42 HG13 -0.65 -0.01 -0.12 -0.04 0.97 0.15 2owpA1 VAL 42 HG23 0.06 0.05 -0.09 -0.04 0.95 0.93 2owpA1 ARG 43 H -0.23 0.69 0.30 -0.55 8.46 8.67 2owpA1 ARG 43 HA -0.11 0.31 1.07 -0.75 4.34 4.86 2owpA1 ARG 43 HB2 -0.01 0.01 -0.15 -0.04 1.90 1.71 2owpA1 ARG 43 HB3 -0.21 -0.06 0.06 -0.04 1.80 1.54 2owpA1 ARG 43 HG2 -0.22 -0.06 -0.42 -0.04 1.67 0.93 2owpA1 ARG 43 HG3 0.01 0.05 -0.09 -0.04 1.67 1.60 2owpA1 ARG 43 HD2 -0.30 0.03 -0.12 -0.04 3.22 2.79 2owpA1 ARG 43 HD3 -0.43 -0.04 -0.13 -0.04 3.22 2.58 2owpA1 TYR 44 H -0.13 0.65 0.39 -0.55 8.29 8.65 2owpA1 TYR 44 HA -0.22 0.10 1.10 -0.75 4.56 4.79 2owpA1 TYR 44 HB2 -0.49 -0.07 0.37 -0.04 3.06 2.83 2owpA1 TYR 44 HB3 -0.40 0.11 0.14 -0.04 2.98 2.79 2owpA1 TYR 44 HD2 -0.47 0.01 0.04 -0.04 7.15 6.69 2owpA1 TYR 44 HE2 -0.12 -0.02 -0.04 -0.04 6.85 6.63 2owpA1 GLY 45 H -0.11 0.57 0.20 -0.55 8.43 8.54 2owpA1 GLY 45 HA2 0.00 0.14 0.73 -0.51 4.01 4.37 2owpA1 GLY 45 HA3 -0.21 -0.07 0.29 -0.51 4.01 3.51 2owpA1 ILE 46 H 0.07 0.11 0.11 -0.55 8.25 7.99 2owpA1 ILE 46 HA 0.10 0.18 0.28 -0.75 4.18 3.99 2owpA1 ILE 46 HB 0.13 -0.03 0.07 -0.04 1.89 2.03 2owpA1 ILE 46 HG12 0.19 -0.04 -0.20 -0.04 1.49 1.39 2owpA1 ILE 46 HG13 0.20 -0.03 -0.08 -0.04 1.21 1.26 2owpA1 ILE 46 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.84 2owpA1 ILE 46 HD13 0.25 0.01 -0.09 -0.04 0.88 1.01 2owpA1 ALA 47 H 0.02 -0.01 -0.16 -0.55 8.40 7.70 2owpA1 ALA 47 HA 0.01 0.23 0.82 -0.75 4.34 4.65 2owpA1 ALA 47 HB3 0.05 0.00 0.02 -0.04 1.41 1.44 2owpA1 GLU 48 H -0.07 0.33 -0.15 -0.55 8.60 8.17 2owpA1 GLU 48 HA -0.07 0.15 0.71 -0.75 4.29 4.33 2owpA1 GLU 48 HB2 -0.13 0.05 0.06 -0.04 2.09 2.03 2owpA1 GLU 48 HB3 -0.05 0.09 -0.46 -0.04 1.99 1.53 2owpA1 GLU 48 HG2 -0.54 0.02 -0.26 -0.04 2.34 1.52 2owpA1 GLU 48 HG3 -0.62 0.08 -0.13 -0.04 2.34 1.63 2owpA1 VAL 49 H -0.10 0.29 0.20 -0.55 8.24 8.08 2owpA1 VAL 49 HA -0.04 0.20 0.94 -0.75 4.13 4.47 2owpA1 VAL 49 HB -0.04 -0.03 0.12 -0.04 2.12 2.13 2owpA1 VAL 49 HG13 -0.03 -0.00 -0.12 -0.04 0.97 0.77 2owpA1 VAL 49 HG23 -0.13 0.00 -0.13 -0.04 0.95 0.66 2owpA1 GLN 50 H -0.23 0.71 0.31 -0.55 8.47 8.71 2owpA1 GLN 50 HA -0.13 0.14 0.92 -0.75 4.36 4.53 2owpA1 GLN 50 HB2 -0.24 0.02 0.09 -0.04 2.15 1.97 2owpA1 GLN 50 HB3 -0.13 -0.01 -0.19 -0.04 2.02 1.65 2owpA1 GLN 50 HG2 -0.11 0.04 -0.32 -0.04 2.40 1.97 2owpA1 GLN 50 HG3 -0.19 0.10 -0.30 -0.04 2.39 1.95 2owpA1 GLN 50 HE21 -1.86 -0.02 -0.16 -0.04 6.97 4.89 2owpA1 GLN 50 HE22 -0.56 0.04 -0.16 -0.04 7.69 6.97 2owpA1 HIS 51 H -0.00 0.20 0.15 -0.55 8.41 8.22 2owpA1 HIS 51 HA -0.05 0.22 0.98 -0.75 4.63 5.02 2owpA1 HIS 51 HB2 -0.02 -0.05 0.19 -0.04 3.26 3.34 2owpA1 HIS 51 HB3 -0.03 0.08 0.09 -0.04 3.20 3.30 2owpA1 HIS 51 HD2 -0.02 0.07 0.01 -0.04 6.97 6.98 2owpA1 HIS 51 HE1 0.06 -0.00 -0.07 -0.04 7.75 7.69 2owpA1 GLY 52 H -0.02 0.97 0.20 -0.55 8.43 9.03 2owpA1 GLY 52 HA2 -0.12 0.09 0.48 -0.51 4.01 3.94 2owpA1 GLY 52 HA3 -0.07 0.04 0.66 -0.51 4.01 4.13 2owpA1 GLY 53 H -0.25 0.51 0.14 -0.55 8.43 8.29 2owpA1 GLY 53 HA2 0.02 0.15 0.37 -0.51 4.01 4.04 2owpA1 GLY 53 HA3 -0.24 0.03 0.34 -0.51 4.01 3.62 2owpA1 GLU 