============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 2 1.040 -2.284 -11.213 -1.888 -99.200 -91.000 TRP6 2 1.020 -0.864 -12.035 -0.193 -99.200 -91.000 TYR 4 0.840 -3.849 -4.703 -1.348 -99.200 -91.000 TRP 33 1.040 -6.180 -0.203 -3.096 -99.200 -91.000 TRP6 33 1.020 -4.563 1.502 -2.879 -99.200 -91.000 TYR 43 0.840 1.019 -11.575 5.901 -99.200 -91.000 TRP 49 1.040 5.632 7.073 -2.436 -99.200 -91.000 TRP6 49 1.020 5.921 9.329 -1.842 -99.200 -91.000 TYR 53 0.840 2.329 17.057 -9.324 -99.200 -91.000 TYR 69 0.840 7.839 8.438 5.815 -99.200 -91.000 PHE 71 1.000 6.082 10.597 2.296 -99.200 -91.000 TYR 80 0.840 7.474 4.069 4.884 -99.200 -91.000 HIS 91 0.900 -7.638 -7.149 8.691 -99.200 -91.000 PHE 93 1.000 -4.039 -2.996 4.623 -99.200 -91.000 TRP 102 1.040 -1.013 20.648 6.810 -99.200 -91.000 TRP6 102 1.020 -2.099 21.563 8.694 -99.200 -91.000 TYR 104 0.840 1.049 19.555 -2.136 -99.200 -91.000 HIS 108 0.900 2.905 1.706 -9.318 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bgpA2 SER 8 H -0.90 0.20 0.05 -0.55 8.46 7.26 2bgpA2 SER 8 HA -0.32 0.12 0.18 -0.75 4.49 3.70 2bgpA2 SER 8 HB2 -0.24 -0.02 -0.19 -0.04 3.95 3.46 2bgpA2 SER 8 HB3 -0.20 -0.05 -0.07 -0.04 3.93 3.58 2bgpA2 TRP 9 H 0.22 0.36 0.09 -0.55 7.97 8.08 2bgpA2 TRP 9 HA -0.23 0.18 0.89 -0.75 4.62 4.70 2bgpA2 TRP 9 HB2 -0.27 -0.02 0.22 -0.04 3.23 3.12 2bgpA2 TRP 9 HB3 -0.17 0.03 0.01 -0.04 3.23 3.06 2bgpA2 TRP 9 HD1 -0.03 0.02 -0.02 -0.04 7.22 7.15 2bgpA2 TRP 9 HE1 -0.04 0.02 -0.02 -0.04 10.20 10.12 2bgpA2 TRP 9 HE3 -0.21 0.21 0.21 -0.04 7.59 7.76 2bgpA2 TRP 9 HZ2 -0.10 0.02 -0.01 -0.04 7.44 7.31 2bgpA2 TRP 9 HZ3 -0.47 -0.03 0.00 -0.04 7.13 6.59 2bgpA2 TRP 9 HH2 -0.28 -0.04 -0.01 -0.04 7.19 6.82 2bgpA2 THR 10 H -0.22 0.25 0.03 -0.55 8.28 7.79 2bgpA2 THR 10 HA -0.54 0.31 0.62 -0.75 4.39 4.03 2bgpA2 THR 10 HB -0.15 -0.01 0.08 -0.04 4.32 4.20 2bgpA2 THR 10 HG23 -0.14 -0.00 -0.35 -0.04 1.22 0.69 2bgpA2 TYR 11 H -1.24 0.70 0.14 -0.55 8.29 7.34 2bgpA2 TYR 11 HA -0.07 0.07 0.60 -0.75 4.56 4.41 2bgpA2 TYR 11 HB2 -1.62 -0.05 0.15 -0.04 3.06 1.50 2bgpA2 TYR 11 HB3 -0.12 0.03 0.03 -0.04 2.98 2.88 2bgpA2 TYR 11 HD2 -0.58 -0.09 0.01 -0.04 7.15 6.44 2bgpA2 TYR 11 HE2 -0.39 -0.08 -0.08 -0.04 6.85 6.26 2bgpA2 THR 12 H 0.08 0.26 0.23 -0.55 8.28 8.30 2bgpA2 THR 12 HA 0.09 0.16 0.47 -0.75 4.39 4.36 2bgpA2 THR 12 HB 0.11 -0.20 0.08 -0.04 4.32 4.27 2bgpA2 THR 12 HG23 -0.07 0.05 0.14 -0.04 1.22 1.30 2bgpA2 ALA 13 H 0.27 0.54 0.27 -0.55 8.40 8.93 2bgpA2 ALA 13 HA 0.20 0.09 0.42 -0.75 4.34 4.30 2bgpA2 ALA 13 HB3 0.12 0.04 -0.07 -0.04 1.41 1.46 2bgpA2 ALA 14 H 0.12 0.14 -0.25 -0.55 8.40 7.87 2bgpA2 ALA 14 HA 0.02 0.08 0.36 -0.75 4.34 4.05 2bgpA2 ALA 14 HB3 0.05 -0.01 0.07 -0.04 1.41 1.47 2bgpA2 SER 15 H 0.18 0.14 -0.64 -0.55 8.46 7.60 2bgpA2 SER 15 HA 0.06 0.17 0.82 -0.75 4.49 4.79 2bgpA2 SER 15 HB2 0.30 0.04 -0.06 -0.04 3.95 4.19 2bgpA2 SER 15 HB3 0.14 -0.01 0.07 -0.04 3.93 4.08 2bgpA2 ALA 16 H -0.03 0.00 -0.18 -0.55 8.40 7.65 2bgpA2 ALA 16 HA -0.26 0.02 0.58 -0.75 4.34 3.93 2bgpA2 ALA 16 HB3 -1.57 -0.02 0.03 -0.04 1.41 -0.19 2bgpA2 SER 17 H -0.36 0.51 0.23 -0.55 8.46 8.30 2bgpA2 SER 17 HA -0.13 0.17 0.90 -0.75 4.49 4.68 2bgpA2 SER 17 HB2 -0.08 0.02 -0.02 -0.04 3.95 3.83 2bgpA2 SER 17 HB3 -0.09 0.01 0.00 -0.04 3.93 3.81 2bgpA2 ILE 18 H -0.12 0.21 0.08 -0.55 8.25 7.87 2bgpA2 ILE 18 HA -0.14 0.09 0.67 -0.75 4.18 4.04 2bgpA2 ILE 18 HB -0.06 0.01 0.03 -0.04 1.89 1.83 2bgpA2 ILE 18 HG12 -0.09 0.10 -0.03 -0.04 1.49 1.42 2bgpA2 ILE 18 HG13 -0.06 -0.10 -0.21 -0.04 1.21 0.80 2bgpA2 ILE 18 HG23 -0.05 -0.04 -0.55 -0.04 0.93 0.25 2bgpA2 ILE 18 HD13 -0.20 0.04 -0.28 -0.04 0.88 0.40 2bgpA2 THR 19 H -0.07 0.67 0.37 -0.55 8.28 8.70 2bgpA2 THR 19 HA -0.03 0.07 0.85 -0.75 4.39 4.52 2bgpA2 THR 19 HB -0.02 -0.12 0.30 -0.04 4.32 4.44 2bgpA2 THR 19 HG23 -0.02 0.03 0.05 -0.04 1.22 1.24 2bgpA2 ALA 20 H -0.01 0.13 0.18 -0.55 8.40 8.15 2bgpA2 ALA 20 HA 0.00 0.15 0.18 -0.75 4.34 3.91 2bgpA2 ALA 20 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 2bgpA2 PRO 21 HA 0.02 0.06 0.26 -0.51 4.44 4.27 2bgpA2 PRO 21 HB2 0.04 -0.03 0.06 -0.04 2.28 2.31 2bgpA2 PRO 21 HB3 0.03 0.02 0.11 -0.04 2.02 2.15 2bgpA2 PRO 21 HG2 0.05 -0.30 -0.07 -0.04 2.03 1.67 2bgpA2 PRO 21 HG3 0.05 0.29 0.03 -0.04 2.03 2.37 2bgpA2 PRO 21 HD2 0.03 0.05 0.03 -0.04 3.68 3.75 2bgpA2 PRO 21 HD3 0.03 0.10 0.07 -0.04 3.65 3.81 2bgpA2 ALA 22 H 0.01 0.35 0.10 -0.55 8.40 8.31 2bgpA2 ALA 22 HA 0.01 0.10 0.41 -0.75 4.34 4.10 2bgpA2 ALA 22 HB3 -0.02 -0.07 0.02 -0.04 1.41 1.30 2bgpA2 GLN 23 H -0.00 0.26 0.17 -0.55 8.47 8.35 2bgpA2 GLN 23 HA -0.01 0.16 0.75 -0.75 4.36 4.51 2bgpA2 GLN 23 HB2 0.01 0.13 -0.20 -0.04 2.15 2.04 2bgpA2 GLN 23 HB3 0.01 -0.03 -0.12 -0.04 2.02 1.84 2bgpA2 GLN 23 HG2 0.00 -0.02 0.07 -0.04 2.40 2.42 2bgpA2 GLN 23 HG3 0.01 0.01 -0.06 -0.04 2.39 2.31 2bgpA2 GLN 23 HE21 0.02 0.00 -0.14 -0.04 6.97 6.81 2bgpA2 GLN 23 HE22 0.02 -0.02 -0.16 -0.04 7.69 7.49 2bgpA2 LEU 24 H -0.01 0.19 0.06 -0.55 8.37 8.06 2bgpA2 LEU 24 HA 0.00 0.21 0.56 -0.75 4.35 4.37 2bgpA2 LEU 24 HB2 -0.02 0.03 0.04 -0.04 1.64 1.65 2bgpA2 LEU 24 HB3 0.00 -0.03 0.13 -0.04 1.64 1.70 2bgpA2 LEU 24 HG -0.02 0.15 -0.18 -0.04 1.64 1.55 2bgpA2 LEU 24 HD13 0.02 -0.05 -0.28 -0.04 0.93 0.58 2bgpA2 LEU 24 HD23 -0.01 0.03 -0.55 -0.04 0.89 0.31 2bgpA2 VAL 25 H 0.03 0.89 0.20 -0.55 8.24 8.81 2bgpA2 VAL 25 HA 0.03 0.09 0.83 -0.75 4.13 4.32 2bgpA2 VAL 25 HB 0.05 -0.01 0.02 -0.04 2.12 2.13 2bgpA2 VAL 25 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.77 2bgpA2 VAL 25 HG23 0.05 0.10 0.10 -0.04 0.95 1.16 2bgpA2 GLY 26 H 0.03 0.24 0.09 -0.55 8.43 8.24 2bgpA2 GLY 26 HA2 0.05 0.12 0.42 -0.51 4.01 4.09 2bgpA2 GLY 26 HA3 0.04 0.02 0.34 -0.51 4.01 3.90 2bgpA2 ASN 27 H 0.03 0.12 -0.11 -0.55 8.53 8.02 2bgpA2 ASN 27 HA 0.03 -0.03 0.21 -0.75 4.76 4.22 2bgpA2 ASN 27 HB2 0.03 0.10 -0.43 -0.04 2.88 2.54 2bgpA2 ASN 27 HB3 0.01 -0.00 0.26 -0.04 2.79 3.01 2bgpA2 ASN 27 HD21 0.03 -0.07 -0.00 -0.04 7.03 6.94 2bgpA2 ASN 27 HD22 0.03 0.05 0.01 -0.04 7.74 7.79 2bgpA2 VAL 28 H 0.05 -0.01 -1.05 -0.55 8.24 6.68 2bgpA2 VAL 28 HA 0.10 0.21 1.10 -0.75 4.13 4.79 2bgpA2 VAL 28 HB 0.10 0.18 0.14 -0.04 2.12 2.49 2bgpA2 VAL 28 HG13 0.18 -0.01 -0.22 -0.04 0.97 0.88 2bgpA2 VAL 28 HG23 0.18 -0.03 -0.19 -0.04 0.95 0.87 2bgpA2 GLY 29 H 0.13 0.35 0.25 -0.55 8.43 8.62 2bgpA2 GLY 29 HA2 0.02 -0.03 0.30 -0.51 4.01 3.80 2bgpA2 GLY 29 HA3 0.00 0.02 0.42 -0.51 4.01 3.94 2bgpA2 GLU 30 H 0.00 0.18 0.27 -0.55 8.60 8.51 2bgpA2 GLU 30 HA 0.03 0.22 0.88 -0.75 4.29 4.66 2bgpA2 GLU 30 HB2 -0.01 0.05 0.15 -0.04 2.09 2.24 2bgpA2 GLU 30 HB3 -0.04 -0.02 0.06 -0.04 1.99 1.94 2bgpA2 GLU 30 HG2 0.03 0.16 -0.31 -0.04 2.34 2.18 2bgpA2 GLU 30 HG3 0.01 -0.01 -0.08 -0.04 2.34 2.21 2bgpA2 LEU 31 H 0.03 0.32 0.23 -0.55 8.37 8.39 2bgpA2 LEU 31 HA 0.03 0.08 0.63 -0.75 4.35 4.34 2bgpA2 LEU 31 HB2 0.07 0.05 -0.09 -0.04 1.64 1.62 2bgpA2 LEU 31 HB3 0.04 -0.03 -0.05 -0.04 1.64 1.56 2bgpA2 LEU 31 HG 0.04 0.15 -0.22 -0.04 1.64 1.57 2bgpA2 LEU 31 HD13 0.03 -0.03 -0.26 -0.04 0.93 0.63 2bgpA2 LEU 31 HD23 0.02 0.01 -0.28 -0.04 0.89 0.60 2bgpA2 GLN 32 H 0.08 0.18 -0.08 -0.55 8.47 8.10 2bgpA2 GLN 32 HA 0.34 0.03 0.63 -0.75 4.36 4.61 2bgpA2 GLN 32 HB2 0.08 0.02 -0.11 -0.04 2.15 2.10 2bgpA2 GLN 32 HB3 0.15 -0.00 0.05 -0.04 2.02 2.18 2bgpA2 GLN 32 HG2 0.14 -0.05 0.05 -0.04 2.40 2.50 2bgpA2 GLN 32 HG3 0.02 0.08 -0.19 -0.04 2.39 2.26 2bgpA2 GLN 32 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.86 2bgpA2 GLN 32 HE22 0.00 0.00 -0.04 -0.04 7.69 7.62 2bgpA2 GLY 33 H 0.11 0.70 -0.01 -0.55 8.43 8.69 2bgpA2 GLY 33 HA2 0.09 0.20 0.74 -0.51 4.01 4.52 2bgpA2 GLY 33 HA3 0.08 -0.15 0.39 -0.51 4.01 3.81 2bgpA2 ALA 34 H 0.11 0.08 0.15 -0.55 8.40 8.19 2bgpA2 ALA 34 HA 0.10 0.26 0.30 -0.75 4.34 4.25 2bgpA2 ALA 34 HB3 0.15 -0.07 -0.07 -0.04 1.41 1.37 2bgpA2 GLY 35 H 0.05 0.52 0.41 -0.55 8.43 8.86 2bgpA2 GLY 35 HA2 0.03 0.18 0.88 -0.51 4.01 4.59 2bgpA2 GLY 35 HA3 0.03 -0.08 0.42 -0.51 4.01 3.86 2bgpA2 SER 36 H 0.04 0.15 -0.25 -0.55 8.46 7.86 2bgpA2 SER 36 HA 0.01 0.53 0.39 -0.75 4.49 4.66 2bgpA2 SER 36 HB2 0.02 0.01 0.05 -0.04 3.95 3.99 2bgpA2 SER 36 HB3 0.03 -0.18 -0.04 -0.04 3.93 3.70 2bgpA2 ALA 37 H -0.02 0.49 0.33 -0.55 8.40 8.66 2bgpA2 ALA 37 HA -0.00 0.09 0.59 -0.75 4.34 4.26 2bgpA2 ALA 37 HB3 -0.01 0.03 -0.14 -0.04 1.41 1.24 2bgpA2 VAL 38 H -0.02 0.50 0.02 -0.55 8.24 8.20 2bgpA2 VAL 38 HA -0.23 0.29 0.97 -0.75 4.13 4.40 2bgpA2 VAL 38 HB -0.53 -0.01 0.05 -0.04 2.12 1.59 2bgpA2 VAL 38 HG13 -0.13 0.01 -0.08 -0.04 0.97 0.73 2bgpA2 VAL 38 HG23 0.06 -0.04 0.15 -0.04 0.95 1.07 2bgpA2 ILE 39 H -0.19 0.44 0.13 -0.55 8.25 8.08 2bgpA2 ILE 39 HA 0.06 0.28 0.98 -0.75 4.18 4.75 2bgpA2 ILE 39 HB -0.07 0.00 0.08 -0.04 1.89 1.86 2bgpA2 ILE 39 HG12 -0.04 -0.04 -0.23 -0.04 1.49 1.14 2bgpA2 ILE 39 HG13 -0.02 0.00 -0.08 -0.04 1.21 1.08 2bgpA2 ILE 39 HG23 0.04 0.04 0.04 -0.04 0.93 1.01 2bgpA2 ILE 39 HD13 0.04 -0.01 -0.26 -0.04 0.88 0.60 2bgpA2 TRP 40 H 0.28 0.67 0.38 -0.55 7.97 8.76 2bgpA2 TRP 40 HA -0.00 0.14 0.94 -0.75 4.62 4.95 2bgpA2 TRP 40 HB2 0.01 -0.07 -0.08 -0.04 3.23 3.06 2bgpA2 TRP 40 HB3 -0.22 0.02 -0.12 -0.04 3.23 2.86 2bgpA2 TRP 40 HD1 0.03 -0.01 -0.07 -0.04 7.22 7.13 2bgpA2 TRP 40 HE1 0.10 0.54 -0.28 -0.04 10.20 10.53 2bgpA2 TRP 40 HE3 0.12 -0.04 -0.24 -0.04 7.59 7.39 2bgpA2 TRP 40 HZ2 0.06 -0.12 -0.51 -0.04 7.44 6.82 2bgpA2 TRP 40 HZ3 0.09 -0.07 -0.00 -0.04 7.13 7.10 2bgpA2 TRP 40 HH2 0.07 -0.05 -0.18 -0.04 7.19 6.99 2bgpA2 ASN 41 H 0.17 0.23 0.11 -0.55 8.53 8.49 2bgpA2 ASN 41 HA 0.07 0.18 1.04 -0.75 4.76 5.30 2bgpA2 ASN 41 HB2 0.04 0.01 0.12 -0.04 2.88 3.02 2bgpA2 ASN 41 HB3 0.03 0.02 0.02 -0.04 2.79 2.82 2bgpA2 ASN 41 HD21 0.00 -0.02 -0.18 -0.04 7.03 6.79 2bgpA2 ASN 41 HD22 0.00 0.00 -0.11 -0.04 7.74 7.59 2bgpA2 VAL 42 H 0.03 0.39 0.23 -0.55 8.24 8.34 2bgpA2 VAL 42 HA -0.02 0.13 0.57 -0.75 4.13 4.06 2bgpA2 VAL 42 HB -0.14 -0.02 0.11 -0.04 2.12 2.03 2bgpA2 VAL 42 HG13 -0.09 -0.02 -0.18 -0.04 0.97 0.63 2bgpA2 VAL 42 HG23 -0.56 -0.01 -0.25 -0.04 0.95 0.08 2bgpA2 ASP 43 H -0.07 0.19 0.16 -0.55 8.40 8.14 2bgpA2 ASP 43 HA 0.06 0.13 1.16 -0.75 4.63 5.22 2bgpA2 ASP 43 HB2 -0.04 -0.03 0.05 -0.04 2.71 2.65 2bgpA2 ASP 43 HB3 0.01 0.16 0.03 -0.04 2.70 2.85 2bgpA2 VAL 44 H 0.10 0.42 0.23 -0.55 8.24 8.44 2bgpA2 VAL 44 HA -0.20 0.01 0.39 -0.75 4.13 3.57 2bgpA2 VAL 44 HB -0.02 -0.08 0.19 -0.04 2.12 2.16 2bgpA2 VAL 44 HG13 -0.03 -0.06 -0.26 -0.04 0.97 0.58 2bgpA2 VAL 44 HG23 -0.38 -0.02 -0.03 -0.04 0.95 0.48 2bgpA2 PRO 45 HA -0.23 0.10 0.43 -0.51 4.44 4.22 2bgpA2 PRO 45 HB2 -0.17 -0.00 -0.02 -0.04 2.28 2.05 2bgpA2 PRO 45 HB3 -0.87 0.03 0.10 -0.04 2.02 1.25 2bgpA2 PRO 45 HG2 -0.36 -0.09 0.08 -0.04 2.03 1.62 2bgpA2 PRO 45 HG3 -1.91 0.04 0.07 -0.04 2.03 0.19 2bgpA2 PRO 45 HD2 -0.21 0.09 0.18 -0.04 3.68 3.70 2bgpA2 PRO 45 HD3 -0.91 0.17 0.20 -0.04 3.65 3.06 2bgpA2 VAL 46 H 0.09 