============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 6 0.900 -11.443 0.281 2.985 -99.200 -91.000 HIS 8 0.900 -4.496 6.877 -2.110 -99.200 -91.000 HIS 22 0.900 5.136 -1.021 -11.027 -99.200 -91.000 TYR 38 0.840 0.645 -3.330 16.269 -99.200 -91.000 PHE 39 1.000 -0.972 -3.414 12.354 -99.200 -91.000 PHE 74 1.000 6.269 10.865 -0.687 -99.200 -91.000 PHE 75 1.000 10.546 4.612 2.549 -99.200 -91.000 TYR 77 0.840 3.405 4.269 -6.153 -99.200 -91.000 TYR 86 0.840 1.733 10.558 -4.948 -99.200 -91.000 TRP 92 1.040 -2.339 3.645 -12.555 -99.200 -91.000 TRP6 92 1.020 -0.306 2.869 -11.642 -99.200 -91.000 PHE 98 1.000 -17.055 -0.715 -7.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b1wA3 GLY 12 HA2 -0.00 -0.04 0.19 -0.51 4.01 3.64 2b1wA3 GLY 12 HA3 -0.00 0.02 0.20 -0.51 4.01 3.71 2b1wA3 ALA 13 H -0.01 0.26 0.04 -0.55 8.40 8.15 2b1wA3 ALA 13 HA -0.02 0.25 0.91 -0.75 4.34 4.73 2b1wA3 ALA 13 HB3 -0.01 0.01 0.15 -0.04 1.41 1.53 2b1wA3 MET 14 H -0.05 0.23 -0.41 -0.55 8.47 7.69 2b1wA3 MET 14 HA -0.12 0.07 0.41 -0.75 4.52 4.12 2b1wA3 MET 14 HB2 -0.12 0.03 -0.05 -0.04 2.15 1.98 2b1wA3 MET 14 HB3 -0.08 0.30 0.19 -0.04 2.03 2.40 2b1wA3 MET 14 HG2 -0.27 -0.15 -0.21 -0.04 2.63 1.96 2b1wA3 MET 14 HG3 -0.41 -0.06 0.10 -0.04 2.56 2.15 2b1wA3 MET 14 HE3 -0.02 0.03 -0.05 -0.04 2.10 2.02 2b1wA3 GLU 15 H -0.03 0.45 -1.09 -0.55 8.60 7.38 2b1wA3 GLU 15 HA -0.00 0.07 0.32 -0.75 4.29 3.92 2b1wA3 GLU 15 HB2 -0.00 0.03 -0.20 -0.04 2.09 1.88 2b1wA3 GLU 15 HB3 0.02 0.08 0.10 -0.04 1.99 2.14 2b1wA3 GLU 15 HG2 0.02 0.01 -0.03 -0.04 2.34 2.30 2b1wA3 GLU 15 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 2b1wA3 SER 16 H 0.01 0.15 0.35 -0.55 8.46 8.43 2b1wA3 SER 16 HA 0.08 0.15 0.62 -0.75 4.49 4.58 2b1wA3 SER 16 HB2 0.07 0.05 0.18 -0.04 3.95 4.21 2b1wA3 SER 16 HB3 0.04 0.06 -0.13 -0.04 3.93 3.86 2b1wA3 HIS 17 H -0.08 0.41 0.13 -0.55 8.41 8.32 2b1wA3 HIS 17 HA -0.02 -0.05 0.39 -0.75 4.63 4.20 2b1wA3 HIS 17 HB2 0.03 0.31 0.06 -0.04 3.26 3.62 2b1wA3 HIS 17 HB3 0.01 -0.11 0.20 -0.04 3.20 3.27 2b1wA3 HIS 17 HD2 -0.02 -0.08 -0.05 -0.04 6.97 6.78 2b1wA3 HIS 17 HE1 -0.01 0.02 -0.05 -0.04 7.75 7.67 2b1wA3 PRO 18 HA 0.11 0.29 0.35 -0.51 4.44 4.67 2b1wA3 PRO 18 HB2 0.22 0.02 0.15 -0.04 2.28 2.63 2b1wA3 PRO 18 HB3 0.10 0.14 0.07 -0.04 2.02 2.28 2b1wA3 PRO 18 HG2 0.09 -0.19 0.18 -0.04 2.03 2.07 2b1wA3 PRO 18 HG3 0.08 0.13 0.08 -0.04 2.03 2.27 2b1wA3 PRO 18 HD2 -0.08 0.03 0.21 -0.04 3.68 3.79 2b1wA3 PRO 18 HD3 -0.01 0.20 0.29 -0.04 3.65 4.09 2b1wA3 HIS 19 H 0.29 0.18 0.13 -0.55 8.41 8.46 2b1wA3 HIS 19 HA 0.04 0.15 0.50 -0.75 4.63 4.57 2b1wA3 HIS 19 HB2 -0.01 0.02 0.02 -0.04 3.26 3.25 2b1wA3 HIS 19 HB3 -0.03 0.09 0.06 -0.04 3.20 3.29 2b1wA3 HIS 19 HD2 -0.02 -0.04 0.12 -0.04 6.97 6.99 2b1wA3 HIS 19 HE1 -0.03 0.01 -0.09 -0.04 7.75 7.60 2b1wA3 ILE 20 H -0.19 0.08 -0.18 -0.55 8.25 7.42 2b1wA3 ILE 20 HA -0.05 0.05 0.34 -0.75 4.18 3.76 2b1wA3 ILE 20 HB 0.03 0.11 -0.16 -0.04 1.89 1.82 2b1wA3 ILE 20 HG12 -0.17 -0.09 0.01 -0.04 1.49 1.20 2b1wA3 ILE 20 HG13 0.03 -0.02 -0.18 -0.04 1.21 1.00 2b1wA3 ILE 20 HG23 -0.13 0.01 -0.06 -0.04 0.93 0.71 2b1wA3 ILE 20 HD13 -0.19 0.04 0.04 -0.04 0.88 0.73 2b1wA3 GLN 21 H 0.08 0.18 -0.68 -0.55 8.47 7.50 2b1wA3 GLN 21 HA 0.05 0.03 0.33 -0.75 4.36 4.03 2b1wA3 GLN 21 HB2 0.12 0.30 0.13 -0.04 2.15 2.67 2b1wA3 GLN 21 HB3 0.08 0.05 0.03 -0.04 2.02 2.14 2b1wA3 GLN 21 HG2 0.07 0.14 0.05 -0.04 2.40 2.62 2b1wA3 GLN 21 HG3 0.03 -0.09 0.02 -0.04 2.39 2.31 2b1wA3 GLN 21 HE21 -0.29 -0.05 -0.00 -0.04 6.97 6.58 2b1wA3 GLN 21 HE22 -0.06 0.07 0.03 -0.04 7.69 7.69 2b1wA3 LEU 22 H 0.09 0.34 -0.15 -0.55 8.37 8.11 2b1wA3 LEU 22 HA 0.07 0.05 0.36 -0.75 4.35 4.08 2b1wA3 LEU 22 HB2 0.12 0.04 0.13 -0.04 1.64 1.89 2b1wA3 LEU 22 HB3 0.16 0.04 0.17 -0.04 1.64 1.97 2b1wA3 LEU 22 HG 0.25 -0.08 -0.52 -0.04 1.64 1.25 2b1wA3 LEU 22 HD13 0.37 -0.00 -0.33 -0.04 0.93 0.93 2b1wA3 LEU 22 HD23 0.13 -0.02 -0.06 -0.04 0.89 0.90 2b1wA3 LEU 23 H 0.11 0.76 -0.15 -0.55 8.37 8.54 2b1wA3 LEU 23 HA 0.17 0.00 0.16 -0.75 4.35 3.93 2b1wA3 LEU 23 HB2 0.06 0.11 0.08 -0.04 1.64 1.84 2b1wA3 LEU 23 HB3 0.05 -0.05 -0.13 -0.04 1.64 1.48 2b1wA3 LEU 23 HG 0.17 -0.02 -0.03 -0.04 1.64 1.72 2b1wA3 LEU 23 HD13 0.17 -0.02 -0.07 -0.04 0.93 0.97 2b1wA3 LEU 23 HD23 -0.04 -0.03 -0.08 -0.04 0.89 0.71 2b1wA3 LYS 24 H 0.05 0.48 -0.29 -0.55 8.42 8.10 2b1wA3 LYS 24 HA 0.03 0.02 0.59 -0.75 4.32 4.20 2b1wA3 LYS 24 HB2 0.01 -0.05 0.09 -0.04 1.87 1.87 2b1wA3 LYS 24 HB3 0.01 -0.04 0.12 -0.04 1.79 1.84 2b1wA3 LYS 24 HG2 0.02 0.02 0.09 -0.04 1.46 1.55 2b1wA3 LYS 24 HG3 0.02 0.14 0.06 -0.04 1.46 1.65 2b1wA3 LYS 24 HD2 -0.00 -0.06 -0.01 -0.04 1.69 1.58 2b1wA3 LYS 24 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.63 2b1wA3 LYS 24 HE2 0.00 0.02 -0.15 -0.04 2.99 2.83 2b1wA3 LYS 24 HE3 0.00 -0.04 -0.22 -0.04 2.99 2.69 2b1wA3 SER 25 H 0.04 0.48 -0.17 -0.55 8.46 8.26 2b1wA3 SER 25 HA 0.01 0.02 0.43 -0.75 4.49 4.19 2b1wA3 SER 25 HB2 0.03 0.10 0.19 -0.04 3.95 4.22 2b1wA3 SER 25 HB3 -0.00 -0.06 0.07 -0.04 3.93 3.89 2b1wA3 ASN 26 H 0.05 0.65 -0.15 -0.55 8.53 8.54 2b1wA3 ASN 26 HA -0.01 0.17 0.89 -0.75 4.76 5.05 2b1wA3 ASN 26 HB2 -0.06 -0.08 0.14 -0.04 2.88 2.83 2b1wA3 ASN 26 HB3 -0.02 0.05 0.00 -0.04 2.79 2.78 2b1wA3 ASN 26 HD21 0.37 -0.01 -0.06 -0.04 7.03 7.29 2b1wA3 ASN 26 HD22 -0.16 -0.01 -0.00 -0.04 7.74 7.52 2b1wA3 ARG 27 H 0.02 0.46 -0.74 -0.55 8.46 7.65 2b1wA3 ARG 27 HA 0.06 0.12 0.42 -0.75 4.34 4.19 2b1wA3 ARG 27 HB2 0.01 0.22 0.13 -0.04 1.90 2.23 2b1wA3 ARG 27 HB3 0.02 -0.14 -0.06 -0.04 1.80 1.58 2b1wA3 ARG 27 HG2 0.03 0.07 0.29 -0.04 1.67 2.02 2b1wA3 ARG 27 HG3 0.01 0.02 -0.10 -0.04 1.67 1.56 2b1wA3 ARG 27 HD2 0.01 0.08 0.04 -0.04 3.22 3.31 2b1wA3 ARG 27 HD3 0.03 -0.15 0.04 -0.04 3.22 3.09 2b1wA3 GLU 28 H -0.01 0.25 -0.15 -0.55 8.60 8.14 2b1wA3 GLU 28 HA -0.01 0.03 0.26 -0.75 4.29 3.82 2b1wA3 GLU 28 HB2 -0.04 0.03 0.04 -0.04 2.09 2.08 2b1wA3 GLU 28 HB3 -0.03 0.04 0.01 -0.04 1.99 1.96 2b1wA3 GLU 28 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.30 2b1wA3 GLU 28 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 2b1wA3 LEU 29 H -0.05 0.15 -0.45 -0.55 8.37 7.48 2b1wA3 LEU 29 HA -0.21 0.07 0.41 -0.75 4.35 3.87 2b1wA3 LEU 29 HB2 -0.14 -0.03 0.08 -0.04 1.64 1.51 2b1wA3 LEU 29 HB3 -0.06 0.21 0.13 -0.04 1.64 1.88 2b1wA3 LEU 29 HG -0.41 -0.01 -0.20 -0.04 1.64 0.97 2b1wA3 LEU 29 HD13 -0.27 -0.00 0.01 -0.04 0.93 0.62 2b1wA3 LEU 29 HD23 -0.28 0.00 -0.03 -0.04 0.89 0.55 2b1wA3 LEU 30 H 0.07 0.47 -0.09 -0.55 8.37 8.27 2b1wA3 LEU 30 HA 0.52 0.03 0.44 -0.75 4.35 4.58 2b1wA3 LEU 30 HB2 0.18 0.17 0.15 -0.04 1.64 2.10 2b1wA3 LEU 30 HB3 0.24 -0.12 0.00 -0.04 1.64 1.72 2b1wA3 LEU 30 HG 0.64 -0.05 0.00 -0.04 1.64 2.19 2b1wA3 LEU 30 HD13 0.45 0.05 -0.05 -0.04 0.93 1.33 2b1wA3 LEU 30 HD23 0.32 0.00 -0.04 -0.04 0.89 1.14 2b1wA3 VAL 31 H 0.04 0.68 -0.16 -0.55 8.24 8.25 2b1wA3 VAL 31 HA 0.05 -0.09 0.34 -0.75 4.13 3.68 2b1wA3 VAL 31 HB 0.00 0.09 0.10 -0.04 2.12 2.28 2b1wA3 VAL 31 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.78 2b1wA3 VAL 31 HG23 0.02 0.06 -0.09 -0.04 0.95 0.91 2b1wA3 THR 32 H -0.03 0.55 -0.14 -0.55 8.28 8.11 2b1wA3 THR 32 HA 0.01 0.05 0.32 -0.75 4.39 4.02 2b1wA3 THR 32 HB -0.04 -0.03 0.08 -0.04 4.32 4.29 2b1wA3 THR 32 HG23 -0.14 0.03 0.01 -0.04 1.22 1.07 2b1wA3 HIS 33 H 0.01 0.23 -0.48 -0.55 8.41 7.62 2b1wA3 HIS 33 HA 0.04 -0.00 0.29 -0.75 4.63 4.20 2b1wA3 HIS 33 HB2 0.11 0.15 0.19 -0.04 3.26 3.67 2b1wA3 HIS 33 HB3 0.10 -0.07 0.01 -0.04 3.20 3.19 2b1wA3 HIS 33 HD2 0.04 0.02 0.03 -0.04 6.97 7.01 2b1wA3 HIS 33 HE1 0.05 -0.04 -0.12 -0.04 7.75 7.60 2b1wA3 ILE 34 H 0.17 0.07 -0.18 -0.55 8.25 7.77 2b1wA3 ILE 34 HA 0.08 0.27 0.86 -0.75 4.18 4.63 2b1wA3 ILE 34 HB 0.10 -0.18 0.07 -0.04 1.89 1.84 2b1wA3 ILE 34 HG12 0.09 -0.05 -0.45 -0.04 1.49 1.04 2b1wA3 ILE 34 HG13 0.05 0.08 -0.10 -0.04 1.21 1.20 2b1wA3 ILE 34 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.75 2b1wA3 