============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 10 0.900 -77.489 60.708 66.501 -99.200 -91.000 HIS 19 0.900 -57.735 59.881 55.187 -99.200 -91.000 TYR 23 0.840 -66.203 65.900 60.586 -99.200 -91.000 PHE 25 1.000 -64.760 65.939 73.243 -99.200 -91.000 HIS 33 0.900 -60.989 56.481 67.878 -99.200 -91.000 TRP 41 1.040 -76.526 72.347 66.343 -99.200 -91.000 TRP6 41 1.020 -75.544 74.469 66.232 -99.200 -91.000 PHE 68 1.000 -76.830 46.805 63.257 -99.200 -91.000 PHE 76 1.000 -86.348 56.837 59.088 -99.200 -91.000 HIS 79 0.900 -92.613 60.961 56.996 -99.200 -91.000 PHE 89 1.000 -75.971 52.310 43.698 -99.200 -91.000 PHE 94 1.000 -77.095 57.681 42.125 -99.200 -91.000 TYR 97 0.840 -81.372 57.607 37.268 -99.200 -91.000 PHE 102 1.000 -87.044 58.665 40.118 -99.200 -91.000 TYR 125 0.840 -69.007 60.545 34.952 -99.200 -91.000 PHE 142 1.000 -63.588 59.641 48.542 -99.200 -91.000 HIS 155 0.900 -82.259 52.379 70.171 -99.200 -91.000 TRP 161 1.040 -81.143 57.770 57.124 -99.200 -91.000 TRP6 161 1.020 -80.812 55.513 57.659 -99.200 -91.000 TYR 162 0.840 -86.669 61.542 63.914 -99.200 -91.000 TRP 182 1.040 -89.157 56.391 68.974 -99.200 -91.000 TRP6 182 1.020 -90.659 55.827 70.678 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1hB1 ALA 13 HA 0.04 -0.11 0.15 -0.75 4.34 3.67 1s1hB1 ALA 13 HB3 0.02 0.01 0.01 -0.04 1.41 1.40 1s1hB1 GLN 14 H 0.06 0.08 -0.16 -0.55 8.47 7.90 1s1hB1 GLN 14 HA 0.14 0.16 0.43 -0.75 4.36 4.33 1s1hB1 GLN 14 HB2 0.08 -0.16 0.05 -0.04 2.15 2.08 1s1hB1 GLN 14 HB3 0.15 -0.09 0.07 -0.04 2.02 2.11 1s1hB1 GLN 14 HG2 0.17 0.04 0.12 -0.04 2.40 2.68 1s1hB1 GLN 14 HG3 0.09 0.26 -0.37 -0.04 2.39 2.32 1s1hB1 GLN 14 HE21 0.05 -0.04 -0.03 -0.04 6.97 6.91 1s1hB1 GLN 14 HE22 0.06 0.11 -0.07 -0.04 7.69 7.75 1s1hB1 LEU 15 H 0.07 0.14 0.06 -0.55 8.37 8.10 1s1hB1 LEU 15 HA 0.04 -0.07 0.46 -0.75 4.35 4.03 1s1hB1 LEU 15 HB2 0.08 0.21 0.11 -0.04 1.64 2.00 1s1hB1 LEU 15 HB3 0.07 -0.13 0.05 -0.04 1.64 1.59 1s1hB1 LEU 15 HG 0.07 -0.01 -0.13 -0.04 1.64 1.52 1s1hB1 LEU 15 HD13 0.09 0.02 -0.04 -0.04 0.93 0.96 1s1hB1 LEU 15 HD23 0.04 0.00 0.06 -0.04 0.89 0.95 1s1hB1 LEU 16 H -0.02 0.17 0.13 -0.55 8.37 8.10 1s1hB1 LEU 16 HA -0.03 0.22 0.66 -0.75 4.35 4.45 1s1hB1 LEU 16 HB2 -0.11 -0.00 0.07 -0.04 1.64 1.56 1s1hB1 LEU 16 HB3 -0.14 0.02 0.04 -0.04 1.64 1.52 1s1hB1 LEU 16 HG -0.27 -0.02 0.02 -0.04 1.64 1.33 1s1hB1 LEU 16 HD13 -0.39 0.02 0.00 -0.04 0.93 0.52 1s1hB1 LEU 16 HD23 -0.67 0.03 -0.02 -0.04 0.89 0.19 1s1hB1 LEU 17 H 0.00 0.07 0.03 -0.55 8.37 7.92 1s1hB1 LEU 17 HA -0.01 0.10 0.25 -0.75 4.35 3.94 1s1hB1 LEU 17 HB2 0.03 0.03 -0.01 -0.04 1.64 1.66 1s1hB1 LEU 17 HB3 0.02 0.06 0.10 -0.04 1.64 1.78 1s1hB1 LEU 17 HG 0.01 0.08 0.05 -0.04 1.64 1.74 1s1hB1 LEU 17 HD13 -0.01 0.02 0.03 -0.04 0.93 0.92 1s1hB1 LEU 17 HD23 -0.01 -0.04 0.15 -0.04 0.89 0.95 1s1hB1 ALA 18 H 0.05 0.11 -1.38 -0.55 8.40 6.64 1s1hB1 ALA 18 HA 0.12 0.03 0.18 -0.75 4.34 3.92 1s1hB1 ALA 18 HB3 0.17 0.06 -0.01 -0.04 1.41 1.59 1s1hB1 ALA 19 H 0.03 0.21 -0.69 -0.55 8.40 7.40 1s1hB1 ALA 19 HA 0.03 -0.06 0.20 -0.75 4.34 3.76 1s1hB1 ALA 19 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 1s1hB1 ASN 20 H 0.03 0.23 -0.45 -0.55 8.53 7.80 1s1hB1 ASN 20 HA -0.01 0.03 0.37 -0.75 4.76 4.40 1s1hB1 ASN 20 HB2 0.02 0.00 0.07 -0.04 2.88 2.93 1s1hB1 ASN 20 HB3 0.03 -0.07 0.04 -0.04 2.79 2.75 1s1hB1 ASN 20 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.92 1s1hB1 ASN 20 HD22 -0.02 -0.01 0.04 -0.04 7.74 7.72 1s1hB1 THR 21 H -0.00 0.14 -0.07 -0.55 8.28 7.79 1s1hB1 THR 21 HA -0.08 0.17 0.65 -0.75 4.39 4.37 1s1hB1 THR 21 HB -0.24 -0.08 -0.15 -0.04 4.32 3.82 1s1hB1 THR 21 HG23 0.00 0.02 -0.07 -0.04 1.22 1.13 1s1hB1 HIS 22 H -0.11 0.13 0.03 -0.55 8.41 7.92 1s1hB1 HIS 22 HA -0.03 -0.00 0.07 -0.75 4.63 3.91 1s1hB1 HIS 22 HB2 -0.01 -0.15 0.22 -0.04 3.26 3.27 1s1hB1 HIS 22 HB3 -0.04 -0.15 0.14 -0.04 3.20 3.11 1s1hB1 HIS 22 HD2 -0.11 0.06 -0.08 -0.04 6.97 6.80 1s1hB1 HIS 22 HE1 0.00 0.00 0.04 -0.04 7.75 7.75 1s1hB1 LEU 23 H 0.13 -0.00 0.06 -0.55 8.37 8.01 1s1hB1 LEU 23 HA 0.04 0.01 0.36 -0.75 4.35 4.01 1s1hB1 LEU 23 HB2 0.01 0.28 0.00 -0.04 1.64 1.90 1s1hB1 LEU 23 HB3 0.02 -0.37 0.34 -0.04 1.64 1.59 1s1hB1 LEU 23 HG 0.02 0.14 -0.02 -0.04 1.64 1.73 1s1hB1 LEU 23 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 1s1hB1 LEU 23 HD23 -0.02 -0.04 0.12 -0.04 0.89 0.91 1s1hB1 GLY 24 H 0.04 0.12 0.30 -0.55 8.43 8.34 1s1hB1 GLY 24 HA2 0.07 -0.11 0.34 -0.51 4.01 3.79 1s1hB1 GLY 24 HA3 0.07 0.33 0.71 -0.51 4.01 4.61 1s1hB1 ALA 25 H 0.07 0.28 0.24 -0.55 8.40 8.44 1s1hB1 ALA 25 HA 0.01 0.18 0.62 -0.75 4.34 4.40 1s1hB1 ALA 25 HB3 -0.00 -0.03 0.02 -0.04 1.41 1.36 1s1hB1 ARG 26 H 0.02 0.18 0.17 -0.55 8.46 8.27 1s1hB1 ARG 26 HA 0.11 0.04 0.83 -0.75 4.34 4.57 1s1hB1 ARG 26 HB2 0.02 -0.01 0.04 -0.04 1.90 1.91 1s1hB1 ARG 26 HB3 0.02 -0.03 0.16 -0.04 1.80 1.91 1s1hB1 ARG 26 HG2 0.04 -0.01 -0.31 -0.04 1.67 1.35 1s1hB1 ARG 26 HG3 0.02 0.16 -0.14 -0.04 1.67 1.67 1s1hB1 ARG 26 HD2 0.00 0.12 -0.02 -0.04 3.22 3.28 1s1hB1 ARG 26 HD3 0.01 -0.08 -0.02 -0.04 3.22 3.09 1s1hB1 ASN 27 H 0.18 0.47 0.35 -0.55 8.53 8.99 1s1hB1 ASN 27 HA 0.06 0.07 0.28 -0.75 4.76 4.41 1s1hB1 ASN 27 HB2 0.03 0.30 0.46 -0.04 2.88 3.62 1s1hB1 ASN 27 HB3 0.02 -0.11 -0.11 -0.04 2.79 2.55 1s1hB1 ASN 27 HD21 0.02 0.05 0.09 -0.04 7.03 7.15 1s1hB1 ASN 27 HD22 0.01 -0.07 0.05 -0.04 7.74 7.70 1s1hB1 VAL 28 H 0.02 0.26 0.14 -0.55 8.24 8.11 1s1hB1 VAL 28 HA -0.07 0.06 -0.01 -0.75 4.13 3.36 1s1hB1 VAL 28 HB 0.03 0.21 -0.03 -0.04 2.12 2.29 1s1hB1 VAL 28 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.72 1s1hB1 VAL 28 HG23 -0.20 -0.03 -0.04 -0.04 0.95 0.64 1s1hB1 GLN 29 H -0.05 0.33 0.07 -0.55 8.47 8.27 1s1hB1 GLN 29 HA 0.05 0.07 0.50 -0.75 4.36 4.23 1s1hB1 GLN 29 HB2 0.03 0.15 -0.14 -0.04 2.15 2.16 1s1hB1 GLN 29 HB3 0.05 0.12 -0.01 -0.04 2.02 2.14 1s1hB1 GLN 29 HG2 0.07 0.02 -0.35 -0.04 2.40 2.09 1s1hB1 GLN 29 HG3 0.27 -0.33 -0.18 -0.04 2.39 2.10 1s1hB1 GLN 29 HE21 0.09 0.05 0.03 -0.04 6.97 7.10 1s1hB1 GLN 29 HE22 0.13 -0.06 -0.01 -0.04 7.69 7.71 1s1hB1 VAL 30 H 0.05 0.20 0.09 -0.55 8.24 8.04 1s1hB1 VAL 30 HA -0.04 0.09 0.13 -0.75 4.13 3.56 1s1hB1 VAL 30 HB -0.16 -0.00 0.08 -0.04 2.12 1.99 1s1hB1 VAL 30 HG13 -0.11 0.02 -0.05 -0.04 0.97 0.79 1s1hB1 VAL 30 HG23 -0.02 0.01 0.04 -0.04 0.95 0.94 1s1hB1 HIS 31 H 0.22 0.04 -0.30 -0.55 8.41 7.82 1s1hB1 HIS 31 HA 0.01 0.11 0.36 -0.75 4.63 4.35 1s1hB1 HIS 31 HB2 0.03 0.01 0.06 -0.04 3.26 3.32 1s1hB1 HIS 31 HB3 0.02 -0.02 0.07 -0.04 3.20 3.23 1s1hB1 HIS 31 HD2 -0.01 0.04 0.02 -0.04 6.97 6.98 1s1hB1 HIS 31 HE1 0.02 0.03 0.01 -0.04 7.75 7.77 1s1hB1 GLN 32 H 0.11 0.40 -0.21 -0.55 8.47 8.22 1s1hB1 GLN 32 HA 0.21 0.04 0.42 -0.75 4.36 4.28 1s1hB1 GLN 32 HB2 0.07 0.16 0.08 -0.04 2.15 2.43 1s1hB1 GLN 32 HB3 0.05 0.10 0.10 -0.04 2.02 2.22 1s1hB1 GLN 32 HG2 0.05 -0.08 -0.25 -0.04 2.40 2.08 1s1hB1 GLN 32 HG3 0.23 -0.14 0.06 -0.04 2.39 2.51 1s1hB1 GLN 32 HE21 -0.65 0.04 -0.12 -0.04 6.97 6.19 1s1hB1 GLN 32 HE22 -0.33 -0.04 -0.11 -0.04 7.69 7.17 1s1hB1 GLU 33 H 0.03 0.35 -1.03 -0.55 8.60 7.40 1s1hB1 