============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 16 1.000 0.221 -0.889 -7.896 -99.200 -91.000 TYR 19 0.840 5.870 0.745 -11.941 -99.200 -91.000 TYR 26 0.840 5.825 -13.155 -12.508 -99.200 -91.000 TRP 28 1.040 1.436 -14.389 -19.181 -99.200 -91.000 TRP6 28 1.020 0.094 -15.988 -18.081 -99.200 -91.000 PHE 31 1.000 -0.300 -6.672 -29.030 -99.200 -91.000 PHE 61 1.000 4.121 1.383 1.386 -99.200 -91.000 TYR 65 0.840 6.490 4.654 6.069 -99.200 -91.000 PHE 69 1.000 5.485 -4.349 0.488 -99.200 -91.000 HIS 77 0.900 0.279 -17.214 2.167 -99.200 -91.000 TYR 84 0.840 -15.530 -8.009 -0.136 -99.200 -91.000 PHE 87 1.000 -8.290 -6.478 -0.421 -99.200 -91.000 PHE 95 1.000 -6.600 2.841 3.437 -99.200 -91.000 TRP 101 1.040 -2.026 13.216 1.621 -99.200 -91.000 TRP6 101 1.020 -3.840 14.681 1.257 -99.200 -91.000 PHE 107 1.000 -5.580 0.090 -1.052 -99.200 -91.000 PHE 108 1.000 -4.313 2.736 -5.178 -99.200 -91.000 PHE 110 1.000 -2.661 -6.040 1.499 -99.200 -91.000 TRP 133 1.040 -12.135 -9.663 -4.309 -99.200 -91.000 TRP6 133 1.020 -10.871 -11.342 -3.238 -99.200 -91.000 TYR 137 0.840 -11.584 -1.348 1.716 -99.200 -91.000 HIS 141 0.900 -13.474 1.447 4.351 -99.200 -91.000 TRP 145 1.040 -11.654 9.813 3.933 -99.200 -91.000 TRP6 145 1.020 -10.264 11.662 4.394 -99.200 -91.000 TRP 152 1.040 -8.389 10.381 -8.693 -99.200 -91.000 TRP6 152 1.020 -8.247 8.584 -7.170 -99.200 -91.000 PHE 155 1.000 -0.864 10.650 -4.519 -99.200 -91.000 TYR 159 0.840 3.685 13.865 -0.035 -99.200 -91.000 HIS 176 0.900 19.043 34.387 -6.359 -99.200 -91.000 HIS 177 0.900 12.986 36.993 -2.259 -99.200 -91.000 HIS 178 0.900 19.791 33.988 4.023 -99.200 -91.000 HIS 179 0.900 23.717 33.969 -1.238 -99.200 -91.000 HIS 180 0.900 18.689 41.280 -3.216 -99.200 -91.000 HIS 181 0.900 16.511 40.952 3.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o1yA1 MET 1 HA -0.00 -0.10 0.23 -0.75 4.52 3.89 2o1yA1 MET 1 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.14 2o1yA1 MET 1 HB3 -0.01 -0.02 0.05 -0.04 2.03 2.01 2o1yA1 MET 1 HG2 -0.01 0.12 -0.15 -0.04 2.63 2.56 2o1yA1 MET 1 HG3 -0.01 -0.02 0.02 -0.04 2.56 2.51 2o1yA1 MET 1 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.01 2o1yA1 SER 2 H -0.00 0.14 0.13 -0.55 8.46 8.18 2o1yA1 SER 2 HA -0.00 0.18 0.64 -0.75 4.49 4.56 2o1yA1 SER 2 HB2 -0.00 0.05 -0.25 -0.04 3.95 3.71 2o1yA1 SER 2 HB3 0.00 -0.04 0.01 -0.04 3.93 3.85 2o1yA1 MET 3 H -0.00 0.24 0.19 -0.55 8.47 8.35 2o1yA1 MET 3 HA 0.00 -0.01 0.39 -0.75 4.52 4.14 2o1yA1 MET 3 HB2 -0.00 0.02 0.30 -0.04 2.15 2.43 2o1yA1 MET 3 HB3 -0.00 -0.00 -0.49 -0.04 2.03 1.49 2o1yA1 MET 3 HG2 -0.00 -0.04 -0.38 -0.04 2.63 2.16 2o1yA1 MET 3 HG3 0.00 0.08 0.04 -0.04 2.56 2.64 2o1yA1 MET 3 HE3 -0.01 -0.00 0.03 -0.04 2.10 2.08 2o1yA1 ALA 4 H 0.01 0.14 0.14 -0.55 8.40 8.14 2o1yA1 ALA 4 HA 0.01 0.22 0.80 -0.75 4.34 4.62 2o1yA1 ALA 4 HB3 0.02 0.03 0.08 -0.04 1.41 1.49 2o1yA1 MET 5 H 0.03 0.19 0.20 -0.55 8.47 8.34 2o1yA1 MET 5 HA 0.03 0.19 0.82 -0.75 4.52 4.80 2o1yA1 MET 5 HB2 0.04 0.06 0.02 -0.04 2.15 2.23 2o1yA1 MET 5 HB3 0.07 -0.10 0.19 -0.04 2.03 2.15 2o1yA1 MET 5 HG2 0.05 -0.11 0.08 -0.04 2.63 2.61 2o1yA1 MET 5 HG3 0.03 0.06 0.17 -0.04 2.56 2.78 2o1yA1 MET 5 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 2o1yA1 SER 6 H 0.07 0.07 0.16 -0.55 8.46 8.22 2o1yA1 SER 6 HA 0.06 0.22 0.58 -0.75 4.49 4.60 2o1yA1 SER 6 HB2 0.09 0.05 0.22 -0.04 3.95 4.26 2o1yA1 SER 6 HB3 0.09 0.09 0.18 -0.04 3.93 4.26 2o1yA1 GLN 7 H 0.08 0.02 0.23 -0.55 8.47 8.26 2o1yA1 GLN 7 HA 0.08 0.28 0.91 -0.75 4.36 4.87 2o1yA1 GLN 7 HB2 0.04 0.01 0.00 -0.04 2.15 2.16 2o1yA1 GLN 7 HB3 0.05 0.05 0.11 -0.04 2.02 2.19 2o1yA1 GLN 7 HG2 0.05 0.02 -0.52 -0.04 2.40 1.92 2o1yA1 GLN 7 HG3 0.04 0.01 -0.02 -0.04 2.39 2.39 2o1yA1 GLN 7 HE21 0.04 0.08 -0.08 -0.04 6.97 6.97 2o1yA1 GLN 7 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 2o1yA1 SER 8 H 0.10 -0.02 0.17 -0.55 8.46 8.17 2o1yA1 SER 8 HA 0.02 0.11 0.38 -0.75 4.49 4.25 2o1yA1 SER 8 HB2 0.20 -0.04 0.17 -0.04 3.95 4.24 2o1yA1 SER 8 HB3 0.03 0.04 0.00 -0.04 3.93 3.96 2o1yA1 ASN 9 H 0.20 0.10 -0.19 -0.55 8.53 8.10 2o1yA1 ASN 9 HA -0.03 0.02 0.30 -0.75 4.76 4.30 2o1yA1 ASN 9 HB2 0.30 0.05 -0.06 -0.04 2.88 3.13 2o1yA1 ASN 9 HB3 0.44 0.00 0.02 -0.04 2.79 3.21 2o1yA1 ASN 9 HD21 0.21 -0.06 -0.23 -0.04 7.03 6.91 2o1yA1 ASN 9 HD22 0.15 0.21 -0.02 -0.04 7.74 8.03 2o1yA1 ARG 10 H 0.10 0.16 -0.34 -0.55 8.46 7.83 2o1yA1 ARG 10 HA 0.08 0.01 0.42 -0.75 4.34 4.10 2o1yA1 ARG 10 HB2 0.08 0.01 0.15 -0.04 1.90 2.10 2o1yA1 ARG 10 HB3 0.06 0.21 0.20 -0.04 1.80 2.22 2o1yA1 ARG 10 HG2 0.04 -0.08 -0.19 -0.04 1.67 1.40 2o1yA1 ARG 10 HG3 0.05 0.04 0.03 -0.04 1.67 1.75 2o1yA1 ARG 10 HD2 0.04 0.00 0.01 -0.04 3.22 3.23 2o1yA1 ARG 10 HD3 0.03 -0.02 -0.09 -0.04 3.22 3.10 2o1yA1 GLU 11 H 0.03 0.46 -0.06 -0.55 8.60 8.49 2o1yA1 GLU 11 HA 0.02 0.01 0.38 -0.75 4.29 3.94 2o1yA1 GLU 11 HB2 -0.01 0.18 0.23 -0.04 2.09 2.45 2o1yA1 GLU 11 HB3 -0.02 -0.08 -0.02 -0.04 1.99 1.83 2o1yA1 GLU 11 HG2 0.00 -0.00 0.06 -0.04 2.34 2.36 2o1yA1 GLU 11 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 2o1yA1 LEU 12 H -0.01 0.45 -0.46 -0.55 8.37 7.80 2o1yA1 LEU 12 HA 0.01 -0.05 0.42 -0.75 4.35 3.98 2o1yA1 LEU 12 HB2 0.12 0.28 0.18 -0.04 1.64 2.18 2o1yA1 LEU 12 HB3 0.12 -0.05 0.00 -0.04 1.64 1.68 2o1yA1 LEU 12 HG -0.41 -0.03 0.00 -0.04 1.64 1.15 2o1yA1 LEU 12 HD13 -0.61 -0.03 -0.05 -0.04 0.93 0.20 2o1yA1 LEU 12 HD23 -0.21 0.02 -0.10 -0.04 0.89 0.55 2o1yA1 VAL 13 H 0.10 0.40 0.00 -0.55 8.24 8.19 2o1yA1 VAL 13 HA 0.20 -0.00 0.39 -0.75 4.13 3.96 2o1yA1 VAL 13 HB 0.05 0.15 0.23 -0.04 2.12 2.50 2o1yA1 VAL 13 HG13 0.01 -0.02 0.03 -0.04 0.97 0.95 2o1yA1 VAL 13 HG23 0.02 -0.01 0.05 -0.04 0.95 0.97 2o1yA1 VAL 14 H 0.05 0.41 -0.18 -0.55 8.24 7.96 2o1yA1 VAL 14 HA -0.01 0.06 0.41 -0.75 4.13 3.83 2o1yA1 VAL 14 HB 0.01 -0.00 0.11 -0.04 2.12 2.20 2o1yA1 VAL 14 HG13 -0.01 0.00 -0.02 -0.04 0.97 0.90 2o1yA1 VAL 14 HG23 0.02 0.03 -0.01 -0.04 0.95 0.95 2o1yA1 ASP 15 H 0.04 0.57 0.06 -0.55 8.40 8.53 2o1yA1 ASP 15 HA 0.04 0.02 0.36 -0.75 4.63 4.30 2o1yA1 ASP 15 HB2 0.03 0.23 0.21 -0.04 2.71 3.14 2o1yA1 ASP 15 HB3 0.06 -0.04 0.07 -0.04 2.70 2.75 2o1yA1 PHE 16 H 0.21 0.60 -0.12 -0.55 8.34 8.48 2o1yA1 PHE 16 HA 0.06 -0.03 0.39 -0.75 4.62 4.30 2o1yA1 PHE 16 HB2 0.06 -0.10 0.05 -0.04 3.15 3.12 2o1yA1 PHE 16 HB3 0.10 0.25 0.15 -0.04 3.06 3.52 2o1yA1 PHE 16 HD2 0.12 -0.03 -0.03 -0.04 7.28 7.31 2o1yA1 PHE 16 HE2 0.08 0.10 -0.07 -0.04 7.38 7.45 2o1yA1 PHE 16 HZ 0.09 0.02 -0.05 -0.04 7.32 7.34 2o1yA1 LEU 17 H -0.11 0.57 -0.04 -0.55 8.37 8.25 2o1yA1 LEU 17 HA -0.74 -0.06 0.36 -0.75 4.35 3.15 2o1yA1 LEU 17 HB2 -0.12 0.20 0.33 -0.04 1.64 2.01 2o1yA1 LEU 17 HB3 -0.17 -0.07 -0.01 -0.04 1.64 1.35 2o1yA1 LEU 17 HG -0.12 0.13 0.12 -0.04 1.64 1.73 2o1yA1 LEU 17 HD13 -0.11 -0.04 -0.08 -0.04 0.93 0.66 2o1yA1 LEU 17 HD23 -0.34 -0.04 -0.03 -0.04 0.89 0.44 2o1yA1 SER 18 H -0.06 0.69 -0.17 -0.55 8.46 8.38 2o1yA1 SER 18 HA -0.05 0.00 0.39 -0.75 4.49 4.08 2o1yA1 SER 18 HB2 0.04 0.04 0.07 -0.04 3.95 4.06 2o1yA1 SER 18 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 