54 H -0.13 0.07 -0.33 -0.55 8.60 7.67 2owpA1 GLU 54 HA 0.15 0.11 0.31 -0.75 4.29 4.11 2owpA1 GLU 54 HB2 -0.05 -0.03 0.06 -0.04 2.09 2.03 2owpA1 GLU 54 HB3 0.01 0.05 -0.08 -0.04 1.99 1.94 2owpA1 GLU 54 HG2 0.07 0.04 -0.00 -0.04 2.34 2.40 2owpA1 GLU 54 HG3 -0.02 -0.02 -0.05 -0.04 2.34 2.21 2owpA1 ALA 55 H -0.01 0.23 -0.17 -0.55 8.40 7.90 2owpA1 ALA 55 HA 0.05 0.05 0.46 -0.75 4.34 4.15 2owpA1 ALA 55 HB3 0.01 0.04 0.05 -0.04 1.41 1.46 2owpA1 ILE 56 H 0.00 0.40 -0.32 -0.55 8.25 7.78 2owpA1 ILE 56 HA 0.05 0.00 0.28 -0.75 4.18 3.76 2owpA1 ILE 56 HB -0.05 0.11 0.06 -0.04 1.89 1.98 2owpA1 ILE 56 HG12 -0.18 -0.05 -0.12 -0.04 1.49 1.10 2owpA1 ILE 56 HG13 -0.08 0.08 -0.21 -0.04 1.21 0.96 2owpA1 ILE 56 HG23 -0.31 0.00 -0.17 -0.04 0.93 0.41 2owpA1 ILE 56 HD13 -0.09 -0.02 -0.32 -0.04 0.88 0.41 2owpA1 ARG 57 H 0.09 0.61 -0.10 -0.55 8.46 8.51 2owpA1 ARG 57 HA 0.04 0.06 0.31 -0.75 4.34 3.99 2owpA1 ARG 57 HB2 0.10 0.03 0.11 -0.04 1.90 2.10 2owpA1 ARG 57 HB3 0.01 -0.03 -0.04 -0.04 1.80 1.70 2owpA1 ARG 57 HG2 -0.02 0.03 0.02 -0.04 1.67 1.66 2owpA1 ARG 57 HG3 0.11 0.12 0.05 -0.04 1.67 1.91 2owpA1 ARG 57 HD2 -0.16 -0.07 -0.06 -0.04 3.22 2.88 2owpA1 ARG 57 HD3 -0.13 -0.02 -0.03 -0.04 3.22 3.00 2owpA1 ALA 58 H 0.08 0.46 -0.24 -0.55 8.40 8.15 2owpA1 ALA 58 HA 0.02 0.02 0.45 -0.75 4.34 4.08 2owpA1 ALA 58 HB3 0.06 0.00 0.10 -0.04 1.41 1.53 2owpA1 TRP 59 H 0.25 0.57 -0.17 -0.55 7.97 8.08 2owpA1 TRP 59 HA -0.02 -0.00 0.47 -0.75 4.62 4.32 2owpA1 TRP 59 HB2 -0.02 -0.05 0.05 -0.04 3.23 3.17 2owpA1 TRP 59 HB3 -0.05 0.17 0.15 -0.04 3.23 3.46 2owpA1 TRP 59 HD1 -0.01 -0.01 -0.03 -0.04 7.22 7.13 2owpA1 TRP 59 HE1 0.00 -0.04 -0.07 -0.04 10.20 10.06 2owpA1 TRP 59 HE3 -0.08 0.18 -0.05 -0.04 7.59 7.61 2owpA1 TRP 59 HZ2 0.01 -0.03 -0.07 -0.04 7.44 7.31 2owpA1 TRP 59 HZ3 -0.06 0.02 -0.10 -0.04 7.13 6.95 2owpA1 TRP 59 HH2 0.01 -0.00 -0.09 -0.04 7.19 7.06 2owpA1 ARG 60 H 0.10 0.54 -0.07 -0.55 8.46 8.47 2owpA1 ARG 60 HA -0.87 -0.01 0.35 -0.75 4.34 3.06 2owpA1 ARG 60 HB2 -0.08 0.12 0.08 -0.04 1.90 1.98 2owpA1 ARG 60 HB3 -0.17 -0.03 -0.03 -0.04 1.80 1.52 2owpA1 ARG 60 HG2 -0.02 -0.08 -0.02 -0.04 1.67 1.51 2owpA1 ARG 60 HG3 0.11 0.11 -0.05 -0.04 1.67 1.80 2owpA1 ARG 60 HD2 -0.02 0.06 -0.02 -0.04 3.22 3.20 2owpA1 ARG 60 HD3 -0.02 -0.03 -0.07 -0.04 3.22 3.06 2owpA1 GLU 61 H -0.13 0.34 -0.43 -0.55 8.60 7.84 2owpA1 GLU 61 HA -0.13 0.03 0.45 -0.75 4.29 3.89 2owpA1 GLU 61 HB2 -0.06 0.18 0.07 -0.04 2.09 2.24 2owpA1 GLU 61 HB3 -0.06 -0.09 0.04 -0.04 1.99 1.84 2owpA1 GLU 61 HG2 -0.05 0.25 0.07 -0.04 2.34 2.57 2owpA1 GLU 61 HG3 -0.03 -0.09 0.01 -0.04 2.34 2.19 2owpA1 ARG 62 H -0.26 0.37 -0.28 -0.55 8.46 7.75 2owpA1 ARG 62 HA -0.11 0.18 0.96 -0.75 4.34 4.62 2owpA1 ARG 62 HB2 -0.05 -0.09 0.08 -0.04 1.90 1.81 2owpA1 ARG 62 HB3 -0.06 -0.03 -0.07 -0.04 1.80 1.60 2owpA1 ARG 62 HG2 -0.09 0.18 0.14 -0.04 1.67 1.86 2owpA1 ARG 62 HG3 -0.07 -0.04 -0.19 -0.04 1.67 1.33 2owpA1 ARG 62 HD2 0.03 -0.07 -0.04 -0.04 3.22 3.10 2owpA1 ARG 62 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.13 2owpA1 CYS 63 H -0.51 0.27 -0.02 -0.55 8.50 7.69 