GLU 33 HA -0.02 -0.04 0.23 -0.75 4.29 3.70 1s1hB1 GLU 33 HB2 -0.04 0.42 0.23 -0.04 2.09 2.66 1s1hB1 GLU 33 HB3 -0.04 -0.01 0.10 -0.04 1.99 2.00 1s1hB1 GLU 33 HG2 -0.04 0.01 -0.09 -0.04 2.34 2.18 1s1hB1 GLU 33 HG3 -0.03 -0.07 0.05 -0.04 2.34 2.25 1s1hB1 PRO 34 HA -0.11 0.13 0.45 -0.51 4.44 4.40 1s1hB1 PRO 34 HB2 -0.43 0.01 0.00 -0.04 2.28 1.82 1s1hB1 PRO 34 HB3 -0.21 0.02 0.08 -0.04 2.02 1.88 1s1hB1 PRO 34 HG2 -0.08 0.04 0.08 -0.04 2.03 2.03 1s1hB1 PRO 34 HG3 -0.08 0.03 0.05 -0.04 2.03 1.98 1s1hB1 PRO 34 HD2 0.01 0.31 0.19 -0.04 3.68 4.15 1s1hB1 PRO 34 HD3 -0.04 0.09 0.12 -0.04 3.65 3.77 1s1hB1 TYR 35 H 0.03 0.19 -0.40 -0.55 8.29 7.56 1s1hB1 TYR 35 HA 0.03 0.05 0.45 -0.75 4.56 4.33 1s1hB1 TYR 35 HB2 0.01 0.10 -0.04 -0.04 3.06 3.09 1s1hB1 TYR 35 HB3 0.02 -0.09 -0.02 -0.04 2.98 2.84 1s1hB1 TYR 35 HD2 0.01 -0.03 -0.03 -0.04 7.15 7.06 1s1hB1 TYR 35 HE2 -0.00 0.01 -0.06 -0.04 6.85 6.77 1s1hB1 VAL 36 H 0.06 0.42 -0.30 -0.55 8.24 7.86 1s1hB1 VAL 36 HA 0.13 -0.06 0.77 -0.75 4.13 4.22 1s1hB1 VAL 36 HB 0.03 0.13 0.09 -0.04 2.12 2.33 1s1hB1 VAL 36 HG13 0.19 -0.03 -0.12 -0.04 0.97 0.97 1s1hB1 VAL 36 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.86 1s1hB1 PHE 37 H 0.25 0.54 0.49 -0.55 8.34 9.07 1s1hB1 PHE 37 HA 0.02 0.11 0.71 -0.75 4.62 4.71 1s1hB1 PHE 37 HB2 0.03 -0.17 -0.08 -0.04 3.15 2.90 1s1hB1 PHE 37 HB3 0.04 0.03 -0.03 -0.04 3.06 3.05 1s1hB1 PHE 37 HD2 0.02 -0.02 -0.09 -0.04 7.28 7.14 1s1hB1 PHE 37 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 1s1hB1 PHE 37 HZ 0.00 0.00 -0.00 -0.04 7.32 7.28 1s1hB1 ASN 38 H 0.21 0.32 0.30 -0.55 8.53 8.82 1s1hB1 ASN 38 HA -0.02 0.13 0.47 -0.75 4.76 4.58 1s1hB1 ASN 38 HB2 -0.24 0.16 -0.32 -0.04 2.88 2.43 1s1hB1 ASN 38 HB3 0.19 -0.03 -0.17 -0.04 2.79 2.75 1s1hB1 ASN 38 HD21 0.00 -0.03 0.08 -0.04 7.03 7.04 1s1hB1 ASN 38 HD22 0.07 -0.01 0.01 -0.04 7.74 7.77 1s1hB1 ALA 39 H -0.00 0.20 0.17 -0.55 8.40 8.23 1s1hB1 ALA 39 HA -0.09 0.16 1.01 -0.75 4.34 4.67 1s1hB1 ALA 39 HB3 -0.16 0.01 -0.02 -0.04 1.41 1.20 1s1hB1 ARG 40 H -0.05 0.80 0.15 -0.55 8.46 8.81 1s1hB1 ARG 40 HA 0.01 0.17 0.90 -0.75 4.34 4.66 1s1hB1 ARG 40 HB2 -0.01 0.08 0.04 -0.04 1.90 1.97 1s1hB1 ARG 40 HB3 0.00 -0.01 0.20 -0.04 1.80 1.95 1s1hB1 ARG 40 HG2 0.04 -0.02 -0.17 -0.04 1.67 1.48 1s1hB1 ARG 40 HG3 0.03 0.01 -0.18 -0.04 1.67 1.49 1s1hB1 ARG 40 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 1s1hB1 ARG 40 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.10 1s1hB1 PRO 41 HA -0.02 0.08 0.60 -0.51 4.44 4.59 1s1hB1 PRO 41 HB2 -0.01 0.05 0.04 -0.04 2.28 2.32 1s1hB1 PRO 41 HB3 -0.01 0.02 0.14 -0.04 2.02 2.14 1s1hB1 PRO 41 HG2 -0.00 0.06 0.08 -0.04 2.03 2.13 1s1hB1 PRO 41 HG3 -0.00 0.07 0.05 -0.04 2.03 2.10 1s1hB1 PRO 41 HD2 0.00 0.13 0.22 -0.04 3.68 3.99 1s1hB1 PRO 41 HD3 0.00 0.20 0.10 -0.04 3.65 3.91 1s1hB1 ASP 42 H -0.02 0.18 0.17 -0.55 8.40 8.19 1s1hB1 ASP 42 HA -0.01 0.04 0.34 -0.75 4.63 4.24 1s1hB1 ASP 42 HB2 -0.01 0.31 0.30 -0.04 2.71 3.26 1s1hB1 ASP 42 HB3 -0.01 -0.02 0.19 -0.04 2.70 2.82 1s1hB1 GLY 43 H -0.04 0.16 -0.52 -0.55 8.43 7.49 1s1hB1 GLY 43 HA2 -0.10 0.07 0.23 -0.51 4.01 3.70 1s1hB1 GLY 43 HA3 -0.06 0.01 0.26 -0.51 4.01 3.72 1s1hB1 VAL 44 H -0.04 0.23 -0.68 -0.55 8.24 7.20 1s1hB1 VAL 44 HA -0.01 -0.01 0.47 -0.75 4.13 3.83 1s1hB1 VAL 44 HB 0.02 -0.00 -0.19 -0.04 2.12 1.91 1s1hB1 VAL 44 HG13 -0.00 -0.00 -0.06 -0.04 0.97 0.87 1s1hB1 VAL 44 HG23 -0.00 0.05 -0.11 -0.04 0.95 0.85 1s1hB1 HIS 45 H 0.14 0.13 0.22 -0.55 8.41 8.36 1s1hB1 HIS 45 HA 0.04 0.14 0.71 -0.75 4.63 4.76 1s1hB1 HIS 45 HB2 0.03 0.02 0.19 -0.04 3.26 3.46 1s1hB1 HIS 45 HB3 0.05 -0.01 0.09 -0.04 3.20 3.29 1s1hB1 HIS 45 HD2 0.02 0.01 -0.10 -0.04 6.97 6.85 1s1hB1 HIS 45 HE1 0.01 -0.02 0.05 -0.04 7.75 7.75 1s1hB1 VAL 46 H 0.18 0.80 0.44 -0.55 8.24 9.10 1s1hB1 VAL 46 HA 0.09 0.07 1.18 -0.75 4.13 4.72 1s1hB1 VAL 46 HB 0.08 0.08 -0.07 -0.04 2.12 2.18 1s1hB1 VAL 46 HG13 0.28 0.05 -0.02 -0.04 0.97 1.23 1s1hB1 VAL 46 HG23 0.03 0.01 0.04 -0.04 0.95 0.99 1s1hB1 ILE 47 H 0.08 0.14 -0.03 -0.55 8.25 7.89 1s1hB1 ILE 47 HA 0.14 0.16 0.71 -0.75 4.18 4.43 1s1hB1 ILE 47 HB 0.09 0.18 -0.18 -0.04 1.89 1.94 1s1hB1 ILE 47 HG12 0.06 -0.12 -0.93 -0.04 1.49 0.46 1s1hB1 ILE 47 HG13 0.05 -0.12 -0.22 -0.04 1.21 0.88 1s1hB1 ILE 47 HG23 0.07 -0.02 -0.21 -0.04 0.93 0.73 1s1hB1 ILE 47 HD13 0.03 0.01 -0.13 -0.04 0.88 0.75 1s1hB1 ASN 48 H 0.18 0.60 0.24 -0.55 8.53 9.00 1s1hB1 ASN 48 HA 0.02 0.10 0.76 -0.75 4.76 4.89 1s1hB1 ASN 48 HB2 0.22 -0.07 0.12 -0.04 2.88 3.10 1s1hB1 ASN 48 HB3 0.48 0.10 0.10 -0.04 2.79 3.43 1s1hB1 ASN 48 HD21 0.07 0.05 0.07 -0.04 7.03 7.18 1s1hB1 ASN 48 HD22 0.15 0.08 -0.38 -0.04 7.74 7.55 1s1hB1 VAL 49 H -0.03 0.26 0.25 -0.55 8.24 8.17 1s1hB1 VAL 49 HA 0.04 0.14 0.39 -0.75 4.13 3.95 1s1hB1 VAL 49 HB -0.03 0.01 0.10 -0.04 2.12 2.16 1s1hB1 VAL 49 HG13 0.03 0.02 -0.02 -0.04 0.97 0.96 1s1hB1 VAL 49 HG23 0.00 0.03 0.08 -0.04 0.95 1.02 1s1hB1 GLY 50 H 0.03 0.09 -0.17 -0.55 8.43 7.83 1s1hB1 GLY 50 HA2 0.07 0.09 0.39 -0.51 4.01 4.05 1s1hB1 GLY 50 HA3 0.07 0.09 0.28 -0.51 4.01 3.93 1s1hB1 LYS 51 H 0.12 0.19 -0.29 -0.55 8.42 7.89 1s1hB1 LYS 51 HA 0.14 0.08 0.59 -0.75 4.32 4.37 1s1hB1 LYS 51 HB2 0.16 0.18 0.15 -0.04 1.87 2.32 1s1hB1 LYS 51 HB3 0.20 0.00 -0.01 -0.04 1.79 1.94 1s1hB1 LYS 51 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 1s1hB1 LYS 51 HG3 0.07 -0.10 0.02 -0.04 1.46 1.40 1s1hB1 LYS 51 HD2 0.01 0.03 0.07 -0.04 1.69 1.75 1s1hB1 LYS 51 HD3 -0.26 -0.06 -0.08 -0.04 1.68 1.24 1s1hB1 LYS 51 HE2 -0.14 0.29 0.07 -0.04 2.99 3.17 1s1hB1 LYS 51 HE3 -0.11 -0.09 -0.01 -0.04 2.99 2.75 1s1hB1 THR 52 H 0.12 0.20 -0.12 -0.55 8.28 7.92 1s1hB1 THR 52 HA 0.04 0.07 0.33 -0.75 4.39 4.08 1s1hB1 THR 52 HB 0.04 -0.00 0.20 -0.04 4.32 4.52 1s1hB1 THR 52 HG23 -0.11 -0.02 -0.08 -0.04 1.22 0.96 1s1hB1 TRP 53 H 0.26 0.67 -0.23 -0.55 7.97 8.12 1s1hB1 TRP 53 HA -0.04 0.04 0.41 -0.75 4.62 4.27 1s1hB1 TRP 53 HB2 -0.02 -0.04 0.10 -0.04 3.23 3.23 1s1hB1 TRP 53 HB3 -0.01 0.17 0.17 -0.04 3.23 3.52 1s1hB1 TRP 53 HD1 -0.03 0.05 -0.10 -0.04 7.22 7.11 1s1hB1 TRP 53 HE1 -0.01 0.00 -0.06 -0.04 10.20 10.09 1s1hB1 TRP 53 HE3 -0.00 0.11 -0.02 -0.04 7.59 7.64 1s1hB1 TRP 53 HZ2 -0.00 0.02 -0.03 -0.04 7.44 7.38 1s1hB1 TRP 53 HZ3 -0.00 0.00 -0.01 -0.04 7.13 7.08 1s1hB1 TRP 53 HH2 -0.00 0.01 -0.02 -0.04 7.19 7.14 1s1hB1 GLU 54 H 0.23 0.36 -0.14 -0.55 8.60 8.51 1s1hB1 GLU 54 HA -0.34 -0.02 0.26 -0.75 4.29 3.43 1s1hB1 GLU 54 HB2 0.07 0.13 0.20 -0.04 2.09 2.44 1s1hB1 GLU 54 HB3 -0.00 -0.04 0.06 -0.04 1.99 1.97 1s1hB1 GLU 54 HG2 0.22 -0.06 0.07 -0.04 2.34 2.54 1s1hB1 GLU 54 HG3 0.30 0.35 0.25 -0.04 2.34 3.20 1s1hB1 LYS 55 H 0.00 0.63 -0.20 -0.55 8.42 8.30 1s1hB1 LYS 55 HA -0.05 -0.01 0.44 -0.75 4.32 3.94 1s1hB1 LYS 55 HB2 -0.03 0.07 0.23 -0.04 1.87 2.10 1s1hB1 LYS 55 HB3 -0.06 0.35 0.20 -0.04 1.79 2.24 1s1hB1 LYS 55 HG2 0.17 0.02 0.05 -0.04 1.46 1.66 1s1hB1 LYS 55 HG3 0.03 -0.07 0.02 -0.04 1.46 1.41 1s1hB1 LYS 55 HD2 0.21 -0.06 0.02 -0.04 1.69 1.83 1s1hB1 LYS 55 HD3 0.01 -0.01 0.13 -0.04 1.68 1.78 1s1hB1 LYS 55 HE2 0.03 0.01 0.03 -0.04 2.99 3.01 1s1hB1 LYS 