2o1yA1 TYR 19 H 0.11 0.49 -0.12 -0.55 8.29 8.23 2o1yA1 TYR 19 HA 0.01 -0.03 0.43 -0.75 4.56 4.22 2o1yA1 TYR 19 HB2 0.07 -0.04 0.15 -0.04 3.06 3.20 2o1yA1 TYR 19 HB3 0.14 0.14 0.27 -0.04 2.98 3.49 2o1yA1 TYR 19 HD2 0.15 0.01 -0.07 -0.04 7.15 7.19 2o1yA1 TYR 19 HE2 0.07 0.00 -0.06 -0.04 6.85 6.83 2o1yA1 LYS 20 H -0.06 0.66 -0.02 -0.55 8.42 8.45 2o1yA1 LYS 20 HA -0.04 -0.00 0.35 -0.75 4.32 3.88 2o1yA1 LYS 20 HB2 -0.29 -0.07 0.04 -0.04 1.87 1.50 2o1yA1 LYS 20 HB3 -0.35 0.11 0.08 -0.04 1.79 1.60 2o1yA1 LYS 20 HG2 -0.04 -0.05 -0.11 -0.04 1.46 1.22 2o1yA1 LYS 20 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.42 2o1yA1 LYS 20 HD2 0.22 0.01 -0.03 -0.04 1.69 1.85 2o1yA1 LYS 20 HD3 0.47 -0.06 -0.03 -0.04 1.68 2.03 2o1yA1 LYS 20 HE2 0.19 -0.00 -0.06 -0.04 2.99 3.08 2o1yA1 LYS 20 HE3 0.11 0.03 -0.16 -0.04 2.99 2.92 2o1yA1 LEU 21 H -0.13 0.52 -0.38 -0.55 8.37 7.85 2o1yA1 LEU 21 HA -0.04 0.02 0.47 -0.75 4.35 4.04 2o1yA1 LEU 21 HB2 -0.10 0.15 0.11 -0.04 1.64 1.76 2o1yA1 LEU 21 HB3 -0.03 0.05 -0.09 -0.04 1.64 1.53 2o1yA1 LEU 21 HG -0.12 -0.08 -0.04 -0.04 1.64 1.36 2o1yA1 LEU 21 HD13 -0.20 0.00 -0.10 -0.04 0.93 0.59 2o1yA1 LEU 21 HD23 -0.11 -0.00 -0.04 -0.04 0.89 0.70 2o1yA1 SER 22 H -0.06 0.88 0.13 -0.55 8.46 8.87 2o1yA1 SER 22 HA -0.03 0.38 0.33 -0.75 4.49 4.42 2o1yA1 SER 22 HB2 -0.10 -0.03 0.02 -0.04 3.95 3.80 2o1yA1 SER 22 HB3 -0.02 -0.03 0.10 -0.04 3.93 3.93 2o1yA1 GLN 23 H -0.23 0.64 -0.23 -0.55 8.47 8.11 2o1yA1 GLN 23 HA -0.16 -0.02 0.35 -0.75 4.36 3.77 2o1yA1 GLN 23 HB2 -0.33 -0.11 0.07 -0.04 2.15 1.75 2o1yA1 GLN 23 HB3 -0.36 0.21 0.11 -0.04 2.02 1.94 2o1yA1 GLN 23 HG2 -0.08 -0.09 -0.04 -0.04 2.40 2.15 2o1yA1 GLN 23 HG3 -0.07 0.14 -0.42 -0.04 2.39 1.99 2o1yA1 GLN 23 HE21 -0.07 -0.04 -0.01 -0.04 6.97 6.81 2o1yA1 GLN 23 HE22 -0.03 -0.03 0.01 -0.04 7.69 7.60 2o1yA1 LYS 24 H -0.05 0.36 -0.76 -0.55 8.42 7.42 2o1yA1 LYS 24 HA -0.02 0.10 0.74 -0.75 4.32 4.38 2o1yA1 LYS 24 HB2 0.04 0.04 0.12 -0.04 1.87 2.04 2o1yA1 LYS 24 HB3 0.20 0.04 0.17 -0.04 1.79 2.15 2o1yA1 LYS 24 HG2 0.18 -0.04 0.09 -0.04 1.46 1.64 2o1yA1 LYS 24 HG3 0.16 -0.06 0.10 -0.04 1.46 1.62 2o1yA1 LYS 24 HD2 -0.01 0.03 0.20 -0.04 1.69 1.87 2o1yA1 LYS 24 HD3 0.03 0.01 0.08 -0.04 1.68 1.76 2o1yA1 LYS 24 HE2 0.08 -0.00 0.05 -0.04 2.99 3.07 2o1yA1 LYS 24 HE3 0.04 -0.02 0.07 -0.04 2.99 3.04 2o1yA1 GLY 25 H -0.07 0.51 -0.19 -0.55 8.43 8.14 2o1yA1 GLY 25 HA2 -0.11 0.00 0.39 -0.51 4.01 3.78 2o1yA1 GLY 25 HA3 -0.23 0.12 0.89 -0.51 4.01 4.28 2o1yA1 TYR 26 H -0.05 0.17 -0.26 -0.55 8.29 7.60 2o1yA1 TYR 26 HA -0.15 0.05 0.35 -0.75 4.56 4.05 2o1yA1 TYR 26 HB2 -0.15 0.05 -0.06 -0.04 3.06 2.86 2o1yA1 TYR 26 HB3 -0.25 -0.18 0.08 -0.04 2.98 2.59 2o1yA1 TYR 26 HD2 -0.26 0.01 -0.02 -0.04 7.15 6.85 2o1yA1 TYR 26 HE2 -0.16 0.04 -0.03 -0.04 6.85 6.66 2o1yA1 SER 27 H 0.02 0.07 -0.06 -0.55 8.46 7.95 2o1yA1 SER 27 HA 0.06 0.05 0.35 -0.75 4.49 4.19 2o1yA1 SER 27 HB2 0.10 -0.04 -0.21 -0.04 3.95 3.76 2o1yA1 SER 27 HB3 0.12 -0.04 0.04 -0.04 3.93 4.01 2o1yA1 TRP 28 H 0.33 0.12 0.05 -0.55 7.97 7.91 2o1yA1 TRP 28 HA 0.03 -0.01 0.41 -0.75 4.62 4.30 2o1yA1 TRP 28 HB2 0.01 0.09 -0.34 -0.04 3.23 2.95 2o1yA1 TRP 28 HB3 -0.00 0.02 0.02 -0.04 3.23 3.23 2o1yA1 TRP 28 HD1 0.03 -0.00 0.07 -0.04 7.22 7.27 2o1yA1 TRP 28 HE1 0.03 0.04 0.01 -0.04 10.20 10.23 2o1yA1 TRP 28 HE3 -0.02 0.01 -0.06 -0.04 7.59 7.47 2o1yA1 TRP 28 HZ2 0.02 0.03 -0.00 -0.04 7.44 7.45 2o1yA1 TRP 28 HZ3 -0.03 -0.05 -0.06 -0.04 7.13 6.95 2o1yA1 TRP 28 HH2 -0.01 0.02 -0.01 -0.04 7.19 7.15 2o1yA1 SER 29 H 0.03 0.22 0.18 -0.55 8.46 8.35 2o1yA1 SER 29 HA 0.03 0.07 0.34 -0.75 4.49 4.18 2o1yA1 SER 29 HB2 0.05 0.21 -0.38 -0.04 3.95 3.80 2o1yA1 SER 29 HB3 0.01 0.01 -0.05 -0.04 3.93 3.86 2o1yA1 GLN 30 H -0.06 0.27 0.19 -0.55 8.47 8.33 2o1yA1 GLN 30 HA 0.12 0.11 0.57 -0.75 4.36 4.41 2o1yA1 GLN 30 HB2 -0.02 -0.06 -0.18 -0.04 2.15 1.85 2o1yA1 GLN 30 HB3 0.02 0.12 0.07 -0.04 2.02 2.18 2o1yA1 GLN 30 HG2 0.00 -0.02 0.12 -0.04 2.40 2.46 2o1yA1 GLN 30 HG3 -0.03 0.23 0.25 -0.04 2.39 2.79 2o1yA1 GLN 30 HE21 -0.02 0.03 -0.01 -0.04 6.97 6.94 2o1yA1 GLN 30 HE22 -0.04 -0.02 -0.03 -0.04 7.69 7.57 2o1yA1 PHE 31 H 0.21 0.17 0.18 -0.55 8.34 8.35 2o1yA1 PHE 31 HA -0.01 0.21 0.92 -0.75 4.62 4.98 2o1yA1 PHE 31 HB2 -0.02 -0.01 0.04 -0.04 3.15 3.12 2o1yA1 PHE 31 HB3 -0.01 0.02 0.13 -0.04 3.06 3.16 2o1yA1 PHE 31 HD2 -0.01 -0.07 -0.17 -0.04 7.28 6.99 2o1yA1 PHE 31 HE2 0.00 -0.01 -0.07 -0.04 7.38 7.26 2o1yA1 PHE 31 HZ 0.01 0.00 -0.05 -0.04 7.32 7.24 2o1yA1 SER 32 H 0.17 0.27 0.21 -0.55 8.46 8.56 2o1yA1 SER 32 HA 0.06 0.09 0.43 -0.75 4.49 4.32 2o1yA1 SER 32 HB2 0.02 -0.01 0.14 -0.04 3.95 4.06 2o1yA1 SER 32 HB3 0.02 0.16 0.09 -0.04 3.93 4.16 2o1yA1 ASP 33 H 0.03 0.23 0.19 -0.55 8.40 8.30 2o1yA1 ASP 33 HA 0.04 0.15 0.92 -0.75 4.63 4.98 2o1yA1 ASP 33 HB2 0.02 -0.01 0.06 -0.04 2.71 2.74 2o1yA1 ASP 33 HB3 0.02 0.06 -0.02 -0.04 2.70 2.73 2o1yA1 VAL 34 H 0.02 0.10 0.01 -0.55 8.24 7.82 2o1yA1 VAL 34 HA 0.01 0.20 0.78 -0.75 4.13 4.36 2o1yA1 VAL 34 HB 0.01 0.08 0.12 -0.04 2.12 2.29 2o1yA1 VAL 34 HG13 0.01 0.02 -0.06 -0.04 0.97 0.89 2o1yA1 VAL 34 HG23 0.01 0.03 -0.06 -0.04 0.95 0.89 2o1yA1 GLU 35 H 0.01 0.14 0.04 -0.55 8.60 8.24 2o1yA1 GLU 35 HA 0.01 0.01 0.43 -0.75 4.29 3.99 2o1yA1 GLU 35 HB2 0.01 0.14 -0.40 -0.04 2.09 1.80 2o1yA1 GLU 35 HB3 0.01 -0.03 0.01 -0.04 1.99 1.93 2o1yA1 GLU 35 HG2 0.01 -0.05 0.13 -0.04 2.34 2.39 2o1yA1 GLU 35 HG3 0.01 0.08 0.15 -0.04 2.34 2.54 2o1yA1 GLU 36 H 0.01 0.29 0.21 -0.55 8.60 8.57 2o1yA1 GLU 36 HA 0.01 0.07 0.44 -0.75 4.29 4.05 2o1yA1 GLU 36 HB2 0.01 0.08 0.12 -0.04 2.09 2.26 2o1yA1 GLU 36 HB3 0.01 0.16 0.18 -0.04 1.99 2.30 2o1yA1 GLU 36 HG2 0.01 -0.11 -0.36 -0.04 2.34 1.85 2o1yA1 GLU 36 HG3 0.01 -0.02 -0.11 -0.04 2.34 2.19 2o1yA1 ASN 37 H 0.01 0.16 0.16 -0.55 8.53 8.32 2o1yA1 ASN 37 HA 0.01 0.22 0.83 -0.75 4.76 5.07 2o1yA1 ASN 37 HB2 0.01 0.02 0.04 -0.04 2.88 2.91 2o1yA1 ASN 37 HB3 0.01 0.06 0.15 -0.04 2.79 2.97 2o1yA1 ASN 37 HD21 0.01 0.11 -0.17 -0.04 7.03 6.94 2o1yA1 ASN 37 HD22 0.01 0.01 -0.17 -0.04 7.74 7.54 2o1yA1 ARG 38 H 0.01 0.28 0.18 -0.55 8.46 8.37 2o1yA1 ARG 38 HA 0.01 0.04 0.36 -0.75 4.34 3.99 2o1yA1 ARG 38 HB2 0.01 0.19 -0.41 -0.04 1.90 1.64 2o1yA1 ARG 38 HB3 0.01 -0.01 -0.13 -0.04 1.80 1.63 2o1yA1 ARG 38 HG2 0.01 -0.16 0.02 -0.04 1.67 1.50 2o1yA1 ARG 38 HG3 0.01 0.05 0.15 -0.04 1.67 1.83 2o1yA1 ARG 38 HD2 0.01 0.03 -0.04 -0.04 3.22 3.18 2o1yA1 ARG 38 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.10 2o1yA1 THR 39 H 0.01 0.13 -0.02 -0.55 8.28 7.85 2o1yA1 THR 39 HA 0.01 0.07 0.40 -0.75 4.39 4.11 2o1yA1 THR 39 HB 0.01 0.03 0.18 -0.04 4.32 4.49 2o1yA1 THR 39 HG23 0.01 0.05 0.13 -0.04 1.22 1.37 2o1yA1 GLU 40 H 0.01 0.09 -0.02 -0.55 8.60 8.13 2o1yA1 GLU 40 HA 0.01 0.17 0.61 -0.75 4.29 4.32 2o1yA1 GLU 40 HB2 0.01 -0.07 -0.29 -0.04 2.09 1.69 2o1yA1 GLU 40 HB3 0.01 -0.06 0.08 -0.04 1.99 1.98 2o1yA1 GLU 40 HG2 0.00 0.08 0.14 -0.04 2.34 2.52 2o1yA1 GLU 40 HG3 0.01 -0.02 0.00 -0.04 2.34 2.28 2o1yA1 ALA 41 H 0.01 0.07 -0.01 -0.55 8.40 7.92 2o1yA1 ALA 41 HA 0.01 0.10 0.44 -0.75 4.34 4.13 2o1yA1 