2owpA1 CYS 63 HA -0.20 -0.05 0.30 -0.75 4.58 3.87 2owpA1 CYS 63 HB2 -0.38 -0.06 0.04 -0.04 2.97 2.53 2owpA1 CYS 63 HB3 -1.54 -0.01 0.02 -0.04 2.97 1.40 2owpA1 GLU 64 H -0.06 -0.01 0.14 -0.55 8.60 8.13 2owpA1 GLU 64 HA -0.07 0.12 0.63 -0.75 4.29 4.22 2owpA1 GLU 64 HB2 -0.00 -0.06 0.14 -0.04 2.09 2.13 2owpA1 GLU 64 HB3 0.01 -0.05 0.07 -0.04 1.99 1.98 2owpA1 GLU 64 HG2 0.01 -0.09 0.01 -0.04 2.34 2.23 2owpA1 GLU 64 HG3 -0.01 0.19 -0.01 -0.04 2.34 2.47 2owpA1 PRO 65 HA -0.10 0.06 0.48 -0.51 4.44 4.36 2owpA1 PRO 65 HB2 -0.05 0.18 -0.07 -0.04 2.28 2.30 2owpA1 PRO 65 HB3 -0.08 0.04 0.10 -0.04 2.02 2.04 2owpA1 PRO 65 HG2 -0.04 -0.04 0.03 -0.04 2.03 1.94 2owpA1 PRO 65 HG3 -0.06 0.04 0.07 -0.04 2.03 2.04 2owpA1 PRO 65 HD2 -0.05 -0.02 0.23 -0.04 3.68 3.80 2owpA1 PRO 65 HD3 -0.09 0.27 0.21 -0.04 3.65 4.01 2owpA1 VAL 66 H -0.05 0.15 0.10 -0.55 8.24 7.89 2owpA1 VAL 66 HA 0.00 0.04 0.39 -0.75 4.13 3.81 2owpA1 VAL 66 HB -0.06 -0.02 0.02 -0.04 2.12 2.02 2owpA1 VAL 66 HG13 -0.04 -0.01 -0.02 -0.04 0.97 0.86 2owpA1 VAL 66 HG23 -0.06 0.06 -0.26 -0.04 0.95 0.64 2owpA1 PRO 67 HA 0.01 0.10 0.54 -0.51 4.44 4.57 2owpA1 PRO 67 HB2 0.03 -0.19 0.01 -0.04 2.28 2.09 2owpA1 PRO 67 HB3 0.04 0.07 0.11 -0.04 2.02 2.19 2owpA1 PRO 67 HG2 0.05 0.01 0.04 -0.04 2.03 2.09 2owpA1 PRO 67 HG3 0.08 0.00 0.01 -0.04 2.03 2.08 2owpA1 PRO 67 HD2 0.02 0.09 0.16 -0.04 3.68 3.90 2owpA1 PRO 67 HD3 0.05 0.19 0.12 -0.04 3.65 3.96 2owpA1 LYS 68 H -0.00 0.14 0.19 -0.55 8.42 8.19 2owpA1 LYS 68 HA -0.02 0.21 0.45 -0.75 4.32 4.21 2owpA1 LYS 68 HB2 -0.00 -0.09 0.12 -0.04 1.87 1.86 2owpA1 LYS 68 HB3 -0.01 0.01 0.08 -0.04 1.79 1.83 2owpA1 LYS 68 HG2 -0.02 0.02 0.11 -0.04 1.46 1.53 2owpA1 LYS 68 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.42 2owpA1 LYS 68 HD2 -0.02 -0.07 0.05 -0.04 1.69 1.61 2owpA1 LYS 68 HD3 -0.03 0.19 0.05 -0.04 1.68 1.85 2owpA1 LYS 68 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 2owpA1 LYS 68 HE3 -0.02 -0.10 0.02 -0.04 2.99 2.85 2owpA1 SER 69 H 0.01 -0.04 -0.26 -0.55 8.46 7.62 2owpA1 SER 69 HA 0.01 0.19 0.49 -0.75 4.49 4.43 2owpA1 SER 69 HB2 0.03 0.04 0.15 -0.04 3.95 4.14 2owpA1 SER 69 HB3 0.02 0.05 0.08 -0.04 3.93 4.04 2owpA1 ARG 70 H 0.01 0.39 -0.55 -0.55 8.46 7.75 2owpA1 ARG 70 HA 0.08 0.13 0.52 -0.75 4.34 4.32 2owpA1 ARG 70 HB2 -0.02 0.04 0.07 -0.04 1.90 1.95 2owpA1 ARG 70 HB3 -0.03 0.03 0.04 -0.04 1.80 1.80 2owpA1 ARG 70 HG2 -0.03 -0.04 -0.33 -0.04 1.67 1.22 2owpA1 ARG 70 HG3 -0.07 -0.03 -0.08 -0.04 1.67 1.45 2owpA1 ARG 70 HD2 -0.18 -0.03 -0.09 -0.04 3.22 2.88 2owpA1 ARG 70 HD3 -0.10 0.04 -0.09 -0.04 3.22 3.03 2owpA1 LYS 71 H 0.10 0.63 0.40 -0.55 8.42 9.00 2owpA1 LYS 71 HA -0.04 0.10 0.85 -0.75 4.32 4.47 2owpA1 LYS 71 HB2 0.01 0.11 -0.08 -0.04 1.87 1.87 2owpA1 LYS 71 HB3 0.02 -0.10 0.09 -0.04 1.79 1.76 2owpA1 LYS 71 HG2 -0.33 0.16 -0.13 -0.04 1.46 1.12 2owpA1 LYS 71 HG3 -0.07 -0.01 0.06 -0.04 1.46 1.40 2owpA1 LYS 71 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 2owpA1 LYS 71 HD3 0.15 -0.05 -0.06 -0.04 1.68 1.68 2owpA1 LYS 71 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.95 2owpA1 