============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 7 1.000 5.231 26.042 11.198 -99.200 -91.000 TYR 13 0.840 -6.059 30.066 1.730 -99.200 -91.000 TYR 17 0.840 -6.874 34.046 -0.271 -99.200 -91.000 HIS 18 0.900 -8.766 38.461 7.252 -99.200 -91.000 TYR 24 0.840 -4.989 22.993 7.764 -99.200 -91.000 TRP 35 1.040 -7.769 10.979 13.509 -99.200 -91.000 TRP6 35 1.020 -7.953 12.722 15.130 -99.200 -91.000 PHE 56 1.000 -3.484 27.156 22.025 -99.200 -91.000 TRP 71 1.040 -5.196 33.505 21.043 -99.200 -91.000 TRP6 71 1.020 -3.480 34.139 19.531 -99.200 -91.000 TYR 78 0.840 -1.218 14.292 9.199 -99.200 -91.000 PHE 82 1.000 0.467 6.808 15.073 -99.200 -91.000 TYR 90 0.840 -6.607 30.075 12.805 -99.200 -91.000 TRP 94 1.040 -8.009 38.094 11.018 -99.200 -91.000 TRP6 94 1.020 -8.429 35.862 10.406 -99.200 -91.000 TYR 97 0.840 2.123 34.929 18.793 -99.200 -91.000 HIS 102 0.900 2.634 18.258 21.915 -99.200 -91.000 TYR 103 0.840 0.003 22.771 21.248 -99.200 -91.000 PHE 106 1.000 2.496 28.753 22.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1brsB1 ALA 1 HA -0.03 -0.05 0.12 -0.75 4.34 3.63 1brsB1 ALA 1 HB3 -0.05 0.00 -0.04 -0.04 1.41 1.28 1brsB1 GLN 2 H -0.05 0.15 0.04 -0.55 8.47 8.07 1brsB1 GLN 2 HA -0.05 0.08 0.72 -0.75 4.36 4.36 1brsB1 GLN 2 HB2 -0.05 0.02 0.13 -0.04 2.15 2.21 1brsB1 GLN 2 HB3 -0.05 -0.04 0.01 -0.04 2.02 1.90 1brsB1 GLN 2 HG2 -0.03 0.07 -0.11 -0.04 2.40 2.28 1brsB1 GLN 2 HG3 -0.03 -0.01 -0.04 -0.04 2.39 2.27 1brsB1 GLN 2 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 1brsB1 GLN 2 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.61 1brsB1 VAL 3 H -0.06 0.27 0.13 -0.55 8.24 8.04 1brsB1 VAL 3 HA -0.12 0.18 0.84 -0.75 4.13 4.27 1brsB1 VAL 3 HB -0.07 -0.03 -0.02 -0.04 2.12 1.97 1brsB1 VAL 3 HG13 -0.10 -0.03 -0.20 -0.04 0.97 0.60 1brsB1 VAL 3 HG23 -0.09 0.06 -0.28 -0.04 0.95 0.60 1brsB1 ILE 4 H -0.13 0.34 -0.01 -0.55 8.25 7.90 1brsB1 ILE 4 HA -0.04 0.10 0.65 -0.75 4.18 4.14 1brsB1 ILE 4 HB -0.15 -0.00 0.10 -0.04 1.89 1.79 1brsB1 ILE 4 HG12 -0.01 0.03 0.05 -0.04 1.49 1.52 1brsB1 ILE 4 HG13 -0.09 -0.00 -0.36 -0.04 1.21 0.72 1brsB1 ILE 4 HG23 0.02 0.01 -0.20 -0.04 0.93 0.71 1brsB1 ILE 4 HD13 -0.10 0.01 -0.03 -0.04 0.88 0.72 1brsB1 ASN 5 H -0.03 0.11 0.05 -0.55 8.53 8.12 1brsB1 ASN 5 HA 0.08 0.30 0.84 -0.75 4.76 5.22 1brsB1 ASN 5 HB2 -0.03 -0.00 0.17 -0.04 2.88 2.98 1brsB1 ASN 5 HB3 -0.10 0.10 -0.23 -0.04 2.79 2.52 1brsB1 ASN 5 HD21 -0.06 -0.00 -0.23 -0.04 7.03 6.69 1brsB1 ASN 5 HD22 -0.04 0.41 -0.07 -0.04 7.74 7.99 1brsB1 THR 6 H 0.00 0.06 0.07 -0.55 8.28 7.87 1brsB1 THR 6 HA -0.12 0.24 0.87 -0.75 4.39 4.62 1brsB1 THR 6 HB 0.02 0.01 0.15 -0.04 4.32 4.46 1brsB1 THR 6 HG23 -0.01 0.04 0.01 -0.04 1.22 1.22 1brsB1 PHE 7 H -0.10 0.22 0.14 -0.55 8.34 8.04 1brsB1 PHE 7 HA 0.06 0.13 0.35 -0.75 4.62 4.41 1brsB1 PHE 7 HB2 0.03 -0.03 0.14 -0.04 3.15 3.25 1brsB1 PHE 7 HB3 0.04 0.09 -0.04 -0.04 3.06 3.11 1brsB1 PHE 7 HD2 0.04 0.01 0.00 -0.04 7.28 7.29 1brsB1 PHE 7 HE2 0.03 0.11 -0.12 -0.04 7.38 7.36 1brsB1 PHE 7 HZ 0.00 0.07 0.05 -0.04 7.32 7.40 1brsB1 ASP 8 H 0.17 0.11 -0.07 -0.55 8.40 8.07 1brsB1 ASP 8 HA 0.11 0.14 0.48 -0.75 4.63 4.61 1brsB1 ASP 8 HB2 0.09 -0.06 0.10 -0.04 2.71 2.79 1brsB1 ASP 8 HB3 0.07 0.09 -0.02 -0.04 2.70 2.80 1brsB1 GLY 9 H 0.08 -0.04 -0.27 -0.55 8.43 7.65 1brsB1 GLY 9 HA2 0.09 0.12 0.35 -0.51 4.01 4.07 1brsB1 GLY 9 HA3 0.07 -0.04 0.25 -0.51 4.01 3.79 1brsB1 VAL 10 H 0.09 0.72 -0.18 -0.55 8.24 8.32 1brsB1 VAL 10 HA 0.11 0.10 0.53 -0.75 4.13 4.12 1brsB1 VAL 10 HB 0.08 0.03 -0.05 -0.04 2.12 2.13 1brsB1 VAL 10 HG13 -0.03 0.00 -0.14 -0.04 0.97 0.75 1brsB1 VAL 10 HG23 0.12 0.00 -0.19 -0.04 0.95 0.84 1brsB1 ALA 11 H 0.13 0.60 -0.10 -0.55 8.40 8.48 1brsB1 ALA 11 HA 0.12 0.01 0.40 -0.75 4.34 4.12 1brsB1 ALA 11 HB3 0.12 -0.01 0.02 -0.04 1.41 1.50 1brsB1 ASP 12 H 0.10 0.73 -0.10 -0.55 8.40 8.58 1brsB1 ASP 12 HA 0.02 0.04 0.46 -0.75 4.63 4.39 1brsB1 ASP 12 HB2 0.09 0.05 0.10 -0.04 2.71 2.91 1brsB1 ASP 12 HB3 0.03 -0.02 -0.01 -0.04 2.70 2.65 1brsB1 TYR 13 H 0.23 0.41 -0.28 -0.55 8.29 8.10 1brsB1 TYR 13 HA 0.18 -0.00 0.45 -0.75 4.56 4.43 1brsB1 TYR 13 HB2 0.10 0.15 0.19 -0.04 3.06 3.46 1brsB1 TYR 13 HB3 0.08 0.07 0.13 -0.04 2.98 