ALA 41 HB3 0.01 0.07 0.04 -0.04 1.41 1.49 2o1yA1 PRO 42 HA 0.01 0.05 0.47 -0.51 4.44 4.46 2o1yA1 PRO 42 HB2 0.01 0.06 -0.04 -0.04 2.28 2.28 2o1yA1 PRO 42 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 2o1yA1 PRO 42 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 2o1yA1 PRO 42 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 2o1yA1 PRO 42 HD2 0.01 0.16 0.17 -0.04 3.68 3.98 2o1yA1 PRO 42 HD3 0.01 0.02 0.09 -0.04 3.65 3.73 2o1yA1 GLU 43 H 0.01 0.28 0.20 -0.55 8.60 8.54 2o1yA1 GLU 43 HA 0.01 0.07 0.36 -0.75 4.29 3.98 2o1yA1 GLU 43 HB2 0.01 -0.14 0.11 -0.04 2.09 2.04 2o1yA1 GLU 43 HB3 0.01 0.27 0.04 -0.04 1.99 2.27 2o1yA1 GLU 43 HG2 0.01 0.16 -0.33 -0.04 2.34 2.13 2o1yA1 GLU 43 HG3 0.01 -0.08 -0.25 -0.04 2.34 1.98 2o1yA1 GLY 44 H 0.01 0.13 0.12 -0.55 8.43 8.14 2o1yA1 GLY 44 HA2 0.02 0.05 0.38 -0.51 4.01 3.95 2o1yA1 GLY 44 HA3 0.01 -0.02 0.35 -0.51 4.01 3.85 2o1yA1 THR 45 H 0.01 -0.02 -0.12 -0.55 8.28 7.60 2o1yA1 THR 45 HA 0.01 -0.06 0.37 -0.75 4.39 3.96 2o1yA1 THR 45 HB 0.01 0.30 -0.07 -0.04 4.32 4.52 2o1yA1 THR 45 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.08 2o1yA1 GLU 46 H 0.01 0.19 0.18 -0.55 8.60 8.43 2o1yA1 GLU 46 HA 0.01 0.18 0.82 -0.75 4.29 4.53 2o1yA1 GLU 46 HB2 0.00 -0.07 0.07 -0.04 2.09 2.06 2o1yA1 GLU 46 HB3 0.01 0.07 -0.15 -0.04 1.99 1.89 2o1yA1 GLU 46 HG2 0.00 0.02 0.03 -0.04 2.34 2.36 2o1yA1 GLU 46 HG3 0.00 0.01 -0.03 -0.04 2.34 2.28 2o1yA1 SER 47 H 0.00 0.07 0.11 -0.55 8.46 8.09 2o1yA1 SER 47 HA 0.00 0.26 0.67 -0.75 4.49 4.67 2o1yA1 SER 47 HB2 -0.00 -0.16 0.15 -0.04 3.95 3.90 2o1yA1 SER 47 HB3 0.00 -0.01 0.17 -0.04 3.93 4.05 2o1yA1 GLU 48 H 0.00 0.06 0.08 -0.55 8.60 8.20 2o1yA1 GLU 48 HA -0.01 0.06 0.45 -0.75 4.29 4.04 2o1yA1 GLU 48 HB2 -0.01 -0.07 0.21 -0.04 2.09 2.18 2o1yA1 GLU 48 HB3 -0.00 0.25 -0.24 -0.04 1.99 1.95 2o1yA1 GLU 48 HG2 0.01 -0.06 -0.02 -0.04 2.34 2.23 2o1yA1 GLU 48 HG3 0.00 0.02 0.09 -0.04 2.34 2.42 2o1yA1 ALA 89 H -0.00 0.00 0.09 -0.55 8.40 7.94 2o1yA1 ALA 89 HA 0.03 0.35 0.80 -0.75 4.34 4.77 2o1yA1 ALA 89 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 2o1yA1 VAL 90 H 0.03 0.21 0.10 -0.55 8.24 8.03 2o1yA1 VAL 90 HA 0.09 0.08 0.32 -0.75 4.13 3.86 2o1yA1 VAL 90 HB -0.13 -0.01 0.16 -0.04 2.12 2.09 2o1yA1 VAL 90 HG13 -0.26 -0.00 -0.18 -0.04 0.97 0.49 2o1yA1 VAL 90 HG23 -0.22 0.02 0.03 -0.04 0.95 0.74 2o1yA1 LYS 91 H -0.06 0.06 -0.17 -0.55 8.42 7.70 2o1yA1 LYS 91 HA -0.06 0.10 0.30 -0.75 4.32 3.91 2o1yA1 LYS 91 HB2 -0.03 -0.21 0.08 -0.04 1.87 1.67 2o1yA1 LYS 91 HB3 -0.03 0.15 -0.00 -0.04 1.79 1.87 2o1yA1 LYS 91 HG2 -0.05 0.04 0.03 -0.04 1.46 1.44 2o1yA1 LYS 91 HG3 -0.04 -0.09 0.05 -0.04 1.46 1.33 2o1yA1 LYS 91 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.64 2o1yA1 LYS 91 HD3 -0.01 0.09 0.01 -0.04 1.68 1.72 2o1yA1 LYS 91 HE2 -0.02 0.05 0.00 -0.04 2.99 2.98 2o1yA1 LYS 91 HE3 -0.02 -0.07 0.01 -0.04 2.99 2.86 2o1yA1 GLN 92 H -0.02 -0.06 -0.13 -0.55 8.47 7.70 2o1yA1 GLN 92 HA -0.06 0.10 0.37 -0.75 4.36 4.02 2o1yA1 GLN 92 HB2 -0.02 -0.18 0.06 -0.04 2.15 1.97 2o1yA1 GLN 92 HB3 -0.02 0.02 -0.05 -0.04 2.02 1.92 2o1yA1 GLN 92 HG2 -0.02 0.07 0.01 -0.04 2.40 2.42 2o1yA1 GLN 92 HG3 -0.02 0.00 0.00 -0.04 2.39 2.33 2o1yA1 GLN 92 HE21 -0.01 -0.10 0.01 -0.04 6.97 6.83 2o1yA1 GLN 92 HE22 -0.01 0.61 0.14 -0.04 7.69 8.40 2o1yA1 ALA 93 H 0.00 0.50 -0.14 -0.55 8.40 8.22 2o1yA1 ALA 93 HA -0.01 -0.07 0.41 -0.75 4.34 3.92 2o1yA1 ALA 93 HB3 0.09 0.00 -0.04 -0.04 1.41 1.42 2o1yA1 LEU 94 H 0.05 0.74 0.08 -0.55 8.37 8.69 2o1yA1 LEU 94 HA -0.01 -0.04 0.32 -0.75 4.35 3.86 2o1yA1 LEU 94 HB2 -0.13 0.18 0.06 -0.04 1.64 1.72 2o1yA1 LEU 94 HB3 -0.19 0.03 -0.01 -0.04 1.64 1.42 2o1yA1 LEU 94 HG -0.40 -0.07 -0.04 -0.04 1.64 1.09 2o1yA1 LEU 94 HD13 -0.81 0.01 -0.06 -0.04 0.93 0.04 2o1yA1 LEU 94 HD23 -0.44 -0.02 0.00 -0.04 0.89 0.39 2o1yA1 ARG 95 H -0.13 0.45 -0.15 -0.55 8.46 8.08 2o1yA1 ARG 95 HA -0.23 -0.01 0.35 -0.75 4.34 3.70 2o1yA1 ARG 95 HB2 -0.26 0.14 0.18 -0.04 1.90 1.92 2o1yA1 ARG 95 HB3 -0.33 -0.01 0.11 -0.04 1.80 1.53 2o1yA1 ARG 95 HG2 -1.79 0.02 -0.00 -0.04 1.67 -0.14 2o1yA1 ARG 95 HG3 -1.24 -0.02 0.03 -0.04 1.67 0.41 2o1yA1 ARG 95 HD2 -0.36 0.02 0.01 -0.04 3.22 2.85 2o1yA1 ARG 95 HD3 -0.22 -0.00 0.01 -0.04 3.22 2.96 2o1yA1 GLU 96 H -0.09 0.45 0.06 -0.55 8.60 8.47 2o1yA1 GLU 96 HA 0.00 -0.01 0.38 -0.75 4.29 3.90 2o1yA1 GLU 96 HB2 -0.02 0.17 0.25 -0.04 2.09 2.45 2o1yA1 GLU 96 HB3 0.00 0.00 0.03 -0.04 1.99 1.99 2o1yA1 GLU 96 HG2 -0.00 -0.00 0.07 -0.04 2.34 2.37 2o1yA1 GLU 96 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.33 2o1yA1 ALA 97 H 0.05 0.50 -0.04 -0.55 8.40 8.36 2o1yA1 ALA 97 HA 0.12 -0.04 0.35 -0.75 4.34 4.02 2o1yA1 ALA 97 HB3 0.20 0.02 0.08 -0.04 1.41 1.66 2o1yA1 GLY 98 H -0.00 0.62 -0.26 -0.55 8.43 8.24 2o1yA1 GLY 98 HA2 0.10 -0.05 0.41 -0.51 4.01 3.96 2o1yA1 GLY 98 HA3 0.00 0.04 0.35 -0.51 4.01 3.89 2o1yA1 ASP 99 H 0.08 0.56 0.05 -0.55 8.40 8.54 2o1yA1 ASP 99 HA 0.08 0.05 0.44 -0.75 4.63 4.44 2o1yA1 ASP 99 HB2 0.08 0.09 0.16 -0.04 2.71 2.99 2o1yA1 ASP 99 HB3 0.08 -0.02 -0.02 -0.04 2.70 2.70 2o1yA1 GLU 100 H 0.08 0.61 -0.09 -0.55 8.60 8.66 2o1yA1 GLU 100 HA 0.04 0.05 0.43 -0.75 4.29 4.07 2o1yA1 GLU 100 HB2 0.06 0.02 0.02 -0.04 2.09 2.15 2o1yA1 GLU 100 HB3 0.12 0.07 -0.00 -0.04 1.99 2.13 2o1yA1 GLU 100 HG2 0.05 -0.01 -0.02 -0.04 2.34 2.32 2o1yA1 GLU 100 HG3 0.06 -0.05 0.03 -0.04 2.34 2.34 2o1yA1 PHE 101 H 0.22 0.47 -0.37 -0.55 8.34 8.11 2o1yA1 PHE 101 HA 0.15 -0.02 0.43 -0.75 4.62 4.42 2o1yA1 PHE 101 HB2 0.10 -0.01 0.06 -0.04 3.15 3.26 2o1yA1 PHE 101 HB3 0.02 0.23 0.22 -0.04 3.06 3.49 2o1yA1 PHE 101 HD2 0.17 -0.03 0.02 -0.04 7.28 7.39 2o1yA1 PHE 101 HE2 0.14 -0.01 -0.01 -0.04 7.38 7.45 2o1yA1 PHE 101 HZ 0.17 0.05 -0.08 -0.04 7.32 7.43 2o1yA1 GLU 102 H -0.14 0.46 -0.07 -0.55 8.60 8.30 2o1yA1 GLU 102 HA -0.61 0.05 0.14 -0.75 4.29 3.12 2o1yA1 GLU 102 HB2 -0.42 -0.02 0.08 -0.04 2.09 1.69 2o1yA1 GLU 102 HB3 -0.64 -0.00 0.08 -0.04 1.99 1.40 2o1yA1 GLU 102 HG2 -0.12 0.04 0.07 -0.04 2.34 2.28 2o1yA1 GLU 102 HG3 -0.11 0.12 -0.22 -0.04 2.34 2.09 2o1yA1 LEU 103 H -0.06 0.09 -1.13 -0.55 8.37 6.73 2o1yA1 LEU 103 HA -0.04 0.09 0.56 -0.75 4.35 4.21 2o1yA1 LEU 103 HB2 -0.01 0.13 0.09 -0.04 1.64 1.81 2o1yA1 LEU 103 HB3 -0.01 0.10 0.19 -0.04 1.64 1.89 2o1yA1 LEU 103 HG -0.02 -0.01 -0.14 -0.04 1.64 1.43 2o1yA1 LEU 103 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 2o1yA1 LEU 103 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.80 2o1yA1 ARG 104 H -0.03 0.64 0.15 -0.55 8.46 8.67 2o1yA1 ARG 104 HA -0.13 0.07 0.56 -0.75 4.34 4.09 2o1yA1 ARG 104 HB2 -0.39 -0.01 0.06 -0.04 1.90 1.51 2o1yA1 ARG 104 HB3 -0.24 -0.04 0.11 -0.04 1.80 1.59 2o1yA1 ARG 104 HG2 -0.02 -0.04 0.17 -0.04 1.67 1.73 2o1yA1 ARG 104 HG3 0.05 0.07 0.08 -0.04 1.67 1.83 2o1yA1 ARG 104 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 2o1yA1 ARG 104 HD3 0.01 -0.04 0.01 -0.04 3.22 3.15 2o1yA1 TYR 105 H -0.02 0.77 0.00 -0.55 8.29 8.49 2o1yA1 TYR 105 HA 0.03 0.13 0.88 -0.75 4.56 4.84 2o1yA1 TYR 105 HB2 0.04 0.15 0.08 -0.04 3.06 3.29 2o1yA1 TYR 105 HB3 0.13 -0.16 0.13 -0.04 