55 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.84 1s1hB1 LEU 56 H -0.14 0.52 -0.10 -0.55 8.37 8.10 1s1hB1 LEU 56 HA -0.13 -0.01 0.37 -0.75 4.35 3.83 1s1hB1 LEU 56 HB2 -0.17 0.10 0.20 -0.04 1.64 1.72 1s1hB1 LEU 56 HB3 -0.15 -0.04 -0.05 -0.04 1.64 1.36 1s1hB1 LEU 56 HG -0.10 -0.02 -0.02 -0.04 1.64 1.46 1s1hB1 LEU 56 HD13 -0.12 -0.02 -0.03 -0.04 0.93 0.71 1s1hB1 LEU 56 HD23 -0.11 0.09 0.01 -0.04 0.89 0.83 1s1hB1 VAL 57 H -0.49 0.59 -0.14 -0.55 8.24 7.65 1s1hB1 VAL 57 HA -0.29 0.02 0.31 -0.75 4.13 3.42 1s1hB1 VAL 57 HB -0.51 0.11 0.13 -0.04 2.12 1.81 1s1hB1 VAL 57 HG13 -0.24 -0.01 -0.12 -0.04 0.97 0.56 1s1hB1 VAL 57 HG23 -1.21 0.04 0.01 -0.04 0.95 -0.25 1s1hB1 LEU 58 H -0.20 0.44 -0.14 -0.55 8.37 7.92 1s1hB1 LEU 58 HA -0.10 0.01 0.36 -0.75 4.35 3.86 1s1hB1 LEU 58 HB2 -0.09 -0.01 0.14 -0.04 1.64 1.64 1s1hB1 LEU 58 HB3 -0.08 0.11 0.18 -0.04 1.64 1.81 1s1hB1 LEU 58 HG -0.05 0.00 -0.17 -0.04 1.64 1.38 1s1hB1 LEU 58 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.87 1s1hB1 LEU 58 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.84 1s1hB1 ALA 59 H -0.11 0.74 -0.11 -0.55 8.40 8.38 1s1hB1 ALA 59 HA -0.05 -0.01 0.28 -0.75 4.34 3.81 1s1hB1 ALA 59 HB3 -0.07 0.00 0.00 -0.04 1.41 1.30 1s1hB1 ALA 60 H -0.10 0.99 0.02 -0.55 8.40 8.77 1s1hB1 ALA 60 HA -0.04 -0.02 0.19 -0.75 4.34 3.71 1s1hB1 ALA 60 HB3 -0.07 0.00 0.04 -0.04 1.41 1.34 1s1hB1 ARG 61 H -0.08 0.53 -0.36 -0.55 8.46 7.99 1s1hB1 ARG 61 HA -0.04 -0.02 0.30 -0.75 4.34 3.83 1s1hB1 ARG 61 HB2 -0.07 0.08 0.14 -0.04 1.90 2.02 1s1hB1 ARG 61 HB3 -0.05 0.16 0.12 -0.04 1.80 1.98 1s1hB1 ARG 61 HG2 -0.03 -0.01 -0.13 -0.04 1.67 1.46 1s1hB1 ARG 61 HG3 -0.03 -0.04 0.05 -0.04 1.67 1.60 1s1hB1 ARG 61 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.09 1s1hB1 ARG 61 HD3 -0.05 -0.01 -0.01 -0.04 3.22 3.11 1s1hB1 ILE 62 H -0.04 0.46 -0.29 -0.55 8.25 7.83 1s1hB1 ILE 62 HA -0.02 -0.02 0.37 -0.75 4.18 3.76 1s1hB1 ILE 62 HB -0.02 0.20 0.11 -0.04 1.89 2.14 1s1hB1 ILE 62 HG12 -0.03 0.37 0.15 -0.04 1.49 1.94 1s1hB1 ILE 62 HG13 -0.02 -0.09 -0.00 -0.04 1.21 1.05 1s1hB1 ILE 62 HG23 -0.01 -0.03 -0.11 -0.04 0.93 0.73 1s1hB1 ILE 62 HD13 -0.02 -0.03 -0.01 -0.04 0.88 0.78 1s1hB1 ILE 63 H -0.02 0.31 -0.35 -0.55 8.25 7.64 1s1hB1 ILE 63 HA 0.01 -0.04 0.34 -0.75 4.18 3.73 1s1hB1 ILE 63 HB -0.01 0.21 0.18 -0.04 1.89 2.22 1s1hB1 ILE 63 HG12 0.01 -0.07 -0.09 -0.04 1.49 1.29 1s1hB1 ILE 63 HG13 -0.01 0.19 -0.08 -0.04 1.21 1.27 1s1hB1 ILE 63 HG23 0.02 -0.00 -0.20 -0.04 0.93 0.70 1s1hB1 ILE 63 HD13 -0.02 -0.05 -0.12 -0.04 0.88 0.66 1s1hB1 ALA 64 H -0.01 0.42 -0.05 -0.55 8.40 8.21 1s1hB1 ALA 64 HA 0.01 0.04 0.22 -0.75 4.34 3.85 1s1hB1 ALA 64 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.41 1s1hB1 ALA 65 H -0.00 0.32 -0.43 -0.55 8.40 7.74 1s1hB1 ALA 65 HA 0.00 -0.02 0.30 -0.75 4.34 3.86 1s1hB1 ALA 65 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 1s1hB1 ILE 66 H 0.01 0.36 -0.12 -0.55 8.25 7.95 1s1hB1 ILE 66 HA 0.02 -0.06 0.31 -0.75 4.18 3.68 1s1hB1 ILE 66 HB 0.02 0.11 0.07 -0.04 1.89 2.05 1s1hB1 ILE 66 HG12 0.02 -0.06 -0.03 -0.04 1.49 1.38 1s1hB1 ILE 66 HG13 0.01 0.10 0.04 -0.04 1.21 1.32 1s1hB1 ILE 66 HG23 0.03 -0.02 -0.36 -0.04 0.93 0.55 1s1hB1 ILE 66 HD13 0.02 -0.03 -0.16 -0.04 0.88 0.67 1s1hB1 PRO 67 HA 0.03 0.16 0.35 -0.51 4.44 4.47 1s1hB1 PRO 67 HB2 0.03 0.06 0.03 -0.04 2.28 2.36 1s1hB1 PRO 67 HB3 0.04 -0.01 0.14 -0.04 2.02 2.14 1s1hB1 PRO 67 HG2 0.03 -0.03 -0.01 -0.04 2.03 1.98 1s1hB1 PRO 67 HG3 0.04 -0.09 -0.01 -0.04 2.03 1.93 1s1hB1 PRO 67 HD2 0.02 0.54 0.19 -0.04 3.68 4.39 1s1hB1 PRO 67 HD3 0.03 -0.02 -0.29 -0.04 3.65 3.34 1s1hB1 ASN 68 H 0.02 0.37 -0.46 -0.55 8.53 7.91 1s1hB1 ASN 68 HA 0.02 0.08 0.62 -0.75 4.76 4.73 1s1hB1 ASN 68 HB2 0.01 0.03 0.16 -0.04 2.88 3.03 1s1hB1 ASN 68 HB3 0.01 -0.03 0.22 -0.04 2.79 2.95 1s1hB1 ASN 68 HD21 0.01 -0.08 0.02 -0.04 7.03 6.93 1s1hB1 ASN 68 HD22 0.01 -0.03 0.05 -0.04 7.74 7.72 1s1hB1 PRO 69 HA 0.02 0.34 1.13 -0.51 4.44 5.42 1s1hB1 PRO 69 HB2 0.01 -0.06 0.06 -0.04 2.28 2.25 1s1hB1 PRO 69 HB3 0.01 -0.01 0.08 -0.04 2.02 2.05 1s1hB1 PRO 69 HG2 0.01 0.00 0.04 -0.04 2.03 2.04 1s1hB1 PRO 69 HG3 0.00 -0.04 0.03 -0.04 2.03 1.98 1s1hB1 PRO 69 HD2 0.01 0.12 0.22 -0.04 3.68 3.99 1s1hB1 PRO 69 HD3 0.01 0.06 -0.06 -0.04 3.65 3.62 1s1hB1 GLU 70 H 0.02 0.68 0.08 -0.55 8.60 8.85 1s1hB1 GLU 70 HA 0.03 0.02 0.12 -0.75 4.29 3.71 1s1hB1 GLU 70 HB2 0.03 0.07 0.11 -0.04 2.09 2.26 1s1hB1 GLU 70 HB3 0.04 -0.08 0.09 -0.04 1.99 1.99 1s1hB1 GLU 70 HG2 0.02 -0.04 0.01 -0.04 2.34 2.28 1s1hB1 GLU 70 HG3 0.01 0.02 0.09 -0.04 2.34 2.42 1s1hB1 ASP 71 H 0.06 0.06 0.20 -0.55 8.40 8.17 1s1hB1 ASP 71 HA 0.08 0.26 0.86 -0.75 4.63 5.07 1s1hB1 ASP 71 HB2 0.14 0.09 0.01 -0.04 2.71 2.92 1s1hB1 ASP 71 HB3 0.16 -0.09 0.04 -0.04 2.70 2.77 1s1hB1 VAL 72 H 0.07 0.26 0.12 -0.55 8.24 8.14 1s1hB1 VAL 72 HA 0.08 0.15 0.81 -0.75 4.13 4.42 1s1hB1 VAL 72 HB 0.05 0.08 -0.21 -0.04 2.12 2.00 1s1hB1 VAL 72 HG13 0.05 0.00 -0.05 -0.04 0.97 0.93 1s1hB1 VAL 72 HG23 0.06 -0.03 -0.47 -0.04 0.95 0.48 1s1hB1 VAL 73 H 0.12 0.52 0.19 -0.55 8.24 8.52 1s1hB1 VAL 73 HA 0.01 0.30 0.79 -0.75 4.13 4.49 1s1hB1 VAL 73 HB 0.25 -0.04 0.14 -0.04 2.12 2.43 1s1hB1 VAL 73 HG13 0.04 -0.00 -0.31 -0.04 0.97 0.67 1s1hB1 VAL 73 HG23 0.02 -0.00 -0.01 -0.04 0.95 0.92 1s1hB1 ALA 74 H -0.01 0.57 0.34 -0.55 8.40 8.76 1s1hB1 ALA 74 HA 0.01 0.12 0.78 -0.75 4.34 4.49 1s1hB1 ALA 74 HB3 -0.14 -0.00 -0.00 -0.04 1.41 1.22 1s1hB1 ILE 75 H 0.02 0.72 0.27 -0.55 8.25 8.71 1s1hB1 ILE 75 HA 0.04 0.16 1.03 -0.75 4.18 4.65 1s1hB1 ILE 75 HB 0.13 0.08 -0.15 -0.04 1.89 1.91 1s1hB1 ILE 75 HG12 -0.06 -0.05 -0.06 -0.04 1.49 1.28 1s1hB1 ILE 75 HG13 0.04 -0.16 -0.29 -0.04 1.21 0.76 1s1hB1 ILE 75 HG23 0.03 -0.02 -0.02 -0.04 0.93 0.88 1s1hB1 ILE 75 HD13 0.22 0.10 -0.02 -0.04 0.88 1.14 1s1hB1 SER 76 H -0.00 0.61 -0.00 -0.55 8.46 8.52 1s1hB1 SER 76 HA 0.11 -0.10 0.68 -0.75 4.49 4.43 1s1hB1 SER 76 HB2 -0.09 0.06 -0.09 -0.04 3.95 3.79 1s1hB1 SER 76 HB3 -0.13 0.09 0.00 -0.04 3.93 3.85 1s1hB1 SER 77 H 0.07 -0.00 0.08 -0.55 8.46 8.06 1s1hB1 SER 77 HA 0.05 0.58 0.80 -0.75 4.49 5.17 1s1hB1 SER 77 HB2 0.06 -0.14 0.03 -0.04 3.95 3.86 1s1hB1 SER 77 HB3 0.06 0.10 0.08 -0.04 3.93 4.13 1s1hB1 ARG 78 H 0.11 -0.11 0.03 -0.55 8.46 7.94 1s1hB1 ARG 78 HA 0.10 0.08 0.30 -0.75 4.34 4.07 1s1hB1 ARG 78 HB2 0.13 -0.02 0.18 -0.04 1.90 2.16 1s1hB1 ARG 78 HB3 0.21 -0.09 0.04 -0.04 1.80 1.92 1s1hB1 ARG 78 HG2 0.23 -0.17 0.14 -0.04 1.67 1.83 1s1hB1 ARG 78 HG3 0.12 0.08 0.12 -0.04 1.67 1.95 1s1hB1 ARG 78 HD2 0.09 0.01 0.05 -0.04 3.22 3.33 1s1hB1 ARG 78 HD3 0.12 0.01 0.04 -0.04 3.22 3.34 1s1hB1 THR 79 H 0.13 0.11 0.23 -0.55 8.28 8.20 1s1hB1 THR 79 HA 0.03 0.25 0.51 -0.75 4.39 4.43 1s1hB1 THR 79 HB -0.10 0.06 0.08 -0.04 4.32 4.32 1s1hB1 THR 79 HG23 0.02 0.03 0.12 -0.04 1.22 1.35 1s1hB1 PHE 80 H 0.40 0.06 0.00 -0.55 8.34 8.25 1s1hB1 PHE 80 HA 0.06 0.13 0.26 -0.75 4.62 4.31 1s1hB1 PHE 80 HB2 0.07 0.00 0.05 -0.04 3.15 3.23 1s1hB1 PHE 80 HB3 0.07 -0.01 -0.14 -0.04 3.06 2.93 1s1hB1 PHE 80 HD2 0.04 -0.07 0.12 -0.04 7.28 7.32 1s1hB1 PHE 80 HE2 0.03 0.06 0.07 -0.04 7.38 7.49 1s1hB1 PHE 80 HZ 0.02 0.08 0.05 -0.04 7.32 7.43 1s1hB1 GLY 81 H 0.31 0.00 -0.43 -0.55 8.43 7.76 1s1hB1 GLY 81 HA2 0.55 0.07 0.54 -0.51 4.01 4.66 1s1hB1 GLY 81 HA3 0.55 0.02 0.15 -0.51 4.01 4.23 1s1hB1 GLN 82 H 0.13 0.31 -0.32 -0.55 8.47 8.04 1s1hB1 GLN 82 HA 0.04 0.18 0.09 -0.75 4.36 3.91 1s1hB1 GLN 82 HB2 0.05 0.20 0.10 -0.04 2.15 2.46 1s1hB1 GLN 82 HB3 0.02 -0.07 0.14 -0.04 2.02 2.07 1s1hB1 GLN 82 HG2 0.00 -0.10 -0.21 -0.04 2.40 2.05 1s1hB1 GLN 82 HG3 0.01 0.16 0.00 -0.04 2.39 2.53 1s1hB1 GLN 82 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 1s1hB1 GLN 82 HE22 -0.01 -0.04 -0.08 -0.04 7.69 7.52 1s1hB1 ARG 83 H 0.05 0.17 -0.18 -0.55 8.46 7.95 1s1hB1 ARG 83 HA -0.01 0.09 0.33 -0.75 4.34 4.00 1s1hB1 ARG 83 HB2 -0.00 0.03 0.09 -0.04 1.90 1.97 1s1hB1 ARG 83 HB3 0.03 -0.01 0.05 -0.04 1.80 1.83 1s1hB1 ARG 83 HG2 -0.03 -0.04 -0.16 -0.04 1.67 1.40 1s1hB1 ARG 83 HG3 -0.02 0.02 0.04 -0.04 1.67 1.66 1s1hB1 ARG 83 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 1s1hB1 ARG 83 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.15 1s1hB1 ALA 84 H 0.15 0.18 -0.23 -0.55 8.40 7.95 1s1hB1 ALA 84 HA -0.04 -0.02 0.25 -0.75 4.34 3.79 1s1hB1 ALA 84 HB3 0.84 0.03 0.03 -0.04 1.41 2.26 1s1hB1 VAL 85 H -0.09 0.56 -0.25 -0.55 8.24 7.91 1s1hB1 VAL 85 HA -0.49 -0.02 0.07 -0.75 4.13 2.93 1s1hB1 VAL 85 HB -0.41 -0.05 -0.07 -0.04 2.12 1.55 1s1hB1 VAL 85 HG13 -0.09 0.17 -0.17 -0.04 0.97 0.85 1s1hB1 VAL 85 HG23 -0.33 -0.03 -0.24 -0.04 0.95 0.31 1s1hB1 LEU 86 H -0.07 0.38 -0.44 -0.55 8.37 7.69 1s1hB1 LEU 86 HA -0.06 0.10 0.63 -0.75 4.35 4.26 1s1hB1 LEU 86 HB2 -0.04 -0.02 0.06 -0.04 1.64 1.60 1s1hB1 LEU 86 HB3 -0.05 -0.01 0.10 -0.04 1.64 1.64 1s1hB1 LEU 86 HG -0.06 0.45 0.24 -0.04 1.64 2.23 1s1hB1 LEU 86 HD13 -0.05 -0.01 -0.31 -0.04 0.93 0.52 1s1hB1 LEU 86 HD23 -0.03 -0.04 0.04 -0.04 0.89 0.82 1s1hB1 LYS 87 H -0.14 0.33 0.00 -0.55 8.42 8.05 1s1hB1 LYS 87 HA -0.09 0.06 0.20 -0.75 4.32 3.73 1s1hB1 LYS 87 HB2 -0.58 0.01 0.22 -0.04 1.87 1.47 1s1hB1 LYS 87 HB3 -0.29 -0.05 0.02 -0.04 1.79 1.43 1s1hB1 LYS 87 HG2 -0.13 0.11 0.03 -0.04 1.46 1.42 1s1hB1 LYS 87 HG3 -0.17 -0.08 -0.02 -0.04 1.46 1.15 1s1hB1 LYS 87 HD2 -0.07 -0.02 -0.04 -0.04 1.69 1.51 1s1hB1 LYS 87 HD3 -0.07 0.03 -0.04 -0.04 1.68 1.57 1s1hB1 LYS 87 HE2 -0.05 -0.04 -0.08 -0.04 2.99 2.78 1s1hB1 LYS 87 HE3 -0.04 0.02 -0.05 -0.04 2.99 2.88 1s1hB1 PHE 88 H -0.35 0.51 -0.01 -0.55 8.34 7.93 1s1hB1 PHE 88 HA 0.06 -0.01 0.14 -0.75 4.62 4.06 1s1hB1 PHE 88 HB2 -0.11 0.05 -0.16 -0.04 3.15 2.89 1s1hB1 PHE 88 HB3 0.04 0.05 -0.16 -0.04 3.06 2.95 1s1hB1 PHE 88 HD2 0.01 0.07 -0.22 -0.04 7.28 7.10 1s1hB1 PHE 88 HE2 0.39 -0.07 -0.04 -0.04 7.38 7.62 1s1hB1 PHE 88 HZ 0.32 -0.08 0.02 -0.04 7.32 7.54 1s1hB1 ALA 89 H 0.04 0.21 -0.63 -0.55 8.40 7.47 1s1hB1 ALA 89 HA 0.04 -0.04 0.35 -0.75 4.34 3.94 1s1hB1 ALA 89 HB3 -0.04 0.01 -0.01 -0.04 1.41 1.33 1s1hB1 ALA 90 H 0.01 0.65 -0.01 -0.55 8.40 8.51 1s1hB1 ALA 90 HA 0.01 0.12 0.49 -0.75 4.34 4.22 1s1hB1 ALA 90 HB3 -0.00 -0.05 0.09 -0.04 1.41 1.40 1s1hB1 HIS 91 H 0.15 0.39 -0.29 -0.55 8.41 8.12 1s1hB1 HIS 91 HA 0.02 -0.09 0.27 -0.75 4.63 4.07 1s1hB1 HIS 91 HB2 0.04 -0.08 0.03 -0.04 3.26 3.22 1s1hB1 HIS 91 HB3 0.12 0.29 0.05 -0.04 3.20 3.61 1s1hB1 HIS 91 HD2 0.04 -0.13 0.01 -0.04 6.97 6.84 1s1hB1 HIS 91 HE1 0.09 -0.03 -0.09 -0.04 7.75 7.68 1s1hB1 THR 92 H 0.12 0.36 -0.63 -0.55 8.28 7.59 1s1hB1 THR 92 HA 0.06 0.15 0.89 -0.75 4.39 4.74 1s1hB1 THR 92 HB 0.08 -0.09 0.17 -0.04 4.32 4.44 1s1hB1 THR 92 HG23 0.21 0.00 -0.08 -0.04 1.22 1.31 1s1hB1 GLY 93 H 0.05 0.12 0.14 -0.55 8.43 8.20 1s1hB1 GLY 93 HA2 0.04 0.06 0.37 -0.51 4.01 3.96 1s1hB1 GLY 93 HA3 0.05 -0.02 0.31 -0.51 4.01 3.84 1s1hB1 ALA 94 H 0.06 -0.11 -0.58 -0.55 8.40 7.22 1s1hB1 ALA 94 HA 0.05 -0.08 0.29 -0.75 4.34 3.85 1s1hB1 ALA 94 HB3 0.04 0.05 0.11 -0.04 1.41 1.56 1s1hB1 THR 95 H -0.05 0.06 0.21 -0.55 8.28 7.96 1s1hB1 THR 95 HA -0.08 0.25 0.87 -0.75 4.39 4.68 1s1hB1 THR 95 HB -0.26 0.05 0.11 -0.04 4.32 4.18 1s1hB1 THR 95 HG23 -0.29 0.01 0.01 -0.04 1.22 0.91 1s1hB1 PRO 96 HA -0.05 0.33 0.96 -0.51 4.44 5.17 1s1hB1 PRO 96 HB2 -0.07 -0.13 -0.17 -0.04 2.28 1.86 1s1hB1 PRO 96 HB3 -0.08 0.05 -0.02 -0.04 2.02 1.93 1s1hB1 PRO 96 HG2 -0.06 -0.10 -0.04 -0.04 2.03 1.79 1s1hB1 PRO 96 HG3 -0.05 0.12 -0.01 -0.04 2.03 2.04 1s1hB1 PRO 96 HD2 -0.06 0.10 0.22 -0.04 3.68 3.89 1s1hB1 PRO 96 HD3 -0.04 0.41 -0.22 -0.04 3.65 3.75 1s1hB1 ILE 97 H -0.00 0.49 0.14 -0.55 8.25 8.33 1s1hB1 ILE 97 HA -0.02 0.19 0.78 -0.75 4.18 4.37 1s1hB1 ILE 97 HB 0.16 -0.09 0.12 -0.04 1.89 2.04 1s1hB1 ILE 97 HG12 0.06 0.07 -0.35 -0.04 1.49 1.23 1s1hB1 ILE 97 HG13 0.23 -0.07 -0.11 -0.04 1.21 1.22 1s1hB1 ILE 97 HG23 0.11 -0.02 -0.33 -0.04 0.93 0.65 1s1hB1 ILE 97 HD13 -0.11 0.07 -0.03 -0.04 0.88 0.77 1s1hB1 ALA 98 H -0.02 0.19 -0.10 -0.55 8.40 7.93 1s1hB1 ALA 98 HA -0.01 0.25 0.80 -0.75 4.34 4.62 1s1hB1 ALA 98 HB3 -0.02 0.00 0.00 -0.04 1.41 1.35 1s1hB1 GLY 99 H -0.01 0.05 -0.01 -0.55 8.43 7.93 1s1hB1 GLY 99 HA2 0.01 0.13 0.41 -0.51 4.01 4.04 1s1hB1 GLY 99 HA3 -0.00 0.01 0.35 -0.51 4.01 3.85 1s1hB1 ARG 100 H 0.01 0.21 -0.01 -0.55 8.46 8.11 1s1hB1 ARG 100 HA 0.06 0.17 0.89 -0.75 4.34 4.71 1s1hB1 ARG 100 HB2 0.00 -0.02 -0.05 -0.04 1.90 1.80 1s1hB1 ARG 100 HB3 0.03 0.04 -0.16 -0.04 1.80 1.67 1s1hB1 ARG 100 HG2 0.01 -0.01 -0.10 -0.04 1.67 1.54 1s1hB1 ARG 100 HG3 0.03 0.13 -0.10 -0.04 1.67 1.69 1s1hB1 ARG 100 HD2 0.01 -0.40 -0.60 -0.04 3.22 2.18 1s1hB1 ARG 100 HD3 0.00 0.02 -0.13 -0.04 3.22 3.06 1s1hB1 PHE 101 H 0.20 0.14 0.02 -0.55 8.34 8.15 1s1hB1 PHE 101 HA 0.00 0.07 0.34 -0.75 4.62 4.28 1s1hB1 PHE 101 HB2 0.04 -0.02 0.02 -0.04 3.15 3.14 1s1hB1 PHE 101 HB3 0.03 -0.05 0.11 -0.04 3.06 3.11 1s1hB1 PHE 101 HD2 0.06 -0.03 -0.17 -0.04 7.28 7.10 1s1hB1 PHE 101 HE2 0.28 -0.02 -0.10 -0.04 7.38 7.50 1s1hB1 PHE 101 HZ 0.60 -0.12 0.00 -0.04 7.32 7.77 1s1hB1 THR 102 H -0.36 0.17 0.23 -0.55 8.28 7.78 1s1hB1 THR 102 HA -0.11 0.07 0.29 -0.75 4.39 3.88 1s1hB1 THR 102 HB -0.16 0.10 -0.00 -0.04 4.32 4.21 1s1hB1 THR 102 HG23 -0.13 0.02 0.06 -0.04 1.22 1.12 1s1hB1 PRO 103 HA 0.10 -0.02 0.52 -0.51 4.44 4.53 1s1hB1 PRO 103 HB2 0.02 0.04 -0.02 -0.04 2.28 2.28 1s1hB1 PRO 103 HB3 0.07 0.01 0.09 -0.04 2.02 2.14 1s1hB1 PRO 103 HG2 -0.02 0.04 0.10 -0.04 2.03 2.12 1s1hB1 PRO 103 HG3 0.02 0.04 0.07 -0.04 2.03 2.11 1s1hB1 PRO 103 HD2 -0.05 0.08 0.21 -0.04 3.68 3.89 1s1hB1 PRO 103 HD3 0.02 0.27 0.15 -0.04 3.65 4.05 1s1hB1 GLY 104 H 0.14 0.10 0.17 -0.55 8.43 8.30 1s1hB1 GLY 104 HA2 0.09 -0.09 0.30 -0.51 4.01 3.80 1s1hB1 GLY 104 HA3 0.00 0.22 0.46 -0.51 4.01 4.18 1s1hB1 SER 105 H -0.21 0.23 -0.17 -0.55 8.46 7.76 1s1hB1 SER 105 HA -0.30 0.18 0.20 -0.75 4.49 3.81 1s1hB1 SER 105 HB2 -0.49 0.10 -0.07 -0.04 3.95 3.46 1s1hB1 SER 105 HB3 -0.72 0.06 0.01 -0.04 3.93 3.23 1s1hB1 PHE 106 H 0.53 -0.05 -0.15 -0.55 8.34 8.12 1s1hB1 PHE 106 HA 0.50 0.23 0.54 -0.75 4.62 5.13 1s1hB1 PHE 106 HB2 0.23 -0.18 -0.01 -0.04 3.15 3.15 1s1hB1 PHE 106 HB3 0.21 0.13 -0.16 -0.04 3.06 3.20 1s1hB1 PHE 106 HD2 0.39 -0.04 -0.04 -0.04 7.28 7.55 1s1hB1 PHE 106 HE2 0.31 0.00 -0.10 -0.04 7.38 7.55 1s1hB1 PHE 106 HZ 0.15 0.00 -0.10 -0.04 7.32 7.33 1s1hB1 THR 107 H 0.30 -0.13 -0.17 -0.55 8.28 7.73 1s1hB1 THR 107 HA 0.20 0.14 0.18 -0.75 4.39 4.16 1s1hB1 THR 107 HB 0.10 -0.04 0.10 -0.04 4.32 4.44 1s1hB1 THR 107 HG23 0.05 -0.05 0.01 -0.04 1.22 1.19 1s1hB1 ASN 108 H 0.06 0.24 -0.14 -0.55 8.53 8.15 1s1hB1 ASN 108 HA 0.07 0.22 1.13 -0.75 4.76 5.42 1s1hB1 ASN 108 HB2 0.01 -0.09 0.10 -0.04 2.88 2.86 1s1hB1 ASN 108 HB3 0.01 -0.04 0.02 -0.04 2.79 2.75 1s1hB1 ASN 108 HD21 -0.05 0.04 0.01 -0.04 7.03 6.98 1s1hB1 ASN 108 HD22 -0.03 -0.13 0.08 -0.04 7.74 7.61 1s1hB1 TYR 109 H 0.21 0.33 -0.38 -0.55 8.29 7.91 1s1hB1 TYR 109 HA -0.03 0.44 0.24 -0.75 4.56 4.46 1s1hB1 TYR 109 HB2 0.06 0.22 0.09 -0.04 3.06 3.39 1s1hB1 TYR 109 HB3 0.03 -0.12 -0.05 -0.04 2.98 2.80 1s1hB1 TYR 109 HD2 -0.02 -0.07 -0.02 -0.04 7.15 7.00 1s1hB1 TYR 109 HE2 -0.10 -0.25 -0.33 -0.04 6.85 6.12 1s1hB1 ILE 110 H 0.12 0.03 -0.24 -0.55 8.25 7.62 1s1hB1 ILE 110 HA 0.10 0.06 0.13 -0.75 4.18 3.72 1s1hB1 ILE 110 HB 0.07 -0.00 0.05 -0.04 1.89 1.97 1s1hB1 ILE 110 HG12 0.05 0.01 0.02 -0.04 1.49 1.52 1s1hB1 ILE 110 HG13 0.03 -0.03 -0.03 -0.04 1.21 1.14 1s1hB1 ILE 110 HG23 0.03 -0.00 -0.11 -0.04 0.93 0.81 1s1hB1 ILE 110 HD13 0.02 0.00 -0.16 -0.04 0.88 0.70 1s1hB1 THR 111 H -0.00 0.11 -0.44 -0.55 8.28 7.40 1s1hB1 THR 111 HA -0.02 -0.03 0.31 -0.75 4.39 3.90 1s1hB1 THR 111 HB -0.06 0.17 0.08 -0.04 4.32 4.47 1s1hB1 THR 111 HG23 -0.05 -0.03 -0.10 -0.04 1.22 1.01 1s1hB1 ARG 112 H -0.15 0.33 -0.17 -0.55 8.46 7.91 1s1hB1 ARG 112 HA -0.11 0.07 0.90 -0.75 4.34 4.44 1s1hB1 ARG 112 HB2 -0.19 -0.11 -0.00 -0.04 1.90 1.56 1s1hB1 ARG 112 HB3 -0.35 0.04 0.16 -0.04 1.80 1.62 1s1hB1 ARG 112 HG2 -0.22 -0.12 -0.02 -0.04 1.67 1.26 1s1hB1 ARG 112 HG3 -0.21 0.15 -0.18 -0.04 1.67 1.39 1s1hB1 ARG 112 HD2 -0.10 -0.02 -0.01 -0.04 3.22 3.05 1s1hB1 ARG 112 HD3 -0.10 0.08 0.08 -0.04 3.22 3.24 1s1hB1 SER 113 H -0.04 0.08 0.03 -0.55 8.46 7.99 1s1hB1 SER 113 HA 0.08 0.20 0.07 -0.75 4.49 4.08 1s1hB1 SER 113 HB2 0.07 -0.07 0.06 -0.04 3.95 3.97 1s1hB1 SER 113 HB3 0.03 0.10 0.09 -0.04 3.93 4.11 1s1hB1 PHE 114 H 0.34 0.54 0.28 -0.55 8.34 8.94 1s1hB1 PHE 114 HA 0.09 -0.01 0.28 -0.75 4.62 4.23 1s1hB1 PHE 114 HB2 0.03 0.19 0.12 -0.04 3.15 3.46 1s1hB1 PHE 114 HB3 0.51 0.05 -0.17 -0.04 3.06 3.40 1s1hB1 PHE 114 HD2 0.09 0.30 0.08 -0.04 7.28 7.71 1s1hB1 PHE 114 HE2 0.03 -0.00 0.01 -0.04 7.38 7.37 1s1hB1 PHE 114 HZ 0.03 0.03 0.00 -0.04 7.32 7.34 1s1hB1 LYS 115 H -1.11 0.15 0.11 -0.55 8.42 7.01 1s1hB1 LYS 115 HA -0.15 0.15 0.98 -0.75 4.32 4.55 1s1hB1 LYS 115 HB2 -0.14 0.07 0.04 -0.04 1.87 1.80 1s1hB1 LYS 115 HB3 -0.23 -0.04 0.04 -0.04 1.79 1.52 1s1hB1 LYS 115 HG2 -0.68 -0.07 0.06 -0.04 1.46 0.73 1s1hB1 LYS 115 HG3 -0.06 0.03 -0.16 -0.04 1.46 1.22 1s1hB1 LYS 115 HD2 -0.06 0.06 -0.05 -0.04 1.69 1.60 1s1hB1 LYS 115 HD3 -0.15 -0.03 -0.01 -0.04 1.68 1.45 1s1hB1 LYS 115 HE2 -0.12 -0.02 -0.01 -0.04 2.99 2.80 1s1hB1 LYS 115 HE3 0.05 -0.07 -0.03 -0.04 2.99 2.90 1s1hB1 GLU 116 H -0.34 0.07 0.10 -0.55 8.60 7.88 1s1hB1 GLU 116 HA -0.90 0.05 0.30 -0.75 4.29 2.99 1s1hB1 GLU 116 HB2 -0.08 0.07 0.04 -0.04 2.09 2.07 1s1hB1 GLU 116 HB3 -0.34 -0.05 0.11 -0.04 1.99 1.67 1s1hB1 GLU 116 HG2 -0.11 -0.11 0.08 -0.04 2.34 2.15 1s1hB1 GLU 116 HG3 -0.05 0.07 -0.16 -0.04 2.34 2.15 1s1hB1 PRO 117 HA 0.14 0.02 0.36 -0.51 4.44 4.45 1s1hB1 PRO 117 HB2 0.19 0.14 0.11 -0.04 2.28 2.68 1s1hB1 PRO 117 HB3 0.16 -0.03 0.08 -0.04 2.02 2.18 1s1hB1 PRO 117 HG2 0.53 0.04 -0.07 -0.04 2.03 2.49 1s1hB1 PRO 117 HG3 0.35 -0.04 0.01 -0.04 2.03 2.31 1s1hB1 PRO 117 HD2 0.10 0.06 0.15 -0.04 3.68 3.95 1s1hB1 PRO 117 HD3 0.01 0.17 0.17 -0.04 3.65 3.97 1s1hB1 ARG 118 H 0.09 0.22 0.24 -0.55 8.46 8.46 1s1hB1 ARG 118 HA 0.04 0.13 0.71 -0.75 4.34 4.47 1s1hB1 ARG 118 HB2 0.05 0.18 0.13 -0.04 1.90 2.21 1s1hB1 ARG 118 HB3 0.03 -0.02 0.09 -0.04 1.80 1.86 1s1hB1 ARG 118 HG2 0.04 -0.25 0.19 -0.04 1.67 1.61 1s1hB1 ARG 118 HG3 0.03 0.01 0.09 -0.04 1.67 1.75 1s1hB1 ARG 118 HD2 0.03 0.08 -0.17 -0.04 3.22 3.12 1s1hB1 ARG 118 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 1s1hB1 LEU 119 H 0.10 0.18 0.12 -0.55 8.37 8.22 1s1hB1 LEU 119 HA 0.05 0.30 0.62 -0.75 4.35 4.57 1s1hB1 LEU 119 HB2 0.04 0.09 -0.25 -0.04 1.64 1.47 1s1hB1 LEU 119 HB3 0.05 -0.06 -0.13 -0.04 1.64 1.46 1s1hB1 LEU 119 HG 0.04 -0.08 -0.07 -0.04 1.64 1.49 1s1hB1 LEU 119 HD13 0.01 0.10 -0.32 -0.04 0.93 0.68 1s1hB1 LEU 119 HD23 0.03 -0.01 -0.22 -0.04 0.89 0.65 1s1hB1 VAL 120 H 0.04 0.38 0.19 -0.55 8.24 8.29 1s1hB1 VAL 120 HA 0.12 0.26 0.92 -0.75 4.13 4.68 1s1hB1 VAL 120 HB 0.05 0.04 -0.10 -0.04 2.12 2.07 1s1hB1 VAL 120 HG13 -0.05 0.05 0.09 -0.04 0.97 1.02 1s1hB1 VAL 120 HG23 0.09 -0.01 -0.18 -0.04 0.95 0.81 1s1hB1 ILE 121 H 0.07 0.58 0.04 -0.55 8.25 8.39 1s1hB1 ILE 121 HA 0.07 0.22 0.90 -0.75 4.18 4.62 1s1hB1 ILE 121 HB 0.07 0.04 -0.14 -0.04 1.89 1.82 1s1hB1 ILE 121 HG12 0.14 0.02 -0.19 -0.04 1.49 1.42 1s1hB1 ILE 121 HG13 0.20 0.02 -0.17 -0.04 1.21 1.21 1s1hB1 ILE 121 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.80 1s1hB1 ILE 121 HD13 0.44 -0.01 -0.50 -0.04 0.88 0.77 1s1hB1 VAL 122 H 0.06 0.83 0.22 -0.55 8.24 8.80 1s1hB1 VAL 122 HA 0.09 0.17 0.88 -0.75 4.13 4.51 1s1hB1 VAL 122 HB -0.01 0.03 -0.08 -0.04 2.12 2.03 1s1hB1 VAL 122 HG13 0.01 0.08 -0.17 -0.04 0.97 0.85 1s1hB1 VAL 122 HG23 -0.01 -0.05 -0.17 -0.04 0.95 0.68 1s1hB1 THR 123 H 0.23 0.48 0.26 -0.55 8.28 8.70 1s1hB1 THR 123 HA 0.24 0.11 0.89 -0.75 4.39 4.88 1s1hB1 THR 123 HB 1.27 0.07 0.16 -0.04 4.32 5.77 1s1hB1 THR 123 HG23 0.26 -0.13 0.30 -0.04 1.22 1.62 1s1hB1 ASP 124 H 0.11 0.04 0.11 -0.55 8.40 8.11 1s1hB1 ASP 124 HA 0.01 0.31 0.50 -0.75 4.63 4.69 1s1hB1 ASP 124 HB2 0.05 0.10 0.12 -0.04 2.71 2.94 1s1hB1 ASP 124 HB3 0.04 -0.12 0.26 -0.04 2.70 2.84 1s1hB1 PRO 125 HA -0.05 0.08 0.15 -0.51 4.44 4.12 1s1hB1 PRO 125 HB2 -0.05 0.06 -0.19 -0.04 2.28 2.07 1s1hB1 PRO 125 HB3 -0.03 0.13 -0.10 -0.04 2.02 1.98 1s1hB1 PRO 125 HG2 -0.03 -0.08 -0.05 -0.04 2.03 1.84 1s1hB1 PRO 125 HG3 -0.03 0.13 -0.10 -0.04 2.03 1.99 1s1hB1 PRO 125 HD2 -0.02 -0.10 0.22 -0.04 3.68 3.74 1s1hB1 PRO 125 HD3 -0.01 0.70 0.27 -0.04 3.65 4.57 1s1hB1 ARG 126 H -0.03 0.09 -0.27 -0.55 8.46 7.69 1s1hB1 ARG 126 HA -0.07 0.15 0.37 -0.75 4.34 4.04 1s1hB1 ARG 126 HB2 -0.03 0.02 -0.04 -0.04 1.90 1.81 1s1hB1 ARG 126 HB3 -0.02 -0.10 -0.01 -0.04 1.80 1.62 1s1hB1 ARG 126 HG2 -0.03 0.01 -0.21 -0.04 1.67 1.39 1s1hB1 ARG 126 HG3 -0.04 0.04 0.02 -0.04 1.67 1.65 1s1hB1 ARG 126 HD2 -0.01 0.20 -0.05 -0.04 3.22 3.32 1s1hB1 ARG 126 HD3 -0.01 -0.08 -0.06 -0.04 3.22 3.03 1s1hB1 SER 127 H -0.01 0.03 -0.22 -0.55 8.46 7.71 1s1hB1 SER 127 HA -0.01 0.12 0.40 -0.75 4.49 4.25 1s1hB1 SER 127 HB2 0.02 -0.03 0.11 -0.04 3.95 4.01 1s1hB1 SER 127 HB3 0.03 0.01 0.15 -0.04 3.93 4.08 1s1hB1 ASP 128 H -0.03 0.71 -0.09 -0.55 8.40 8.44 1s1hB1 ASP 128 HA -0.07 0.03 0.43 -0.75 4.63 4.26 1s1hB1 ASP 128 HB2 -0.04 0.07 -0.18 -0.04 2.71 2.52 1s1hB1 ASP 128 HB3 -0.11 -0.05 0.07 -0.04 2.70 2.58 1s1hB1 ALA 129 H -0.09 0.35 -0.84 -0.55 8.40 7.28 1s1hB1 ALA 129 HA -0.17 0.07 0.29 -0.75 4.34 3.78 1s1hB1 