3.22 1brsB1 TYR 13 HD2 0.11 0.18 -0.11 -0.04 7.15 7.29 1brsB1 TYR 13 HE2 -0.09 0.05 -0.23 -0.04 6.85 6.54 1brsB1 LEU 14 H 0.15 0.51 -0.11 -0.55 8.37 8.37 1brsB1 LEU 14 HA 0.06 0.05 0.40 -0.75 4.35 4.11 1brsB1 LEU 14 HB2 0.09 0.05 0.11 -0.04 1.64 1.86 1brsB1 LEU 14 HB3 0.22 -0.02 -0.10 -0.04 1.64 1.70 1brsB1 LEU 14 HG -0.05 0.07 -0.06 -0.04 1.64 1.56 1brsB1 LEU 14 HD13 -0.27 -0.03 -0.17 -0.04 0.93 0.42 1brsB1 LEU 14 HD23 -0.19 0.00 -0.35 -0.04 0.89 0.31 1brsB1 GLN 15 H 0.00 0.46 -0.19 -0.55 8.47 8.19 1brsB1 GLN 15 HA -0.11 0.03 0.33 -0.75 4.36 3.86 1brsB1 GLN 15 HB2 -0.02 0.17 0.21 -0.04 2.15 2.48 1brsB1 GLN 15 HB3 -0.09 0.02 0.00 -0.04 2.02 1.90 1brsB1 GLN 15 HG2 0.02 0.02 0.05 -0.04 2.40 2.45 1brsB1 GLN 15 HG3 0.07 -0.06 0.03 -0.04 2.39 2.39 1brsB1 GLN 15 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.91 1brsB1 GLN 15 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 1brsB1 THR 16 H -0.27 0.46 -0.14 -0.55 8.28 7.78 1brsB1 THR 16 HA -0.46 0.07 0.59 -0.75 4.39 3.83 1brsB1 THR 16 HB -1.12 -0.03 0.09 -0.04 4.32 3.21 1brsB1 THR 16 HG23 -0.98 -0.03 -0.12 -0.04 1.22 0.05 1brsB1 TYR 17 H -0.45 0.73 0.12 -0.55 8.29 8.14 1brsB1 TYR 17 HA -0.29 0.16 0.88 -0.75 4.56 4.56 1brsB1 TYR 17 HB2 -0.50 0.10 -0.00 -0.04 3.06 2.61 1brsB1 TYR 17 HB3 -0.24 -0.05 0.06 -0.04 2.98 2.71 1brsB1 TYR 17 HD2 -0.92 0.05 0.04 -0.04 7.15 6.28 1brsB1 TYR 17 HE2 -0.27 -0.04 -0.04 -0.04 6.85 6.47 1brsB1 HIS 18 H -0.24 0.57 -0.08 -0.55 8.41 8.11 1brsB1 HIS 18 HA -1.41 0.04 0.32 -0.75 4.63 2.83 1brsB1 HIS 18 HB2 -0.26 0.15 -0.42 -0.04 3.26 2.69 1brsB1 HIS 18 HB3 -0.16 -0.09 0.18 -0.04 3.20 3.09 1brsB1 HIS 18 HD2 -0.16 -0.07 -0.02 -0.04 6.97 6.69 1brsB1 HIS 18 HE1 -0.71 -0.02 0.04 -0.04 7.75 7.02 1brsB1 LYS 19 H 0.09 0.32 -0.08 -0.55 8.42 8.19 1brsB1 LYS 19 HA 0.25 0.02 0.37 -0.75 4.32 4.21 1brsB1 LYS 19 HB2 0.17 -0.06 0.08 -0.04 1.87 2.02 1brsB1 LYS 19 HB3 0.17 0.18 -0.12 -0.04 1.79 1.97 1brsB1 LYS 19 HG2 0.18 0.00 -0.33 -0.04 1.46 1.27 1brsB1 LYS 19 HG3 0.35 0.05 -0.54 -0.04 1.46 1.28 1brsB1 LYS 19 HD2 0.14 0.00 -0.10 -0.04 1.69 1.69 1brsB1 LYS 19 HD3 0.11 0.01 -0.08 -0.04 1.68 1.67 1brsB1 LYS 19 HE2 0.04 0.08 -0.08 -0.04 2.99 2.98 1brsB1 LYS 19 HE3 0.18 -0.07 -0.14 -0.04 2.99 2.92 1brsB1 LEU 20 H 0.13 0.11 0.06 -0.55 8.37 8.11 1brsB1 LEU 20 HA 0.02 0.07 0.49 -0.75 4.35 4.17 1brsB1 LEU 20 HB2 0.06 0.01 0.01 -0.04 1.64 1.69 1brsB1 LEU 20 HB3 0.00 0.11 -0.02 -0.04 1.64 1.69 1brsB1 LEU 20 HG -0.16 -0.03 -0.08 -0.04 1.64 1.34 1brsB1 LEU 20 HD13 -0.05 -0.01 -0.18 -0.04 0.93 0.64 1brsB1 LEU 20 HD23 -0.44 -0.00 -0.09 -0.04 0.89 0.31 1brsB1 PRO 21 HA -0.53 0.10 0.42 -0.51 4.44 3.91 1brsB1 PRO 21 HB2 -0.18 -0.07 0.04 -0.04 2.28 2.02 1brsB1 PRO 21 HB3 -0.70 0.04 0.09 -0.04 2.02 1.40 1brsB1 PRO 21 HG2 0.07 0.15 0.09 -0.04 2.03 2.30 1brsB1 PRO 21 HG3 -0.42 0.04 0.06 -0.04 2.03 1.67 1brsB1 PRO 21 HD2 0.03 0.07 0.16 -0.04 3.68 3.90 1brsB1 PRO 21 HD3 -0.04 0.18 0.20 -0.04 3.65 3.95 1brsB1 ASP 22 H -0.11 0.12 0.12 -0.55 8.40 7.98 1brsB1 ASP 22 HA 0.02 0.17 0.41 -0.75 4.63 4.48 1brsB1 ASP 22 HB2 -0.05 -0.03 0.06 -0.04 2.71 2.65 1brsB1 ASP 22 HB3 -0.02 0.04 0.13 -0.04 2.70 2.81 1brsB1 ASN 23 H -0.13 -0.02 -0.48 -0.55 8.53 7.36 1brsB1 ASN 23 HA -0.13 0.20 0.64 -0.75 4.76 4.72 1brsB1 ASN 23 HB2 -0.26 0.19 0.29 -0.04 2.88 3.06 1brsB1 ASN 23 HB3 -0.16 0.33 0.22 -0.04 2.79 3.14 1brsB1 ASN 23 HD21 -0.38 0.32 -0.04 -0.04 7.03 6.89 1brsB1 ASN 23 HD22 -0.52 0.05 -0.07 -0.04 7.74 7.17 1brsB1 TYR 24 H 0.04 0.27 -0.42 -0.55 8.29 7.63 1brsB1 TYR 24 HA -0.05 0.25 1.06 -0.75 4.56 5.06 1brsB1 TYR 24 HB2 -0.01 0.10 -0.03 -0.04 3.06 3.08 1brsB1 TYR 24 HB3 0.00 -0.01 -0.19 -0.04 2.98 2.74 1brsB1 TYR 24 HD2 -0.05 0.07 -0.36 -0.04 7.15 6.77 1brsB1 TYR 24 HE2 -0.05 0.09 0.03 -0.04 6.85 6.87 1brsB1 ILE 25 H 0.04 0.64 0.41 -0.55 8.25 8.79 1brsB1 ILE 25 HA 0.04 0.11 0.76 -0.75 4.18 4.33 1brsB1 ILE 25 HB -0.02 -0.09 0.02 -0.04 1.89 1.76 1brsB1 ILE 25 HG12 -0.12 0.08 -0.11 -0.04 1.49 1.30 1brsB1 ILE 25 HG13 -0.14 -0.09 -0.19 -0.04 1.21 0.75 1brsB1 ILE 25 HG23 -0.02 0.03 -0.33 -0.04 0.93 0.56 1brsB1 ILE 25 HD13 -0.10 0.01 -0.18 -0.04 0.88 0.57 1brsB1 THR 26 H 0.03 0.12 0.17 -0.55 8.28 8.05 1brsB1 THR 26 