2.98 3.04 2o1yA1 TYR 105 HD2 0.27 -0.02 0.03 -0.04 7.15 7.39 2o1yA1 TYR 105 HE2 0.11 -0.01 -0.02 -0.04 6.85 6.89 2o1yA1 ARG 106 H -0.01 0.36 -0.61 -0.55 8.46 7.65 2o1yA1 ARG 106 HA -0.00 0.17 0.46 -0.75 4.34 4.21 2o1yA1 ARG 106 HB2 -0.01 0.21 0.14 -0.04 1.90 2.20 2o1yA1 ARG 106 HB3 0.02 -0.11 0.03 -0.04 1.80 1.70 2o1yA1 ARG 106 HG2 0.04 -0.10 0.01 -0.04 1.67 1.59 2o1yA1 ARG 106 HG3 0.03 0.02 0.18 -0.04 1.67 1.86 2o1yA1 ARG 106 HD2 -0.01 0.03 0.07 -0.04 3.22 3.27 2o1yA1 ARG 106 HD3 -0.00 0.02 0.09 -0.04 3.22 3.29 2o1yA1 ARG 107 H 0.07 0.12 -0.26 -0.55 8.46 7.83 2o1yA1 ARG 107 HA 0.04 0.14 0.64 -0.75 4.34 4.40 2o1yA1 ARG 107 HB2 0.05 0.02 0.09 -0.04 1.90 2.02 2o1yA1 ARG 107 HB3 0.05 0.05 -0.07 -0.04 1.80 1.79 2o1yA1 ARG 107 HG2 0.02 -0.01 0.04 -0.04 1.67 1.67 2o1yA1 ARG 107 HG3 0.02 0.03 -0.01 -0.04 1.67 1.67 2o1yA1 ARG 107 HD2 0.02 0.01 -0.02 -0.04 3.22 3.18 2o1yA1 ARG 107 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 2o1yA1 ALA 108 H 0.15 0.04 -0.12 -0.55 8.40 7.92 2o1yA1 ALA 108 HA 0.05 0.06 0.31 -0.75 4.34 4.01 2o1yA1 ALA 108 HB3 0.16 0.01 0.06 -0.04 1.41 1.60 2o1yA1 PHE 109 H 0.14 0.32 -0.67 -0.55 8.34 7.57 2o1yA1 PHE 109 HA 0.12 0.13 0.68 -0.75 4.62 4.79 2o1yA1 PHE 109 HB2 -0.57 -0.02 -0.02 -0.04 3.15 2.50 2o1yA1 PHE 109 HB3 -0.34 0.21 0.08 -0.04 3.06 2.97 2o1yA1 PHE 109 HD2 0.11 0.07 0.01 -0.04 7.28 7.43 2o1yA1 PHE 109 HE2 0.11 0.02 -0.09 -0.04 7.38 7.38 2o1yA1 PHE 109 HZ 0.08 0.00 -0.04 -0.04 7.32 7.32 2o1yA1 SER 110 H 0.07 0.42 0.02 -0.55 8.46 8.42 2o1yA1 SER 110 HA -0.64 0.01 0.38 -0.75 4.49 3.49 2o1yA1 SER 110 HB2 -0.06 -0.02 0.10 -0.04 3.95 3.93 2o1yA1 SER 110 HB3 0.04 0.33 0.32 -0.04 3.93 4.57 2o1yA1 ASP 111 H -0.08 0.53 -0.10 -0.55 8.40 8.20 2o1yA1 ASP 111 HA -0.08 0.02 0.30 -0.75 4.63 4.11 2o1yA1 ASP 111 HB2 -0.04 -0.03 0.05 -0.04 2.71 2.66 2o1yA1 ASP 111 HB3 -0.05 0.07 -0.07 -0.04 2.70 2.61 2o1yA1 LEU 112 H -0.16 0.25 -0.80 -0.55 8.37 7.12 2o1yA1 LEU 112 HA -0.17 0.04 0.52 -0.75 4.35 3.99 2o1yA1 LEU 112 HB2 -0.07 0.21 0.25 -0.04 1.64 1.98 2o1yA1 LEU 112 HB3 -0.17 -0.04 0.12 -0.04 1.64 1.51 2o1yA1 LEU 112 HG -0.12 0.02 0.06 -0.04 1.64 1.55 2o1yA1 LEU 112 HD13 -0.64 -0.03 -0.05 -0.04 0.93 0.17 2o1yA1 LEU 112 HD23 -0.16 -0.02 0.01 -0.04 0.89 0.69 2o1yA1 THR 113 H -0.34 0.61 0.13 -0.55 8.28 8.13 2o1yA1 THR 113 HA 0.21 -0.00 0.40 -0.75 4.39 4.24 2o1yA1 THR 113 HB -0.51 -0.00 0.12 -0.04 4.32 3.88 2o1yA1 THR 113 HG23 -0.19 0.07 -0.08 -0.04 1.22 0.98 2o1yA1 SER 114 H -0.11 0.27 -0.95 -0.55 8.46 7.12 2o1yA1 SER 114 HA -0.01 0.11 0.64 -0.75 4.49 4.47 2o1yA1 SER 114 HB2 -0.07 -0.00 -0.03 -0.04 3.95 3.81 2o1yA1 SER 114 HB3 -0.07 0.10 -0.01 -0.04 3.93 3.91 2o1yA1 GLN 115 H -0.04 0.72 -0.25 -0.55 8.47 8.35 2o1yA1 GLN 115 HA -0.03 0.10 0.77 -0.75 4.36 4.44 2o1yA1 GLN 115 HB2 -0.14 0.28 0.25 -0.04 2.15 2.51 2o1yA1 GLN 115 HB3 -0.07 -0.13 0.10 -0.04 2.02 1.87 2o1yA1 GLN 115 HG2 -0.07 0.08 -0.00 -0.04 2.40 2.37 2o1yA1 GLN 115 HG3 -0.11 -0.04 0.08 -0.04 2.39 2.28 2o1yA1 GLN 115 HE21 -0.05 0.04 -0.01 -0.04 6.97 6.90 2o1yA1 GLN 115 HE22 -0.05 -0.06 0.01 -0.04 7.69 7.56 2o1yA1 LEU 116 H 0.09 0.28 -0.19 -0.55 8.37 8.00 2o1yA1 LEU 116 HA 0.11 0.10 0.76 -0.75 4.35 4.57 2o1yA1 LEU 116 HB2 0.19 0.07 -0.08 -0.04 1.64 1.78 2o1yA1 LEU 116 HB3 0.38 0.01 0.02 -0.04 1.64 2.01 2o1yA1 LEU 116 HG 0.20 -0.06 -0.29 -0.04 1.64 1.44 2o1yA1 LEU 116 HD13 0.14 -0.03 -0.32 -0.04 0.93 0.68 2o1yA1 LEU 116 HD23 0.31 -0.01 -0.13 -0.04 0.89 1.01 2o1yA1 HIS 117 H 0.17 0.17 -0.02 -0.55 8.41 8.19 2o1yA1 HIS 117 HA 0.04 0.22 0.89 -0.75 4.63 5.02 2o1yA1 HIS 117 HB2 0.03 0.00 0.02 -0.04 3.26 3.27 2o1yA1 HIS 117 HB3 0.03 -0.04 0.11 -0.04 3.20 3.25 2o1yA1 HIS 117 HD2 0.02 0.11 -0.00 -0.04 6.97 7.05 2o1yA1 HIS 117 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 2o1yA1 ILE 118 H 0.01 0.25 0.03 -0.55 8.25 7.99 2o1yA1 ILE 118 HA 0.07 -0.03 0.36 -0.75 4.18 3.83 2o1yA1 ILE 118 HB -0.03 0.00 0.03 -0.04 1.89 1.85 2o1yA1 ILE 118 HG12 -0.13 -0.06 -0.11 -0.04 1.49 1.16 2o1yA1 ILE 118 HG13 -0.06 0.05 -0.33 -0.04 1.21 0.83 2o1yA1 ILE 118 HG23 -0.11 0.03 0.03 -0.04 0.93 0.83 2o1yA1 ILE 118 HD13 0.16 -0.04 -0.02 -0.04 0.88 0.93 2o1yA1 THR 119 H 0.07 0.16 0.23 -0.55 8.28 8.19 2o1yA1 THR 119 HA -0.04 0.20 0.58 -0.75 4.39 4.37 2o1yA1 THR 119 HB -0.00 0.04 0.14 -0.04 4.32 4.46 2o1yA1 THR 119 HG23 -0.01 0.16 -0.32 -0.04 1.22 1.00 2o1yA1 PRO 120 HA 0.01 0.08 0.40 -0.51 4.44 4.41 2o1yA1 PRO 120 HB2 0.02 0.04 0.03 -0.04 2.28 2.32 2o1yA1 PRO 120 HB3 0.00 0.04 0.10 -0.04 2.02 2.13 2o1yA1 PRO 120 HG2 -0.01 0.09 0.10 -0.04 2.03 2.17 2o1yA1 PRO 120 HG3 -0.02 0.05 0.10 -0.04 2.03 2.11 2o1yA1 PRO 120 HD2 -0.00 0.12 0.22 -0.04 3.68 3.97 2o1yA1 PRO 120 HD3 -0.03 0.20 0.22 -0.04 3.65 4.00 2o1yA1 GLY 121 H 0.04 0.10 -0.25 -0.55 8.43 7.78 2o1yA1 GLY 121 HA2 0.07 0.16 0.57 -0.51 4.01 4.31 2o1yA1 GLY 121 HA3 0.05 0.01 0.26 -0.51 4.01 3.82 2o1yA1 THR 122 H 0.11 0.28 -0.54 -0.55 8.28 7.58 2o1yA1 THR 122 HA 0.11 0.01 0.43 -0.75 4.39 4.19 2o1yA1 THR 122 HB 0.24 0.22 0.18 -0.04 4.32 4.92 2o1yA1 THR 122 HG23 0.22 -0.02 -0.17 -0.04 1.22 1.20 2o1yA1 ALA 123 H 0.07 0.12 0.20 -0.55 8.40 8.24 2o1yA1 ALA 123 HA 0.11 0.24 0.79 -0.75 4.34 4.72 2o1yA1 ALA 123 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 2o1yA1 TYR 124 H -0.10 0.28 0.15 -0.55 8.29 8.07 2o1yA1 TYR 124 HA -1.91 0.08 0.28 -0.75 4.56 2.26 2o1yA1 TYR 124 HB2 -2.07 0.04 0.09 -0.04 3.06 1.08 2o1yA1 TYR 124 HB3 -0.48 0.03 0.14 -0.04 2.98 2.63 2o1yA1 TYR 124 HD2 -0.33 -0.05 -0.06 -0.04 7.15 6.66 2o1yA1 TYR 124 HE2 -0.05 0.03 -0.07 -0.04 6.85 6.73 2o1yA1 GLN 125 H -0.09 0.03 -0.64 -0.55 8.47 7.22 2o1yA1 GLN 125 HA -0.53 0.10 0.39 -0.75 4.36 3.57 2o1yA1 GLN 125 HB2 0.02 0.02 0.05 -0.04 2.15 2.19 2o1yA1 GLN 125 HB3 -0.05 -0.02 0.05 -0.04 2.02 1.96 2o1yA1 GLN 125 HG2 -0.05 0.03 -0.13 -0.04 2.40 2.21 2o1yA1 GLN 125 HG3 -0.10 0.00 -0.01 -0.04 2.39 2.24 2o1yA1 GLN 125 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 2o1yA1 GLN 125 HE22 0.02 0.03 -0.01 -0.04 7.69 7.68 2o1yA1 SER 126 H -0.10 0.19 -0.02 -0.55 8.46 7.98 2o1yA1 SER 126 HA -0.04 0.05 0.34 -0.75 4.49 4.09 2o1yA1 SER 126 HB2 0.02 0.03 0.13 -0.04 3.95 4.09 2o1yA1 SER 126 HB3 -0.00 -0.01 0.19 -0.04 3.93 4.06 2o1yA1 PHE 127 H -0.16 0.17 -1.02 -0.55 8.34 6.77 2o1yA1 PHE 127 HA -0.00 0.11 0.57 -0.75 4.62 4.54 2o1yA1 PHE 127 HB2 -0.07 -0.03 -0.05 -0.04 3.15 2.96 2o1yA1 PHE 127 HB3 -0.49 0.23 0.16 -0.04 3.06 2.92 2o1yA1 PHE 127 HD2 0.11 -0.01 -0.02 -0.04 7.28 7.31 2o1yA1 PHE 127 HE2 0.27 -0.02 -0.24 -0.04 7.38 7.35 2o1yA1 PHE 127 HZ 0.20 -0.02 -0.11 -0.04 7.32 7.34 2o1yA1 GLU 128 H -0.59 0.54 0.17 -0.55 8.60 8.18 2o1yA1 GLU 128 HA -0.89 -0.00 0.30 -0.75 4.29 2.94 2o1yA1 GLU 128 HB2 0.03 -0.02 0.09 -0.04 2.09 2.15 2o1yA1 GLU 128 HB3 -0.82 0.06 0.16 -0.04 1.99 1.35 2o1yA1 GLU 128 HG2 -0.33 -0.07 -0.01 -0.04 2.34 1.89 2o1yA1 GLU 128 HG3 -0.17 0.09 -0.41 -0.04 2.34 1.81 2o1yA1 GLN 129 H -0.19 0.27 -0.92 -0.55 8.47 7.09 2o1yA1 GLN 129 HA -0.07 0.07 0.46 -0.75 4.36 4.07 2o1yA1 GLN 129 HB2 -0.07 0.09 0.02 -0.04 2.15 2.15 2o1yA1 GLN 129 HB3 -0.04 0.03 -0.03 -0.04 2.02 1.93 2o1yA1 GLN 129 HG2 -0.04 -0.01 -0.02 -0.04 2.40 2.28 2o1yA1 GLN 129 HG3 -0.06 -0.01 -0.11 -0.04 2.39 2.16 2o1yA1 GLN 129 HE21 -0.03 -0.06 -0.09 -0.04 6.97 6.75 2o1yA1 GLN 129 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 2o1yA1 VAL 130 H -0.01 0.36 0.03 -0.55 8.24 8.07 2o1yA1 VAL 130 HA -0.06 0.02 0.38 -0.75 4.13 3.72 2o1yA1 VAL 130 HB -0.08 0.01 0.03 -0.04 2.12 2.04 2o1yA1 VAL 130 HG13 0.07 0.04 0.12 -0.04 0.97 1.16 2o1yA1 VAL 130 HG23 0.30 0.06 -0.03 -0.04 0.95 1.24 2o1yA1 VAL 131 H -0.11 0.49 -0.29 -0.55 8.24 7.78 2o1yA1 VAL 131 HA -0.07 0.05 0.35 -0.75 4.13 3.71 2o1yA1 VAL 131 HB -0.09 -0.04 -0.02 -0.04 2.12 1.92 2o1yA1 VAL 131 HG13 -0.75 -0.03 -0.11 -0.04 0.97 0.05 2o1yA1 VAL 131 HG23 -1.13 0.02 -0.29 -0.04 0.95 -0.49 2o1yA1 ASN 132 H -0.16 0.29 -0.59 -0.55 8.53 7.53 2o1yA1 ASN 132 HA -0.06 0.03 0.37 -0.75 4.76 4.35 2o1yA1 ASN 132 HB2 -0.00 0.27 0.25 -0.04 2.88 3.35 2o1yA1 ASN 132 HB3 -0.03 0.09 0.23 -0.04 2.79 3.03 2o1yA1 ASN 132 HD21 0.02 -0.01 0.00 -0.04 7.03 7.00 2o1yA1 ASN 132 HD22 0.06 -0.04 -0.03 -0.04 7.74 7.69 2o1yA1 GLU 133 H -0.06 0.45 -0.04 -0.55 8.60 8.40 2o1yA1 GLU 133 HA -0.04 0.02 0.41 -0.75 4.29 3.93 2o1yA1 GLU 133 HB2 -0.08 0.14 0.18 -0.04 2.09 2.29 2o1yA1 GLU 133 HB3 -0.07 -0.01 -0.00 -0.04 1.99 1.87 2o1yA1 GLU 133 HG2 -0.04 0.04 0.04 -0.04 2.34 2.34 2o1yA1 GLU 133 HG3 -0.04 0.00 0.03 -0.04 2.34 2.28 2o1yA1 LEU 134 H -0.13 0.41 -0.17 -0.55 8.37 7.93 2o1yA1 LEU 134 HA -0.19 0.01 0.36 -0.75 4.35 3.78 2o1yA1 LEU 134 HB2 -0.22 -0.03 0.09 -0.04 1.64 1.45 2o1yA1 LEU 134 HB3 -0.23 0.10 0.09 -0.04 1.64 1.57 2o1yA1 LEU 134 HG -0.80 0.05 -0.33 -0.04 1.64 0.52 2o1yA1 LEU 134 HD13 -0.28 -0.02 0.01 -0.04 0.93 0.60 2o1yA1 LEU 134 HD23 -0.21 -0.01 -0.05 -0.04 0.89 0.58 2o1yA1 PHE 135 H -0.05 0.22 -1.09 -0.55 8.34 6.87 2o1yA1 PHE 135 HA -0.17 0.10 0.81 -0.75 4.62 4.61 2o1yA1 PHE 135 HB2 -0.25 0.20 0.11 -0.04 3.15 3.18 2o1yA1 PHE 135 HB3 -0.22 -0.06 0.09 -0.04 3.06 2.82 2o1yA1 PHE 135 HD2 -0.33 0.16 0.01 -0.04 7.28 7.08 2o1yA1 PHE 135 HE2 -0.66 -0.16 -0.14 -0.04 7.38 6.39 2o1yA1 PHE 135 HZ 0.02 -0.09 -0.16 -0.04 7.32 7.06 2o1yA1 ARG 136 H -0.03 0.45 -0.07 -0.55 8.46 8.25 2o1yA1 ARG 136 HA 0.03 -0.01 0.43 -0.75 4.34 4.04 2o1yA1 ARG 136 HB2 -0.00 -0.08 0.10 -0.04 1.90 1.87 2o1yA1 ARG 136 HB3 -0.03 0.32 0.32 -0.04 1.80 2.36 2o1yA1 ARG 136 HG2 -0.02 -0.02 -0.16 -0.04 1.67 1.43 2o1yA1 ARG 136 HG3 -0.00 -0.06 -0.20 -0.04 1.67 1.37 2o1yA1 ARG 136 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2o1yA1 ARG 136 HD3 -0.02 0.00 0.02 -0.04 3.22 3.19 2o1yA1 ASP 137 H -0.05 0.17 -0.21 -0.55 8.40 7.77 2o1yA1 ASP 137 HA -0.02 0.02 0.51 -0.75 4.63 4.40 2o1yA1 ASP 137 HB2 -0.07 0.04 0.12 -0.04 2.71 2.75 2o1yA1 ASP 137 HB3 -0.05 -0.05 0.07 -0.04 2.70 2.63 2o1yA1 GLY 138 H 0.01 0.42 0.17 -0.55 8.43 8.48 2o1yA1 GLY 138 HA2 0.05 0.01 0.31 -0.51 4.01 3.88 2o1yA1 GLY 138 HA3 -0.02 -0.05 0.33 -0.51 4.01 3.76 2o1yA1 VAL 139 H -0.41 0.14 0.16 -0.55 8.24 7.58 2o1yA1 VAL 139 HA -0.37 0.21 0.84 -0.75 4.13 4.06 2o1yA1 VAL 139 HB -3.39 -0.06 0.03 -0.04 2.12 -1.34 2o1yA1 VAL 139 HG13 -0.72 -0.04 -0.08 -0.04 0.97 0.10 2o1yA1 VAL 139 HG23 -0.55 0.03 -0.23 -0.04 0.95 0.16 2o1yA1 ASN 140 H -0.37 0.27 0.12 -0.55 8.53 8.00 2o1yA1 ASN 140 HA -1.02 0.17 0.71 -0.75 4.76 3.86 2o1yA1 ASN 140 HB2 -0.75 -0.02 0.08 -0.04 2.88 2.15 2o1yA1 ASN 140 HB3 -0.47 0.19 -0.20 -0.04 2.79 2.26 2o1yA1 ASN 140 HD21 -0.15 0.07 -0.02 -0.04 7.03 6.89 2o1yA1 ASN 140 HD22 -0.11 0.05 0.00 -0.04 7.74 7.65 2o1yA1 TRP 141 H -1.32 0.27 0.12 -0.55 7.97 6.49 2o1yA1 TRP 141 HA -0.04 0.03 0.35 -0.75 4.62 4.21 2o1yA1 TRP 141 HB2 0.15 0.07 -0.02 -0.04 3.23 3.38 2o1yA1 TRP 141 HB3 0.28 0.02 0.13 -0.04 3.23 3.61 2o1yA1 TRP 141 HD1 -0.24 -0.01 0.02 -0.04 7.22 6.95 2o1yA1 TRP 141 HE1 -0.05 0.08 0.02 -0.04 10.20 10.20 2o1yA1 TRP 141 HE3 0.12 -0.05 0.04 -0.04 7.59 7.66 2o1yA1 TRP 141 HZ2 0.06 0.04 0.02 -0.04 7.44 7.52 2o1yA1 TRP 141 HZ3 0.12 0.10 0.03 -0.04 7.13 7.34 2o1yA1 TRP 141 HH2 0.10 0.06 0.03 -0.04 7.19 7.34 2o1yA1 GLY 142 H 0.09 0.08 -0.39 -0.55 8.43 7.66 2o1yA1 GLY 142 HA2 0.08 0.04 0.36 -0.51 4.01 3.99 2o1yA1 GLY 142 HA3 0.02 0.09 0.29 -0.51 4.01 3.90 2o1yA1 ARG 143 H -0.14 0.17 -0.00 -0.55 8.46 7.94 2o1yA1 ARG 143 HA -0.28 0.06 0.36 -0.75 4.34 3.72 2o1yA1 ARG 143 HB2 -0.21 -0.09 0.18 -0.04 1.90 1.74 2o1yA1 ARG 143 HB3 -0.44 0.03 -0.04 -0.04 1.80 1.31 2o1yA1 ARG 143 HG2 -0.64 0.38 0.13 -0.04 1.67 1.51 2o1yA1 ARG 143 HG3 -0.36 -0.11 0.08 -0.04 1.67 1.24 2o1yA1 ARG 143 HD2 -0.20 -0.17 0.04 -0.04 3.22 2.84 2o1yA1 ARG 143 HD3 -0.22 0.16 0.03 -0.04 3.22 3.15 2o1yA1 ILE 144 H 0.04 0.37 -0.43 -0.55 8.25 7.68 2o1yA1 ILE 144 HA 0.66 0.05 0.33 -0.75 4.18 4.48 2o1yA1 ILE 144 HB 0.05 0.19 0.22 -0.04 1.89 2.30 2o1yA1 ILE 144 HG12 0.13 0.05 -0.08 -0.04 1.49 1.55 2o1yA1 ILE 144 HG13 0.00 0.05 -0.35 -0.04 1.21 0.87 2o1yA1 ILE 144 HG23 0.18 -0.03 -0.10 -0.04 0.93 0.93 2o1yA1 ILE 144 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 2o1yA1 VAL 145 H -0.02 0.62 0.09 -0.55 8.24 8.38 2o1yA1 VAL 145 HA -0.26 -0.04 0.43 -0.75 4.13 3.50 2o1yA1 VAL 145 HB -0.03 0.10 0.09 -0.04 2.12 2.23 2o1yA1 VAL 145 HG13 -0.07 -0.01 -0.18 -0.04 0.97 0.67 2o1yA1 VAL 145 HG23 -0.04 -0.03 0.04 -0.04 0.95 0.88 2o1yA1 ALA 146 H -0.25 0.69 -0.04 -0.55 8.40 8.25 2o1yA1 ALA 146 HA -2.03 -0.04 0.30 -0.75 4.34 1.82 2o1yA1 ALA 146 HB3 -0.69 0.00 0.03 -0.04 1.41 0.72 2o1yA1 PHE 147 H 0.07 0.31 -0.86 -0.55 8.34 7.31 2o1yA1 PHE 147 HA 0.08 0.04 0.53 -0.75 4.62 4.52 2o1yA1 PHE 147 HB2 -0.06 -0.01 0.05 -0.04 3.15 3.08 2o1yA1 PHE 147 HB3 0.24 0.29 0.30 -0.04 3.06 3.85 2o1yA1 PHE 147 HD2 0.47 0.04 0.00 -0.04 7.28 7.75 2o1yA1 PHE 147 HE2 0.06 -0.07 -0.09 -0.04 7.38 7.24 2o1yA1 PHE 147 HZ -0.02 -0.08 -0.07 -0.04 7.32 7.10 2o1yA1 PHE 148 H 0.16 0.60 0.17 -0.55 8.34 8.72 2o1yA1 PHE 148 HA -0.91 -0.06 0.34 -0.75 4.62 3.23 2o1yA1 PHE 148 HB2 -0.38 0.15 0.21 -0.04 3.15 3.10 2o1yA1 PHE 148 HB3 -0.72 -0.05 -0.04 -0.04 3.06 2.21 2o1yA1 PHE 148 HD2 -0.13 0.21 0.00 -0.04 7.28 7.32 2o1yA1 PHE 148 HE2 0.17 -0.05 -0.09 -0.04 7.38 7.37 2o1yA1 PHE 148 HZ 0.13 -0.07 -0.05 -0.04 7.32 7.29 2o1yA1 SER 149 H 0.03 0.50 -0.37 -0.55 8.46 8.07 2o1yA1 SER 149 HA 0.38 -0.06 0.34 -0.75 4.49 4.40 2o1yA1 SER 149 HB2 0.32 0.08 0.06 -0.04 3.95 4.37 2o1yA1 SER 149 HB3 0.58 0.10 -0.02 -0.04 3.93 4.54 2o1yA1 PHE 150 H 0.43 0.42 -0.16 -0.55 8.34 8.48 2o1yA1 PHE 150 HA 0.36 -0.02 0.35 -0.75 4.62 4.56 2o1yA1 PHE 150 HB2 0.26 0.03 0.16 -0.04 3.15 3.56 2o1yA1 PHE 150 HB3 0.24 0.21 0.18 -0.04 3.06 3.65 2o1yA1 PHE 150 HD2 0.28 -0.02 -0.01 -0.04 7.28 7.48 2o1yA1 PHE 150 HE2 0.26 0.02 -0.06 -0.04 7.38 7.56 2o1yA1 PHE 150 HZ 0.13 -0.02 -0.07 -0.04 7.32 7.32 2o1yA1 GLY 151 H -0.01 0.38 -0.29 -0.55 8.43 7.97 2o1yA1 GLY 151 HA2 -0.49 -0.01 0.41 -0.51 4.01 3.40 2o1yA1 GLY 151 HA3 -0.17 0.02 0.30 -0.51 4.01 3.65 2o1yA1 GLY 152 H 0.24 0.45 0.02 -0.55 8.43 8.59 2o1yA1 GLY 152 HA2 -0.18 -0.06 0.36 -0.51 4.01 3.61 2o1yA1 GLY 152 HA3 0.12 0.05 0.33 -0.51 4.01 4.00 2o1yA1 ALA 153 H 0.23 0.63 -0.31 -0.55 8.40 8.40 2o1yA1 