LYS 71 HE3 0.12 -0.05 -0.02 -0.04 2.99 3.00 2owpA1 LEU 72 H -0.08 0.12 0.16 -0.55 8.37 8.02 2owpA1 LEU 72 HA 0.08 0.26 0.79 -0.75 4.35 4.73 2owpA1 LEU 72 HB2 0.01 -0.05 0.14 -0.04 1.64 1.70 2owpA1 LEU 72 HB3 0.07 -0.04 -0.04 -0.04 1.64 1.60 2owpA1 LEU 72 HG 0.22 0.09 -0.01 -0.04 1.64 1.91 2owpA1 LEU 72 HD13 0.07 0.01 -0.16 -0.04 0.93 0.81 2owpA1 LEU 72 HD23 0.15 -0.01 -0.05 -0.04 0.89 0.94 2owpA1 HIS 73 H 0.13 0.80 0.24 -0.55 8.41 9.04 2owpA1 HIS 73 HA 0.05 0.09 0.68 -0.75 4.63 4.70 2owpA1 HIS 73 HB2 0.04 -0.02 -0.09 -0.04 3.26 3.15 2owpA1 HIS 73 HB3 0.03 -0.03 0.03 -0.04 3.20 3.18 2owpA1 HIS 73 HD2 0.07 -0.06 -0.29 -0.04 6.97 6.63 2owpA1 HIS 73 HE1 0.03 -0.02 -0.08 -0.04 7.75 7.63 2owpA1 ARG 74 H 0.10 0.14 0.12 -0.55 8.46 8.27 2owpA1 ARG 74 HA 0.04 0.03 0.34 -0.75 4.34 4.00 2owpA1 ARG 74 HB2 0.06 0.06 -0.16 -0.04 1.90 1.83 2owpA1 ARG 74 HB3 0.03 0.03 0.12 -0.04 1.80 1.94 2owpA1 ARG 74 HG2 0.04 0.02 0.05 -0.04 1.67 1.73 2owpA1 ARG 74 HG3 0.08 -0.07 -0.03 -0.04 1.67 1.61 2owpA1 ARG 74 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2owpA1 ARG 74 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 2owpA1 THR 75 H 0.04 -0.01 -0.07 -0.55 8.28 7.69 2owpA1 THR 75 HA -0.01 0.35 0.85 -0.75 4.39 4.82 2owpA1 THR 75 HB -0.00 -0.07 0.05 -0.04 4.32 4.26 2owpA1 THR 75 HG23 -0.18 0.00 -0.21 -0.04 1.22 0.79 2owpA1 VAL 76 H -0.09 0.85 0.43 -0.55 8.24 8.88 2owpA1 VAL 76 HA -0.08 0.12 0.95 -0.75 4.13 4.37 2owpA1 VAL 76 HB -0.05 -0.02 0.19 -0.04 2.12 2.20 2owpA1 VAL 76 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.76 2owpA1 VAL 76 HG23 -0.02 0.05 -0.14 -0.04 0.95 0.79 2owpA1 VAL 77 H -0.14 0.21 0.13 -0.55 8.24 7.90 2owpA1 VAL 77 HA -0.23 0.30 1.08 -0.75 4.13 4.52 2owpA1 VAL 77 HB -0.19 -0.04 0.14 -0.04 2.12 1.98 2owpA1 VAL 77 HG13 -0.31 -0.00 -0.17 -0.04 0.97 0.44 2owpA1 VAL 77 HG23 -0.32 -0.01 -0.12 -0.04 0.95 0.46 2owpA1 THR 78 H -0.16 0.83 0.34 -0.55 8.28 8.74 2owpA1 THR 78 HA -0.24 0.11 1.00 -0.75 4.39 4.51 2owpA1 THR 78 HB -0.08 -0.01 0.13 -0.04 4.32 4.33 2owpA1 THR 78 HG23 -0.48 0.01 -0.05 -0.04 1.22 0.65 2owpA1 THR 79 H -0.36 0.09 0.25 -0.55 8.28 7.72 2owpA1 THR 79 HA -0.18 0.28 1.16 -0.75 4.39 4.89 2owpA1 THR 79 HB -0.03 0.18 0.03 -0.04 4.32 4.46 2owpA1 THR 79 HG23 -0.26 -0.00 -0.35 -0.04 1.22 0.56 2owpA1 PHE 80 H 0.27 0.79 0.26 -0.55 8.34 9.10 2owpA1 PHE 80 HA 0.08 0.17 1.00 -0.75 4.62 5.11 2owpA1 PHE 80 HB2 0.25 -0.04 0.07 -0.04 3.15 3.38 2owpA1 PHE 80 HB3 0.10 0.02 -0.02 -0.04 3.06 3.12 2owpA1 PHE 80 HD2 0.15 0.02 -0.19 -0.04 7.28 7.22 2owpA1 PHE 80 HE2 0.04 -0.00 -0.11 -0.04 7.38 7.27 2owpA1 PHE 80 HZ 0.04 0.00 -0.10 -0.04 7.32 7.23 2owpA1 GLY 81 H 0.12 0.63 0.41 -0.55 8.43 9.04 2owpA1 GLY 81 HA2 0.08 0.08 0.43 -0.51 4.01 4.09 2owpA1 GLY 81 HA3 0.11 0.16 0.73 -0.51 4.01 4.50 2owpA1 THR 82 H 0.09 0.19 0.25 -0.55 8.28 8.25 2owpA1 THR 82 HA 0.15 0.14 0.72 -0.75 4.39 4.65 2owpA1 THR 82 HB 0.07 -0.02 0.11 -0.04 4.32 4.44 2owpA1 THR 82 HG23 0.05 -0.00 -0.05 -0.04 1.22 1.17 2owpA1 ASP 83 H 0.17 0.19 0.09 -0.55 8.40 8.30 2owpA1 ASP 83 HA -0.25 0.23 1.03 -0.75 4.63 4.89 