ILE 34 HD13 0.05 0.03 0.14 -0.04 0.88 1.06 2b1wA3 ARG 35 H 0.10 -0.08 0.20 -0.55 8.46 8.12 2b1wA3 ARG 35 HA 0.04 0.34 1.01 -0.75 4.34 4.98 2b1wA3 ARG 35 HB2 0.05 -0.07 0.05 -0.04 1.90 1.89 2b1wA3 ARG 35 HB3 0.02 -0.12 0.01 -0.04 1.80 1.66 2b1wA3 ARG 35 HG2 0.05 0.07 -0.44 -0.04 1.67 1.30 2b1wA3 ARG 35 HG3 0.04 -0.03 -0.07 -0.04 1.67 1.57 2b1wA3 ARG 35 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 2b1wA3 ARG 35 HD3 0.02 -0.11 0.04 -0.04 3.22 3.13 2b1wA3 ASN 36 H 0.08 0.04 0.19 -0.55 8.53 8.29 2b1wA3 ASN 36 HA 0.06 0.07 0.37 -0.75 4.76 4.51 2b1wA3 ASN 36 HB2 0.06 0.09 -0.06 -0.04 2.88 2.93 2b1wA3 ASN 36 HB3 0.03 0.36 0.10 -0.04 2.79 3.24 2b1wA3 ASN 36 HD21 0.01 0.11 -0.04 -0.04 7.03 7.06 2b1wA3 ASN 36 HD22 0.00 -0.07 -0.20 -0.04 7.74 7.43 2b1wA3 THR 37 H 0.00 0.84 -0.54 -0.55 8.28 8.03 2b1wA3 THR 37 HA -0.03 0.03 0.26 -0.75 4.39 3.89 2b1wA3 THR 37 HB -0.04 -0.05 0.05 -0.04 4.32 4.24 2b1wA3 THR 37 HG23 -0.01 0.07 0.09 -0.04 1.22 1.33 2b1wA3 GLN 38 H -0.04 0.08 -0.66 -0.55 8.47 7.31 2b1wA3 GLN 38 HA -0.37 0.08 0.34 -0.75 4.36 3.66 2b1wA3 GLN 38 HB2 0.00 -0.03 -0.09 -0.04 2.15 1.99 2b1wA3 GLN 38 HB3 -0.22 0.03 -0.19 -0.04 2.02 1.60 2b1wA3 GLN 38 HG2 0.01 -0.10 -0.05 -0.04 2.40 2.22 2b1wA3 GLN 38 HG3 0.13 0.12 -0.04 -0.04 2.39 2.55 2b1wA3 GLN 38 HE21 -0.06 -0.15 -0.21 -0.04 6.97 6.51 2b1wA3 GLN 38 HE22 -0.06 0.07 -0.11 -0.04 7.69 7.55 2b1wA3 CYS 39 H -0.07 0.54 -0.27 -0.55 8.50 8.15 2b1wA3 CYS 39 HA -0.05 0.03 0.42 -0.75 4.58 4.23 2b1wA3 CYS 39 HB2 -0.03 0.04 0.05 -0.04 2.97 2.99 2b1wA3 CYS 39 HB3 -0.04 0.16 0.12 -0.04 2.97 3.18 2b1wA3 LEU 40 H -0.08 0.28 -0.19 -0.55 8.37 7.83 2b1wA3 LEU 40 HA -0.05 0.11 0.37 -0.75 4.35 4.03 2b1wA3 LEU 40 HB2 -0.03 -0.04 -0.04 -0.04 1.64 1.49 2b1wA3 LEU 40 HB3 -0.03 0.04 0.02 -0.04 1.64 1.62 2b1wA3 LEU 40 HG -0.06 0.15 0.18 -0.04 1.64 1.87 2b1wA3 LEU 40 HD13 -0.05 -0.04 -0.03 -0.04 0.93 0.77 2b1wA3 LEU 40 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 2b1wA3 VAL 41 H -0.16 0.39 -0.21 -0.55 8.24 7.72 2b1wA3 VAL 41 HA -0.07 0.01 0.45 -0.75 4.13 3.76 2b1wA3 VAL 41 HB -0.16 0.03 -0.01 -0.04 2.12 1.94 2b1wA3 VAL 41 HG13 -0.10 0.01 0.00 -0.04 0.97 0.84 2b1wA3 VAL 41 HG23 -0.50 0.04 0.07 -0.04 0.95 0.51 2b1wA3 ASP 42 H -0.22 0.45 -0.15 -0.55 8.40 7.93 2b1wA3 ASP 42 HA 0.06 0.09 0.54 -0.75 4.63 4.57 2b1wA3 ASP 42 HB2 0.17 -0.03 -0.03 -0.04 2.71 2.78 2b1wA3 ASP 42 HB3 0.30 0.03 0.04 -0.04 2.70 3.03 2b1wA3 ASN 43 H -0.04 0.28 -0.42 -0.55 8.53 7.80 2b1wA3 ASN 43 HA -0.00 0.18 0.55 -0.75 4.76 4.74 2b1wA3 ASN 43 HB2 -0.05 -0.06 0.08 -0.04 2.88 2.82 2b1wA3 ASN 43 HB3 -0.04 0.10 0.20 -0.04 2.79 3.01 2b1wA3 ASN 43 HD21 -0.01 0.23 0.06 -0.04 7.03 7.27 2b1wA3 ASN 43 HD22 0.05 0.34 -0.16 -0.04 7.74 7.93 2b1wA3 LEU 44 H -0.02 0.43 -0.21 -0.55 8.37 8.02 2b1wA3 LEU 44 HA 0.01 -0.11 0.24 -0.75 4.35 3.74 2b1wA3 LEU 44 HB2 0.01 -0.12 -0.01 -0.04 1.64 1.48 2b1wA3 LEU 44 HB3 -0.00 0.07 -0.02 -0.04 1.64 1.65 2b1wA3 LEU 44 HG -0.02 0.30 0.28 -0.04 1.64 2.15 2b1wA3 LEU 44 HD13 0.00 0.02 -0.25 -0.04 0.93 0.67 2b1wA3 LEU 44 HD23 -0.02 -0.04 -0.05 -0.04 0.89 0.74 2b1wA3 LEU 45 H 0.01 0.51 -0.17 -0.55 8.37 8.18 2b1wA3 LEU 45 HA 0.03 0.06 0.56 -0.75 4.35 4.24 2b1wA3 LEU 45 HB2 0.04 -0.04 0.10 -0.04 1.64 1.71 2b1wA3 LEU 45 HB3 0.04 0.10 0.20 -0.04 1.64 1.95 2b1wA3 LEU 45 HG 0.08 -0.05 0.00 -0.04 1.64 1.63 2b1wA3 LEU 45 HD13 0.06 -0.00 -0.04 -0.04 0.93 0.91 2b1wA3 LEU 45 HD23 0.04 0.00 -0.09 -0.04 0.89 0.80 2b1wA3 LYS 46 H 0.03 0.26 -0.39 -0.55 8.42 7.76 2b1wA3 LYS 46 HA 0.04 0.06 0.36 -0.75 4.32 4.03 2b1wA3 LYS 46 HB2 0.04 0.02 0.18 -0.04 1.87 2.06 2b1wA3 LYS 46 HB3 0.03 0.08 0.24 -0.04 1.79 2.10 2b1wA3 LYS 46 HG2 0.02 -0.06 0.14 -0.04 1.46 1.52 2b1wA3 LYS 46 HG3 0.03 0.00 -0.06 -0.04 1.46 1.39 2b1wA3 LYS 46 HD2 0.02 -0.04 0.07 -0.04 1.69 1.71 2b1wA3 LYS 46 HD3 0.03 0.06 0.15 -0.04 1.68 1.88 2b1wA3 LYS 46 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 2b1wA3 LYS 46 HE3 0.02 -0.08 