ALA 153 HA 0.14 0.01 0.41 -0.75 4.34 4.15 2o1yA1 ALA 153 HB3 0.39 0.06 0.07 -0.04 1.41 1.89 2o1yA1 LEU 154 H -0.06 0.47 -0.08 -0.55 8.37 8.16 2o1yA1 LEU 154 HA -0.06 0.06 0.43 -0.75 4.35 4.02 2o1yA1 LEU 154 HB2 -0.28 0.26 0.28 -0.04 1.64 1.86 2o1yA1 LEU 154 HB3 -0.22 -0.14 -0.01 -0.04 1.64 1.24 2o1yA1 LEU 154 HG -0.59 -0.07 0.02 -0.04 1.64 0.96 2o1yA1 LEU 154 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.83 2o1yA1 LEU 154 HD23 -0.04 0.11 0.08 -0.04 0.89 1.00 2o1yA1 CYS 155 H -0.14 0.51 -0.23 -0.55 8.50 8.10 2o1yA1 CYS 155 HA -0.19 -0.06 0.43 -0.75 4.58 4.01 2o1yA1 CYS 155 HB2 -0.17 0.24 0.14 -0.04 2.97 3.13 2o1yA1 CYS 155 HB3 -0.20 -0.08 0.02 -0.04 2.97 2.67 2o1yA1 VAL 156 H -0.10 0.58 -0.03 -0.55 8.24 8.15 2o1yA1 VAL 156 HA -0.19 -0.04 0.37 -0.75 4.13 3.51 2o1yA1 VAL 156 HB 0.01 0.13 0.17 -0.04 2.12 2.39 2o1yA1 VAL 156 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.91 2o1yA1 VAL 156 HG23 -0.02 0.01 0.02 -0.04 0.95 0.93 2o1yA1 GLU 157 H -0.07 0.47 -0.50 -0.55 8.60 7.95 2o1yA1 GLU 157 HA -0.04 0.05 0.49 -0.75 4.29 4.03 2o1yA1 GLU 157 HB2 -0.02 0.16 0.12 -0.04 2.09 2.31 2o1yA1 GLU 157 HB3 -0.08 0.03 0.05 -0.04 1.99 1.95 2o1yA1 GLU 157 HG2 -0.04 -0.04 0.02 -0.04 2.34 2.24 2o1yA1 GLU 157 HG3 0.02 -0.02 0.03 -0.04 2.34 2.32 2o1yA1 SER 158 H -0.15 0.46 -0.08 -0.55 8.46 8.15 2o1yA1 SER 158 HA -0.14 0.08 0.36 -0.75 4.49 4.04 2o1yA1 SER 158 HB2 -0.18 0.12 0.25 -0.04 3.95 4.09 2o1yA1 SER 158 HB3 -0.18 -0.11 -0.22 -0.04 3.93 3.38 2o1yA1 VAL 159 H -0.30 0.68 -0.03 -0.55 8.24 8.04 2o1yA1 VAL 159 HA -0.34 -0.21 0.34 -0.75 4.13 3.17 2o1yA1 VAL 159 HB -1.34 0.07 -0.06 -0.04 2.12 0.75 2o1yA1 VAL 159 HG13 -0.71 -0.04 0.04 -0.04 0.97 0.21 2o1yA1 VAL 159 HG23 -0.69 0.08 0.03 -0.04 0.95 0.33 2o1yA1 ASP 160 H -0.20 0.43 -0.37 -0.55 8.40 7.71 2o1yA1 ASP 160 HA 0.04 -0.01 0.37 -0.75 4.63 4.27 2o1yA1 ASP 160 HB2 -0.03 0.30 0.25 -0.04 2.71 3.18 2o1yA1 ASP 160 HB3 -0.03 0.08 0.03 -0.04 2.70 2.74 2o1yA1 LYS 161 H -0.10 0.39 -0.72 -0.55 8.42 7.44 2o1yA1 LYS 161 HA -0.03 0.13 0.79 -0.75 4.32 4.45 2o1yA1 LYS 161 HB2 -0.09 0.17 0.16 -0.04 1.87 2.07 2o1yA1 LYS 161 HB3 -0.06 -0.10 0.18 -0.04 1.79 1.76 2o1yA1 LYS 161 HG2 -0.03 0.02 0.02 -0.04 1.46 1.43 2o1yA1 LYS 161 HG3 -0.06 0.02 0.00 -0.04 1.46 1.39 2o1yA1 LYS 161 HD2 -0.04 -0.04 0.07 -0.04 1.69 1.64 2o1yA1 LYS 161 HD3 -0.02 -0.02 0.04 -0.04 1.68 1.64 2o1yA1 LYS 161 HE2 -0.11 0.05 0.01 -0.04 2.99 2.90 2o1yA1 LYS 161 HE3 -0.04 -0.05 0.02 -0.04 2.99 2.87 2o1yA1 GLU 162 H -0.08 0.80 -0.27 -0.55 8.60 8.50 2o1yA1 GLU 162 HA -0.10 -0.03 0.40 -0.75 4.29 3.81 2o1yA1 GLU 162 HB2 -0.01 -0.03 0.28 -0.04 2.09 2.28 2o1yA1 GLU 162 HB3 -0.01 -0.06 0.13 -0.04 1.99 2.01 2o1yA1 GLU 162 HG2 -0.02 0.10 -0.27 -0.04 2.34 2.11 2o1yA1 GLU 162 HG3 -0.02 0.19 -0.63 -0.04 2.34 1.83 2o1yA1 MET 163 H -0.13 0.45 -0.32 -0.55 8.47 7.91 2o1yA1 MET 163 HA -0.05 0.20 0.86 -0.75 4.52 4.77 2o1yA1 MET 163 HB2 -0.11 -0.02 0.03 -0.04 2.15 2.01 2o1yA1 MET 163 HB3 -0.07 -0.10 0.12 -0.04 2.03 1.93 2o1yA1 MET 163 HG2 -0.05 0.23 -0.55 -0.04 2.63 2.22 2o1yA1 MET 163 HG3 -0.08 0.07 -0.13 -0.04 2.56 2.39 2o1yA1 MET 163 HE3 -0.07 -0.03 0.04 -0.04 2.10 2.00 2o1yA1 GLN 164 H -0.15 0.27 -0.20 -0.55 8.47 7.84 2o1yA1 GLN 164 HA -0.20 0.04 0.30 -0.75 4.36 3.74 2o1yA1 GLN 164 HB2 -0.05 0.04 -0.07 -0.04 2.15 2.02 2o1yA1 GLN 164 HB3 -0.38 0.05 0.08 -0.04 2.02 1.73 2o1yA1 GLN 164 HG2 -0.50 0.06 -0.03 -0.04 2.40 1.89 2o1yA1 GLN 164 HG3 -0.29 0.04 0.00 -0.04 2.39 2.10 2o1yA1 GLN 164 HE21 0.08 0.07 -0.05 -0.04 6.97 7.02 2o1yA1 GLN 164 HE22 -0.00 0.15 -0.24 -0.04 7.69 7.55 2o1yA1 VAL 165 H -0.02 0.12 -0.61 -0.55 8.24 7.18 2o1yA1 VAL 165 HA 0.00 0.04 0.27 -0.75 4.13 3.68 2o1yA1 VAL 165 HB -0.02 0.03 -0.01 -0.04 2.12 2.07 2o1yA1 VAL 165 HG13 -0.05 0.00 -0.17 -0.04 0.97 0.71 2o1yA1 VAL 165 HG23 0.03 0.01 0.01 -0.04 0.95 0.96 2o1yA1 LEU 166 H -0.11 0.68 -0.50 -0.55 8.37 7.90 2o1yA1 LEU 166 HA -0.20 0.03 0.40 -0.75 4.35 3.84 2o1yA1 LEU 166 HB2 -0.15 0.22 0.09 -0.04 1.64 1.75 2o1yA1 LEU 166 HB3 -0.21 -0.07 -0.11 -0.04 1.64 1.21 2o1yA1 LEU 166 HG -0.11 0.03 -0.04 -0.04 1.64 1.48 2o1yA1 LEU 166 HD13 -0.12 -0.01 -0.19 -0.04 0.93 0.58 2o1yA1 LEU 166 HD23 -0.19 -0.02 -0.10 -0.04 0.89 0.53 2o1yA1 VAL 167 H -0.15 0.36 -0.06 -0.55 8.24 7.84 2o1yA1 VAL 167 HA -0.18 -0.03 0.29 -0.75 4.13 3.46 2o1yA1 VAL 167 HB -0.09 0.05 0.08 -0.04 2.12 2.11 2o1yA1 VAL 167 HG13 -0.11 -0.01 -0.13 -0.04 0.97 0.68 2o1yA1 VAL 167 HG23 -0.18 -0.04 0.12 -0.04 0.95 0.81 2o1yA1 SER 168 H -0.10 0.27 -0.37 -0.55 8.46 7.71 2o1yA1 SER 168 HA -0.09 -0.00 0.33 -0.75 4.49 3.97 2o1yA1 SER 168 HB2 -0.05 -0.01 0.06 -0.04 3.95 3.91 2o1yA1 SER 168 HB3 -0.10 0.16 0.07 -0.04 3.93 4.02 2o1yA1 ARG 169 H -0.25 0.45 -0.21 -0.55 8.46 7.90 2o1yA1 ARG 169 HA -0.41 0.03 0.49 -0.75 4.34 3.69 2o1yA1 ARG 169 HB2 -0.56 0.09 0.26 -0.04 1.90 1.65 2o1yA1 ARG 169 HB3 -1.17 -0.05 0.04 -0.04 1.80 0.58 2o1yA1 ARG 169 HG2 -0.27 -0.04 0.03 -0.04 1.67 1.35 2o1yA1 ARG 169 HG3 -0.25 0.11 0.10 -0.04 1.67 1.60 2o1yA1 ARG 169 HD2 -0.17 0.01 -0.00 -0.04 3.22 3.01 2o1yA1 ARG 169 HD3 -0.43 -0.01 0.01 -0.04 3.22 2.76 2o1yA1 ILE 170 H -0.53 0.38 0.02 -0.55 8.25 7.56 2o1yA1 ILE 170 HA -0.29 -0.03 0.30 -0.75 4.18 3.41 2o1yA1 ILE 170 HB -0.33 0.02 -0.00 -0.04 1.89 1.54 2o1yA1 ILE 170 HG12 -0.26 -0.07 0.01 -0.04 1.49 1.13 2o1yA1 ILE 170 HG13 -0.38 -0.01 0.00 -0.04 1.21 0.78 2o1yA1 ILE 170 HG23 -0.20 0.04 -0.14 -0.04 0.93 0.58 2o1yA1 ILE 170 HD13 -0.34 -0.01 -0.02 -0.04 0.88 0.47 2o1yA1 ALA 171 H -0.20 0.48 -0.82 -0.55 8.40 7.32 2o1yA1 ALA 171 HA -0.03 -0.03 0.40 -0.75 4.34 3.92 2o1yA1 ALA 171 HB3 -0.07 0.10 0.02 -0.04 1.41 1.42 2o1yA1 ALA 172 H -0.10 0.69 0.09 -0.55 8.40 8.53 2o1yA1 ALA 172 HA 0.08 -0.01 0.56 -0.75 4.34 4.22 2o1yA1 ALA 172 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 2o1yA1 TRP 173 H 0.13 0.57 -0.16 -0.55 7.97 7.96 2o1yA1 TRP 173 HA 0.27 0.05 0.37 -0.75 4.62 4.56 2o1yA1 TRP 173 HB2 0.15 0.10 0.06 -0.04 3.23 3.50 2o1yA1 TRP 173 HB3 0.64 -0.02 -0.02 -0.04 3.23 3.78 2o1yA1 TRP 173 HD1 0.16 0.00 -0.13 -0.04 7.22 7.21 2o1yA1 TRP 173 HE1 0.11 0.03 -0.02 -0.04 10.20 10.27 2o1yA1 TRP 173 HE3 -0.19 0.02 -0.08 -0.04 7.59 7.31 2o1yA1 TRP 173 HZ2 0.10 0.07 -0.01 -0.04 7.44 7.56 2o1yA1 TRP 173 HZ3 -0.05 0.00 -0.17 -0.04 7.13 6.87 2o1yA1 TRP 173 HH2 0.05 0.23 -0.23 -0.04 7.19 7.19 2o1yA1 MET 174 H 0.33 0.45 -0.39 -0.55 8.47 8.31 2o1yA1 MET 174 HA 0.46 0.07 0.48 -0.75 4.52 4.77 2o1yA1 MET 174 HB2 0.14 0.24 0.21 -0.04 2.15 2.70 2o1yA1 MET 174 HB3 0.11 -0.07 -0.01 -0.04 2.03 2.02 2o1yA1 MET 174 HG2 0.14 -0.05 -0.00 -0.04 2.63 2.67 2o1yA1 MET 174 HG3 0.44 -0.00 -0.00 -0.04 2.56 2.96 2o1yA1 MET 174 HE3 -0.30 -0.01 0.05 -0.04 2.10 1.80 2o1yA1 ALA 175 H 0.18 0.50 -0.03 -0.55 8.40 8.50 2o1yA1 ALA 175 HA 0.16 -0.07 0.28 -0.75 4.34 3.95 2o1yA1 ALA 175 HB3 0.11 0.03 0.12 -0.04 1.41 1.63 2o1yA1 THR 176 H 0.26 0.21 -1.00 -0.55 8.28 7.20 2o1yA1 THR 176 HA 0.13 0.09 0.55 -0.75 4.39 4.41 2o1yA1 THR 176 HB 0.28 0.19 0.11 -0.04 4.32 4.86 2o1yA1 THR 176 HG23 0.28 0.02 -0.15 -0.04 1.22 1.34 2o1yA1 TYR 177 H 