0.13 -0.04 -0.55 8.24 7.87 2bgpA2 VAL 46 HA 0.04 0.22 0.64 -0.75 4.13 4.28 2bgpA2 VAL 46 HB 0.17 -0.01 -0.09 -0.04 2.12 2.15 2bgpA2 VAL 46 HG13 0.06 0.02 0.06 -0.04 0.97 1.07 2bgpA2 VAL 46 HG23 0.11 -0.00 -0.31 -0.04 0.95 0.71 2bgpA2 THR 47 H 0.06 0.17 0.05 -0.55 8.28 8.00 2bgpA2 THR 47 HA -0.05 0.36 0.98 -0.75 4.39 4.93 2bgpA2 THR 47 HB -0.01 0.04 0.13 -0.04 4.32 4.43 2bgpA2 THR 47 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 2bgpA2 GLY 48 H -0.27 0.49 0.11 -0.55 8.43 8.22 2bgpA2 GLY 48 HA2 -0.05 -0.01 0.29 -0.51 4.01 3.73 2bgpA2 GLY 48 HA3 -0.09 0.13 0.48 -0.51 4.01 4.02 2bgpA2 GLU 49 H -0.08 0.18 0.12 -0.55 8.60 8.27 2bgpA2 GLU 49 HA -0.26 0.14 1.02 -0.75 4.29 4.43 2bgpA2 GLU 49 HB2 -0.07 0.01 -0.04 -0.04 2.09 1.95 2bgpA2 GLU 49 HB3 -0.01 -0.00 0.11 -0.04 1.99 2.04 2bgpA2 GLU 49 HG2 -0.00 0.03 -0.36 -0.04 2.34 1.97 2bgpA2 GLU 49 HG3 -0.04 -0.02 -0.26 -0.04 2.34 1.98 2bgpA2 TYR 50 H -0.17 0.50 0.33 -0.55 8.29 8.40 2bgpA2 TYR 50 HA 0.03 -0.02 1.04 -0.75 4.56 4.86 2bgpA2 TYR 50 HB2 0.03 0.01 -0.11 -0.04 3.06 2.96 2bgpA2 TYR 50 HB3 0.09 0.16 -0.36 -0.04 2.98 2.82 2bgpA2 TYR 50 HD2 0.01 0.08 -0.29 -0.04 7.15 6.91 2bgpA2 TYR 50 HE2 -0.05 0.01 -0.14 -0.04 6.85 6.63 2bgpA2 ARG 51 H 0.13 0.57 0.18 -0.55 8.46 8.79 2bgpA2 ARG 51 HA 0.04 0.07 0.78 -0.75 4.34 4.47 2bgpA2 ARG 51 HB2 0.01 0.03 -0.05 -0.04 1.90 1.85 2bgpA2 ARG 51 HB3 0.03 -0.02 0.00 -0.04 1.80 1.77 2bgpA2 ARG 51 HG2 0.05 0.04 -0.20 -0.04 1.67 1.51 2bgpA2 ARG 51 HG3 0.03 -0.12 0.09 -0.04 1.67 1.63 2bgpA2 ARG 51 HD2 -0.00 -0.04 -0.07 -0.04 3.22 3.06 2bgpA2 ARG 51 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.12 2bgpA2 ILE 52 H 0.01 0.60 0.38 -0.55 8.25 8.69 2bgpA2 ILE 52 HA 0.01 0.08 0.73 -0.75 4.18 4.25 2bgpA2 ILE 52 HB -0.05 -0.05 0.15 -0.04 1.89 1.90 2bgpA2 ILE 52 HG12 0.12 -0.07 -0.05 -0.04 1.49 1.45 2bgpA2 ILE 52 HG13 0.06 0.05 0.08 -0.04 1.21 1.35 2bgpA2 ILE 52 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.80 2bgpA2 ILE 52 HD13 0.05 0.02 -0.07 -0.04 0.88 0.84 2bgpA2 ASN 53 H -0.03 0.61 0.36 -0.55 8.53 8.93 2bgpA2 ASN 53 HA -0.00 0.44 0.98 -0.75 4.76 5.42 2bgpA2 ASN 53 HB2 -0.03 0.03 0.00 -0.04 2.88 2.84 2bgpA2 ASN 53 HB3 0.00 -0.07 -0.01 -0.04 2.79 2.67 2bgpA2 ASN 53 HD21 -0.02 -0.02 -0.17 -0.04 7.03 6.78 2bgpA2 ASN 53 HD22 -0.00 -0.02 -0.13 -0.04 7.74 7.55 2bgpA2 LEU 54 H 0.09 0.45 0.28 -0.55 8.37 8.64 2bgpA2 LEU 54 HA 0.07 0.14 0.98 -0.75 4.35 4.78 2bgpA2 LEU 54 HB2 0.14 0.02 0.09 -0.04 1.64 1.86 2bgpA2 LEU 54 HB3 0.08 0.04 -0.04 -0.04 1.64 1.69 2bgpA2 LEU 54 HG 0.07 0.01 -0.11 -0.04 1.64 1.57 2bgpA2 LEU 54 HD13 -0.09 0.00 -0.13 -0.04 0.93 0.68 2bgpA2 LEU 54 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 