HA 0.03 0.14 0.59 -0.75 4.39 4.40 1brsB1 THR 26 HB 0.06 -0.11 0.11 -0.04 4.32 4.34 1brsB1 THR 26 HG23 0.06 0.05 -0.06 -0.04 1.22 1.23 1brsB1 LYS 27 H 0.07 0.16 0.15 -0.55 8.42 8.25 1brsB1 LYS 27 HA 0.07 0.12 0.37 -0.75 4.32 4.13 1brsB1 LYS 27 HB2 0.16 -0.02 0.14 -0.04 1.87 2.12 1brsB1 LYS 27 HB3 0.37 0.06 0.02 -0.04 1.79 2.21 1brsB1 LYS 27 HG2 0.33 0.04 0.04 -0.04 1.46 1.83 1brsB1 LYS 27 HG3 0.11 -0.06 0.09 -0.04 1.46 1.56 1brsB1 LYS 27 HD2 0.14 -0.00 0.04 -0.04 1.69 1.82 1brsB1 LYS 27 HD3 0.21 0.04 0.01 -0.04 1.68 1.90 1brsB1 LYS 27 HE2 0.21 0.02 -0.02 -0.04 2.99 3.16 1brsB1 LYS 27 HE3 0.14 -0.04 -0.02 -0.04 2.99 3.03 1brsB1 SER 28 H 0.10 0.09 -0.08 -0.55 8.46 8.02 1brsB1 SER 28 HA 0.11 0.10 0.36 -0.75 4.49 4.31 1brsB1 SER 28 HB2 0.06 0.08 0.07 -0.04 3.95 4.12 1brsB1 SER 28 HB3 0.07 -0.04 0.11 -0.04 3.93 4.02 1brsB1 GLU 29 H 0.06 0.02 -0.36 -0.55 8.60 7.77 1brsB1 GLU 29 HA 0.05 0.13 0.45 -0.75 4.29 4.16 1brsB1 GLU 29 HB2 0.02 -0.06 0.13 -0.04 2.09 2.14 1brsB1 GLU 29 HB3 0.02 0.12 -0.02 -0.04 1.99 2.07 1brsB1 GLU 29 HG2 0.03 0.09 0.04 -0.04 2.34 2.46 1brsB1 GLU 29 HG3 0.04 -0.10 0.02 -0.04 2.34 2.26 1brsB1 ALA 30 H 0.05 0.42 -0.24 -0.55 8.40 8.08 1brsB1 ALA 30 HA 0.02 0.12 0.32 -0.75 4.34 4.05 1brsB1 ALA 30 HB3 -0.14 0.01 -0.02 -0.04 1.41 1.23 1brsB1 GLN 31 H 0.26 0.55 -0.10 -0.55 8.47 8.64 1brsB1 GLN 31 HA 0.22 0.13 0.57 -0.75 4.36 4.52 1brsB1 GLN 31 HB2 0.16 0.04 0.13 -0.04 2.15 2.44 1brsB1 GLN 31 HB3 0.09 0.00 0.05 -0.04 2.02 2.12 1brsB1 GLN 31 HG2 0.06 0.12 0.03 -0.04 2.40 2.57 1brsB1 GLN 31 HG3 0.57 0.02 0.02 -0.04 2.39 2.96 1brsB1 GLN 31 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.86 1brsB1 GLN 31 HE22 -0.27 -0.08 -0.02 -0.04 7.69 7.28 1brsB1 ALA 32 H 0.10 0.37 -0.32 -0.55 8.40 8.00 1brsB1 ALA 32 HA 0.05 0.01 0.35 -0.75 4.34 4.00 1brsB1 ALA 32 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 1brsB1 LEU 33 H 0.09 0.20 -0.44 -0.55 8.37 7.66 1brsB1 LEU 33 HA 0.04 0.10 0.59 -0.75 4.35 4.33 1brsB1 LEU 33 HB2 0.07 0.00 0.07 -0.04 1.64 1.74 1brsB1 LEU 33 HB3 0.04 0.13 0.09 -0.04 1.64 1.86 1brsB1 LEU 33 HG 0.03 0.07 0.01 -0.04 1.64 1.72 1brsB1 LEU 33 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 1brsB1 LEU 33 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 1brsB1 GLY 34 H 0.10 0.36 -0.37 -0.55 8.43 7.98 1brsB1 GLY 34 HA2 0.06 0.00 0.23 -0.51 4.01 3.79 1brsB1 GLY 34 HA3 0.07 0.17 0.83 -0.51 4.01 4.57 1brsB1 TRP 35 H 0.27 0.48 0.07 -0.55 7.97 8.25 1brsB1 TRP 35 HA -0.01 -0.02 0.30 -0.75 4.62 4.13 1brsB1 TRP 35 HB2 -0.01 0.09 -0.12 -0.04 3.23 3.15 1brsB1 TRP 35 HB3 -0.00 -0.03 -0.39 -0.04 3.23 2.77 1brsB1 TRP 35 HD1 -0.03 -0.08 -0.22 -0.04 7.22 6.85 1brsB1 TRP 35 HE1 -0.05 0.02 -0.08 -0.04 10.20 10.05 1brsB1 TRP 35 HE3 0.01 0.06 -0.14 -0.04 7.59 7.48 1brsB1 TRP 35 HZ2 -0.01 0.03 -0.00 -0.04 7.44 7.42 1brsB1 TRP 35 HZ3 0.02 -0.06 0.01 -0.04 7.13 7.06 1brsB1 TRP 35 HH2 0.02 0.01 -0.01 -0.04 7.19 7.17 1brsB1 VAL 36 H -0.11 0.15 0.04 -0.55 8.24 7.78 1brsB1 VAL 36 HA -0.40 0.21 0.80 -0.75 4.13 3.99 1brsB1 VAL 36 HB -0.10 -0.00 0.14 -0.04 2.12 2.12 1brsB1 VAL 36 HG13 -0.14 -0.05 -0.02 -0.04 0.97 0.72 1brsB1 VAL 36 HG23 -0.08 0.09 -0.13 -0.04 0.95 0.79 1brsB1 ALA 37 H -0.93 0.27 0.03 -0.55 8.40 7.22 1brsB1 ALA 37 HA -0.53 0.04 0.42 -0.75 4.34 3.52 1brsB1 ALA 37 HB3 -0.42 0.04 0.06 -0.04 1.41 1.05 1brsB1 SER 38 H -0.15 0.11 -0.15 -0.55 8.46 7.72 1brsB1 SER 38 HA 0.17 0.13 0.42 -0.75 4.49 4.46 1brsB1 SER 38 HB2 0.04 0.08 0.06 -0.04 3.95 4.09 1brsB1 SER 38 HB3 0.00 0.01 0.07 -0.04 3.93 3.97 1brsB1 LYS 39 H -0.05 0.18 -0.39 -0.55 8.42 7.60 1brsB1 LYS 39 HA 0.08 0.16 0.63 -0.75 4.32 4.44 1brsB1 LYS 39 HB2 -0.04 0.04 0.14 -0.04 1.87 1.97 1brsB1 LYS 39 HB3 0.00 0.03 0.05 -0.04 1.79 1.83 1brsB1 LYS 39 HG2 0.02 0.06 -0.03 -0.04 1.46 1.46 1brsB1 LYS 39 HG3 -0.03 -0.12 -0.03 -0.04 1.46 1.23 1brsB1 LYS 39 HD2 0.00 0.03 0.01 -0.04 1.69 1.70 1brsB1 LYS 39 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1brsB1 LYS 39 HE2 -0.04 -0.04 0.02 -0.04 2.99 2.89 1brsB1 LYS 39 HE3 -0.01 -0.06 0.06 -0.04 2.99 2.93 1brsB1 GLY 40 H -0.10 0.30 -0.23 -0.55 8.43 7.86 1brsB1 GLY 40 HA2 -0.38 0.04 0.23 -0.51 4.01 3.38 1brsB1 GLY 40 HA3 -1.47 