0.33 0.44 0.01 -0.55 8.29 8.52 2o1yA1 TYR 177 HA 0.05 0.12 0.49 -0.75 4.56 4.46 2o1yA1 TYR 177 HB2 -0.04 0.12 0.14 -0.04 3.06 3.24 2o1yA1 TYR 177 HB3 -0.02 0.01 0.07 -0.04 2.98 3.00 2o1yA1 TYR 177 HD2 -0.31 -0.04 -0.14 -0.04 7.15 6.61 2o1yA1 TYR 177 HE2 -0.52 0.07 -0.04 -0.04 6.85 6.32 2o1yA1 LEU 178 H 0.24 0.86 -0.01 -0.55 8.37 8.91 2o1yA1 LEU 178 HA 0.14 0.08 0.38 -0.75 4.35 4.19 2o1yA1 LEU 178 HB2 0.22 0.14 -0.04 -0.04 1.64 1.92 2o1yA1 LEU 178 HB3 0.29 -0.11 -0.09 -0.04 1.64 1.69 2o1yA1 LEU 178 HG 0.32 0.07 -0.07 -0.04 1.64 1.92 2o1yA1 LEU 178 HD13 -0.02 -0.00 -0.16 -0.04 0.93 0.71 2o1yA1 LEU 178 HD23 0.57 -0.02 -0.03 -0.04 0.89 1.36 2o1yA1 ASN 179 H 0.11 0.31 -0.68 -0.55 8.53 7.73 2o1yA1 ASN 179 HA 0.08 0.00 0.79 -0.75 4.76 4.88 2o1yA1 ASN 179 HB2 0.11 -0.08 0.07 -0.04 2.88 2.94 2o1yA1 ASN 179 HB3 0.08 0.22 0.12 -0.04 2.79 3.17 2o1yA1 ASN 179 HD21 0.06 0.08 0.04 -0.04 7.03 7.17 2o1yA1 ASN 179 HD22 0.04 -0.07 0.03 -0.04 7.74 7.69 2o1yA1 ASP 180 H -0.03 0.12 -0.44 -0.55 8.40 7.50 2o1yA1 ASP 180 HA -0.08 0.18 0.85 -0.75 4.63 4.83 2o1yA1 ASP 180 HB2 -0.05 0.01 0.03 -0.04 2.71 2.66 2o1yA1 ASP 180 HB3 -0.06 0.28 0.12 -0.04 2.70 3.01 2o1yA1 HIS 181 H -0.12 0.02 0.07 -0.55 8.41 7.84 2o1yA1 HIS 181 HA -0.26 0.19 0.71 -0.75 4.63 4.52 2o1yA1 HIS 181 HB2 -1.25 -0.05 -0.12 -0.04 3.26 1.81 2o1yA1 HIS 181 HB3 -0.84 -0.03 0.01 -0.04 3.20 2.29 2o1yA1 HIS 181 HD2 -0.24 -0.05 0.14 -0.04 6.97 6.77 2o1yA1 HIS 181 HE1 -0.06 -0.01 -0.00 -0.04 7.75 7.63 2o1yA1 LEU 182 H -0.03 -0.10 -0.01 -0.55 8.37 7.69 2o1yA1 LEU 182 HA 0.01 0.20 0.70 -0.75 4.35 4.50 2o1yA1 LEU 182 HB2 0.06 0.02 0.14 -0.04 1.64 1.82 2o1yA1 LEU 182 HB3 0.05 -0.10 -0.00 -0.04 1.64 1.55 2o1yA1 LEU 182 HG -0.38 0.44 -0.34 -0.04 1.64 1.32 2o1yA1 LEU 182 HD13 -0.15 -0.00 -0.19 -0.04 0.93 0.54 2o1yA1 LEU 182 HD23 -0.30 -0.02 -0.03 -0.04 0.89 0.50 2o1yA1 GLU 183 H 0.05 0.46 0.22 -0.55 8.60 8.78 2o1yA1 GLU 183 HA 0.02 -0.07 0.40 -0.75 4.29 3.88 2o1yA1 GLU 183 HB2 0.03 -0.00 0.16 -0.04 2.09 2.24 2o1yA1 GLU 183 HB3 0.01 0.07 -0.01 -0.04 1.99 2.03 2o1yA1 GLU 183 HG2 0.14 0.06 0.10 -0.04 2.34 2.60 2o1yA1 GLU 183 HG3 0.08 0.04 0.10 -0.04 2.34 2.51 2o1yA1 PRO 184 HA -0.06 0.06 0.29 -0.51 4.44 4.22 2o1yA1 PRO 184 HB2 -0.06 0.07 -0.19 -0.04 2.28 2.06 2o1yA1 PRO 184 HB3 -0.09 0.07 -0.01 -0.04 2.02 1.96 2o1yA1 PRO 184 HG2 -0.07 0.13 -0.17 -0.04 2.03 1.88 2o1yA1 PRO 184 HG3 -0.05 0.09 -0.05 -0.04 2.03 1.97 2o1yA1 PRO 184 HD2 -0.01 -0.06 -0.43 -0.04 3.68 3.14 2o1yA1 PRO 184 HD3 -0.01 0.16 -0.09 -0.04 3.65 3.67 2o1yA1 TRP 185 H 0.14 0.32 -0.60 -0.55 7.97 7.28 2o1yA1 TRP 185 HA -0.09 0.13 0.54 -0.75 4.62 4.44 2o1yA1 TRP 185 HB2 -0.11 0.03 0.07 -0.04 3.23 3.17 2o1yA1 TRP 185 HB3 -0.12 -0.07 -0.04 -0.04 3.23 2.97 2o1yA1 TRP 185 HD1 -0.09 0.04 -0.11 -0.04 7.22 7.02 2o1yA1 TRP 185 HE1 -0.07 0.03 -0.04 -0.04 10.20 10.09 2o1yA1 TRP 185 HE3 -0.13 -0.10 -0.19 -0.04 7.59 7.13 2o1yA1 TRP 185 HZ2 -0.09 -0.03 0.07 -0.04 7.44 7.35 2o1yA1 TRP 185 HZ3 -0.23 -0.05 -0.02 -0.04 7.13 6.78 2o1yA1 TRP 185 HH2 -0.16 -0.01 0.07 -0.04 7.19 7.05 2o1yA1 ILE 186 H 0.07 0.70 0.08 -0.55 8.25 8.55 2o1yA1 ILE 186 HA -0.02 0.06 0.32 -0.75 4.18 3.78 2o1yA1 ILE 186 HB -0.29 0.06 0.00 -0.04 1.89 1.62 2o1yA1 ILE 186 HG12 -2.28 -0.11 -0.13 -0.04 1.49 -1.07 2o1yA1 ILE 186 HG13 -0.58 0.02 -0.12 -0.04 1.21 0.49 2o1yA1 ILE 186 HG23 -0.49 0.02 -0.10 -0.04 0.93 0.33 2o1yA1 ILE 186 HD13 -0.16 0.02 -0.07 -0.04 0.88 0.62 2o1yA1 GLN 187 H -0.08 0.54 -0.49 -0.55 8.47 7.88 2o1yA1 GLN 187 HA -0.12 -0.07 0.60 -0.75 4.36 4.02 2o1yA1 GLN 187 HB2 -0.08 0.12 0.05 -0.04 2.15 2.21 2o1yA1 GLN 187 HB3 -0.08 0.14 -0.04 -0.04 2.02 2.00 2o1yA1 GLN 187 HG2 -0.06 -0.11 0.10 -0.04 2.40 2.29 2o1yA1 GLN 187 HG3 -0.04 -0.02 0.02 -0.04 2.39 2.31 2o1yA1 GLN 187 HE21 -0.04 -0.00 0.00 -0.04 6.97 6.89 2o1yA1 GLN 187 HE22 -0.04 0.03 0.02 -0.04 7.69 7.65 2o1yA1 GLU 188 H -0.07 0.56 -0.46 -0.55 8.60 8.08 2o1yA1 GLU 188 HA -0.11 0.15 0.86 -0.75 4.29 4.45 2o1yA1 GLU 188 HB2 -0.33 0.17 0.24 -0.04 2.09 2.13 2o1yA1 GLU 188 HB3 -0.40 -0.04 0.11 -0.04 1.99 1.62 2o1yA1 GLU 188 HG2 -0.19 -0.04 0.13 -0.04 2.34 2.20 2o1yA1 GLU 188 HG3 -0.21 0.03 0.01 -0.04 2.34 2.13 2o1yA1 ASN 189 H 0.02 0.14 -0.26 -0.55 8.53 7.88 2o1yA1 ASN 189 HA 0.13 0.25 0.86 -0.75 4.76 5.25 2o1yA1 ASN 189 HB2 0.53 -0.05 0.17 -0.04 2.88 3.48 2o1yA1 ASN 189 HB3 0.33 0.06 0.01 -0.04 2.79 3.14 2o1yA1 ASN 189 HD21 0.26 -0.03 -0.07 -0.04 7.03 7.14 2o1yA1 ASN 189 HD22 0.28 -0.11 -0.25 -0.04 7.74 7.63 2o1yA1 GLY 190 H 0.01 0.15 -0.23 -0.55 8.43 7.81 2o1yA1 GLY 190 HA2 0.01 0.04 0.25 -0.51 4.01 3.80 2o1yA1 GLY 190 HA3 0.05 0.12 0.55 -0.51 4.01 4.22 2o1yA1 GLY 191 H -0.08 0.21 0.16 -0.55 8.43 8.18 2o1yA1 GLY 191 HA2 -0.46 0.13 0.24 -0.51 4.01 3.42 2o1yA1 GLY 191 HA3 -0.22 -0.10 0.38 -0.51 4.01 3.55 2o1yA1 TRP 192 H -0.31 0.10 0.21 -0.55 7.97 7.42 2o1yA1 TRP 192 HA 0.14 0.16 0.64 -0.75 4.62 4.81 2o1yA1 TRP 192 HB2 0.08 -0.01 0.08 -0.04 3.23 3.34 2o1yA1 TRP 192 HB3 0.08 -0.00 0.10 -0.04 3.23 3.37 2o1yA1 TRP 192 HD1 0.06 0.03 0.10 -0.04 7.22 7.37 2o1yA1 TRP 192 HE1 0.07 -0.01 0.02 -0.04 10.20 10.23 2o1yA1 TRP 192 HE3 -0.07 0.01 -0.02 -0.04 7.59 7.47 2o1yA1 TRP 192 HZ2 0.10 -0.06 -0.02 -0.04 7.44 7.42 2o1yA1 TRP 192 HZ3 0.02 0.06 -0.05 -0.04 7.13 7.12 2o1yA1 TRP 192 HH2 0.17 0.05 -0.04 -0.04 7.19 7.33 2o1yA1 ASP 193 H 0.24 0.09 0.10 -0.55 8.40 8.28 2o1yA1 ASP 193 HA 0.15 -0.04 0.33 -0.75 4.63 4.31 2o1yA1 ASP 193 HB2 0.12 -0.07 0.14 -0.04 2.71 2.86 2o1yA1 ASP 193 HB3 0.08 0.22 0.04 -0.04 2.70 3.00 2o1yA1 THR 194 H 0.12 0.24 -0.95 -0.55 8.28 7.14 2o1yA1 THR 194 HA 0.01 0.11 0.53 -0.75 4.39 4.28 2o1yA1 THR 194 HB 0.08 -0.02 -0.01 -0.04 4.32 4.34 2o1yA1 THR 194 HG23 -0.00 -0.02 0.02 -0.04 1.22 1.18 2o1yA1 PHE 195 H 0.26 0.29 0.09 -0.55 8.34 8.43 2o1yA1 PHE 195 HA -0.16 0.04 0.42 -0.75 4.62 4.17 2o1yA1 PHE 195 HB2 0.18 0.04 0.16 -0.04 3.15 3.50 2o1yA1 PHE 195 HB3 0.19 -0.03 0.16 -0.04 3.06 3.34 2o1yA1 PHE 195 HD2 0.08 -0.06 -0.08 -0.04 7.28 7.18 2o1yA1 PHE 195 HE2 -0.01 -0.02 -0.17 -0.04 7.38 7.15 2o1yA1 PHE 195 HZ -0.02 0.06 -0.04 -0.04 7.32 7.28 2o1yA1 VAL 196 H 0.19 0.49 -0.29 -0.55 8.24 8.07 2o1yA1 VAL 196 HA -0.11 0.04 0.31 -0.75 4.13 3.63 2o1yA1 VAL 196 HB 0.05 0.17 -0.15 -0.04 2.12 2.15 2o1yA1 VAL 196 HG13 0.02 0.00 -0.22 -0.04 0.97 0.73 2o1yA1 VAL 196 HG23 0.21 -0.06 -0.21 -0.04 0.95 0.85 2o1yA1 GLU 197 H -0.03 0.23 -0.65 -0.55 8.60 7.60 2o1yA1 GLU 197 HA -0.05 0.06 0.61 -0.75 4.29 4.16 2o1yA1 GLU 197 HB2 -0.00 0.15 0.16 -0.04 2.09 2.35 2o1yA1 GLU 197 HB3 -0.04 0.07 0.12 -0.04 1.99 2.10 2o1yA1 GLU 197 HG2 -0.03 0.01 0.09 -0.04 2.34 2.36 2o1yA1 GLU 197 HG3 -0.03 -0.03 0.13 -0.04 2.34 2.37 2o1yA1 LEU 198 H -0.18 0.10 -0.57 -0.55 8.37 7.17 2o1yA1 LEU 198 HA -0.12 0.24 0.95 -0.75 4.35 4.67 2o1yA1 LEU 198 HB2 -0.33 0.16 0.10 -0.04 1.64 1.53 2o1yA1 LEU 198 HB3 -0.13 -0.06 0.06 -0.04 1.64 1.47 2o1yA1 LEU 198 HG -0.13 0.08 0.03 -0.04 1.64 1.58 2o1yA1 LEU 198 HD13 -0.32 -0.01 -0.07 -0.04 0.93 0.50 2o1yA1 LEU 198 HD23 -0.16 -0.02 -0.02 -0.04 0.89 0.65 2o1yA1 TYR 199 H -0.28 0.30 0.12 -0.55 