2bgpA2 THR 55 H 0.15 0.36 0.25 -0.55 8.28 8.50 2bgpA2 THR 55 HA 0.27 0.32 0.81 -0.75 4.39 5.03 2bgpA2 THR 55 HB 0.29 -0.09 0.14 -0.04 4.32 4.61 2bgpA2 THR 55 HG23 -0.07 -0.00 -0.17 -0.04 1.22 0.94 2bgpA2 TRP 56 H 0.18 0.53 0.17 -0.55 7.97 8.29 2bgpA2 TRP 56 HA 0.08 -0.01 0.43 -0.75 4.62 4.36 2bgpA2 TRP 56 HB2 -0.02 -0.09 -0.35 -0.04 3.23 2.72 2bgpA2 TRP 56 HB3 0.04 0.08 -0.41 -0.04 3.23 2.90 2bgpA2 TRP 56 HD1 -0.00 -0.01 -0.26 -0.04 7.22 6.91 2bgpA2 TRP 56 HE1 -0.10 0.01 -0.19 -0.04 10.20 9.89 2bgpA2 TRP 56 HE3 -0.15 -0.17 -0.24 -0.04 7.59 7.00 2bgpA2 TRP 56 HZ2 -0.70 0.02 -0.10 -0.04 7.44 6.63 2bgpA2 TRP 56 HZ3 -0.33 0.20 -0.12 -0.04 7.13 6.84 2bgpA2 TRP 56 HH2 -1.25 -0.18 -0.04 -0.04 7.19 5.68 2bgpA2 SER 57 H 0.13 0.17 -0.11 -0.55 8.46 8.11 2bgpA2 SER 57 HA -0.29 -0.19 0.43 -0.75 4.49 3.68 2bgpA2 SER 57 HB2 -0.06 0.06 -0.15 -0.04 3.95 3.76 2bgpA2 SER 57 HB3 -0.16 -0.07 -0.71 -0.04 3.93 2.95 2bgpA2 SER 58 H -0.10 0.10 -0.47 -0.55 8.46 7.43 2bgpA2 SER 58 HA 0.09 0.13 0.58 -0.75 4.49 4.53 2bgpA2 SER 58 HB2 0.04 0.00 0.11 -0.04 3.95 4.05 2bgpA2 SER 58 HB3 -0.09 -0.07 0.05 -0.04 3.93 3.79 2bgpA2 PRO 59 HA 0.03 0.09 0.46 -0.51 4.44 4.52 2bgpA2 PRO 59 HB2 0.01 0.01 0.26 -0.04 2.28 2.52 2bgpA2 PRO 59 HB3 -0.01 -0.01 0.14 -0.04 2.02 2.11 2bgpA2 PRO 59 HG2 -0.00 0.03 0.12 -0.04 2.03 2.13 2bgpA2 PRO 59 HG3 -0.03 -0.07 0.21 -0.04 2.03 2.09 2bgpA2 PRO 59 HD2 0.07 0.09 0.11 -0.04 3.68 3.92 2bgpA2 PRO 59 HD3 0.00 0.13 -0.03 -0.04 3.65 3.71 2bgpA2 TYR 60 H 0.20 0.26 0.36 -0.55 8.29 8.56 2bgpA2 TYR 60 HA -0.02 0.20 0.95 -0.75 4.56 4.94 2bgpA2 TYR 60 HB2 0.03 0.09 0.17 -0.04 3.06 3.31 2bgpA2 TYR 60 HB3 -0.07 -0.09 0.12 -0.04 2.98 2.89 2bgpA2 TYR 60 HD2 -0.08 -0.05 -0.45 -0.04 7.15 6.53 2bgpA2 TYR 60 HE2 -0.03 -0.01 -0.08 -0.04 6.85 6.68 2bgpA2 SER 61 H 0.24 0.04 0.07 -0.55 8.46 8.26 2bgpA2 SER 61 HA 0.10 0.24 0.84 -0.75 4.49 4.91 2bgpA2 SER 61 HB2 0.18 -0.06 0.17 -0.04 3.95 4.20 2bgpA2 SER 61 HB3 0.16 0.06 0.18 -0.04 3.93 4.29 2bgpA2 SER 62 H 0.35 0.23 0.21 -0.55 8.46 8.70 2bgpA2 SER 62 HA 0.26 -0.10 0.72 -0.75 4.49 4.61 2bgpA2 SER 62 HB2 0.16 0.16 0.21 -0.04 3.95 4.43 2bgpA2 SER 62 HB3 0.15 -0.09 -0.08 -0.04 3.93 3.87 2bgpA2 LYS 63 H 0.24 0.38 0.10 -0.55 8.42 8.59 2bgpA2 LYS 63 HA 0.09 0.06 0.42 -0.75 4.32 4.14 2bgpA2 LYS 63 HB2 -0.26 0.05 -0.30 -0.04 1.87 1.32 2bgpA2 LYS 63 HB3 -0.24 -0.08 0.08 -0.04 1.79 1.51 2bgpA2 LYS 63 HG2 -0.41 -0.11 0.09 -0.04 1.46 1.00 2bgpA2 LYS 63 HG3 0.04 0.11 0.23 -0.04 1.46 1.80 2bgpA2 LYS 63 HD2 0.06 0.29 0.35 -0.04 1.69 2.35 2bgpA2 LYS 63 HD3 0.01 -0.04 0.10 -0.04 1.68 1.70 2bgpA2 LYS 63 HE2 0.11 -0.02 0.10 -0.04 2.99 3.14 2bgpA2 LYS 63 HE3 0.12 -0.00 0.05 -0.04 2.99 3.11 2bgpA2 VAL 64 