0.03 0.30 -0.51 4.01 2.36 1brsB1 ASN 41 H 0.06 0.14 -0.17 -0.55 8.53 8.00 1brsB1 ASN 41 HA 0.02 0.26 0.80 -0.75 4.76 5.08 1brsB1 ASN 41 HB2 0.05 0.01 0.12 -0.04 2.88 3.03 1brsB1 ASN 41 HB3 0.02 0.10 -0.08 -0.04 2.79 2.79 1brsB1 ASN 41 HD21 0.06 0.34 0.07 -0.04 7.03 7.46 1brsB1 ASN 41 HD22 0.05 0.03 -0.01 -0.04 7.74 7.76 1brsB1 LEU 42 H 0.25 0.18 -0.26 -0.55 8.37 7.99 1brsB1 LEU 42 HA 0.05 0.04 0.24 -0.75 4.35 3.93 1brsB1 LEU 42 HB2 -0.41 -0.07 -0.01 -0.04 1.64 1.11 1brsB1 LEU 42 HB3 0.02 0.08 -0.05 -0.04 1.64 1.65 1brsB1 LEU 42 HG -0.15 0.18 -0.30 -0.04 1.64 1.33 1brsB1 LEU 42 HD13 -0.68 -0.02 -0.11 -0.04 0.93 0.09 1brsB1 LEU 42 HD23 -0.55 0.00 -0.22 -0.04 0.89 0.08 1brsB1 ALA 43 H 0.07 0.03 -0.24 -0.55 8.40 7.72 1brsB1 ALA 43 HA 0.01 0.20 0.35 -0.75 4.34 4.14 1brsB1 ALA 43 HB3 -0.02 0.03 0.16 -0.04 1.41 1.54 1brsB1 ASP 44 H 0.04 0.33 -0.35 -0.55 8.40 7.87 1brsB1 ASP 44 HA 0.01 0.06 0.43 -0.75 4.63 4.38 1brsB1 ASP 44 HB2 0.05 0.20 0.15 -0.04 2.71 3.07 1brsB1 ASP 44 HB3 0.03 0.01 -0.10 -0.04 2.70 2.60 1brsB1 VAL 45 H 0.05 0.21 -0.11 -0.55 8.24 7.84 1brsB1 VAL 45 HA 0.03 0.16 0.70 -0.75 4.13 4.27 1brsB1 VAL 45 HB 0.07 0.30 -0.06 -0.04 2.12 2.38 1brsB1 VAL 45 HG13 0.07 0.01 -0.20 -0.04 0.97 0.81 1brsB1 VAL 45 HG23 0.12 -0.04 -0.31 -0.04 0.95 0.67 1brsB1 ALA 46 H 0.00 0.31 -0.35 -0.55 8.40 7.82 1brsB1 ALA 46 HA -0.02 0.15 0.58 -0.75 4.34 4.30 1brsB1 ALA 46 HB3 -0.05 -0.01 -0.06 -0.04 1.41 1.25 1brsB1 PRO 47 HA -0.02 0.01 0.59 -0.51 4.44 4.50 1brsB1 PRO 47 HB2 -0.02 -0.02 0.05 -0.04 2.28 2.24 1brsB1 PRO 47 HB3 -0.02 0.03 0.13 -0.04 2.02 2.12 1brsB1 PRO 47 HG2 -0.01 -0.02 0.03 -0.04 2.03 1.99 1brsB1 PRO 47 HG3 -0.01 0.13 0.02 -0.04 2.03 2.13 1brsB1 PRO 47 HD2 -0.01 0.08 0.02 -0.04 3.68 3.72 1brsB1 PRO 47 HD3 -0.00 0.14 -0.51 -0.04 3.65 3.24 1brsB1 GLY 48 H -0.04 0.12 0.24 -0.55 8.43 8.20 1brsB1 GLY 48 HA2 -0.07 -0.04 0.33 -0.51 4.01 3.73 1brsB1 GLY 48 HA3 -0.06 0.05 0.43 -0.51 4.01 3.92 1brsB1 LYS 49 H -0.05 0.45 -0.31 -0.55 8.42 7.95 1brsB1 LYS 49 HA -0.16 0.33 0.83 -0.75 4.32 4.57 1brsB1 LYS 49 HB2 -0.11 -0.04 -0.11 -0.04 1.87 1.58 1brsB1 LYS 49 HB3 -0.12 -0.06 -0.05 -0.04 1.79 1.52 1brsB1 LYS 49 HG2 -0.06 0.09 -0.31 -0.04 1.46 1.13 1brsB1 LYS 49 HG3 -0.06 -0.09 -0.15 -0.04 1.46 1.11 1brsB1 LYS 49 HD2 -0.07 -0.03 -0.29 -0.04 1.69 1.26 1brsB1 LYS 49 HD3 -0.10 0.07 -0.22 -0.04 1.68 1.38 1brsB1 LYS 49 HE2 -0.05 0.08 -0.12 -0.04 2.99 2.86 1brsB1 LYS 49 HE3 -0.04 -0.07 -0.09 -0.04 2.99 2.76 1brsB1 SER 50 H -0.26 0.63 0.43 -0.55 8.46 8.72 1brsB1 SER 50 HA -0.20 0.11 0.80 -0.75 4.49 4.45 1brsB1 SER 50 HB2 -0.50 0.01 -0.03 -0.04 3.95 3.38 1brsB1 SER 50 HB3 -0.03 -0.10 0.06 -0.04 3.93 3.83 1brsB1 ILE 51 H -0.31 0.08 0.14 -0.55 8.25 7.61 1brsB1 ILE 51 HA -0.17 0.33 0.62 -0.75 4.18 4.21 1brsB1 ILE 51 HB -0.20 -0.05 0.16 -0.04 1.89 1.76 1brsB1 ILE 51 HG12 -0.71 0.01 -0.00 -0.04 1.49 0.75 1brsB1 ILE 51 HG13 -0.72 -0.04 -0.01 -0.04 1.21 0.40 1brsB1 ILE 51 HG23 -0.04 -0.04 -0.11 -0.04 0.93 0.70 1brsB1 ILE 51 HD13 -0.88 0.00 -0.15 -0.04 0.88 -0.19 1brsB1 GLY 52 H 0.07 0.70 0.30 -0.55 8.43 8.95 1brsB1 GLY 52 HA2 0.05 -0.01 0.55 -0.51 4.01 4.09 1brsB1 GLY 52 HA3 0.01 0.09 0.46 -0.51 4.01 4.06 1brsB1 GLY 53 H 0.09 1.06 0.43 -0.55 8.43 9.47 1brsB1 GLY 53 HA2 0.20 0.04 0.32 -0.51 4.01 4.06 1brsB1 GLY 53 HA3 0.10 0.22 0.87 -0.51 4.01 4.69 1brsB1 ASP 54 H 0.07 0.05 -0.04 -0.55 8.40 7.94 1brsB1 ASP 54 HA 0.05 0.12 0.55 -0.75 4.63 4.59 1brsB1 ASP 54 HB2 0.09 -0.01 0.04 -0.04 2.71 2.79 1brsB1 ASP 54 HB3 0.07 0.14 0.03 -0.04 2.70 2.91 1brsB1 ILE 55 H 0.03 0.08 0.20 -0.55 8.25 8.01 1brsB1 ILE 55 HA 0.02 0.26 0.64 -0.75 4.18 4.35 1brsB1 ILE 55 HB 0.01 -0.08 0.17 -0.04 1.89 1.95 1brsB1 ILE 55 HG12 -0.00 -0.01 0.08 -0.04 1.49 1.52 1brsB1 ILE 55 HG13 -0.01 -0.01 0.05 -0.04 1.21 1.21 1brsB1 ILE 55 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.74 1brsB1 ILE 55 HD13 -0.03 0.05 0.05 -0.04 0.88 0.91 1brsB1 PHE 56 H 0.15 0.76 0.05 -0.55 8.34 8.75 1brsB1 PHE 56 HA -0.03 0.09 0.74 -0.75 4.62 4.67 1brsB1 PHE 56 HB2 0.02 0.01 -0.31 -0.04 3.15 2.82 1brsB1 PHE 56 HB3 0.06 -0.03 -0.24 -0.04 3.06 2.81 1brsB1 PHE 56 HD2 -0.19 0.07 -0.11 -0.04 7.28 7.01 1brsB1 PHE 56 HE2 -0.49 