2owpA1 ASP 83 HB2 0.01 0.02 0.07 -0.04 2.71 2.77 2owpA1 ASP 83 HB3 -0.12 0.07 0.22 -0.04 2.70 2.83 2owpA1 PHE 84 H 0.47 0.31 0.10 -0.55 8.34 8.66 2owpA1 PHE 84 HA 0.33 0.30 1.09 -0.75 4.62 5.59 2owpA1 PHE 84 HB2 0.11 -0.06 -0.08 -0.04 3.15 3.08 2owpA1 PHE 84 HB3 0.27 -0.01 0.07 -0.04 3.06 3.35 2owpA1 PHE 84 HD2 0.01 -0.02 0.02 -0.04 7.28 7.25 2owpA1 PHE 84 HE2 -0.11 -0.04 -0.05 -0.04 7.38 7.14 2owpA1 PHE 84 HZ -0.05 -0.03 -0.02 -0.04 7.32 7.18 2owpA1 ALA 85 H -0.40 0.67 0.44 -0.55 8.40 8.57 2owpA1 ALA 85 HA 0.15 0.10 0.88 -0.75 4.34 4.71 2owpA1 ALA 85 HB3 -0.17 0.01 -0.13 -0.04 1.41 1.07 2owpA1 THR 86 H 0.04 0.68 0.44 -0.55 8.28 8.89 2owpA1 THR 86 HA 0.04 0.30 1.06 -0.75 4.39 5.03 2owpA1 THR 86 HB 0.04 0.11 0.08 -0.04 4.32 4.52 2owpA1 THR 86 HG23 0.08 -0.02 -0.03 -0.04 1.22 1.20 2owpA1 VAL 87 H 0.09 0.85 0.37 -0.55 8.24 9.00 2owpA1 VAL 87 HA -0.20 0.25 0.98 -0.75 4.13 4.40 2owpA1 VAL 87 HB -0.05 0.04 0.14 -0.04 2.12 2.20 2owpA1 VAL 87 HG13 -1.12 -0.02 -0.16 -0.04 0.97 -0.37 2owpA1 VAL 87 HG23 -0.48 -0.04 -0.14 -0.04 0.95 0.25 2owpA1 SER 88 H -0.12 0.55 0.34 -0.55 8.46 8.69 2owpA1 SER 88 HA 0.01 0.38 1.03 -0.75 4.49 5.16 2owpA1 SER 88 HB2 -0.02 -0.08 0.21 -0.04 3.95 4.02 2owpA1 SER 88 HB3 0.01 0.00 0.06 -0.04 3.93 3.96 2owpA1 THR 89 H 0.09 0.75 0.35 -0.55 8.28 8.92 2owpA1 THR 89 HA 0.06 0.24 0.68 -0.75 4.39 4.62 2owpA1 THR 89 HB 0.05 -0.07 -0.17 -0.04 4.32 4.09 2owpA1 THR 89 HG23 0.33 0.00 -0.15 -0.04 1.22 1.37 2owpA1 GLU 90 H 0.12 0.51 0.27 -0.55 8.60 8.96 2owpA1 GLU 90 HA 0.06 0.28 1.00 -0.75 4.29 4.87 2owpA1 GLU 90 HB2 0.11 -0.02 0.10 -0.04 2.09 2.25 2owpA1 GLU 90 HB3 0.03 0.01 0.18 -0.04 1.99 2.17 2owpA1 GLU 90 HG2 -0.02 0.07 0.10 -0.04 2.34 2.44 2owpA1 GLU 90 HG3 0.03 -0.07 -0.10 -0.04 2.34 2.16 2owpA1 PHE 91 H -0.15 0.56 0.32 -0.55 8.34 8.52 2owpA1 PHE 91 HA 0.16 0.22 0.76 -0.75 4.62 5.00 2owpA1 PHE 91 HB2 0.07 0.05 0.01 -0.04 3.15 3.25 2owpA1 PHE 91 HB3 0.10 0.04 -0.26 -0.04 3.06 2.90 2owpA1 PHE 91 HD2 0.09 0.05 -0.41 -0.04 7.28 6.98 2owpA1 PHE 91 HE2 0.09 0.04 -0.25 -0.04 7.38 7.21 2owpA1 PHE 91 HZ 0.09 -0.01 -0.12 -0.04 7.32 7.24 2owpA1 THR 92 H 0.30 0.59 0.38 -0.55 8.28 9.01 2owpA1 THR 92 HA 0.12 0.22 0.80 -0.75 4.39 4.78 2owpA1 THR 92 HB 0.12 0.06 0.16 -0.04 4.32 4.62 2owpA1 THR 92 HG23 0.03 -0.00 -0.10 -0.04 1.22 1.11 2owpA1 SER 93 H 0.11 0.48 0.26 -0.55 8.46 8.77 2owpA1 SER 93 HA 0.10 0.29 0.20 -0.75 4.49 4.32 2owpA1 SER 93 HB2 0.08 -0.13 -0.05 -0.04 3.95 3.80 2owpA1 SER 93 HB3 0.15 0.17 -0.16 -0.04 3.93 4.04 2owpA1 ASP 94 H 0.05 0.13 0.07 -0.55 8.40 8.11 2owpA1 ASP 94 HA 0.04 0.19 0.63 -0.75 4.63 4.74 2owpA1 ASP 94 HB2 0.03 -0.06 0.05 -0.04 2.71 2.69 2owpA1 ASP 94 HB3 0.03 0.04 0.08 -0.04 2.70 2.80 2owpA1 ALA 95 H 0.06 0.00 -0.26 -0.55 8.40 7.66 2owpA1 ALA 95 HA 0.03 0.14 0.52 -0.75 4.34 4.28 2owpA1 ALA 95 HB3 0.05 -0.00 0.04 -0.04 1.41 1.46 2owpA1 THR 96 H 0.06 0.28 -0.31 -0.55 8.28 7.75 2owpA1 THR 96 HA 0.04 0.17 0.55 -0.75 4.39 4.39 2owpA1 THR 96 HB 0.06 0.10 -0.15 -0.04 4.32 4.29 2owpA1 THR 96 HG23 0.08 0.01 -0.13 -0.04 1.22 1.15 2owpA1 PRO 97 HA 0.01 