0.05 -0.04 2.99 2.94 2b1wA3 ASN 47 H 0.03 0.53 0.02 -0.55 8.53 8.57 2b1wA3 ASN 47 HA 0.08 0.21 0.65 -0.75 4.76 4.95 2b1wA3 ASN 47 HB2 0.08 -0.01 0.11 -0.04 2.88 3.02 2b1wA3 ASN 47 HB3 0.02 -0.07 0.09 -0.04 2.79 2.79 2b1wA3 ASN 47 HD21 0.03 -0.07 0.01 -0.04 7.03 6.96 2b1wA3 ASN 47 HD22 -0.05 -0.03 -0.02 -0.04 7.74 7.61 2b1wA3 ASP 48 H 0.03 0.29 -0.20 -0.55 8.40 7.97 2b1wA3 ASP 48 HA 0.04 0.16 0.34 -0.75 4.63 4.42 2b1wA3 ASP 48 HB2 0.06 0.10 -0.19 -0.04 2.71 2.64 2b1wA3 ASP 48 HB3 0.11 0.11 -0.07 -0.04 2.70 2.81 2b1wA3 TYR 49 H -0.10 -0.16 -0.32 -0.55 8.29 7.15 2b1wA3 TYR 49 HA -0.06 0.03 0.27 -0.75 4.56 4.04 2b1wA3 TYR 49 HB2 -0.15 -0.07 0.17 -0.04 3.06 2.97 2b1wA3 TYR 49 HB3 -0.12 0.32 0.14 -0.04 2.98 3.29 2b1wA3 TYR 49 HD2 -0.27 0.11 -0.17 -0.04 7.15 6.78 2b1wA3 TYR 49 HE2 -0.43 0.02 -0.04 -0.04 6.85 6.36 2b1wA3 PHE 50 H -0.49 0.08 -0.02 -0.55 8.34 7.36 2b1wA3 PHE 50 HA -0.18 0.16 0.56 -0.75 4.62 4.40 2b1wA3 PHE 50 HB2 -0.28 -0.00 0.03 -0.04 3.15 2.86 2b1wA3 PHE 50 HB3 -0.16 -0.01 0.16 -0.04 3.06 3.00 2b1wA3 PHE 50 HD2 -0.27 -0.01 -0.01 -0.04 7.28 6.95 2b1wA3 PHE 50 HE2 -0.06 0.04 -0.05 -0.04 7.38 7.27 2b1wA3 PHE 50 HZ 0.05 0.04 -0.04 -0.04 7.32 7.33 2b1wA3 SER 51 H -0.00 0.17 -1.35 -0.55 8.46 6.74 2b1wA3 SER 51 HA 0.01 0.17 0.29 -0.75 4.49 4.21 2b1wA3 SER 51 HB2 0.01 -0.09 0.10 -0.04 3.95 3.93 2b1wA3 SER 51 HB3 0.01 0.09 0.00 -0.04 3.93 4.00 2b1wA3 ALA 52 H 0.00 0.20 0.08 -0.55 8.40 8.14 2b1wA3 ALA 52 HA 0.01 0.09 0.36 -0.75 4.34 4.04 2b1wA3 ALA 52 HB3 -0.00 0.04 0.06 -0.04 1.41 1.46 2b1wA3 GLU 53 H 0.02 0.04 -0.39 -0.55 8.60 7.73 2b1wA3 GLU 53 HA 0.02 0.11 0.42 -0.75 4.29 4.09 2b1wA3 GLU 53 HB2 0.02 0.00 0.04 -0.04 2.09 2.11 2b1wA3 GLU 53 HB3 0.02 0.08 0.00 -0.04 1.99 2.05 2b1wA3 GLU 53 HG2 0.01 0.08 0.00 -0.04 2.34 2.40 2b1wA3 GLU 53 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 2b1wA3 ASP 54 H 0.04 0.13 -0.19 -0.55 8.40 7.83 2b1wA3 ASP 54 HA 0.05 0.07 0.45 -0.75 4.63 4.45 2b1wA3 ASP 54 HB2 0.06 0.12 0.15 -0.04 2.71 3.00 2b1wA3 ASP 54 HB3 0.07 -0.02 0.11 -0.04 2.70 2.82 2b1wA3 ALA 55 H 0.05 0.72 -0.19 -0.55 8.40 8.43 2b1wA3 ALA 55 HA 0.04 0.04 0.35 -0.75 4.34 4.02 2b1wA3 ALA 55 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 2b1wA3 GLU 56 H 0.02 0.61 -0.33 -0.55 8.60 8.35 2b1wA3 GLU 56 HA 0.01 -0.03 0.27 -0.75 4.29 3.78 2b1wA3 GLU 56 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 2b1wA3 GLU 56 HB3 0.02 0.17 0.15 -0.04 1.99 2.29 2b1wA3 GLU 56 HG2 0.01 -0.03 -0.04 -0.04 2.34 2.25 2b1wA3 GLU 56 HG3 0.01 0.02 -0.21 -0.04 2.34 2.12 2b1wA3 ILE 57 H 0.03 0.34 -0.29 -0.55 8.25 7.78 2b1wA3 ILE 57 HA 0.02 0.03 0.31 -0.75 4.18 3.79 2b1wA3 ILE 57 HB 0.04 0.07 0.13 -0.04 1.89 2.08 2b1wA3 ILE 57 HG12 0.03 0.31 0.19 -0.04 1.49 1.99 2b1wA3 ILE 57 HG13 0.03 -0.05 0.03 -0.04 1.21 1.17 2b1wA3 ILE 57 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.85 2b1wA3 ILE 57 HD13 0.02 -0.04 -0.02 -0.04 0.88 0.80 2b1wA3 VAL 58 H 0.04 0.41 -0.13 -0.55 8.24 8.01 2b1wA3 VAL 58 HA 0.03 0.07 0.45 -0.75 4.13 3.92 2b1wA3 VAL 58 HB 0.04 0.05 0.09 -0.04 2.12 2.25 2b1wA3 VAL 58 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.86 2b1wA3 VAL 58 HG23 0.06 0.02 0.02 -0.04 0.95 1.01 2b1wA3 CYS 59 H 0.02 0.63 -0.20 -0.55 8.50 8.40 2b1wA3 CYS 59 HA 0.01 0.11 0.00 -0.75 4.58 3.95 2b1wA3 CYS 59 HB2 0.01 -0.28 -0.51 -0.04 2.97 2.14 2b1wA3 CYS 59 HB3 0.01 0.14 -0.11 -0.04 2.97 2.97 2b1wA3 ALA 60 H 0.01 0.31 -0.76 -0.55 8.40 7.41 2b1wA3 ALA 60 HA 0.01 -0.03 0.32 -0.75 4.34 3.88 2b1wA3 ALA 60 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 2b1wA3 CYS 61 H 0.01 0.41 -0.37 -0.55 8.50 8.00 2b1wA3 CYS 61 HA 0.00 0.18 0.95 -0.75 4.58 4.96 2b1wA3 CYS 61 HB2 0.01 -0.03 0.01 -0.04 2.97 2.91 2b1wA3 CYS 61 HB3 0.01 0.06 0.15 -0.04 2.97 3.15 2b1wA3 PRO 62 HA 0.00 0.10 0.41 -0.51 4.44 4.44 2b1wA3 PRO 62 HB2 0.00 -0.09 0.03 -0.04 2.28 2.18 2b1wA3 PRO 62 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2b1wA3 PRO 