0.05 -0.08 -0.04 7.38 6.81 1brsB1 PHE 56 HZ 0.01 0.07 -0.07 -0.04 7.32 7.29 1brsB1 SER 57 H -0.50 0.16 0.05 -0.55 8.46 7.61 1brsB1 SER 57 HA -0.18 0.23 0.60 -0.75 4.49 4.38 1brsB1 SER 57 HB2 -0.27 -0.04 0.04 -0.04 3.95 3.64 1brsB1 SER 57 HB3 -0.18 0.07 0.07 -0.04 3.93 3.84 1brsB1 ASN 58 H -1.75 0.02 -0.29 -0.55 8.53 5.96 1brsB1 ASN 58 HA -0.60 -0.05 0.22 -0.75 4.76 3.58 1brsB1 ASN 58 HB2 -0.35 0.01 -0.21 -0.04 2.88 2.29 1brsB1 ASN 58 HB3 -0.23 0.24 -0.25 -0.04 2.79 2.50 1brsB1 ASN 58 HD21 -0.25 0.56 -0.11 -0.04 7.03 7.18 1brsB1 ASN 58 HD22 -0.14 0.03 -0.14 -0.04 7.74 7.45 1brsB1 ARG 59 H -0.47 0.02 -0.19 -0.55 8.46 7.26 1brsB1 ARG 59 HA -0.17 0.18 0.25 -0.75 4.34 3.85 1brsB1 ARG 59 HB2 -0.21 -0.04 0.03 -0.04 1.90 1.64 1brsB1 ARG 59 HB3 -0.13 0.08 -0.01 -0.04 1.80 1.70 1brsB1 ARG 59 HG2 -0.16 0.09 -0.03 -0.04 1.67 1.53 1brsB1 ARG 59 HG3 -0.29 -0.15 -0.13 -0.04 1.67 1.05 1brsB1 ARG 59 HD2 -0.20 -0.00 -0.02 -0.04 3.22 2.95 1brsB1 ARG 59 HD3 -0.13 0.06 -0.02 -0.04 3.22 3.09 1brsB1 GLU 60 H -0.11 -0.03 -0.24 -0.55 8.60 7.68 1brsB1 GLU 60 HA -0.04 0.22 0.68 -0.75 4.29 4.39 1brsB1 GLU 60 HB2 0.05 -0.06 0.01 -0.04 2.09 2.05 1brsB1 GLU 60 HB3 0.01 0.08 0.11 -0.04 1.99 2.15 1brsB1 GLU 60 HG2 -0.04 -0.17 -0.18 -0.04 2.34 1.91 1brsB1 GLU 60 HG3 0.02 0.07 -0.02 -0.04 2.34 2.37 1brsB1 GLY 61 H -0.14 0.52 -0.35 -0.55 8.43 7.93 1brsB1 GLY 61 HA2 -0.13 0.10 0.29 -0.51 4.01 3.76 1brsB1 GLY 61 HA3 -0.07 0.07 0.33 -0.51 4.01 3.83 1brsB1 LYS 62 H -0.12 -0.11 -0.45 -0.55 8.42 7.19 1brsB1 LYS 62 HA -0.07 0.16 0.43 -0.75 4.32 4.09 1brsB1 LYS 62 HB2 -0.00 -0.12 -0.08 -0.04 1.87 1.63 1brsB1 LYS 62 HB3 0.08 -0.02 -0.03 -0.04 1.79 1.78 1brsB1 LYS 62 HG2 0.05 0.07 -0.05 -0.04 1.46 1.49 1brsB1 LYS 62 HG3 0.08 -0.05 -0.11 -0.04 1.46 1.34 1brsB1 LYS 62 HD2 0.40 -0.02 -0.11 -0.04 1.69 1.93 1brsB1 LYS 62 HD3 0.18 -0.04 0.01 -0.04 1.68 1.79 1brsB1 LYS 62 HE2 0.06 0.01 0.08 -0.04 2.99 3.10 1brsB1 LYS 62 HE3 0.07 -0.02 0.02 -0.04 2.99 3.01 1brsB1 LEU 63 H -0.48 -0.05 -0.22 -0.55 8.37 7.08 1brsB1 LEU 63 HA -0.68 0.18 0.70 -0.75 4.35 3.80 1brsB1 LEU 63 HB2 -1.24 -0.04 -0.16 -0.04 1.64 0.15 1brsB1 LEU 63 HB3 -1.76 0.07 -0.13 -0.04 1.64 -0.22 1brsB1 LEU 63 HG -1.30 -0.12 -0.20 -0.04 1.64 -0.03 1brsB1 LEU 63 HD13 -1.70 -0.01 -0.17 -0.04 0.93 -0.99 1brsB1 LEU 63 HD23 -1.52 0.04 -0.22 -0.04 0.89 -0.85 1brsB1 PRO 64 HA 0.03 0.07 0.35 -0.51 4.44 4.38 1brsB1 PRO 64 HB2 0.17 0.04 -0.04 -0.04 2.28 2.42 1brsB1 PRO 64 HB3 0.11 0.05 0.06 -0.04 2.02 2.19 1brsB1 PRO 64 HG2 0.49 -0.03 0.04 -0.04 2.03 2.49 1brsB1 PRO 64 HG3 0.28 0.03 0.04 -0.04 2.03 2.34 1brsB1 PRO 64 HD2 -0.52 0.00 0.12 -0.04 3.68 3.24 1brsB1 PRO 64 HD3 -0.11 0.21 0.13 -0.04 3.65 3.83 1brsB1 GLY 65 H 0.05 0.14 0.19 -0.55 8.43 8.26 1brsB1 GLY 65 HA2 0.23 0.17 0.80 -0.51 4.01 4.70 1brsB1 GLY 65 HA3 0.07 0.03 0.30 -0.51 4.01 3.90 1brsB1 LYS 66 H 0.05 0.29 0.16 -0.55 8.42 8.36 1brsB1 LYS 66 HA 0.01 0.01 0.35 -0.75 4.32 3.94 1brsB1 LYS 66 HB2 0.00 -0.01 0.18 -0.04 1.87 2.00 1brsB1 LYS 66 HB3 0.02 0.11 -0.27 -0.04 1.79 1.60 1brsB1 LYS 66 HG2 -0.05 -0.14 -0.25 -0.04 1.46 0.99 1brsB1 LYS 66 HG3 -0.03 0.28 -0.36 -0.04 1.46 1.31 1brsB1 LYS 66 HD2 -0.00 0.00 -0.07 -0.04 1.69 1.58 1brsB1 LYS 66 HD3 -0.04 -0.04 -0.11 -0.04 1.68 1.45 1brsB1 LYS 66 HE2 -0.03 0.14 -0.04 -0.04 2.99 3.03 1brsB1 LYS 66 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1brsB1 SER 67 H -0.01 0.15 0.14 -0.55 8.46 8.20 1brsB1 SER 67 HA -0.02 -0.00 0.43 -0.75 4.49 4.14 1brsB1 SER 67 HB2 -0.01 0.00 0.18 -0.04 3.95 4.08 1brsB1 SER 67 HB3 -0.02 0.06 -0.02 -0.04 3.93 3.91 1brsB1 GLY 68 H -0.03 0.11 0.21 -0.55 8.43 8.17 1brsB1 GLY 68 HA2 -0.05 -0.00 0.34 -0.51 4.01 3.79 1brsB1 GLY 68 HA3 -0.05 0.10 0.48 -0.51 4.01 4.02 1brsB1 ARG 69 H -0.07 0.84 -0.25 -0.55 8.46 8.43 1brsB1 ARG 69 HA -0.22 0.08 0.78 -0.75 4.34 4.22 1brsB1 ARG 69 HB2 -0.16 0.02 -0.05 -0.04 1.90 1.66 1brsB1 ARG 69 HB3 -0.10 0.02 0.12 -0.04 1.80 1.80 1brsB1 ARG 69 HG2 -0.62 0.01 -0.36 -0.04 1.67 0.65 1brsB1 ARG 69 HG3 -0.53 -0.19 0.04 -0.04 1.67 0.94 1brsB1 ARG 69 HD2 -0.03 0.11 -0.08 -0.04 3.22 3.18 1brsB1 ARG 69 HD3 -0.75 -0.05 -0.09 -0.04 3.22 2.29 1brsB1 THR 70 H -0.31 0.12 0.27 -0.55 8.28 7.81 