0.19 0.76 -0.51 4.44 4.90 2owpA1 PRO 97 HB2 0.00 -0.00 0.07 -0.04 2.28 2.31 2owpA1 PRO 97 HB3 0.01 0.03 0.11 -0.04 2.02 2.12 2owpA1 PRO 97 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 2owpA1 PRO 97 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 2owpA1 PRO 97 HD2 0.02 0.08 0.20 -0.04 3.68 3.94 2owpA1 PRO 97 HD3 0.02 0.16 0.07 -0.04 3.65 3.86 2owpA1 LEU 98 H 0.01 -0.02 -0.26 -0.55 8.37 7.56 2owpA1 LEU 98 HA -0.02 0.06 0.46 -0.75 4.35 4.09 2owpA1 LEU 98 HB2 -0.00 -0.03 -0.09 -0.04 1.64 1.47 2owpA1 LEU 98 HB3 -0.03 0.09 -0.10 -0.04 1.64 1.56 2owpA1 LEU 98 HG 0.01 -0.06 -0.04 -0.04 1.64 1.51 2owpA1 LEU 98 HD13 0.01 0.01 -0.14 -0.04 0.93 0.77 2owpA1 LEU 98 HD23 -0.00 -0.02 -0.27 -0.04 0.89 0.56 2owpA1 LEU 99 H -0.06 0.62 0.39 -0.55 8.37 8.78 2owpA1 LEU 99 HA -0.11 0.14 0.82 -0.75 4.35 4.45 2owpA1 LEU 99 HB2 -0.07 -0.01 0.06 -0.04 1.64 1.57 2owpA1 LEU 99 HB3 -0.08 0.01 0.12 -0.04 1.64 1.65 2owpA1 LEU 99 HG -0.13 0.10 -0.28 -0.04 1.64 1.29 2owpA1 LEU 99 HD13 -0.08 -0.01 0.01 -0.04 0.93 0.81 2owpA1 LEU 99 HD23 -0.06 -0.01 -0.11 -0.04 0.89 0.67 2owpA1 GLY 100 H -0.43 0.69 0.45 -0.55 8.43 8.58 2owpA1 GLY 100 HA2 -0.49 0.20 0.90 -0.51 4.01 4.12 2owpA1 GLY 100 HA3 -2.00 -0.01 0.38 -0.51 4.01 1.86 2owpA1 ARG 101 H -0.18 0.68 0.47 -0.55 8.46 8.88 2owpA1 ARG 101 HA -0.01 0.23 1.00 -0.75 4.34 4.80 2owpA1 ARG 101 HB2 -0.06 -0.06 0.11 -0.04 1.90 1.86 2owpA1 ARG 101 HB3 -0.02 0.01 0.07 -0.04 1.80 1.81 2owpA1 ARG 101 HG2 -0.05 -0.04 -0.04 -0.04 1.67 1.50 2owpA1 ARG 101 HG3 -0.08 0.10 -0.13 -0.04 1.67 1.53 2owpA1 ARG 101 HD2 -0.07 -0.01 -0.16 -0.04 3.22 2.94 2owpA1 ARG 101 HD3 -0.12 0.06 -0.27 -0.04 3.22 2.85 2owpA1 GLN 102 H 0.17 0.77 0.35 -0.55 8.47 9.21 2owpA1 GLN 102 HA 0.20 0.35 0.95 -0.75 4.36 5.11 2owpA1 GLN 102 HB2 0.42 -0.03 -0.14 -0.04 2.15 2.35 2owpA1 GLN 102 HB3 0.32 -0.01 0.05 -0.04 2.02 2.35 2owpA1 GLN 102 HG2 0.23 0.10 -0.09 -0.04 2.40 2.59 2owpA1 GLN 102 HG3 0.22 -0.00 0.01 -0.04 2.39 2.58 2owpA1 GLN 102 HE21 0.38 -0.03 -0.11 -0.04 6.97 7.17 2owpA1 GLN 102 HE22 0.46 0.02 -0.13 -0.04 7.69 8.01 2owpA1 GLN 104 HA -0.07 -0.00 0.56 -0.75 4.36 4.09 2owpA1 GLN 104 HB2 0.25 -0.05 0.12 -0.04 2.15 2.43 2owpA1 GLN 104 HB3 -0.39 -0.00 -0.01 -0.04 2.02 1.57 2owpA1 GLN 104 HG2 -0.04 -0.03 0.05 -0.04 2.40 2.33 2owpA1 GLN 104 HG3 0.14 -0.01 -0.08 -0.04 2.39 2.39 2owpA1 GLN 104 HE21 0.22 0.01 -0.09 -0.04 6.97 7.06 2owpA1 GLN 104 HE22 0.09 -0.01 -0.08 -0.04 7.69 7.65 2owpA1 THR 105 H -0.18 0.56 0.42 -0.55 8.28 8.53 2owpA1 THR 105 HA -0.10 0.23 1.14 -0.75 4.39 4.91 2owpA1 THR 105 HB -0.13 -0.14 0.23 -0.04 4.32 4.25 2owpA1 THR 105 HG23 -0.26 0.01 0.01 -0.04 1.22 0.94 2owpA1 TRP 106 H 0.01 0.80 0.39 -0.55 7.97 8.63 2owpA1 TRP 106 HA -0.09 0.27 1.09 -0.75 4.62 5.14 2owpA1 TRP 106 HB2 -0.10 -0.07 -0.05 -0.04 3.23 2.98 2owpA1 TRP 106 HB3 0.26 -0.01 -0.13 -0.04 3.23 3.31 2owpA1 TRP 106 HD1 -0.16 0.08 -0.31 -0.04 7.22 6.79 2owpA1 TRP 106 HE1 -0.04 0.05 -0.11 -0.04 10.20 10.06 2owpA1 TRP 106 HE3 0.24 -0.02 -0.32 -0.04 7.59 7.45 2owpA1 TRP 106 HZ2 0.06 -0.00 -0.11 -0.04 7.44 7.35 2owpA1 