62 HG2 0.01 0.01 -0.05 -0.04 2.03 1.96 2b1wA3 PRO 62 HG3 0.00 0.02 0.03 -0.04 2.03 2.04 2b1wA3 PRO 62 HD2 0.01 0.20 0.01 -0.04 3.68 3.86 2b1wA3 PRO 62 HD3 0.01 0.07 0.23 -0.04 3.65 3.92 2b1wA3 THR 63 H 0.00 0.29 -0.92 -0.55 8.28 7.10 2b1wA3 THR 63 HA 0.00 0.28 0.27 -0.75 4.39 4.19 2b1wA3 THR 63 HB 0.00 -0.21 0.20 -0.04 4.32 4.27 2b1wA3 THR 63 HG23 0.00 0.05 -0.03 -0.04 1.22 1.20 2b1wA3 GLN 64 H 0.00 0.16 0.13 -0.55 8.47 8.22 2b1wA3 GLN 64 HA 0.00 0.08 0.43 -0.75 4.36 4.12 2b1wA3 GLN 64 HB2 0.00 0.06 0.12 -0.04 2.15 2.29 2b1wA3 GLN 64 HB3 -0.00 -0.06 -0.03 -0.04 2.02 1.89 2b1wA3 GLN 64 HG2 0.00 -0.00 -0.05 -0.04 2.40 2.30 2b1wA3 GLN 64 HG3 0.00 0.04 0.01 -0.04 2.39 2.40 2b1wA3 GLN 64 HE21 0.00 0.04 -0.03 -0.04 6.97 6.94 2b1wA3 GLN 64 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2b1wA3 PRO 65 HA 0.00 0.02 0.35 -0.51 4.44 4.30 2b1wA3 PRO 65 HB2 0.01 0.10 -0.07 -0.04 2.28 2.28 2b1wA3 PRO 65 HB3 0.01 0.02 0.01 -0.04 2.02 2.02 2b1wA3 PRO 65 HG2 0.00 0.15 0.03 -0.04 2.03 2.17 2b1wA3 PRO 65 HG3 0.00 0.06 0.00 -0.04 2.03 2.05 2b1wA3 PRO 65 HD2 0.00 -0.02 0.12 -0.04 3.68 3.74 2b1wA3 PRO 65 HD3 0.00 0.13 0.11 -0.04 3.65 3.85 2b1wA3 ASP 66 H -0.00 0.42 -0.23 -0.55 8.40 8.05 2b1wA3 ASP 66 HA -0.00 0.06 0.69 -0.75 4.63 4.63 2b1wA3 ASP 66 HB2 -0.00 0.29 0.22 -0.04 2.71 3.18 2b1wA3 ASP 66 HB3 -0.00 -0.01 -0.05 -0.04 2.70 2.60 2b1wA3 LYS 67 H -0.00 0.38 -0.37 -0.55 8.42 7.87 2b1wA3 LYS 67 HA -0.01 0.03 0.38 -0.75 4.32 3.98 2b1wA3 LYS 67 HB2 0.01 0.11 0.03 -0.04 1.87 1.98 2b1wA3 LYS 67 HB3 -0.00 0.14 0.20 -0.04 1.79 2.08 2b1wA3 LYS 67 HG2 0.02 -0.01 0.11 -0.04 1.46 1.54 2b1wA3 LYS 67 HG3 0.00 -0.06 -0.22 -0.04 1.46 1.14 2b1wA3 LYS 67 HD2 0.01 -0.07 0.09 -0.04 1.69 1.68 2b1wA3 LYS 67 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 2b1wA3 LYS 67 HE2 0.10 0.01 -0.12 -0.04 2.99 2.94 2b1wA3 LYS 67 HE3 0.07 0.16 -0.33 -0.04 2.99 2.85 2b1wA3 VAL 68 H -0.02 0.56 -0.18 -0.55 8.24 8.05 2b1wA3 VAL 68 HA -0.05 0.02 0.52 -0.75 4.13 3.87 2b1wA3 VAL 68 HB -0.04 -0.08 -0.06 -0.04 2.12 1.90 2b1wA3 VAL 68 HG13 -0.02 0.03 -0.06 -0.04 0.97 0.87 2b1wA3 VAL 68 HG23 -0.01 0.05 -0.02 -0.04 0.95 0.93 2b1wA3 ARG 69 H -0.02 0.40 -0.32 -0.55 8.46 7.96 2b1wA3 ARG 69 HA -0.02 -0.02 0.47 -0.75 4.34 4.01 2b1wA3 ARG 69 HB2 -0.00 -0.02 0.16 -0.04 1.90 2.00 2b1wA3 ARG 69 HB3 -0.01 0.34 0.26 -0.04 1.80 2.34 2b1wA3 ARG 69 HG2 -0.00 0.01 -0.00 -0.04 1.67 1.64 2b1wA3 ARG 69 HG3 -0.01 0.02 -0.22 -0.04 1.67 1.42 2b1wA3 ARG 69 HD2 0.01 0.03 -0.08 -0.04 3.22 3.15 2b1wA3 ARG 69 HD3 0.01 -0.10 -0.09 -0.04 3.22 3.00 2b1wA3 LYS 70 H -0.04 0.50 -0.29 -0.55 8.42 8.03 2b1wA3 LYS 70 HA -0.06 0.03 0.34 -0.75 4.32 3.88 2b1wA3 LYS 70 HB2 -0.03 0.00 0.06 -0.04 1.87 1.87 2b1wA3 LYS 70 HB3 -0.04 0.17 0.19 -0.04 1.79 2.06 2b1wA3 LYS 70 HG2 -0.12 -0.07 -0.15 -0.04 1.46 1.08 2b1wA3 LYS 70 HG3 0.00 -0.00 -0.03 -0.04 1.46 1.38 2b1wA3 LYS 70 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 2b1wA3 LYS 70 HD3 -0.16 0.02 -0.22 -0.04 1.68 1.28 2b1wA3 LYS 70 HE2 0.27 -0.03 -0.11 -0.04 2.99 3.09 2b1wA3 LYS 70 HE3 0.09 -0.04 -0.12 -0.04 2.99 2.88 2b1wA3 ILE 71 H -0.14 0.45 -0.17 -0.55 8.25 7.84 2b1wA3 ILE 71 HA -0.70 0.07 0.44 -0.75 4.18 3.23 2b1wA3 ILE 71 HB -0.27 -0.06 0.04 -0.04 1.89 1.55 2b1wA3 ILE 71 HG12 -0.10 0.08 0.30 -0.04 1.49 1.72 2b1wA3 ILE 71 HG13 -0.11 -0.05 -0.02 -0.04 1.21 0.99 2b1wA3 ILE 71 HG23 -0.16 0.09 0.04 -0.04 0.93 0.86 2b1wA3 ILE 71 HD13 -0.05 -0.02 -0.03 -0.04 0.88 0.73 2b1wA3 LEU 72 H -0.12 0.78 -0.11 -0.55 8.37 8.37 2b1wA3 LEU 72 HA -0.11 -0.15 0.36 -0.75 4.35 3.70 2b1wA3 LEU 72 HB2 -0.07 0.23 0.05 -0.04 1.64 1.81 2b1wA3 LEU 72 HB3 -0.08 -0.12 -0.13 -0.04 1.64 1.27 2b1wA3 LEU 72 HG -0.06 -0.17 -0.89 -0.04 1.64 0.47 2b1wA3 LEU 72 HD13 -0.07 0.07 -0.10 -0.04 0.93 0.79 2b1wA3 LEU 72 HD23 -0.05 -0.00 -0.16 -0.04 0.89 0.64 2b1wA3 ASP 73 H -0.10 0.54 -0.37 -0.55 8.40 7.93 2b1wA3 ASP 73 HA -0.02 -0.03 0.41 -0.75 4.63 4.24 2b1wA3 ASP 73 