H 0.08 0.16 0.20 -0.55 8.24 8.13 2bgpA2 VAL 64 HA 0.02 -0.07 0.69 -0.75 4.13 4.01 2bgpA2 VAL 64 HB -0.11 0.14 -0.04 -0.04 2.12 2.07 2bgpA2 VAL 64 HG13 -0.15 -0.01 -0.08 -0.04 0.97 0.69 2bgpA2 VAL 64 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.88 2bgpA2 ASN 65 H -0.06 0.29 0.14 -0.55 8.53 8.36 2bgpA2 ASN 65 HA 0.01 0.33 0.46 -0.75 4.76 4.80 2bgpA2 ASN 65 HB2 0.24 -0.00 -0.19 -0.04 2.88 2.89 2bgpA2 ASN 65 HB3 0.06 0.06 -0.09 -0.04 2.79 2.78 2bgpA2 ASN 65 HD21 0.27 -0.11 -0.67 -0.04 7.03 6.48 2bgpA2 ASN 65 HD22 0.12 0.01 -0.53 -0.04 7.74 7.30 2bgpA2 THR 66 H 0.01 0.43 0.31 -0.55 8.28 8.48 2bgpA2 THR 66 HA -0.02 0.16 0.89 -0.75 4.39 4.67 2bgpA2 THR 66 HB -0.00 -0.06 -0.23 -0.04 4.32 3.99 2bgpA2 THR 66 HG23 -0.03 -0.02 -0.27 -0.04 1.22 0.86 2bgpA2 LEU 67 H 0.02 0.63 0.14 -0.55 8.37 8.61 2bgpA2 LEU 67 HA 0.05 0.11 1.04 -0.75 4.35 4.81 2bgpA2 LEU 67 HB2 0.05 0.04 -0.08 -0.04 1.64 1.62 2bgpA2 LEU 67 HB3 0.09 0.10 0.16 -0.04 1.64 1.95 2bgpA2 LEU 67 HG 0.10 -0.06 -0.20 -0.04 1.64 1.43 2bgpA2 LEU 67 HD13 0.09 -0.00 -0.17 -0.04 0.93 0.81 2bgpA2 LEU 67 HD23 0.23 -0.00 -0.11 -0.04 0.89 0.96 2bgpA2 VAL 68 H 0.07 0.22 0.23 -0.55 8.24 8.21 2bgpA2 VAL 68 HA 0.01 0.22 0.54 -0.75 4.13 4.15 2bgpA2 VAL 68 HB 0.06 0.14 -0.02 -0.04 2.12 2.27 2bgpA2 VAL 68 HG13 -0.04 -0.03 -0.44 -0.04 0.97 0.42 2bgpA2 VAL 68 HG23 0.02 -0.05 -0.24 -0.04 0.95 0.64 2bgpA2 MET 69 H -0.01 0.87 0.27 -0.55 8.47 9.05 2bgpA2 MET 69 HA 0.13 0.07 0.98 -0.75 4.52 4.94 2bgpA2 MET 69 HB2 0.07 0.05 -0.04 -0.04 2.15 2.19 2bgpA2 MET 69 HB3 0.07 0.02 0.09 -0.04 2.03 2.17 2bgpA2 MET 69 HG2 0.09 -0.00 -0.10 -0.04 2.63 2.58 2bgpA2 MET 69 HG3 0.27 -0.01 -0.05 -0.04 2.56 2.73 2bgpA2 MET 69 HE3 0.08 -0.01 -0.16 -0.04 2.10 1.98 2bgpA2 ASP 70 H -1.14 0.22 0.14 -0.55 8.40 7.07 2bgpA2 ASP 70 HA -0.98 0.08 0.33 -0.75 4.63 3.31 2bgpA2 ASP 70 HB2 -0.05 -0.03 -0.35 -0.04 2.71 2.24 2bgpA2 ASP 70 HB3 -0.10 0.06 0.41 -0.04 2.70 3.02 2bgpA2 GLY 71 H -0.34 0.14 -0.16 -0.55 8.43 7.53 2bgpA2 GLY 71 HA2 -0.10 0.18 0.63 -0.51 4.01 4.21 2bgpA2 GLY 71 HA3 -0.12 -0.01 0.25 -0.51 4.01 3.62 2bgpA2 THR 72 H -0.10 0.25 -0.85 -0.55 8.28 7.03 2bgpA2 THR 72 HA -0.04 0.11 0.64 -0.75 4.39 4.34 2bgpA2 THR 72 HB -0.02 0.02 0.01 -0.04 4.32 4.29 2bgpA2 THR 72 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.10 2bgpA2 ALA 73 H -0.02 0.19 0.06 -0.55 8.40 8.08 2bgpA2 ALA 73 HA 0.00 0.21 0.52 -0.75 4.34 4.32 2bgpA2 ALA 73 HB3 -0.02 -0.01 -0.09 -0.04 1.41 1.26 2bgpA2 LEU 74 H 0.03 0.75 0.23 -0.55 8.37 8.84 2bgpA2 LEU 74 HA 0.01 0.05 0.57 -0.75 4.35 4.23 2bgpA2 LEU 74 HB2 0.09 0.03 -0.03 -0.04 1.64 1.69 2bgpA2 LEU 74 HB3 0.05 0.01 0.05 -0.04 1.64 1.70 2bgpA2 LEU 74 HG 0.09 -0.02 0.29 -0.04 