TRP 106 HZ3 0.13 0.13 -0.27 -0.04 7.13 7.08 2owpA1 TRP 106 HH2 0.05 0.08 -0.20 -0.04 7.19 7.08 2owpA1 ALA 107 H 0.18 0.71 0.44 -0.55 8.40 9.18 2owpA1 ALA 107 HA 0.25 0.30 0.92 -0.75 4.34 5.06 2owpA1 ALA 107 HB3 0.02 -0.01 -0.02 -0.04 1.41 1.36 2owpA1 ARG 108 H -0.34 0.68 0.22 -0.55 8.46 8.48 2owpA1 ARG 108 HA -0.45 0.34 0.68 -0.75 4.34 4.15 2owpA1 ARG 108 HB2 -2.10 -0.03 -0.06 -0.04 1.90 -0.33 2owpA1 ARG 108 HB3 -0.69 -0.03 0.19 -0.04 1.80 1.24 2owpA1 ARG 108 HG2 -0.41 0.11 -0.17 -0.04 1.67 1.16 2owpA1 ARG 108 HG3 -0.88 -0.08 -0.17 -0.04 1.67 0.50 2owpA1 ARG 108 HD2 -0.28 -0.06 -0.22 -0.04 3.22 2.62 2owpA1 ARG 108 HD3 -0.26 -0.02 -0.10 -0.04 3.22 2.80 2owpA1 LEU 109 H -0.17 0.29 0.05 -0.55 8.37 7.99 2owpA1 LEU 109 HA -0.14 0.11 0.31 -0.75 4.35 3.88 2owpA1 LEU 109 HB2 -0.07 0.01 -0.00 -0.04 1.64 1.54 2owpA1 LEU 109 HB3 -0.07 -0.02 0.05 -0.04 1.64 1.55 2owpA1 LEU 109 HG -0.28 0.06 -0.15 -0.04 1.64 1.22 2owpA1 LEU 109 HD13 -0.53 -0.00 -0.05 -0.04 0.93 0.31 2owpA1 LEU 109 HD23 -0.27 0.00 -0.11 -0.04 0.89 0.48 2owpA1 SER 110 H -0.11 0.23 -0.01 -0.55 8.46 8.03 2owpA1 SER 110 HA -0.07 0.19 0.15 -0.75 4.49 4.00 2owpA1 SER 110 HB2 -0.03 -0.00 0.17 -0.04 3.95 4.05 2owpA1 SER 110 HB3 -0.02 0.19 0.12 -0.04 3.93 4.18 2owpA1 PRO 111 HA -0.09 0.12 0.55 -0.51 4.44 4.51 2owpA1 PRO 111 HB2 -0.02 0.06 -0.01 -0.04 2.28 2.27 2owpA1 PRO 111 HB3 -0.03 0.05 0.10 -0.04 2.02 2.10 2owpA1 PRO 111 HG2 -0.02 0.00 0.11 -0.04 2.03 2.08 2owpA1 PRO 111 HG3 -0.03 0.08 0.08 -0.04 2.03 2.12 2owpA1 PRO 111 HD2 -0.04 0.11 0.21 -0.04 3.68 3.93 2owpA1 PRO 111 HD3 -0.06 0.18 0.07 -0.04 3.65 3.80 2owpA1 ALA 112 H -0.02 0.09 -0.13 -0.55 8.40 7.79 2owpA1 ALA 112 HA 0.00 0.11 0.39 -0.75 4.34 4.09 2owpA1 ALA 112 HB3 0.01 0.00 0.03 -0.04 1.41 1.41 2owpA1 ASP 113 H -0.02 -0.05 -0.31 -0.55 8.40 7.48 2owpA1 ASP 113 HA 0.04 0.07 0.36 -0.75 4.63 4.35 2owpA1 ASP 113 HB2 -0.03 -0.17 0.07 -0.04 2.71 2.54 2owpA1 ASP 113 HB3 0.03 0.12 -0.04 -0.04 2.70 2.77 2owpA1 GLY 114 H -0.07 0.20 -0.28 -0.55 8.43 7.74 2owpA1 GLY 114 HA2 -0.11 -0.02 0.31 -0.51 4.01 3.67 2owpA1 GLY 114 HA3 0.05 0.10 0.41 -0.51 4.01 4.06 2owpA1 TRP 115 H 0.29 0.05 0.14 -0.55 7.97 7.91 2owpA1 TRP 115 HA 0.15 0.07 0.31 -0.75 4.62 4.40 2owpA1 TRP 115 HB2 0.15 -0.02 0.09 -0.04 3.23 3.41 2owpA1 TRP 115 HB3 0.39 0.01 -0.11 -0.04 3.23 3.49 2owpA1 TRP 115 HD1 0.01 0.00 -0.00 -0.04 7.22 7.19 2owpA1 TRP 115 HE1 -0.02 -0.02 -0.06 -0.04 10.20 10.06 2owpA1 TRP 115 HE3 0.25 0.04 -0.33 -0.04 7.59 7.51 2owpA1 TRP 115 HZ2 -0.01 0.06 -0.07 -0.04 7.44 7.38 2owpA1 TRP 115 HZ3 0.07 0.06 -0.62 -0.04 7.13 6.60 2owpA1 TRP 115 HH2 0.04 -0.06 -0.46 -0.04 7.19 6.68 2owpA1 LYS 116 H 0.31 0.56 0.40 -0.55 8.42 9.14 2owpA1 LYS 116 HA 0.08 0.28 0.62 -0.75 4.32 4.56 2owpA1 LYS 116 HB2 -0.04 -0.11 -0.04 -0.04 1.87 1.64 2owpA1 LYS 116 HB3 -0.01 -0.06 -0.20 -0.04 1.79 1.47 2owpA1 LYS 116 HG2 0.15 0.20 -0.04 -0.04 1.46 1.73 2owpA1 LYS 116 HG3 0.10 0.07 -0.53 -0.04 1.46 1.06 2owpA1 LYS 116 HD2 0.19 -0.20 -0.15 -0.04 1.69 1.49 2owpA1 LYS 116 HD3 0.19 0.07 -0.38 -0.04 1.68 1.52 2owpA1 LYS 116 HE2 