HB2 -0.02 0.35 0.16 -0.04 2.71 3.16 2b1wA3 ASP 73 HB3 0.00 0.02 -0.04 -0.04 2.70 2.65 2b1wA3 LEU 74 H -0.18 0.50 -0.15 -0.55 8.37 7.99 2b1wA3 LEU 74 HA -0.04 0.09 0.38 -0.75 4.35 4.02 2b1wA3 LEU 74 HB2 -0.43 0.10 0.14 -0.04 1.64 1.41 2b1wA3 LEU 74 HB3 -0.10 -0.03 -0.02 -0.04 1.64 1.45 2b1wA3 LEU 74 HG 0.02 -0.01 0.02 -0.04 1.64 1.62 2b1wA3 LEU 74 HD13 -0.06 0.05 -0.01 -0.04 0.93 0.87 2b1wA3 LEU 74 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.89 2b1wA3 VAL 75 H -0.17 0.29 -0.40 -0.55 8.24 7.42 2b1wA3 VAL 75 HA -0.04 0.14 0.51 -0.75 4.13 3.99 2b1wA3 VAL 75 HB -0.12 0.27 0.03 -0.04 2.12 2.26 2b1wA3 VAL 75 HG13 -0.08 -0.03 -0.18 -0.04 0.97 0.63 2b1wA3 VAL 75 HG23 -0.02 -0.00 -0.23 -0.04 0.95 0.66 2b1wA3 GLN 76 H -0.09 0.48 -0.23 -0.55 8.47 8.08 2b1wA3 GLN 76 HA -0.13 0.04 0.34 -0.75 4.36 3.86 2b1wA3 GLN 76 HB2 -0.05 0.26 -0.08 -0.04 2.15 2.24 2b1wA3 GLN 76 HB3 -0.08 -0.11 0.06 -0.04 2.02 1.85 2b1wA3 GLN 76 HG2 -0.13 -0.09 0.02 -0.04 2.40 2.15 2b1wA3 GLN 76 HG3 -0.07 0.29 -0.18 -0.04 2.39 2.38 2b1wA3 GLN 76 HE21 -0.04 -0.02 -0.03 -0.04 6.97 6.85 2b1wA3 GLN 76 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 2b1wA3 SER 77 H -0.05 0.06 -1.13 -0.55 8.46 6.78 2b1wA3 SER 77 HA -0.05 0.13 0.71 -0.75 4.49 4.53 2b1wA3 SER 77 HB2 -0.02 0.01 0.10 -0.04 3.95 4.00 2b1wA3 SER 77 HB3 -0.02 -0.02 0.06 -0.04 3.93 3.91 2b1wA3 LYS 78 H -0.02 0.35 0.05 -0.55 8.42 8.25 2b1wA3 LYS 78 HA -0.00 0.05 0.39 -0.75 4.32 4.00 2b1wA3 LYS 78 HB2 0.00 0.08 0.19 -0.04 1.87 2.10 2b1wA3 LYS 78 HB3 0.01 0.04 0.21 -0.04 1.79 2.01 2b1wA3 LYS 78 HG2 -0.00 -0.03 0.07 -0.04 1.46 1.45 2b1wA3 LYS 78 HG3 0.01 0.10 0.07 -0.04 1.46 1.60 2b1wA3 LYS 78 HD2 -0.00 0.07 0.00 -0.04 1.69 1.72 2b1wA3 LYS 78 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2b1wA3 LYS 78 HE2 -0.00 -0.10 -0.13 -0.04 2.99 2.71 2b1wA3 LYS 78 HE3 -0.01 0.01 -0.15 -0.04 2.99 2.80 2b1wA3 GLY 79 H -0.03 0.38 -0.60 -0.55 8.43 7.63 2b1wA3 GLY 79 HA2 -0.02 0.13 0.45 -0.51 4.01 4.05 2b1wA3 GLY 79 HA3 -0.06 0.14 0.26 -0.51 4.01 3.83 2b1wA3 GLU 80 H -0.08 0.19 -0.02 -0.55 8.60 8.14 2b1wA3 GLU 80 HA -0.11 0.08 0.42 -0.75 4.29 3.93 2b1wA3 GLU 80 HB2 -0.18 0.07 0.05 -0.04 2.09 1.99 2b1wA3 GLU 80 HB3 -0.12 0.06 0.07 -0.04 1.99 1.95 2b1wA3 GLU 80 HG2 -0.32 0.09 -0.02 -0.04 2.34 2.04 2b1wA3 GLU 80 HG3 -0.28 0.05 -0.36 -0.04 2.34 1.70 2b1wA3 GLU 81 H -0.02 0.52 0.04 -0.55 8.60 8.60 2b1wA3 GLU 81 HA 0.12 0.10 0.25 -0.75 4.29 4.00 2b1wA3 GLU 81 HB2 0.03 0.05 0.09 -0.04 2.09 2.21 2b1wA3 GLU 81 HB3 0.01 -0.02 0.09 -0.04 1.99 2.03 2b1wA3 GLU 81 HG2 -0.00 -0.03 -0.24 -0.04 2.34 2.03 2b1wA3 GLU 81 HG3 0.04 0.02 -0.01 -0.04 2.34 2.35 2b1wA3 VAL 82 H 0.04 0.05 -0.20 -0.55 8.24 7.58 2b1wA3 VAL 82 HA 0.15 0.12 0.33 -0.75 4.13 3.98 2b1wA3 VAL 82 HB 0.15 0.00 -0.05 -0.04 2.12 2.18 2b1wA3 VAL 82 HG13 0.05 0.02 -0.04 -0.04 0.97 0.96 2b1wA3 VAL 82 HG23 0.04 0.00 -0.35 -0.04 0.95 0.60 2b1wA3 SER 83 H 0.04 0.44 -0.23 -0.55 8.46 8.16 2b1wA3 SER 83 HA 0.05 0.01 0.30 -0.75 4.49 4.10 2b1wA3 SER 83 HB2 -0.02 0.25 0.12 -0.04 3.95 4.25 2b1wA3 SER 83 HB3 -0.03 -0.12 0.00 -0.04 3.93 3.74 2b1wA3 GLU 84 H 0.01 0.42 -0.20 -0.55 8.60 8.29 2b1wA3 GLU 84 HA -0.39 0.03 0.41 -0.75 4.29 3.59 2b1wA3 GLU 84 HB2 -0.29 -0.01 0.01 -0.04 2.09 1.75 2b1wA3 GLU 84 HB3 -0.07 0.01 0.08 -0.04 1.99 1.97 2b1wA3 GLU 84 HG2 0.13 0.35 0.18 -0.04 2.34 2.96 2b1wA3 GLU 84 HG3 0.28 0.02 -0.06 -0.04 2.34 2.54 2b1wA3 PHE 85 H 0.24 0.33 -0.39 -0.55 8.34 7.96 2b1wA3 PHE 85 HA 0.12 0.02 0.27 -0.75 4.62 4.27 2b1wA3 PHE 85 HB2 0.10 0.14 0.13 -0.04 3.15 3.48 2b1wA3 PHE 85 HB3 0.05 0.07 0.16 -0.04 3.06 3.30 2b1wA3 PHE 85 HD2 -0.18 0.00 -0.05 -0.04 7.28 7.01 2b1wA3 PHE 85 HE2 -0.22 0.00 -0.03 -0.04 7.38 7.09 2b1wA3 PHE 85 HZ -0.13 0.01 -0.02 -0.04 7.32 7.14 2b1wA3 PHE 86 H 0.28 0.71 -0.08 -0.55 8.34 8.70 2b1wA3 PHE 86 HA -0.09 0.05 0.28 -0.75 4.62 4.11 2b1wA3 PHE 86 HB2 0.07 0.13 0.10 -0.04 3.15 3.41 2b1wA3 PHE 86 HB3 0.01 -0.01 -0.04 -0.04 3.06 2.98 2b1wA3 PHE 86 HD2 0.02 -0.03 -0.11 -0.04 7.28 7.11 2b1wA3 PHE 86 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 2b1wA3 PHE 86 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 2b1wA3 LEU 87 H 0.12 0.58 -0.14 -0.55 8.37 8.38 2b1wA3 LEU 87 HA 0.14 -0.03 0.33 -0.75 4.35 4.04 2b1wA3 LEU 87 HB2 0.06 -0.20 0.11 -0.04 1.64 1.57 2b1wA3 LEU 87 HB3 0.01 0.04 0.07 -0.04 1.64 1.72 2b1wA3 LEU 87 HG -0.23 0.13 -0.00 -0.04 1.64 1.50 2b1wA3 LEU 87 HD13 0.24 -0.02 -0.14 -0.04 0.93 0.97 2b1wA3 LEU 87 HD23 -0.09 0.05 -0.08 -0.04 0.89 0.72 2b1wA3 TYR 88 H 0.06 0.45 -0.40 -0.55 8.29 7.85 2b1wA3 TYR 88 HA 0.00 -0.01 0.51 -0.75 4.56 4.31 2b1wA3 TYR 88 HB2 0.02 0.28 0.11 -0.04 3.06 3.43 2b1wA3 TYR 88 HB3 -0.02 -0.13 -0.14 -0.04 2.98 2.65 2b1wA3 TYR 88 HD2 0.17 -0.07 -0.16 -0.04 7.15 7.05 2b1wA3 TYR 88 HE2 0.03 0.02 -0.11 -0.04 6.85 6.75 2b1wA3 LEU 89 H -0.07 0.48 -0.23 -0.55 8.37 8.00 2b1wA3 LEU 89 HA -0.22 -0.05 0.43 -0.75 4.35 3.77 2b1wA3 LEU 89 HB2 -0.15 0.11 0.18 -0.04 1.64 1.74 2b1wA3 LEU 89 HB3 -0.24 -0.04 0.02 -0.04 1.64 1.34 2b1wA3 LEU 89 HG -0.57 0.46 0.12 -0.04 1.64 1.61 2b1wA3 LEU 89 HD13 -0.56 -0.03 -0.01 -0.04 0.93 0.28 2b1wA3 LEU 89 HD23 -1.05 -0.04 0.00 -0.04 0.89 -0.24 2b1wA3 LEU 90 H 0.05 0.30 -0.19 -0.55 8.37 7.98 2b1wA3 LEU 90 HA 0.01 0.09 0.53 -0.75 4.35 4.22 2b1wA3 LEU 90 HB2 0.09 0.02 0.10 -0.04 1.64 1.81 2b1wA3 LEU 90 HB3 0.06 0.02 -0.01 -0.04 1.64 1.67 2b1wA3 LEU 90 HG 0.13 0.01 0.02 -0.04 1.64 1.77 2b1wA3 LEU 90 HD13 0.10 -0.02 -0.02 -0.04 0.93 0.95 2b1wA3 LEU 90 HD23 0.04 0.01 -0.02 -0.04 0.89 0.87 2b1wA3 GLN 91 H 0.08 0.11 -0.35 -0.55 8.47 7.77 2b1wA3 GLN 91 HA 0.04 0.07 0.22 -0.75 4.36 3.94 2b1wA3 GLN 91 HB2 0.17 0.10 0.14 -0.04 2.15 2.52 2b1wA3 GLN 91 HB3 0.11 -0.09 0.16 -0.04 2.02 2.16 2b1wA3 GLN 91 HG2 -0.14 0.05 -0.12 -0.04 2.40 2.15 2b1wA3 GLN 91 HG3 0.11 -0.09 -0.07 -0.04 2.39 2.31 2b1wA3 GLN 91 HE21 0.51 -0.02 0.00 -0.04 6.97 7.41 2b1wA3 GLN 91 HE22 0.32 -0.02 0.05 -0.04 7.69 8.00 2b1wA3 GLN 92 H -0.03 0.74 -0.01 -0.55 8.47 8.63 2b1wA3 GLN 92 HA -0.07 0.05 0.45 -0.75 4.36 4.04 2b1wA3 GLN 92 HB2 -0.10 -0.29 0.11 -0.04 2.15 1.82 2b1wA3 GLN 92 HB3 -0.07 0.32 0.30 -0.04 2.02 2.52 2b1wA3 GLN 92 HG2 -0.20 -0.09 -0.63 -0.04 2.40 1.43 2b1wA3 GLN 92 HG3 -0.27 -0.24 0.03 -0.04 2.39 1.87 2b1wA3 GLN 92 HE21 -0.30 -0.07 -0.11 -0.04 6.97 6.45 2b1wA3 GLN 92 HE22 -0.20 0.06 -0.08 -0.04 7.69 7.44 2b1wA3 LEU 93 H -0.08 0.31 0.14 -0.55 8.37 8.19 2b1wA3 LEU 93 HA -0.06 0.07 0.41 -0.75 4.35 4.02 2b1wA3 LEU 93 HB2 -0.10 -0.02 0.16 -0.04 1.64 1.65 2b1wA3 LEU 93 HB3 -0.12 0.02 -0.01 -0.04 1.64 1.49 2b1wA3 LEU 93 HG -0.16 0.14 0.03 -0.04 1.64 1.61 2b1wA3 LEU 93 HD13 -0.21 0.01 0.03 -0.04 0.93 0.71 2b1wA3 LEU 93 HD23 -0.33 -0.00 -0.11 -0.04 0.89 0.41 2b1wA3 ALA 94 H -0.06 0.15 -0.03 -0.55 8.40 7.91 2b1wA3 ALA 94 HA -0.03 0.09 0.37 -0.75 4.34 4.02 2b1wA3 ALA 94 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 2b1wA3 ASP 95 H -0.09 0.01 -0.39 -0.55 8.40 7.38 2b1wA3 ASP 95 HA -0.03 0.13 0.34 -0.75 4.63 4.31 2b1wA3 ASP 95 HB2 -0.03 -0.01 0.04 -0.04 2.71 2.66 2b1wA3 ASP 95 HB3 -0.08 0.03 0.06 -0.04 2.70 2.67 2b1wA3 ALA 96 H -0.27 0.56 -0.01 -0.55 8.40 8.14 2b1wA3 ALA 96 HA -0.56 0.10 0.33 -0.75 4.34 3.45 2b1wA3 ALA 96 HB3 -1.15 0.01 0.04 -0.04 1.41 0.27 2b1wA3 TYR 97 H -0.21 0.35 -0.05 -0.55 8.29 7.84 2b1wA3 TYR 97 HA -0.09 0.06 0.28 -0.75 4.56 4.05 2b1wA3 TYR 97 HB2 0.04 -0.06 0.12 -0.04 3.06 3.13 2b1wA3 TYR 97 HB3 -0.06 0.16 0.17 -0.04 2.98 3.21 2b1wA3 TYR 97 HD2 0.17 0.02 -0.18 -0.04 7.15 7.11 2b1wA3 TYR 97 HE2 0.12 -0.01 -0.07 -0.04 6.85 6.86 2b1wA3 VAL 98 H -0.02 0.32 -0.04 -0.55 8.24 7.95 2b1wA3 VAL 98 HA -0.04 0.06 0.41 -0.75 4.13 3.81 2b1wA3 VAL 98 HB -0.05 0.24 0.14 -0.04 2.12 2.41 2b1wA3 VAL 98 HG13 -0.02 -0.01 -0.02 -0.04 0.97 0.87 2b1wA3 VAL 98 HG23 0.05 -0.00 0.06 -0.04 0.95 1.01 2b1wA3 ASP 99 H -0.26 0.23 -0.40 -0.55 8.40 7.42 2b1wA3 ASP 99 HA -0.13 0.06 0.41 -0.75 