8.29 7.88 2o1yA1 TYR 199 HA -0.23 0.22 0.79 -0.75 4.56 4.59 2o1yA1 TYR 199 HB2 -0.62 -0.03 0.18 -0.04 3.06 2.55 2o1yA1 TYR 199 HB3 -0.27 -0.02 0.20 -0.04 2.98 2.85 2o1yA1 TYR 199 HD2 -0.18 -0.07 -0.13 -0.04 7.15 6.72 2o1yA1 TYR 199 HE2 -0.03 0.02 -0.04 -0.04 6.85 6.76 2o1yA1 GLY 200 H -0.18 0.32 -0.51 -0.55 8.43 7.51 2o1yA1 GLY 200 HA2 -0.14 0.19 0.87 -0.51 4.01 4.42 2o1yA1 GLY 200 HA3 -0.14 0.06 0.24 -0.51 4.01 3.67 2o1yA1 ASN 201 H -0.06 0.15 0.07 -0.55 8.53 8.15 2o1yA1 ASN 201 HA -0.05 0.12 0.35 -0.75 4.76 4.43 2o1yA1 ASN 201 HB2 -0.03 -0.09 0.18 -0.04 2.88 2.90 2o1yA1 ASN 201 HB3 -0.03 0.11 0.08 -0.04 2.79 2.91 2o1yA1 ASN 201 HD21 -0.02 0.03 0.01 -0.04 7.03 7.02 2o1yA1 ASN 201 HD22 -0.01 0.06 0.00 -0.04 7.74 7.74 2o1yA1 ASN 202 H -0.03 0.12 0.04 -0.55 8.53 8.11 2o1yA1 ASN 202 HA -0.03 0.05 0.33 -0.75 4.76 4.36 2o1yA1 ASN 202 HB2 -0.02 0.02 0.13 -0.04 2.88 2.97 2o1yA1 ASN 202 HB3 -0.02 -0.01 0.07 -0.04 2.79 2.79 2o1yA1 ASN 202 HD21 -0.02 -0.03 0.08 -0.04 7.03 7.02 2o1yA1 ASN 202 HD22 -0.02 0.04 -0.03 -0.04 7.74 7.69 2o1yA1 ALA 203 H -0.06 -0.06 -1.03 -0.55 8.40 6.70 2o1yA1 ALA 203 HA -0.06 0.06 0.48 -0.75 4.34 4.06 2o1yA1 ALA 203 HB3 -0.10 0.07 -0.19 -0.04 1.41 1.15 2o1yA1 ALA 204 H -0.09 0.95 0.33 -0.55 8.40 9.05 2o1yA1 ALA 204 HA -0.11 0.02 0.41 -0.75 4.34 3.91 2o1yA1 ALA 204 HB3 -0.08 -0.01 0.07 -0.04 1.41 1.35 2o1yA1 ALA 205 H -0.05 0.42 -0.16 -0.55 8.40 8.06 2o1yA1 ALA 205 HA -0.03 0.02 0.39 -0.75 4.34 3.96 2o1yA1 ALA 205 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 2o1yA1 GLU 206 H -0.04 0.37 -0.32 -0.55 8.60 8.06 2o1yA1 GLU 206 HA -0.02 -0.03 0.40 -0.75 4.29 3.88 2o1yA1 GLU 206 HB2 -0.03 -0.02 0.18 -0.04 2.09 2.18 2o1yA1 GLU 206 HB3 -0.04 0.18 0.33 -0.04 1.99 2.41 2o1yA1 GLU 206 HG2 -0.03 0.00 0.03 -0.04 2.34 2.30 2o1yA1 GLU 206 HG3 -0.03 0.01 -0.35 -0.04 2.34 1.93 2o1yA1 SER 207 H -0.05 0.67 -0.14 -0.55 8.46 8.39 2o1yA1 SER 207 HA -0.04 -0.01 0.43 -0.75 4.49 4.11 2o1yA1 SER 207 HB2 -0.08 0.08 0.15 -0.04 3.95 4.07 2o1yA1 SER 207 HB3 -0.07 0.12 0.19 -0.04 3.93 4.13 2o1yA1 ARG 208 H -0.04 0.47 -0.09 -0.55 8.46 8.25 2o1yA1 ARG 208 HA -0.02 -0.06 0.39 -0.75 4.34 3.90 2o1yA1 ARG 208 HB2 -0.02 0.14 0.15 -0.04 1.90 2.13 2o1yA1 ARG 208 HB3 -0.01 -0.06 0.04 -0.04 1.80 1.73 2o1yA1 ARG 208 HG2 -0.04 0.01 0.11 -0.04 1.67 1.71 2o1yA1 ARG 208 HG3 -0.03 -0.01 0.02 -0.04 1.67 1.61 2o1yA1 ARG 208 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 2o1yA1 ARG 208 HD3 -0.02 -0.04 0.03 -0.04 3.22 3.14 2o1yA1 LYS 209 H -0.02 0.57 -0.18 -0.55 8.42 8.24 2o1yA1 LYS 209 HA -0.01 -0.04 0.30 -0.75 4.32 3.82 2o1yA1 LYS 209 HB2 -0.02 0.06 0.17 -0.04 1.87 2.04 2o1yA1 LYS 209 HB3 -0.01 0.09 0.13 -0.04 1.79 1.95 2o1yA1 LYS 209 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.39 2o1yA1 LYS 209 HG3 -0.01 -0.02 -0.02 -0.04 1.46 1.37 2o1yA1 LYS 209 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 2o1yA1 LYS 209 HD3 -0.01 0.02 0.11 -0.04 1.68 1.76 2o1yA1 LYS 209 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.93 2o1yA1 LYS 209 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2o1yA1 GLY 210 H -0.01 0.41 -0.27 -0.55 8.43 8.01 2o1yA1 GLY 210 HA2 0.02 0.00 0.45 -0.51 4.01 3.97 2o1yA1 GLY 210 HA3 0.01 0.04 0.38 -0.51 4.01 3.93 2o1yA1 GLN 211 H 0.00 0.44 0.12 -0.55 8.47 8.48 2o1yA1 GLN 211 HA 0.02 -0.05 0.41 -0.75 4.36 3.99 2o1yA1 GLN 211 HB2 -0.00 0.11 0.19 -0.04 2.15 2.41 2o1yA1 GLN 211 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 2o1yA1 GLN 211 HG2 0.01 -0.03 0.02 -0.04 2.40 2.37 2o1yA1 GLN 211 HG3 0.00 -0.01 0.08 -0.04 2.39 2.42 2o1yA1 GLN 211 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.91 2o1yA1 GLN 211 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 2o1yA1 GLU 212 H 0.01 0.53 -0.02 -0.55 8.60 8.57 2o1yA1 GLU 212 HA 0.04 -0.06 0.31 -0.75 4.29 3.83 2o1yA1 GLU 212 HB2 0.01 -0.08 0.05 -0.04 2.09 2.03 2o1yA1 GLU 212 HB3 0.01 0.17 -0.03 -0.04 1.99 2.11 2o1yA1 GLU 212 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.25 2o1yA1 GLU 212 HG3 0.02 0.03 -0.14 -0.04 2.34 2.21 2o1yA1 ARG 213 H 0.04 0.40 -0.85 -0.55 8.46 7.49 2o1yA1 ARG 213 HA 0.04 -0.00 0.62 -0.75 4.34 4.24 2o1yA1 ARG 213 HB2 0.03 0.31 0.36 -0.04 1.90 2.56 2o1yA1 ARG 213 HB3 0.07 -0.12 0.19 -0.04 1.80 1.90 2o1yA1 ARG 213 HG2 -0.03 -0.03 0.07 -0.04 1.67 1.63 2o1yA1 ARG 213 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 2o1yA1 ARG 213 HD2 0.12 -0.01 -0.08 -0.04 3.22 3.21 2o1yA1 ARG 213 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 2o1yA1 LEU 214 H 0.08 0.64 0.24 -0.55 8.37 8.78 2o1yA1 LEU 214 HA 0.19 -0.03 0.41 -0.75 4.35 4.16 2o1yA1 LEU 214 HB2 0.06 0.05 0.14 -0.04 1.64 1.84 2o1yA1 LEU 214 HB3 0.07 -0.01 0.09 -0.04 1.64 1.75 2o1yA1 LEU 214 HG 0.03 -0.00 0.06 -0.04 1.64 1.69 2o1yA1 LEU 214 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 2o1yA1 LEU 214 HD23 0.04 -0.01 0.02 -0.04 0.89 0.89 2o1yA1 GLU 215 H 0.09 0.57 -0.10 -0.55 8.60 8.61 2o1yA1 GLU 215 HA 0.14 -0.04 0.33 -0.75 4.29 3.96 2o1yA1 GLU 215 HB2 0.06 -0.06 0.03 -0.04 2.09 2.08 2o1yA1 GLU 215 HB3 0.07 0.14 -0.01 -0.04 1.99 2.15 2o1yA1 GLU 215 HG2 0.02 0.04 -0.14 -0.04 2.34 2.22 2o1yA1 GLU 215 HG3 -0.00 -0.03 -0.14 -0.04 2.34 2.12 2o1yA1 HIS 216 H 0.19 0.38 -0.42 -0.55 8.41 8.01 2o1yA1 HIS 216 HA 0.10 -0.03 0.41 -0.75 4.63 4.35 2o1yA1 HIS 216 HB2 0.02 0.18 0.28 -0.04 3.26 3.72 2o1yA1 HIS 216 HB3 -0.01 0.03 0.11 -0.04 3.20 3.29 2o1yA1 HIS 216 HD2 0.03 0.01 0.06 -0.04 6.97 7.01 2o1yA1 HIS 216 HE1 -0.07 -0.03 0.02 -0.04 7.75 7.63 2o1yA1 HIS 217 H 0.24 0.56 -0.21 -0.55 8.41 8.46 2o1yA1 HIS 217 HA 0.18 0.01 0.47 -0.75 4.63 4.53 2o1yA1 HIS 217 HB2 0.09 0.20 0.30 -0.04 3.26 3.80 2o1yA1 HIS 217 HB3 0.05 -0.07 0.11 -0.04 3.20 3.25 2o1yA1 HIS 217 HD2 0.06 -0.02 -0.03 -0.04 6.97 6.94 2o1yA1 HIS 217 HE1 0.04 -0.02 -0.02 -0.04 7.75 7.70 2o1yA1 HIS 218 H 0.27 0.33 0.09 -0.55 8.41 8.56 2o1yA1 HIS 218 HA 0.09 -0.03 0.33 -0.75 4.63 4.26 2o1yA1 HIS 218 HB2 0.03 -0.06 0.09 -0.04 3.26 3.29 2o1yA1 HIS 218 HB3 0.06 0.04 0.11 -0.04 3.20 3.36 2o1yA1 HIS 218 HD2 -0.00 -0.03 -0.03 -0.04 6.97 6.86 2o1yA1 HIS 218 HE1 0.05 -0.01 -0.05 -0.04 7.75 7.69 2o1yA1 HIS 219 H 0.00 0.33 -0.67 -0.55 8.41 7.53 2o1yA1 HIS 219 HA -0.49 -0.01 0.41 -0.75 4.63 3.78 2o1yA1 HIS 219 HB2 -0.21 0.14 0.10 -0.04 3.26 3.25 2o1yA1 HIS 219 HB3 -0.23 0.08 0.10 -0.04 3.20 3.11 2o1yA1 HIS 219 HD2 -0.19 0.04 0.07 -0.04 6.97 6.84 2o1yA1 HIS 219 HE1 -0.08 -0.05 -0.01 -0.04 7.75 7.57 2o1yA1 HIS 220 H 0.09 0.50 0.09 -0.55 8.41 8.54 2o1yA1 HIS 220 HA -0.13 -0.02 0.51 -0.75 4.63 4.24 2o1yA1 HIS 220 HB2 -0.07 -0.08 0.15 -0.04 3.26 3.22 2o1yA1 HIS 220 HB3 0.01 0.12 0.26 -0.04 3.20 3.55 2o1yA1 HIS 220 HD2 0.01 -0.02 -0.03 -0.04 6.97 6.89 2o1yA1 HIS 220 HE1 0.02 -0.05 -0.01 -0.04 7.75 7.67 2o1yA1 HIS 221 H 0.09 0.65 -0.29 -0.55 8.41 8.31 2o1yA1 HIS 221 HA -0.27 -0.04 0.12 -0.75 4.63 3.69 2o1yA1 HIS 221 HB2 0.03 -0.06 -0.11 -0.04 3.26 3.09 2o1yA1 HIS 221 HB3 0.06 0.22 0.06 -0.04 3.20 3.49 2o1yA1 HIS 221 HD2 0.05 0.01 0.02 -0.04 6.97 7.00 2o1yA1 HIS 221 HE1 -0.02 -0.03 -0.00 -0.04 7.75 7.65