0.11 0.22 -0.05 -0.04 2.99 3.23 2owpA1 LYS 116 HE3 0.16 -0.20 -0.04 -0.04 2.99 2.87 2owpA1 ILE 117 H -0.73 0.77 0.39 -0.55 8.25 8.13 2owpA1 ILE 117 HA -1.12 0.18 0.89 -0.75 4.18 3.38 2owpA1 ILE 117 HB -1.65 -0.04 0.20 -0.04 1.89 0.35 2owpA1 ILE 117 HG12 -2.39 -0.01 -0.07 -0.04 1.49 -1.02 2owpA1 ILE 117 HG13 -2.40 0.05 0.01 -0.04 1.21 -1.18 2owpA1 ILE 117 HG23 -0.91 -0.03 -0.11 -0.04 0.93 -0.16 2owpA1 ILE 117 HD13 -1.05 -0.01 -0.08 -0.04 0.88 -0.30 2owpA1 VAL 118 H -0.42 0.64 0.44 -0.55 8.24 8.35 2owpA1 VAL 118 HA 0.08 0.08 0.88 -0.75 4.13 4.41 2owpA1 VAL 118 HB -0.34 -0.05 0.06 -0.04 2.12 1.75 2owpA1 VAL 118 HG13 -0.80 0.01 -0.08 -0.04 0.97 0.06 2owpA1 VAL 118 HG23 -0.16 0.05 -0.10 -0.04 0.95 0.70 2owpA1 ALA 119 H -0.29 0.35 0.29 -0.55 8.40 8.21 2owpA1 ALA 119 HA -0.01 0.23 0.56 -0.75 4.34 4.37 2owpA1 ALA 119 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 2owpA1 ALA 120 H 0.01 0.54 0.41 -0.55 8.40 8.80 2owpA1 ALA 120 HA 0.01 0.13 0.75 -0.75 4.34 4.48 2owpA1 ALA 120 HB3 0.10 0.02 0.04 -0.04 1.41 1.53 2owpA1 HIS 121 H 0.17 0.31 0.26 -0.55 8.41 8.61 2owpA1 HIS 121 HA 0.12 0.26 0.93 -0.75 4.63 5.19 2owpA1 HIS 121 HB2 0.12 -0.05 -0.04 -0.04 3.26 3.25 2owpA1 HIS 121 HB3 0.10 -0.01 0.13 -0.04 3.20 3.37 2owpA1 HIS 121 HD2 0.12 0.19 -0.17 -0.04 6.97 7.07 2owpA1 HIS 121 HE1 0.04 -0.04 -0.05 -0.04 7.75 7.66 2owpA1 VAL 122 H 0.34 0.76 0.33 -0.55 8.24 9.12 2owpA1 VAL 122 HA 0.22 0.36 1.09 -0.75 4.13 5.05 2owpA1 VAL 122 HB 0.18 -0.16 0.11 -0.04 2.12 2.21 2owpA1 VAL 122 HG13 0.35 0.00 -0.06 -0.04 0.97 1.22 2owpA1 VAL 122 HG23 0.19 0.00 -0.13 -0.04 0.95 0.97 2owpA1 SER 123 H 0.11 0.59 0.39 -0.55 8.46 9.01 2owpA1 SER 123 HA 0.11 0.14 0.59 -0.75 4.49 4.58 2owpA1 SER 123 HB2 0.03 0.04 0.08 -0.04 3.95 4.06 2owpA1 SER 123 HB3 0.09 0.06 -0.11 -0.04 3.93 3.94 2owpA1 LEU 124 H 0.04 0.26 0.22 -0.55 8.37 8.34 2owpA1 LEU 124 HA -0.09 0.34 0.93 -0.75 4.35 4.78 2owpA1 LEU 124 HB2 0.03 -0.02 0.03 -0.04 1.64 1.63 2owpA1 LEU 124 HB3 -0.01 -0.02 -0.13 -0.04 1.64 1.44 2owpA1 LEU 124 HG 0.11 -0.07 -0.20 -0.04 1.64 1.44 2owpA1 LEU 124 HD13 0.09 -0.01 -0.11 -0.04 0.93 0.86 2owpA1 LEU 124 HD23 -0.00 0.04 -0.21 -0.04 0.89 0.68 2owpA1 ILE 125 H -0.06 0.70 0.32 -0.55 8.25 8.65 2owpA1 ILE 125 HA -0.02 0.09 0.76 -0.75 4.18 4.26 2owpA1 ILE 125 HB -0.02 -0.03 0.12 -0.04 1.89 1.92 2owpA1 ILE 125 HG12 -0.06 0.04 -0.03 -0.04 1.49 1.40 2owpA1 ILE 125 HG13 -0.05 0.05 -0.14 -0.04 1.21 1.03 2owpA1 ILE 125 HG23 -0.02 -0.01 -0.25 -0.04 0.93 0.60 2owpA1 ILE 125 HD13 -0.04 -0.01 -0.03 -0.04 0.88 0.76 2owpA1 ALA 126 H -0.01 0.11 0.10 -0.55 8.40 8.05 2owpA1 ALA 126 HA -0.02 0.10 0.38 -0.75 4.34 4.05 2owpA1 ALA 126 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2owpA1 PRO 128 HA -0.02 -0.03 -0.20 -0.51 4.44 3.68 2owpA1 PRO 128 HB2 -0.02 -0.03 0.06 -0.04 2.28 2.25 2owpA1 PRO 128 HB3 -0.02 -0.03 0.03 -0.04 2.02 1.97 2owpA1 PRO 128 HG2 -0.03 -0.03 0.04 -0.04 2.03 1.97 2owpA1 PRO 128 HG3 -0.03 0.04 0.27 -0.04 2.03 2.28 2owpA1 PRO 128 HD2 -0.04 -0.05 -0.13 -0.04 3.68 3.42 2owpA1 PRO 128 HD3 -0.04 0.10 -1.48 -0.04 3.65 2.19