ALA 129 HB3 -0.15 0.01 0.09 -0.04 1.41 1.32 1s1hB1 GLN 130 H -0.10 0.19 -0.24 -0.55 8.47 7.77 1s1hB1 GLN 130 HA -0.07 0.08 0.33 -0.75 4.36 3.94 1s1hB1 GLN 130 HB2 0.00 0.04 0.09 -0.04 2.15 2.24 1s1hB1 GLN 130 HB3 -0.03 -0.00 0.02 -0.04 2.02 1.96 1s1hB1 GLN 130 HG2 0.16 -0.06 -0.20 -0.04 2.40 2.26 1s1hB1 GLN 130 HG3 0.06 0.01 0.04 -0.04 2.39 2.46 1s1hB1 GLN 130 HE21 0.09 0.05 0.01 -0.04 6.97 7.08 1s1hB1 GLN 130 HE22 0.07 -0.00 0.01 -0.04 7.69 7.73 1s1hB1 ALA 131 H -0.39 0.23 -0.24 -0.55 8.40 7.45 1s1hB1 ALA 131 HA -0.76 -0.00 0.37 -0.75 4.34 3.19 1s1hB1 ALA 131 HB3 -0.71 0.04 0.03 -0.04 1.41 0.72 1s1hB1 ILE 132 H -0.23 0.36 -0.16 -0.55 8.25 7.68 1s1hB1 ILE 132 HA -0.18 0.06 0.22 -0.75 4.18 3.53 1s1hB1 ILE 132 HB -0.17 0.08 0.08 -0.04 1.89 1.84 1s1hB1 ILE 132 HG12 -0.14 0.11 -0.10 -0.04 1.49 1.31 1s1hB1 ILE 132 HG13 -0.10 -0.05 -0.12 -0.04 1.21 0.90 1s1hB1 ILE 132 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.65 1s1hB1 ILE 132 HD13 -0.08 -0.00 -0.13 -0.04 0.88 0.62 1s1hB1 LYS 133 H -0.15 0.56 -0.20 -0.55 8.42 8.08 1s1hB1 LYS 133 HA -0.05 0.03 0.31 -0.75 4.32 3.86 1s1hB1 LYS 133 HB2 -0.06 0.10 0.14 -0.04 1.87 2.02 1s1hB1 LYS 133 HB3 -0.02 -0.04 0.00 -0.04 1.79 1.69 1s1hB1 LYS 133 HG2 -0.17 0.18 0.05 -0.04 1.46 1.48 1s1hB1 LYS 133 HG3 -0.10 -0.05 -0.01 -0.04 1.46 1.26 1s1hB1 LYS 133 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.62 1s1hB1 LYS 133 HD3 -0.11 0.00 -0.02 -0.04 1.68 1.50 1s1hB1 LYS 133 HE2 -0.53 -0.01 -0.03 -0.04 2.99 2.38 1s1hB1 LYS 133 HE3 -0.46 -0.01 -0.03 -0.04 2.99 2.45 1s1hB1 GLU 134 H -0.08 0.42 -0.22 -0.55 8.60 8.17 1s1hB1 GLU 134 HA 0.07 0.00 0.32 -0.75 4.29 3.93 1s1hB1 GLU 134 HB2 -0.00 0.18 0.12 -0.04 2.09 2.34 1s1hB1 GLU 134 HB3 0.24 -0.10 0.02 -0.04 1.99 2.10 1s1hB1 GLU 134 HG2 0.13 0.29 0.12 -0.04 2.34 2.84 1s1hB1 GLU 134 HG3 0.37 -0.25 0.08 -0.04 2.34 2.51 1s1hB1 ALA 135 H -0.26 0.41 -0.32 -0.55 8.40 7.69 1s1hB1 ALA 135 HA -0.22 0.01 0.36 -0.75 4.34 3.74 1s1hB1 ALA 135 HB3 -0.24 0.11 0.03 -0.04 1.41 1.28 1s1hB1 SER 136 H -0.03 0.41 -0.12 -0.55 8.46 8.18 1s1hB1 SER 136 HA 0.00 0.05 0.21 -0.75 4.49 4.01 1s1hB1 SER 136 HB2 0.07 -0.00 0.11 -0.04 3.95 4.08 1s1hB1 SER 136 HB3 0.07 0.07 0.16 -0.04 3.93 4.18 1s1hB1 TYR 137 H 0.15 0.36 -0.21 -0.55 8.29 8.05 1s1hB1 TYR 137 HA 0.02 -0.00 0.31 -0.75 4.56 4.13 1s1hB1 TYR 137 HB2 0.03 -0.07 0.09 -0.04 3.06 3.06 1s1hB1 TYR 137 HB3 0.04 0.09 0.12 -0.04 2.98 3.18 1s1hB1 TYR 137 HD2 0.04 0.01 -0.12 -0.04 7.15 7.04 1s1hB1 TYR 137 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.81 1s1hB1 VAL 138 H 0.14 0.39 -0.20 -0.55 8.24 8.02 1s1hB1 VAL 138 HA -0.01 0.01 0.43 -0.75 4.13 3.80 1s1hB1 VAL 138 HB 0.23 -0.08 0.03 -0.04 2.12 2.26 1s1hB1 VAL 138 HG13 0.08 -0.02 0.04 -0.04 0.97 1.02 1s1hB1 VAL 138 HG23 0.10 -0.01 0.00 -0.04 0.95 1.00 1s1hB1 ASN 139 H -0.03 0.34 -0.46 -0.55 8.53 7.83 1s1hB1 ASN 139 HA -0.03 -0.01 0.25 -0.75 4.76 4.21 1s1hB1 ASN 139 HB2 -0.08 -0.02 -0.17 -0.04 2.88 2.57 1s1hB1 ASN 139 HB3 -0.04 0.16 0.31 -0.04 2.79 3.18 1s1hB1 ASN 139 HD21 -0.03 -0.08 0.04 -0.04 7.03 6.93 1s1hB1 ASN 139 HD22 -0.04 -0.01 0.05 -0.04 7.74 7.69 1s1hB1 ILE 140 H -0.01 0.41 -0.08 -0.55 8.25 8.01 1s1hB1 ILE 140 HA 0.02 0.27 0.78 -0.75 4.18 4.49 1s1hB1 ILE 140 HB -0.02 -0.19 -0.03 -0.04 1.89 1.61 1s1hB1 ILE 140 HG12 0.07 0.16 -0.13 -0.04 1.49 1.55 1s1hB1 ILE 140 HG13 0.06 -0.03 -0.35 -0.04 1.21 0.85 1s1hB1 ILE 140 HG23 0.08 0.09 -0.50 -0.04 0.93 0.55 1s1hB1 ILE 140 HD13 0.27 -0.04 -0.10 -0.04 0.88 0.96 1s1hB1 PRO 141 HA -0.01 0.01 0.29 -0.51 4.44 4.22 1s1hB1 PRO 141 HB2 0.01 -0.04 0.06 -0.04 2.28 2.27 1s1hB1 PRO 141 HB3 -0.00 -0.03 0.07 -0.04 2.02 2.02 1s1hB1 PRO 141 HG2 0.01 0.06 0.12 -0.04 2.03 2.19 1s1hB1 PRO 141 HG3 -0.00 0.01 0.05 -0.04 2.03 2.05 1s1hB1 PRO 141 HD2 0.02 0.51 0.36 -0.04 3.68 4.52 1s1hB1 PRO 141 HD3 0.00 0.38 0.24 -0.04 3.65 4.23 1s1hB1 VAL 142 H -0.01 0.13 0.22 -0.55 8.24 8.03 1s1hB1 VAL 142 HA -0.02 0.23 1.20 -0.75 4.13 4.78 1s1hB1 VAL 142 HB -0.01 -0.12 0.23 -0.04 2.12 2.18 1s1hB1 VAL 142 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.65 1s1hB1 VAL 142 HG23 -0.06 0.06 -0.10 -0.04 0.95 0.81 1s1hB1 ILE 143 H 0.01 0.83 0.41 -0.55 8.25 8.95 1s1hB1 ILE 143 HA -0.01 0.24 1.13 -0.75 4.18 4.79 1s1hB1 ILE 143 HB 0.00 -0.01 0.03 -0.04 1.89 1.87 1s1hB1 ILE 143 HG12 0.03 0.17 -0.06 -0.04 1.49 1.59 1s1hB1 ILE 143 HG13 0.05 -0.22 0.18 -0.04 1.21 1.18 1s1hB1 ILE 143 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1s1hB1 ILE 143 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.69 1s1hB1 ALA 144 H -0.03 0.58 0.35 -0.55 8.40 8.76 1s1hB1 ALA 144 HA 0.04 0.27 0.71 -0.75 4.34 4.61 1s1hB1 ALA 144 HB3 -0.01 0.01 -0.16 -0.04 1.41 1.21 1s1hB1 LEU 145 H 0.01 0.41 0.28 -0.55 8.37 8.52 1s1hB1 LEU 145 HA -0.12 0.20 0.89 -0.75 4.35 4.57 1s1hB1 LEU 145 HB2 -0.25 -0.04 0.07 -0.04 1.64 1.37 1s1hB1 LEU 145 HB3 -0.20 -0.08 0.25 -0.04 1.64 1.56 1s1hB1 LEU 145 HG -0.16 -0.02 -0.36 -0.04 1.64 1.06 1s1hB1 LEU 145 HD13 -0.16 0.16 -0.13 -0.04 0.93 0.76 1s1hB1 LEU 145 HD23 -0.39 -0.02 -0.14 -0.04 0.89 0.30 1s1hB1 THR 146 H -0.12 0.35 -0.01 -0.55 8.28 7.96 1s1hB1 THR 146 HA -0.06 0.17 1.15 -0.75 4.39 4.90 1s1hB1 THR 146 HB -0.11 0.02 -0.12 -0.04 4.32 4.07 1s1hB1 THR 146 HG23 -0.04 0.02 -0.13 -0.04 1.22 1.02 1s1hB1 ASP 147 H -0.04 -0.01 0.09 -0.55 8.40 7.89 1s1hB1 ASP 147 HA -0.05 0.30 0.97 -0.75 4.63 5.09 1s1hB1 ASP 147 HB2 -0.01 -0.11 0.08 -0.04 2.71 2.63 1s1hB1 ASP 147 HB3 -0.03 0.24 -0.13 -0.04 2.70 2.74 1s1hB1 LEU 148 H -0.00 0.15 0.03 -0.55 8.37 8.00 1s1hB1 LEU 148 HA -0.00 0.17 0.13 -0.75 4.35 3.90 1s1hB1 LEU 148 HB2 0.00 0.03 0.01 -0.04 1.64 1.64 1s1hB1 LEU 148 HB3 -0.00 -0.03 -0.16 -0.04 1.64 1.41 1s1hB1 LEU 148 HG -0.10 -0.20 -0.24 -0.04 1.64 1.07 1s1hB1 LEU 148 HD13 -0.14 0.02 -0.02 -0.04 0.93 0.74 1s1hB1 LEU 148 HD23 -0.28 0.01 0.02 -0.04 0.89 0.60 1s1hB1 ASP 149 H -0.01 -0.03 -0.39 -0.55 8.40 7.42 1s1hB1 ASP 149 HA 0.00 0.09 0.17 -0.75 4.63 4.14 1s1hB1 ASP 149 HB2 -0.01 -0.07 -0.15 -0.04 2.71 2.44 1s1hB1 ASP 149 HB3 -0.00 0.04 -0.03 -0.04 2.70 2.67 1s1hB1 SER 150 H -0.01 0.40 -0.30 -0.55 8.46 8.00 1s1hB1 SER 150 HA -0.00 0.30 0.92 -0.75 4.49 4.95 1s1hB1 SER 150 HB2 -0.02 0.06 -0.12 -0.04 3.95 3.84 1s1hB1 SER 150 HB3 -0.01 0.12 -0.02 -0.04 3.93 3.98 1s1hB1 PRO 151 HA 0.04 0.06 0.75 -0.51 4.44 4.78 1s1hB1 PRO 151 HB2 0.50 -0.01 0.07 -0.04 2.28 2.80 1s1hB1 PRO 151 HB3 0.04 0.03 0.05 -0.04 2.02 2.10 1s1hB1 PRO 151 HG2 0.04 0.08 0.04 -0.04 2.03 2.15 1s1hB1 PRO 151 HG3 -0.03 0.06 -0.00 -0.04 2.03 2.02 1s1hB1 PRO 151 HD2 -0.01 0.08 0.15 -0.04 3.68 3.85 1s1hB1 PRO 151 HD3 0.00 0.28 0.09 -0.04 3.65 3.98 1s1hB1 SER 152 H 0.07 0.18 0.04 -0.55 8.46 8.20 1s1hB1 SER 152 HA -0.01 0.09 0.15 -0.75 4.49 3.96 1s1hB1 SER 152 HB2 0.06 0.08 -0.01 -0.04 3.95 4.04 1s1hB1 SER 152 HB3 0.08 -0.00 -0.01 -0.04 3.93 3.96 1s1hB1 GLU 153 H -0.02 -0.05 -0.28 -0.55 8.60 7.70 1s1hB1 GLU 153 HA -0.07 0.13 0.17 -0.75 4.29 3.75 1s1hB1 GLU 153 HB2 -0.14 -0.04 0.04 -0.04 2.09 1.91 1s1hB1 GLU 153 HB3 -0.46 -0.07 -0.04 -0.04 1.99 1.37 1s1hB1 GLU 153 HG2 -0.37 0.09 -0.26 -0.04 2.34 1.76 1s1hB1 GLU 153 HG3 -0.17 0.02 -0.02 -0.04 2.34 2.14 1s1hB1 PHE 154 H 0.04 0.05 -0.42 -0.55 8.34 7.46 1s1hB1 PHE 154 HA -0.03 0.08 0.28 -0.75 4.62 4.20 1s1hB1 PHE 154 HB2 -0.05 0.05 -0.05 -0.04 3.15 3.05 1s1hB1 PHE 154 HB3 -0.05 -0.01 -0.10 -0.04 3.06 2.86 1s1hB1 PHE 154 HD2 -0.06 0.03 -0.04 -0.04 7.28 7.17 1s1hB1 PHE 154 HE2 -0.07 -0.01 -0.04 -0.04 7.38 7.23 1s1hB1 PHE 154 HZ -0.05 -0.00 -0.04 -0.04 7.32 7.19 1s1hB1 VAL 155 H 0.06 0.20 -0.39 -0.55 8.24 7.55 1s1hB1 VAL 155 HA 0.03 0.04 0.45 -0.75 4.13 3.90 1s1hB1 VAL 155 HB -0.03 0.02 -0.08 -0.04 2.12 2.00 1s1hB1 VAL 155 HG13 -0.03 -0.05 -0.43 -0.04 0.97 0.42 1s1hB1 VAL 155 HG23 0.01 -0.02 -0.18 -0.04 0.95 0.72 1s1hB1 ASP 156 H -0.00 0.18 0.28 -0.55 8.40 8.32 1s1hB1 ASP 156 HA -0.01 0.08 0.44 -0.75 4.63 4.38 1s1hB1 ASP 156 HB2 -0.01 0.04 0.26 -0.04 2.71 2.97 1s1hB1 ASP 156 HB3 -0.01 0.01 0.04 -0.04 2.70 2.69 1s1hB1 VAL 157 H -0.02 0.60 0.23 -0.55 8.24 8.49 1s1hB1 VAL 157 HA -0.03 0.21 0.94 -0.75 4.13 4.49 1s1hB1 VAL 157 HB -0.02 -0.10 0.14 -0.04 2.12 2.10 1s1hB1 VAL 157 HG13 -0.04 -0.00 -0.15 -0.04 0.97 0.74 1s1hB1 VAL 157 HG23 -0.02 0.01 -0.19 -0.04 0.95 0.72 1s1hB1 ALA 158 H -0.06 0.23 0.06 -0.55 8.40 8.09 1s1hB1 ALA 158 HA -0.09 0.18 0.86 -0.75 4.34 4.54 1s1hB1 ALA 158 HB3 -0.19 0.01 -0.04 -0.04 1.41 1.14 1s1hB1 ILE 159 H -0.11 0.83 0.37 -0.55 8.25 8.78 1s1hB1 ILE 159 HA -0.12 0.20 0.84 -0.75 4.18 4.35 1s1hB1 ILE 159 HB -0.13 -0.08 0.22 -0.04 1.89 1.87 1s1hB1 ILE 159 HG12 -0.10 0.04 -0.15 -0.04 1.49 1.23 1s1hB1 ILE 159 HG13 -0.08 0.00 -0.32 -0.04 1.21 0.77 1s1hB1 ILE 159 HG23 -0.17 -0.01 -0.17 -0.04 0.93 0.54 1s1hB1 ILE 159 HD13 -0.08 -0.02 -0.20 -0.04 0.88 0.54 1s1hB1 PRO 160 HA -0.16 0.53 0.62 -0.51 4.44 4.91 1s1hB1 PRO 160 HB2 -0.03 -0.04 -0.04 -0.04 2.28 2.13 1s1hB1 PRO 160 HB3 -0.47 0.01 0.02 -0.04 2.02 1.54 1s1hB1 PRO 160 HG2 0.02 -0.06 0.01 -0.04 2.03 1.96 1s1hB1 PRO 160 HG3 -0.27 0.04 -0.05 -0.04 2.03 1.71 1s1hB1 PRO 160 HD2 -0.11 0.20 0.15 -0.04 3.68 3.87 1s1hB1 PRO 160 HD3 -0.29 0.10 -0.46 -0.04 3.65 2.96 1s1hB1 CYS 161 H -0.08 0.44 0.10 -0.55 8.50 8.41 1s1hB1 CYS 161 HA -0.00 0.05 0.30 -0.75 4.58 4.17 1s1hB1 CYS 161 HB2 -0.13 0.05 -0.40 -0.04 2.97 2.45 1s1hB1 CYS 161 HB3 0.10 -0.06 -0.07 -0.04 2.97 2.90 1s1hB1 ASN 162 H 0.07 0.22 0.01 -0.55 8.53 8.29 1s1hB1 ASN 162 HA -0.02 -0.16 0.25 -0.75 4.76 4.07 1s1hB1 ASN 162 HB2 -0.00 0.47 0.17 -0.04 2.88 3.48 1s1hB1 ASN 162 HB3 -0.04 -0.06 0.16 -0.04 2.79 2.81 1s1hB1 ASN 162 HD21 -0.09 -0.20 -0.06 -0.04 7.03 6.65 1s1hB1 ASN 162 HD22 -0.06 0.16 0.05 -0.04 7.74 7.84 1s1hB1 ASN 163 H -0.06 -0.03 0.20 -0.55 8.53 8.09 1s1hB1 ASN 163 HA -0.11 0.23 0.41 -0.75 4.76 4.53 1s1hB1 ASN 163 HB2 -0.04 -0.03 0.05 -0.04 2.88 2.83 1s1hB1 ASN 163 HB3 -0.05 -0.06 0.12 -0.04 2.79 2.76 1s1hB1 ASN 163 HD21 -0.03 0.02 -0.06 -0.04 7.03 6.92 1s1hB1 ASN 163 HD22 -0.01 -0.06 -0.04 -0.04 7.74 7.59 1s1hB1 ARG 164 H -0.11 0.02 -0.15 -0.55 8.46 7.68 1s1hB1 ARG 164 HA -0.17 0.09 0.76 -0.75 4.34 4.26 1s1hB1 ARG 164 HB2 -0.22 -0.03 0.02 -0.04 1.90 1.63 1s1hB1 ARG 164 HB3 -0.22 0.04 0.04 -0.04 1.80 1.62 1s1hB1 ARG 164 HG2 -0.78 0.03 0.06 -0.04 1.67 0.94 1s1hB1 ARG 164 HG3 -1.28 -0.08 0.12 -0.04 1.67 0.39 1s1hB1 ARG 164 HD2 -0.31 -0.00 0.04 -0.04 3.22 2.90 1s1hB1 ARG 164 HD3 -0.28 0.05 0.02 -0.04 3.22 2.97 1s1hB1 GLY 165 H -0.51 0.04 0.05 -0.55 8.43 7.47 1s1hB1 GLY 165 HA2 -0.02 0.00 0.42 -0.51 4.01 3.90 1s1hB1 GLY 165 HA3 -0.07 0.22 0.44 -0.51 4.01 4.10 1s1hB1 LYS 166 H 0.20 0.19 0.16 -0.55 8.42 8.41 1s1hB1 LYS 166 HA 0.14 0.04 0.26 -0.75 4.32 4.01 1s1hB1 LYS 166 HB2 -0.01 -0.01 0.14 -0.04 1.87 1.95 1s1hB1 LYS 166 HB3 0.03 0.09 -0.01 -0.04 1.79 1.86 1s1hB1 LYS 166 HG2 0.18 0.24 0.13 -0.04 1.46 1.97 1s1hB1 LYS 166 HG3 0.30 -0.23 0.11 -0.04 1.46 1.60 1s1hB1 LYS 166 HD2 0.04 -0.03 0.09 -0.04 1.69 1.75 1s1hB1 LYS 166 HD3 0.02 0.05 0.03 -0.04 1.68 1.74 1s1hB1 LYS 166 HE2 0.02 0.07 0.11 -0.04 2.99 3.16 1s1hB1 LYS 166 HE3 -0.06 -0.17 0.12 -0.04 2.99 2.84 1s1hB1 HIS 167 H 0.12 0.02 -0.12 -0.55 8.41 7.89 1s1hB1 HIS 167 HA 0.03 0.21 0.21 -0.75 4.63 4.32 1s1hB1 HIS 167 HB2 -0.04 -0.02 0.01 -0.04 3.26 3.16 1s1hB1 HIS 167 HB3 -0.02 0.01 -0.03 -0.04 3.20 3.11 1s1hB1 HIS 167 HD2 -0.02 0.00 0.01 -0.04 6.97 6.92 1s1hB1 HIS 167 HE1 -0.03 -0.00 0.03 -0.04 7.75 7.70 1s1hB1 SER 168 H -0.01 0.13 -0.51 -0.55 8.46 7.52 1s1hB1 SER 168 HA -0.39 0.03 0.63 -0.75 4.49 4.01 1s1hB1 SER 168 HB2 -0.19 -0.05 0.01 -0.04 3.95 3.68 1s1hB1 SER 168 HB3 -0.11 0.30 0.10 -0.04 3.93 4.17 1s1hB1 ILE 169 H -0.11 0.50 -0.04 -0.55 8.25 8.05 1s1hB1 ILE 169 HA -0.69 0.05 0.12 -0.75 4.18 2.91 1s1hB1 ILE 169 HB -1.43 -0.06 -0.05 -0.04 1.89 0.31 1s1hB1 ILE 169 HG12 0.08 -0.00 0.04 -0.04 1.49 1.57 1s1hB1 ILE 169 HG13 0.26 0.09 -0.09 -0.04 1.21 1.43 1s1hB1 ILE 169 HG23 -0.27 0.03 -0.18 -0.04 0.93 0.48 1s1hB1 ILE 169 HD13 0.60 -0.02 -0.10 -0.04 0.88 1.32 1s1hB1 GLY 170 H 0.10 0.75 -0.23 -0.55 8.43 8.50 1s1hB1 GLY 170 HA2 0.61 -0.05 0.25 -0.51 4.01 4.30 1s1hB1 GLY 170 HA3 0.41 0.11 0.17 -0.51 4.01 4.19 1s1hB1 LEU 171 H 0.12 0.37 -0.44 -0.55 8.37 7.88 1s1hB1 LEU 171 HA 0.77 -0.01 0.30 -0.75 4.35 4.65 1s1hB1 LEU 171 HB2 0.20 0.14 0.19 -0.04 1.64 2.12 1s1hB1 LEU 171 HB3 0.15 0.07 0.21 -0.04 1.64 2.03 1s1hB1 LEU 171 HG 0.41 -0.04 0.03 -0.04 1.64 2.00 1s1hB1 LEU 171 HD13 0.32 -0.02 0.04 -0.04 0.93 1.23 1s1hB1 LEU 171 HD23 -0.06 -0.02 -0.19 -0.04 0.89 0.58 1s1hB1 ILE 172 H -0.08 0.45 -0.07 -0.55 8.25 8.00 1s1hB1 ILE 172 HA -0.20 0.03 0.08 -0.75 4.18 3.33 1s1hB1 ILE 172 HB -0.43 0.01 0.05 -0.04 1.89 1.48 1s1hB1 ILE 172 HG12 -0.23 0.02 -0.08 -0.04 1.49 1.16 1s1hB1 ILE 172 HG13 -0.12 -0.04 -0.02 -0.04 1.21 0.98 1s1hB1 ILE 172 HG23 -0.17 -0.00 -0.17 -0.04 0.93 0.54 1s1hB1 ILE 172 HD13 0.02 0.08 -0.08 -0.04 0.88 0.85 1s1hB1 TRP 173 H -0.37 0.51 -0.16 -0.55 7.97 7.40 1s1hB1 TRP 173 HA -0.29 0.01 0.10 -0.75 4.62 3.69 1s1hB1 TRP 173 HB2 -1.16 0.11 0.04 -0.04 3.23 2.18 1s1hB1 TRP 173 HB3 -0.98 -0.03 -0.13 -0.04 3.23 2.04 1s1hB1 TRP 173 HD1 -0.13 0.01 -0.15 -0.04 7.22 6.92 1s1hB1 TRP 173 HE1 -0.03 0.01 -0.24 -0.04 10.20 9.90 1s1hB1 TRP 173 HE3 -0.02 0.03 -0.29 -0.04 7.59 7.26 1s1hB1 TRP 173 HZ2 0.02 -0.11 0.02 -0.04 7.44 7.34 1s1hB1 TRP 173 HZ3 0.16 -0.06 -0.05 -0.04 7.13 7.14 1s1hB1 TRP 173 HH2 0.08 -0.16 -0.01 -0.04 7.19 7.06 1s1hB1 TYR 174 H -0.29 0.65 -0.21 -0.55 8.29 7.88 1s1hB1 TYR 174 HA 0.27 -0.02 0.15 -0.75 4.56 4.20 1s1hB1 TYR 174 HB2 0.31 -0.11 0.07 -0.04 3.06 3.29 1s1hB1 TYR 174 HB3 0.73 0.05 0.12 -0.04 2.98 3.84 1s1hB1 TYR 174 HD2 0.12 0.14 -0.21 -0.04 7.15 7.16 1s1hB1 TYR 174 HE2 0.08 -0.07 0.01 -0.04 6.85 6.82 1s1hB1 LEU 175 H -1.00 0.60 -0.14 -0.55 8.37 7.27 1s1hB1 LEU 175 HA -0.16 -0.03 0.33 -0.75 4.35 3.73 1s1hB1 LEU 175 HB2 -0.67 -0.03 0.10 -0.04 1.64 1.00 1s1hB1 LEU 175 HB3 -0.34 0.15 0.13 -0.04 1.64 1.53 1s1hB1 LEU 175 HG -0.09 -0.00 -0.21 -0.04 1.64 1.30 1s1hB1 LEU 175 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 1s1hB1 LEU 175 HD23 -0.08 -0.00 -0.10 -0.04 0.89 0.67 1s1hB1 LEU 176 H -0.15 0.66 -0.11 -0.55 8.37 8.22 1s1hB1 