1brsB1 THR 70 HA -0.07 0.22 0.97 -0.75 4.39 4.76 1brsB1 THR 70 HB -0.06 0.02 0.13 -0.04 4.32 4.37 1brsB1 THR 70 HG23 -0.08 0.04 -0.13 -0.04 1.22 1.00 1brsB1 TRP 71 H 0.18 0.24 0.19 -0.55 7.97 8.02 1brsB1 TRP 71 HA -0.19 0.22 0.89 -0.75 4.62 4.78 1brsB1 TRP 71 HB2 0.05 0.16 0.06 -0.04 3.23 3.47 1brsB1 TRP 71 HB3 0.04 -0.03 -0.02 -0.04 3.23 3.18 1brsB1 TRP 71 HD1 -0.08 0.04 -0.19 -0.04 7.22 6.96 1brsB1 TRP 71 HE1 -0.11 0.30 -0.24 -0.04 10.20 10.12 1brsB1 TRP 71 HE3 -0.12 0.03 -0.38 -0.04 7.59 7.07 1brsB1 TRP 71 HZ2 -0.13 0.16 -0.09 -0.04 7.44 7.34 1brsB1 TRP 71 HZ3 0.07 0.12 -0.34 -0.04 7.13 6.94 1brsB1 TRP 71 HH2 0.01 -0.04 -0.17 -0.04 7.19 6.95 1brsB1 ARG 72 H -0.13 0.52 0.34 -0.55 8.46 8.63 1brsB1 ARG 72 HA -0.05 0.12 0.82 -0.75 4.34 4.47 1brsB1 ARG 72 HB2 -1.25 0.07 -0.02 -0.04 1.90 0.67 1brsB1 ARG 72 HB3 -0.41 -0.04 -0.07 -0.04 1.80 1.24 1brsB1 ARG 72 HG2 -0.08 -0.02 -0.33 -0.04 1.67 1.20 1brsB1 ARG 72 HG3 -0.17 0.00 -0.41 -0.04 1.67 1.05 1brsB1 ARG 72 HD2 -0.14 0.01 -0.13 -0.04 3.22 2.91 1brsB1 ARG 72 HD3 0.02 0.07 -0.07 -0.04 3.22 3.21 1brsB1 GLU 73 H 0.01 0.56 0.20 -0.55 8.60 8.82 1brsB1 GLU 73 HA 0.06 0.37 1.00 -0.75 4.29 4.97 1brsB1 GLU 73 HB2 0.08 0.03 0.09 -0.04 2.09 2.25 1brsB1 GLU 73 HB3 -0.04 -0.06 -0.09 -0.04 1.99 1.75 1brsB1 GLU 73 HG2 0.19 0.10 -0.13 -0.04 2.34 2.45 1brsB1 GLU 73 HG3 0.14 -0.09 -0.19 -0.04 2.34 2.16 1brsB1 ALA 74 H 0.11 0.60 0.39 -0.55 8.40 8.96 1brsB1 ALA 74 HA 0.02 0.03 0.84 -0.75 4.34 4.47 1brsB1 ALA 74 HB3 -0.32 0.04 0.03 -0.04 1.41 1.11 1brsB1 ASP 75 H 0.11 0.70 0.37 -0.55 8.40 9.04 1brsB1 ASP 75 HA 0.06 0.13 0.76 -0.75 4.63 4.83 1brsB1 ASP 75 HB2 0.06 0.04 0.20 -0.04 2.71 2.96 1brsB1 ASP 75 HB3 0.03 0.02 0.01 -0.04 2.70 2.73 1brsB1 ILE 76 H -0.01 0.56 0.27 -0.55 8.25 8.53 1brsB1 ILE 76 HA -0.04 0.25 0.82 -0.75 4.18 4.45 1brsB1 ILE 76 HB -0.45 -0.05 -0.20 -0.04 1.89 1.15 1brsB1 ILE 76 HG12 -0.03 -0.00 -0.45 -0.04 1.49 0.97 1brsB1 ILE 76 HG13 -0.14 -0.04 -0.29 -0.04 1.21 0.70 1brsB1 ILE 76 HG23 -1.32 0.01 -0.08 -0.04 0.93 -0.50 1brsB1 ILE 76 HD13 -0.03 0.02 -0.35 -0.04 0.88 0.48 1brsB1 ASN 77 H -0.11 0.67 0.29 -0.55 8.53 8.83 1brsB1 ASN 77 HA -0.07 0.03 0.30 -0.75 4.76 4.27 1brsB1 ASN 77 HB2 -0.05 0.11 0.02 -0.04 2.88 2.91 1brsB1 ASN 77 HB3 -0.04 0.01 0.22 -0.04 2.79 2.95 1brsB1 ASN 77 HD21 -0.05 -0.06 -0.01 -0.04 7.03 6.88 1brsB1 ASN 77 HD22 -0.02 0.04 -0.05 -0.04 7.74 7.66 1brsB1 TYR 78 H 0.11 0.09 -0.35 -0.55 8.29 7.59 1brsB1 TYR 78 HA -0.03 0.10 0.69 -0.75 4.56 4.57 1brsB1 TYR 78 HB2 -0.02 -0.04 -0.06 -0.04 3.06 2.90 1brsB1 TYR 78 HB3 -0.05 0.02 -0.06 -0.04 2.98 2.85 1brsB1 TYR 78 HD2 -0.05 0.03 -0.20 -0.04 7.15 6.88 1brsB1 TYR 78 HE2 -0.06 0.23 -0.44 -0.04 6.85 6.53 1brsB1 THR 79 H -0.72 0.07 0.15 -0.55 8.28 7.24 1brsB1 THR 79 HA -0.28 0.26 0.86 -0.75 4.39 4.48 1brsB1 THR 79 HB -0.24 -0.02 0.09 -0.04 4.32 4.11 1brsB1 THR 79 HG23 -0.14 0.00 -0.10 -0.04 1.22 0.94 1brsB1 SER 80 H -0.65 0.19 0.23 -0.55 8.46 7.69 1brsB1 SER 80 HA -0.29 0.09 0.56 -0.75 4.49 4.09 1brsB1 SER 80 HB2 -0.09 -0.05 0.09 -0.04 3.95 3.86 1brsB1 SER 80 HB3 -0.15 0.14 -0.19 -0.04 3.93 3.68 1brsB1 GLY 81 H -0.00 0.03 0.16 -0.55 8.43 8.07 1brsB1 GLY 81 HA2 -0.12 0.16 0.43 -0.51 4.01 3.97 1brsB1 GLY 81 HA3 -0.00 0.16 0.77 -0.51 4.01 4.43 1brsB1 PHE 82 H 0.18 0.10 0.21 -0.55 8.34 8.28 1brsB1 PHE 82 HA 0.18 -0.00 0.56 -0.75 4.62 4.60 1brsB1 PHE 82 HB2 0.07 -0.01 0.13 -0.04 3.15 3.31 1brsB1 PHE 82 HB3 0.08 0.09 0.08 -0.04 3.06 3.27 1brsB1 PHE 82 HD2 0.07 -0.02 0.10 -0.04 7.28 7.39 1brsB1 PHE 82 HE2 0.04 0.01 -0.04 -0.04 7.38 7.35 1brsB1 PHE 82 HZ 0.03 0.13 -0.21 -0.04 7.32 7.24 1brsB1 ARG 83 H 0.30 0.04 0.18 -0.55 8.46 8.43 1brsB1 ARG 83 HA 0.19 0.03 0.48 -0.75 4.34 4.29 1brsB1 ARG 83 HB2 0.18 -0.03 0.14 -0.04 1.90 2.15 1brsB1 ARG 83 HB3 0.10 0.09 0.10 -0.04 1.80 2.05 1brsB1 ARG 83 HG2 -0.23 0.01 0.04 -0.04 1.67 1.45 1brsB1 ARG 83 HG3 0.10 -0.02 0.07 -0.04 1.67 1.78 1brsB1 ARG 83 HD2 0.10 -0.04 0.01 -0.04 3.22 3.26 1brsB1 ARG 83 HD3 0.30 -0.01 0.04 -0.04 3.22 3.51 1brsB1 ASN 84 H 0.15 0.06 0.16 -0.55 8.53 8.35 1brsB1 ASN 84 HA 0.07 0.21 0.70 -0.75 4.76 4.98 1brsB1 ASN 84 HB2 0.06 -0.14 0.22 -0.04 2.88 2.98 1brsB1 ASN 84 HB3 0.10 