4.63 4.22 2b1wA3 ASP 99 HB2 -0.06 0.05 0.14 -0.04 2.71 2.80 2b1wA3 ASP 99 HB3 -0.26 0.13 0.03 -0.04 2.70 2.56 2b1wA3 LEU 100 H -0.58 0.26 -0.80 -0.55 8.37 6.69 2b1wA3 LEU 100 HA -1.54 -0.00 0.22 -0.75 4.35 2.28 2b1wA3 LEU 100 HB2 -0.60 0.28 0.21 -0.04 1.64 1.49 2b1wA3 LEU 100 HB3 -0.44 0.06 0.04 -0.04 1.64 1.27 2b1wA3 LEU 100 HG -0.14 -0.13 0.06 -0.04 1.64 1.38 2b1wA3 LEU 100 HD13 -0.07 -0.01 0.02 -0.04 0.93 0.83 2b1wA3 LEU 100 HD23 -0.16 -0.02 -0.01 -0.04 0.89 0.66 2b1wA3 ARG 101 H -0.25 0.25 -0.61 -0.55 8.46 7.29 2b1wA3 ARG 101 HA -0.09 0.00 0.27 -0.75 4.34 3.77 2b1wA3 ARG 101 HB2 -0.06 0.08 0.10 -0.04 1.90 1.98 2b1wA3 ARG 101 HB3 -0.03 -0.02 -0.03 -0.04 1.80 1.68 2b1wA3 ARG 101 HG2 -0.07 -0.00 0.02 -0.04 1.67 1.58 2b1wA3 ARG 101 HG3 -0.11 -0.05 0.01 -0.04 1.67 1.48 2b1wA3 ARG 101 HD2 -0.21 -0.09 -0.01 -0.04 3.22 2.87 2b1wA3 ARG 101 HD3 -0.13 0.22 0.10 -0.04 3.22 3.37 2b1wA3 PRO 102 HA 0.08 0.05 0.45 -0.51 4.44 4.51 2b1wA3 PRO 102 HB2 0.20 0.03 -0.05 -0.04 2.28 2.41 2b1wA3 PRO 102 HB3 0.09 0.01 0.10 -0.04 2.02 2.17 2b1wA3 PRO 102 HG2 0.35 0.16 0.09 -0.04 2.03 2.59 2b1wA3 PRO 102 HG3 0.12 -0.00 0.08 -0.04 2.03 2.19 2b1wA3 PRO 102 HD2 -0.06 0.28 0.04 -0.04 3.68 3.90 2b1wA3 PRO 102 HD3 0.02 0.07 0.11 -0.04 3.65 3.80 2b1wA3 TRP 103 H 0.37 0.27 -0.55 -0.55 7.97 7.51 2b1wA3 TRP 103 HA -0.00 0.05 0.38 -0.75 4.62 4.30 2b1wA3 TRP 103 HB2 0.02 0.16 0.16 -0.04 3.23 3.53 2b1wA3 TRP 103 HB3 0.03 -0.04 -0.01 -0.04 3.23 3.16 2b1wA3 TRP 103 HD1 -0.01 -0.14 -0.09 -0.04 7.22 6.94 2b1wA3 TRP 103 HE1 -0.01 -0.02 -0.08 -0.04 10.20 10.05 2b1wA3 TRP 103 HE3 0.09 -0.03 -0.05 -0.04 7.59 7.55 2b1wA3 TRP 103 HZ2 -0.04 0.02 -0.09 -0.04 7.44 7.29 2b1wA3 TRP 103 HZ3 0.13 -0.05 -0.05 -0.04 7.13 7.11 2b1wA3 TRP 103 HH2 -0.10 -0.05 -0.08 -0.04 7.19 6.91 2b1wA3 LEU 104 H 0.18 0.60 -0.00 -0.55 8.37 8.60 2b1wA3 LEU 104 HA 0.12 -0.00 0.39 -0.75 4.35 4.11 2b1wA3 LEU 104 HB2 0.09 0.01 -0.07 -0.04 1.64 1.63 2b1wA3 LEU 104 HB3 0.11 -0.07 0.06 -0.04 1.64 1.71 2b1wA3 LEU 104 HG 0.03 0.29 0.20 -0.04 1.64 2.12 2b1wA3 LEU 104 HD13 0.03 -0.01 -0.22 -0.04 0.93 0.68 2b1wA3 LEU 104 HD23 -0.05 -0.05 -0.09 -0.04 0.89 0.66 2b1wA3 LEU 105 H 0.08 0.30 -0.50 -0.55 8.37 7.71 2b1wA3 LEU 105 HA 0.04 0.07 0.03 -0.75 4.35 3.73 2b1wA3 LEU 105 HB2 0.04 0.15 0.07 -0.04 1.64 1.85 2b1wA3 LEU 105 HB3 0.04 0.09 0.06 -0.04 1.64 1.79 2b1wA3 LEU 105 HG 0.02 -0.08 -0.15 -0.04 1.64 1.40 2b1wA3 LEU 105 HD13 0.03 0.01 -0.08 -0.04 0.93 0.86 2b1wA3 LEU 105 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 2b1wA3 GLU 106 H 0.02 0.33 -0.35 -0.55 8.60 8.05 2b1wA3 GLU 106 HA -0.08 0.02 0.42 -0.75 4.29 3.89 2b1wA3 GLU 106 HB2 -0.04 0.07 0.11 -0.04 2.09 2.18 2b1wA3 GLU 106 HB3 -0.08 -0.02 0.04 -0.04 1.99 1.89 2b1wA3 GLU 106 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.25 2b1wA3 GLU 106 HG3 0.01 0.23 0.11 -0.04 2.34 2.64 2b1wA3 ILE 107 H -0.05 0.22 -0.11 -0.55 8.25 7.76 2b1wA3 ILE 107 HA -0.30 0.11 0.52 -0.75 4.18 3.76 2b1wA3 ILE 107 HB -0.06 -0.03 0.05 -0.04 1.89 1.82 2b1wA3 ILE 107 HG12 0.00 -0.02 -0.10 -0.04 1.49 1.33 2b1wA3 ILE 107 HG13 0.00 0.05 -0.15 -0.04 1.21 1.07 2b1wA3 ILE 107 HG23 0.03 0.02 0.05 -0.04 0.93 0.99 2b1wA3 ILE 107 HD13 -0.06 0.00 0.07 -0.04 0.88 0.85 2b1wA3 GLY 108 H -0.03 0.64 -0.05 -0.55 8.43 8.44 2b1wA3 GLY 108 HA2 0.15 0.13 0.66 -0.51 4.01 4.44 2b1wA3 GLY 108 HA3 0.09 -0.05 0.25 -0.51 4.01 3.79 2b1wA3 PHE 109 H -0.18 0.06 -0.71 -0.55 8.34 6.95 2b1wA3 PHE 109 HA 0.02 -0.04 0.35 -0.75 4.62 4.20 2b1wA3 PHE 109 HB2 0.02 0.27 0.16 -0.04 3.15 3.56 2b1wA3 PHE 109 HB3 0.02 -0.11 0.02 -0.04 3.06 2.94 2b1wA3 PHE 109 HD2 0.02 0.00 -0.20 -0.04 7.28 7.06 2b1wA3 PHE 109 HE2 0.01 -0.03 0.01 -0.04 7.38 7.33 2b1wA3 PHE 109 HZ 0.00 -0.06 0.01 -0.04 7.32 7.23 2b1wA3 SER 110 H 0.07 0.11 0.06 -0.55 8.46 8.15 2b1wA3 SER 110 HA 0.06 0.08 0.17 -0.75 4.49 4.04 2b1wA3 SER 110 HB2 0.03 0.02 0.04 -0.04 3.95 4.01 2b1wA3 SER 110 HB3 0.05 -0.01 0.06 -0.04 3.93 3.99