LEU 176 HA -0.03 -0.02 0.19 -0.75 4.35 3.74 1s1hB1 LEU 176 HB2 0.02 -0.04 -0.04 -0.04 1.64 1.53 1s1hB1 LEU 176 HB3 -0.03 -0.02 -0.02 -0.04 1.64 1.53 1s1hB1 LEU 176 HG 0.04 0.60 0.18 -0.04 1.64 2.41 1s1hB1 LEU 176 HD13 0.06 0.00 -0.46 -0.04 0.93 0.49 1s1hB1 LEU 176 HD23 0.26 -0.05 -0.19 -0.04 0.89 0.87 1s1hB1 ALA 177 H 0.02 0.54 -0.35 -0.55 8.40 8.06 1s1hB1 ALA 177 HA 0.09 0.04 0.55 -0.75 4.34 4.27 1s1hB1 ALA 177 HB3 0.13 0.03 0.06 -0.04 1.41 1.59 1s1hB1 ARG 178 H 0.06 0.52 0.04 -0.55 8.46 8.52 1s1hB1 ARG 178 HA 0.14 0.00 0.26 -0.75 4.34 3.99 1s1hB1 ARG 178 HB2 0.14 -0.03 0.10 -0.04 1.90 2.07 1s1hB1 ARG 178 HB3 0.08 0.10 0.18 -0.04 1.80 2.12 1s1hB1 ARG 178 HG2 0.11 -0.05 0.03 -0.04 1.67 1.72 1s1hB1 ARG 178 HG3 0.11 -0.03 -0.03 -0.04 1.67 1.68 1s1hB1 ARG 178 HD2 0.07 0.01 -0.07 -0.04 3.22 3.18 1s1hB1 ARG 178 HD3 0.06 -0.01 -0.35 -0.04 3.22 2.88 1s1hB1 GLU 179 H 0.03 0.62 -0.24 -0.55 8.60 8.47 1s1hB1 GLU 179 HA 0.04 -0.02 0.30 -0.75 4.29 3.85 1s1hB1 GLU 179 HB2 0.01 0.18 0.03 -0.04 2.09 2.28 1s1hB1 GLU 179 HB3 0.01 -0.01 -0.05 -0.04 1.99 1.89 1s1hB1 GLU 179 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.25 1s1hB1 GLU 179 HG3 -0.01 0.14 -0.02 -0.04 2.34 2.41 1s1hB1 VAL 180 H 0.06 0.35 -0.38 -0.55 8.24 7.72 1s1hB1 VAL 180 HA 0.04 0.09 0.36 -0.75 4.13 3.88 1s1hB1 VAL 180 HB 0.10 0.10 0.21 -0.04 2.12 2.48 1s1hB1 VAL 180 HG13 0.06 -0.02 -0.07 -0.04 0.97 0.90 1s1hB1 VAL 180 HG23 0.06 0.10 0.10 -0.04 0.95 1.17 1s1hB1 LEU 181 H 0.11 0.52 -0.03 -0.55 8.37 8.42 1s1hB1 LEU 181 HA 0.06 0.09 0.47 -0.75 4.35 4.22 1s1hB1 LEU 181 HB2 0.14 0.12 0.18 -0.04 1.64 2.03 1s1hB1 LEU 181 HB3 0.08 -0.22 0.08 -0.04 1.64 1.54 1s1hB1 LEU 181 HG 0.15 -0.01 0.04 -0.04 1.64 1.77 1s1hB1 LEU 181 HD13 0.03 0.03 0.09 -0.04 0.93 1.04 1s1hB1 LEU 181 HD23 0.26 -0.01 -0.05 -0.04 0.89 1.05 1s1hB1 ARG 182 H 0.07 0.87 0.01 -0.55 8.46 8.86 1s1hB1 ARG 182 HA 0.05 -0.16 0.33 -0.75 4.34 3.81 1s1hB1 ARG 182 HB2 0.05 0.02 0.06 -0.04 1.90 1.99 1s1hB1 ARG 182 HB3 0.04 0.12 0.11 -0.04 1.80 2.02 1s1hB1 ARG 182 HG2 0.03 -0.02 -0.04 -0.04 1.67 1.60 1s1hB1 ARG 182 HG3 0.03 0.04 -0.13 -0.04 1.67 1.57 1s1hB1 ARG 182 HD2 0.03 -0.08 0.08 -0.04 3.22 3.22 1s1hB1 ARG 182 HD3 0.04 -0.01 0.01 -0.04 3.22 3.22 1s1hB1 LEU 183 H 0.04 0.58 -0.35 -0.55 8.37 8.09 1s1hB1 LEU 183 HA 0.02 -0.05 0.42 -0.75 4.35 3.98 1s1hB1 LEU 183 HB2 0.02 -0.06 0.10 -0.04 1.64 1.66 1s1hB1 LEU 183 HB3 0.03 0.21 0.04 -0.04 1.64 1.88 1s1hB1 LEU 183 HG 0.02 -0.03 -0.14 -0.04 1.64 1.45 1s1hB1 LEU 183 HD13 0.01 -0.08 0.05 -0.04 0.93 0.88 1s1hB1 LEU 183 HD23 0.02 0.05 -0.29 -0.04 0.89 0.63 1s1hB1 ARG 184 H 0.04 0.19 -0.29 -0.55 8.46 7.85 1s1hB1 ARG 184 HA 0.02 0.14 0.64 -0.75 4.34 4.39 1s1hB1 ARG 184 HB2 0.04 -0.08 0.30 -0.04 1.90 2.12 1s1hB1 ARG 184 HB3 0.02 -0.10 0.06 -0.04 1.80 1.75 1s1hB1 ARG 184 HG2 0.03 0.15 0.12 -0.04 1.67 1.93 1s1hB1 ARG 184 HG3 0.04 0.31 0.11 -0.04 1.67 2.09 1s1hB1 ARG 184 HD2 0.04 -0.12 0.02 -0.04 3.22 3.12 1s1hB1 ARG 184 HD3 0.03 -0.06 0.05 -0.04 3.22 3.20 1s1hB1 GLY 185 H 0.03 0.40 -0.02 -0.55 8.43 8.29 1s1hB1 GLY 185 HA2 0.02 -0.01 0.30 -0.51 4.01 3.82 1s1hB1 GLY 185 HA3 0.02 0.16 0.81 -0.51 4.01 4.49 1s1hB1 ALA 186 H 0.03 0.39 0.07 -0.55 8.40 8.34 1s1hB1 ALA 186 HA 0.02 0.11 0.36 -0.75 4.34 4.07 1s1hB1 ALA 186 HB3 0.03 -0.02 0.05 -0.04 1.41 1.43 1s1hB1 LEU 187 H 0.04 0.08 -0.16 -0.55 8.37 7.78 1s1hB1 LEU 187 HA 0.03 -0.00 0.24 -0.75 4.35 3.87 1s1hB1 LEU 187 HB2 0.02 0.26 -0.01 -0.04 1.64 1.87 1s1hB1 LEU 187 HB3 0.02 -0.09 0.16 -0.04 1.64 1.68 1s1hB1 LEU 187 HG 0.02 0.18 -0.45 -0.04 1.64 1.36 1s1hB1 LEU 187 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1s1hB1 LEU 187 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 1s1hB1 VAL 188 H 0.06 -0.05 -0.26 -0.55 8.24 7.44 1s1hB1 VAL 188 HA 0.03 0.10 0.39 -0.75 4.13 3.90 1s1hB1 VAL 188 HB 0.08 0.06 0.02 -0.04 2.12 2.23 1s1hB1 VAL 188 HG13 -0.04 -0.00 -0.04 -0.04 0.97 0.86 1s1hB1 VAL 188 HG23 0.21 -0.02 -0.05 -0.04 0.95 1.06 1s1hB1 ASP 189 H 0.05 0.06 0.13 -0.55 8.40 8.10 1s1hB1 ASP 189 HA 0.04 0.10 0.43 -0.75 4.63 4.45 1s1hB1 ASP 189 HB2 0.04 0.03 0.08 -0.04 2.71 2.82 1s1hB1 ASP 189 HB3 0.02 -0.18 0.17 -0.04 2.70 2.67 1s1hB1 ARG 190 H 0.01 0.04 0.11 -0.55 8.46 8.07 1s1hB1 ARG 190 HA 0.01 0.08 0.27 -0.75 4.34 3.95 1s1hB1 ARG 190 HB2 -0.06 -0.02 0.06 -0.04 1.90 1.84 1s1hB1 ARG 190 HB3 -0.13 0.01 0.07 -0.04 1.80 1.70 1s1hB1 ARG 190 HG2 -0.08 0.01 0.04 -0.04 1.67 1.60 1s1hB1 ARG 190 HG3 -0.04 0.00 0.06 -0.04 1.67 1.65 1s1hB1 ARG 190 HD2 -0.22 -0.01 0.01 -0.04 3.22 2.96 1s1hB1 ARG 190 HD3 -0.13 0.00 0.01 -0.04 3.22 3.06 1s1hB1 THR 191 H -0.08 0.07 0.13 -0.55 8.28 7.85 1s1hB1 THR 191 HA 0.08 0.18 0.51 -0.75 4.39 4.40 1s1hB1 THR 191 HB 0.02 0.10 0.09 -0.04 4.32 4.49 1s1hB1 THR 191 HG23 -0.14 -0.05 -0.03 -0.04 1.22 0.96 1s1hB1 GLN 192 H 0.07 0.23 0.17 -0.55 8.47 8.39 1s1hB1 GLN 192 HA 0.06 0.11 0.52 -0.75 4.36 4.29 1s1hB1 GLN 192 HB2 0.02 0.04 0.06 -0.04 2.15 2.23 1s1hB1 GLN 192 HB3 0.02 -0.03 0.00 -0.04 2.02 1.97 1s1hB1 GLN 192 HG2 0.03 0.02 0.01 -0.04 2.40 2.42 1s1hB1 GLN 192 HG3 0.04 0.01 0.01 -0.04 2.39 2.41 1s1hB1 GLN 192 HE21 0.10 0.09 0.01 -0.04 6.97 7.13 1s1hB1 GLN 192 HE22 0.04 -0.01 0.00 -0.04 7.69 7.68 1s1hB1 PRO 193 HA -0.05 0.09 0.40 -0.51 4.44 4.37 1s1hB1 PRO 193 HB2 -0.15 0.05 -0.03 -0.04 2.28 2.11 1s1hB1 PRO 193 HB3 -0.35 0.02 0.09 -0.04 2.02 1.74 1s1hB1 PRO 193 HG2 -0.31 0.07 0.00 -0.04 2.03 1.75 1s1hB1 PRO 193 HG3 -0.81 0.04 -0.01 -0.04 2.03 1.20 1s1hB1 PRO 193 HD2 -0.04 -0.03 0.16 -0.04 3.68 3.74 1s1hB1 PRO 193 HD3 -0.11 0.19 -0.04 -0.04 3.65 3.65 1s1hB1 TRP 194 H 0.22 0.29 -0.66 -0.55 7.97 7.27 1s1hB1 TRP 194 HA -0.01 0.04 0.21 -0.75 4.62 4.11 1s1hB1 TRP 194 HB2 -0.10 0.04 0.02 -0.04 3.23 3.16 1s1hB1 TRP 194 HB3 -0.05 0.06 -0.03 -0.04 3.23 3.18 1s1hB1 TRP 194 HD1 -0.03 -0.00 -0.02 -0.04 7.22 7.12 1s1hB1 TRP 194 HE1 0.03 -0.01 -0.02 -0.04 10.20 10.16 1s1hB1 TRP 194 HE3 -0.02 0.02 -0.15 -0.04 7.59 7.40 1s1hB1 TRP 194 HZ2 0.02 -0.01 -0.03 -0.04 7.44 7.38 1s1hB1 TRP 194 HZ3 -0.00 0.01 -0.06 -0.04 7.13 7.03 1s1hB1 TRP 194 HH2 0.01 -0.00 -0.03 -0.04 7.19 7.12 1s1hB1 SER 195 H 0.14 0.40 -0.29 -0.55 8.46 8.17 1s1hB1 SER 195 HA -0.12 0.04 0.29 -0.75 4.49 3.95 1s1hB1 SER 195 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.90 1s1hB1 SER 195 HB3 0.07 0.00 0.09 -0.04 3.93 4.05 1s1hB1 ILE 196 H -0.03 0.34 -0.41 -0.55 8.25 7.60 1s1hB1 ILE 196 HA -0.06 -0.00 0.31 -0.75 4.18 3.68 1s1hB1 ILE 196 HB -0.01 0.22 0.08 -0.04 1.89 2.14 1s1hB1 ILE 196 HG12 -0.04 -0.02 -0.00 -0.04 1.49 1.39 1s1hB1 ILE 196 HG13 -0.04 -0.02 0.05 -0.04 1.21 1.17 1s1hB1 ILE 196 HG23 -0.01 -0.06 -0.10 -0.04 0.93 0.72 1s1hB1 ILE 196 HD13 -0.08 -0.04 -0.03 -0.04 0.88 0.69 1s1hB1 MET 197 H -0.17 0.33 -0.44 -0.55 8.47 7.64 1s1hB1 MET 197 HA -0.44 0.09 0.13 -0.75 4.52 3.54 1s1hB1 MET 197 HB2 -0.32 0.12 -0.23 -0.04 2.15 1.67 1s1hB1 MET 197 HB3 -0.21 0.19 0.09 -0.04 2.03 2.06 1s1hB1 MET 197 HG2 -0.59 -0.14 0.06 -0.04 2.63 1.92 1s1hB1 MET 197 HG3 -0.48 -0.01 0.02 -0.04 2.56 2.04 1s1hB1 MET 197 HE3 -0.22 0.01 -0.01 -0.04 2.10 1.84