0.12 0.11 -0.04 2.79 3.07 1brsB1 ASN 84 HD21 0.07 0.39 -0.00 -0.04 7.03 7.44 1brsB1 ASN 84 HD22 0.07 0.07 -0.04 -0.04 7.74 7.80 1brsB1 SER 85 H 0.03 0.19 0.13 -0.55 8.46 8.25 1brsB1 SER 85 HA 0.05 0.18 0.64 -0.75 4.49 4.60 1brsB1 SER 85 HB2 0.03 -0.15 0.03 -0.04 3.95 3.81 1brsB1 SER 85 HB3 -0.06 0.07 -0.02 -0.04 3.93 3.88 1brsB1 ASP 86 H 0.05 0.15 -0.15 -0.55 8.40 7.89 1brsB1 ASP 86 HA 0.11 0.24 1.05 -0.75 4.63 5.28 1brsB1 ASP 86 HB2 -0.01 0.21 0.12 -0.04 2.71 2.98 1brsB1 ASP 86 HB3 0.09 -0.03 -0.02 -0.04 2.70 2.70 1brsB1 ARG 87 H 0.17 0.66 0.46 -0.55 8.46 9.19 1brsB1 ARG 87 HA 0.07 0.21 1.10 -0.75 4.34 4.97 1brsB1 ARG 87 HB2 -0.11 -0.11 -0.05 -0.04 1.90 1.59 1brsB1 ARG 87 HB3 0.03 0.07 -0.01 -0.04 1.80 1.85 1brsB1 ARG 87 HG2 -0.15 -0.08 -0.68 -0.04 1.67 0.71 1brsB1 ARG 87 HG3 -0.64 -0.05 -0.20 -0.04 1.67 0.74 1brsB1 ARG 87 HD2 0.14 -0.05 -0.18 -0.04 3.22 3.09 1brsB1 ARG 87 HD3 0.06 0.11 -0.13 -0.04 3.22 3.22 1brsB1 ILE 88 H 0.13 0.80 0.39 -0.55 8.25 9.02 1brsB1 ILE 88 HA 0.29 0.21 1.05 -0.75 4.18 4.98 1brsB1 ILE 88 HB 0.24 -0.06 -0.02 -0.04 1.89 2.00 1brsB1 ILE 88 HG12 0.26 0.06 -0.02 -0.04 1.49 1.76 1brsB1 ILE 88 HG13 0.29 0.04 0.11 -0.04 1.21 1.62 1brsB1 ILE 88 HG23 0.13 0.02 -0.10 -0.04 0.93 0.94 1brsB1 ILE 88 HD13 0.19 -0.01 -0.11 -0.04 0.88 0.91 1brsB1 LEU 89 H 0.24 0.72 0.30 -0.55 8.37 9.09 1brsB1 LEU 89 HA 0.10 0.25 0.99 -0.75 4.35 4.93 1brsB1 LEU 89 HB2 0.09 -0.07 0.03 -0.04 1.64 1.65 1brsB1 LEU 89 HB3 -0.18 0.02 -0.06 -0.04 1.64 1.38 1brsB1 LEU 89 HG -0.43 -0.02 -0.18 -0.04 1.64 0.97 1brsB1 LEU 89 HD13 -0.62 0.02 -0.13 -0.04 0.93 0.16 1brsB1 LEU 89 HD23 0.15 -0.06 -0.47 -0.04 0.89 0.46 1brsB1 TYR 90 H 0.06 0.70 0.30 -0.55 8.29 8.80 1brsB1 TYR 90 HA 0.27 0.34 1.19 -0.75 4.56 5.61 1brsB1 TYR 90 HB2 0.11 0.11 -0.06 -0.04 3.06 3.18 1brsB1 TYR 90 HB3 0.18 -0.06 -0.25 -0.04 2.98 2.81 1brsB1 TYR 90 HD2 -0.04 0.04 -0.31 -0.04 7.15 6.80 1brsB1 TYR 90 HE2 0.00 0.00 -0.26 -0.04 6.85 6.55 1brsB1 SER 91 H -0.31 0.44 0.26 -0.55 8.46 8.30 1brsB1 SER 91 HA -0.86 0.33 0.89 -0.75 4.49 4.09 1brsB1 SER 91 HB2 -1.16 -0.03 0.14 -0.04 3.95 2.86 1brsB1 SER 91 HB3 -2.78 0.06 0.01 -0.04 3.93 1.18 1brsB1 SER 92 H -0.66 0.34 0.33 -0.55 8.46 7.92 1brsB1 SER 92 HA -0.76 0.14 0.53 -0.75 4.49 3.64 1brsB1 SER 92 HB2 -0.30 0.07 0.16 -0.04 3.95 3.83 1brsB1 SER 92 HB3 -0.33 0.03 0.21 -0.04 3.93 3.80 1brsB1 ASP 93 H -0.56 -0.02 -0.23 -0.55 8.40 7.04 1brsB1 ASP 93 HA -0.25 0.28 0.77 -0.75 4.63 4.67 1brsB1 ASP 93 HB2 -0.07 0.05 0.13 -0.04 2.71 2.78 1brsB1 ASP 93 HB3 -0.17 0.04 -0.03 -0.04 2.70 2.50 1brsB1 TRP 94 H -1.21 0.39 -0.68 -0.55 7.97 5.93 1brsB1 TRP 94 HA -0.06 0.15 0.24 -0.75 4.62 4.18 1brsB1 TRP 94 HB2 -0.05 0.08 -0.05 -0.04 3.23 3.16 1brsB1 TRP 94 HB3 -0.04 -0.05 0.06 -0.04 3.23 3.16 1brsB1 TRP 94 HD1 -0.17 -0.02 -0.28 -0.04 7.22 6.71 1brsB1 TRP 94 HE1 -0.38 -0.01 0.01 -0.04 10.20 9.79 1brsB1 TRP 94 HE3 -0.05 -0.11 -0.15 -0.04 7.59 7.24 1brsB1 TRP 94 HZ2 -0.18 0.02 0.04 -0.04 7.44 7.28 1brsB1 TRP 94 HZ3 -0.08 -0.12 -0.18 -0.04 7.13 6.71 1brsB1 TRP 94 HH2 -0.00 0.08 -0.25 -0.04 7.19 6.98 1brsB1 LEU 95 H -0.20 -0.07 -0.08 -0.55 8.37 7.47 1brsB1 LEU 95 HA 0.15 0.16 0.63 -0.75 4.35 4.53 1brsB1 LEU 95 HB2 0.19 -0.08 -0.01 -0.04 1.64 1.69 1brsB1 LEU 95 HB3 0.44 -0.01 0.02 -0.04 1.64 2.05 1brsB1 LEU 95 HG -0.09 -0.05 -0.08 -0.04 1.64 1.38 1brsB1 LEU 95 HD13 0.19 0.01 -0.04 -0.04 0.93 1.05 1brsB1 LEU 95 HD23 0.11 0.03 -0.03 -0.04 0.89 0.96 1brsB1 ILE 96 H 0.17 0.08 0.21 -0.55 8.25 8.17 1brsB1 ILE 96 HA 0.39 0.37 1.06 -0.75 4.18 5.24 1brsB1 ILE 96 HB 0.14 -0.12 0.08 -0.04 1.89 1.95 1brsB1 ILE 96 HG12 0.31 0.05 -0.19 -0.04 1.49 1.62 1brsB1 ILE 96 HG13 0.25 0.01 -0.76 -0.04 1.21 0.67 1brsB1 ILE 96 HG23 0.20 0.00 -0.07 -0.04 0.93 1.03 1brsB1 ILE 96 HD13 0.20 0.01 -0.07 -0.04 0.88 0.98 1brsB1 TYR 97 H 0.46 0.73 0.40 -0.55 8.29 9.34 1brsB1 TYR 97 HA 0.10 0.19 1.15 -0.75 4.56 5.24 1brsB1 TYR 97 HB2 0.01 -0.01 -0.02 -0.04 3.06 3.01 1brsB1 TYR 97 HB3 0.10 -0.02 -0.06 -0.04 2.98 2.95 1brsB1 TYR 97 HD2 0.21 -0.06 -0.47 -0.04 7.15 6.79 1brsB1 TYR 97 HE2 0.18 0.04 -0.10 -0.04 6.85 6.92 1brsB1 LYS 98 H 0.16 0.52 0.41 -0.55 8.42 8.95 1brsB1 LYS 98 HA 0.16 0.22 1.09 -0.75 4.32 5.03 1brsB1 LYS 98 HB2 -0.45 0.06 0.15 -0.04 1.87 1.59 1brsB1 LYS 98 HB3 -0.15 -0.01 -0.12 -0.04 1.79 1.47 1brsB1 LYS 98 HG2 -0.12 0.03 0.16 -0.04 1.46 1.49 1brsB1 LYS 98 HG3 -0.28 -0.05 -0.38 -0.04 1.46 0.71 1brsB1 LYS 98 HD2 -0.45 -0.01 -0.09 -0.04 1.69 1.11 1brsB1 LYS 98 HD3 -0.25 0.03 -0.09 -0.04 1.68 1.34 1brsB1 LYS 98 HE2 -0.50 -0.03 -0.13 -0.04 2.99 2.28 1brsB1 LYS 98 HE3 -1.57 -0.03 -0.07 -0.04 2.99 1.27 1brsB1 THR 99 H 0.06 0.73 0.44 -0.55 8.28 8.96 1brsB1 THR 99 HA -0.18 0.27 1.01 -0.75 4.39 4.74 1brsB1 THR 99 HB -0.54 0.10 -0.03 -0.04 4.32 3.81 1brsB1 THR 99 HG23 -0.36 0.02 0.01 -0.04 1.22 0.85 1brsB1 THR 100 H -0.11 0.16 0.23 -0.55 8.28 8.02 1brsB1 THR 100 HA 0.08 0.23 1.11 -0.75 4.39 5.05 1brsB1 THR 100 HB 0.05 0.03 0.17 -0.04 4.32 4.53 1brsB1 THR 100 HG23 0.06 -0.00 -0.07 -0.04 1.22 1.17 1brsB1 ASP 101 H -0.12 -0.04 0.15 -0.55 8.40 7.84 1brsB1 ASP 101 HA 0.00 0.28 0.85 -0.75 4.63 5.01 1brsB1 ASP 101 HB2 -0.02 0.10 0.19 -0.04 2.71 2.94 1brsB1 ASP 101 HB3 -0.03 0.07 -0.04 -0.04 2.70 2.66 1brsB1 HIS 102 H -0.03 0.47 -0.08 -0.55 8.41 8.22 1brsB1 HIS 102 HA -0.34 0.05 0.27 -0.75 4.63 3.85 1brsB1 HIS 102 HB2 -0.01 -0.03 -0.18 -0.04 3.26 3.00 1brsB1 HIS 102 HB3 0.03 0.16 0.08 -0.04 3.20 3.43 1brsB1 HIS 102 HD2 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1brsB1 HIS 102 HE1 0.13 -0.00 -0.03 -0.04 7.75 7.80 1brsB1 TYR 103 H -0.44 0.02 -0.09 -0.55 8.29 7.24 1brsB1 TYR 103 HA -0.67 0.02 0.13 -0.75 4.56 3.29 1brsB1 TYR 103 HB2 -0.09 0.24 0.01 -0.04 3.06 3.19 1brsB1 TYR 103 HB3 0.18 -0.05 0.07 -0.04 2.98 3.13 1brsB1 TYR 103 HD2 -0.20 0.12 -0.29 -0.04 7.15 6.74 1brsB1 TYR 103 HE2 -0.11 0.02 -0.13 -0.04 6.85 6.59 1brsB1 GLN 104 H -0.14 0.11 -0.51 -0.55 8.47 7.39 1brsB1 GLN 104 HA -0.02 0.10 0.47 -0.75 4.36 4.16 1brsB1 GLN 104 HB2 -0.02 0.27 0.06 -0.04 2.15 2.42 1brsB1 GLN 104 HB3 -0.07 -0.14 0.10 -0.04 2.02 1.86 1brsB1 GLN 104 HG2 -0.02 -0.04 -0.02 -0.04 2.40 2.29 1brsB1 GLN 104 HG3 0.00 0.01 0.05 -0.04 2.39 2.40 1brsB1 GLN 104 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 1brsB1 GLN 104 HE22 0.01 -0.01 0.01 -0.04 7.69 7.67 1brsB1 THR 105 H -0.27 -0.00 0.02 -0.55 8.28 7.48 1brsB1 THR 105 HA -0.08 0.26 0.82 -0.75 4.39 4.64 1brsB1 THR 105 HB -0.03 0.07 0.04 -0.04 4.32 4.36 1brsB1 THR 105 HG23 -0.02 0.01 -0.19 -0.04 1.22 0.98 1brsB1 PHE 106 H 0.14 0.30 0.15 -0.55 8.34 8.38 1brsB1 PHE 106 HA 0.01 0.36 1.04 -0.75 4.62 5.27 1brsB1 PHE 106 HB2 0.02 0.06 -0.09 -0.04 3.15 3.10 1brsB1 PHE 106 HB3 0.12 -0.04 -0.12 -0.04 3.06 2.97 1brsB1 PHE 106 HD2 -0.07 0.03 -0.27 -0.04 7.28 6.92 1brsB1 PHE 106 HE2 -0.07 0.03 -0.20 -0.04 7.38 7.10 1brsB1 PHE 106 HZ 0.22 -0.02 -0.12 -0.04 7.32 7.37 1brsB1 THR 107 H 0.16 0.52 0.36 -0.55 8.28 8.77 1brsB1 THR 107 HA 0.06 0.16 0.91 -0.75 4.39 4.78 1brsB1 THR 107 HB -0.07 -0.08 0.06 -0.04 4.32 4.19 1brsB1 THR 107 HG23 -0.05 0.08 -0.04 -0.04 1.22 1.17 1brsB1 LYS 108 H -0.14 0.19 0.19 -0.55 8.42 8.11 1brsB1 LYS 108 HA -1.00 0.11 0.72 -0.75 4.32 3.40 1brsB1 LYS 108 HB2 -0.61 0.03 0.14 -0.04 1.87 1.40 1brsB1 LYS 108 HB3 -0.22 0.04 0.16 -0.04 1.79 1.73 1brsB1 LYS 108 HG2 -0.20 -0.08 -0.03 -0.04 1.46 1.12 1brsB1 LYS 108 HG3 -0.52 0.01 0.15 -0.04 1.46 1.06 1brsB1 LYS 108 HD2 -0.10 0.02 0.04 -0.04 1.69 1.61 1brsB1 LYS 108 HD3 -0.07 0.05 0.01 -0.04 1.68 1.63 1brsB1 LYS 108 HE2 0.09 0.03 0.02 -0.04 2.99 3.09 1brsB1 LYS 108 HE3 0.02 0.08 0.02 -0.04 2.99 3.07 1brsB1 ILE 109 H -0.16 0.56 0.40 -0.55 8.25 8.50 1brsB1 ILE 109 HA -0.07 0.24 0.89 -0.75 4.18 4.49 1brsB1 ILE 109 HB -0.02 -0.01 0.06 -0.04 1.89 1.88 1brsB1 ILE 109 HG12 0.01 -0.00 -0.27 -0.04 1.49 1.19 1brsB1 ILE 109 HG13 0.04 0.03 -0.24 -0.04 1.21 1.01 1brsB1 ILE 109 HG23 -0.11 0.02 -0.27 -0.04 0.93 0.53 1brsB1 ILE 109 HD13 0.05 -0.02 -0.15 -0.04 0.88 0.72 1brsB1 ARG 110 H -0.05 0.08 0.17 -0.55 8.46 8.10 1brsB1 ARG 110 HA 0.01 0.25 0.63 -0.75 4.34 4.48 1brsB1 ARG 110 HB2 0.08 -0.05 0.09 -0.04 1.90 1.98 1brsB1 ARG 110 HB3 0.05 0.08 0.09 -0.04 1.80 1.99 1brsB1 ARG 110 HG2 0.07 -0.11 -0.27 -0.04 1.67 1.32 1brsB1 ARG 110 HG3 0.06 0.07 -0.09 -0.04 1.67 1.68 1brsB1 ARG 110 HD2 0.02 -0.01 0.06 -0.04 3.22 3.25 1brsB1 ARG 110 HD3 0.02 0.50 0.21 -0.04 3.22 3.91