1.64 1.97 2bgpA2 LEU 74 HD13 0.30 -0.00 -0.13 -0.04 0.93 1.05 2bgpA2 LEU 74 HD23 0.08 0.02 0.03 -0.04 0.89 0.97 2bgpA2 SER 75 H -0.02 0.14 0.16 -0.55 8.46 8.20 2bgpA2 SER 75 HA -0.06 0.11 0.62 -0.75 4.49 4.40 2bgpA2 SER 75 HB2 -0.09 0.01 0.05 -0.04 3.95 3.88 2bgpA2 SER 75 HB3 -0.08 -0.03 0.21 -0.04 3.93 3.99 2bgpA2 TYR 76 H -0.06 0.49 0.32 -0.55 8.29 8.50 2bgpA2 TYR 76 HA -0.30 0.12 0.95 -0.75 4.56 4.58 2bgpA2 TYR 76 HB2 -0.18 -0.02 -0.19 -0.04 3.06 2.63 2bgpA2 TYR 76 HB3 -0.51 -0.00 0.01 -0.04 2.98 2.44 2bgpA2 TYR 76 HD2 -1.11 -0.02 -0.32 -0.04 7.15 5.66 2bgpA2 TYR 76 HE2 -0.15 -0.00 -0.04 -0.04 6.85 6.61 2bgpA2 ALA 77 H -0.52 0.19 0.15 -0.55 8.40 7.67 2bgpA2 ALA 77 HA -0.19 0.10 1.00 -0.75 4.34 4.49 2bgpA2 ALA 77 HB3 -0.12 0.01 0.02 -0.04 1.41 1.27 2bgpA2 PHE 78 H 0.36 0.45 0.09 -0.55 8.34 8.69 2bgpA2 PHE 78 HA 0.15 0.06 0.47 -0.75 4.62 4.55 2bgpA2 PHE 78 HB2 0.39 -0.08 0.10 -0.04 3.15 3.52 2bgpA2 PHE 78 HB3 0.32 0.11 0.13 -0.04 3.06 3.59 2bgpA2 PHE 78 HD2 0.24 0.09 0.00 -0.04 7.28 7.57 2bgpA2 PHE 78 HE2 -0.53 0.02 -0.12 -0.04 7.38 6.70 2bgpA2 PHE 78 HZ -0.58 -0.01 -0.16 -0.04 7.32 6.53 2bgpA2 ALA 79 H 0.50 0.24 0.20 -0.55 8.40 8.80 2bgpA2 ALA 79 HA 0.32 -0.13 0.62 -0.75 4.34 4.40 2bgpA2 ALA 79 HB3 0.19 0.10 0.05 -0.04 1.41 1.70 2bgpA2 GLU 80 H 0.22 0.23 0.04 -0.55 8.60 8.54 2bgpA2 GLU 80 HA 0.43 0.07 0.90 -0.75 4.29 4.94 2bgpA2 GLU 80 HB2 0.21 -0.08 -0.04 -0.04 2.09 2.13 2bgpA2 GLU 80 HB3 0.14 0.33 0.27 -0.04 1.99 2.68 2bgpA2 GLU 80 HG2 -0.18 0.09 0.06 -0.04 2.34 2.27 2bgpA2 GLU 80 HG3 0.12 -0.21 0.01 -0.04 2.34 2.22 2bgpA2 ALA 81 H -0.11 0.04 -0.50 -0.55 8.40 7.29 2bgpA2 ALA 81 HA -0.83 0.06 0.23 -0.75 4.34 3.05 2bgpA2 ALA 81 HB3 -1.73 0.03 -0.19 -0.04 1.41 -0.52 2bgpA2 THR 82 H -0.43 0.17 0.25 -0.55 8.28 7.72 2bgpA2 THR 82 HA -0.08 0.14 0.49 -0.75 4.39 4.18 2bgpA2 THR 82 HB -0.08 0.13 -0.16 -0.04 4.32 4.16 2bgpA2 THR 82 HG23 -0.15 -0.03 -0.08 -0.04 1.22 0.93 2bgpA2 VAL 83 H -0.25 -0.02 0.25 -0.55 8.24 7.66 2bgpA2 VAL 83 HA -0.11 0.29 0.88 -0.75 4.13 4.43 2bgpA2 VAL 83 HB -0.09 0.07 0.11 -0.04 2.12 2.17 2bgpA2 VAL 83 HG13 -0.09 0.01 -0.16 -0.04 0.97 0.68 2bgpA2 VAL 83 HG23 -0.13 -0.00 -0.23 -0.04 0.95 0.54 2bgpA2 PRO 84 HA -0.18 0.08 0.30 -0.51 4.44 4.13 2bgpA2 PRO 84 HB2 -0.09 0.01 0.22 -0.04 2.28 2.37 2bgpA2 PRO 84 HB3 -0.16 0.03 0.08 -0.04 2.02 1.93 2bgpA2 PRO 84 HG2 -0.08 0.04 0.07 -0.04 2.03 2.02 2bgpA2 PRO 84 HG3 -0.12 0.07 0.05 -0.04 2.03 1.99 2bgpA2 PRO 84 HD2 -0.09 0.10 0.09 -0.04 3.68 3.74 2bgpA2 PRO 84 HD3 -0.10 0.14 0.20 -0.04 3.65 3.85 2bgpA2 VAL 85 H -0.33 1.05 0.36 -0.55 8.24 8.78 2bgpA2 VAL 85 HA -0.12 0.02 0.58 -0.75 4.13 3.86 2bgpA2 VAL 85 HB -0.93 0.05 0.25 -0.04 2.12 1.44 2bgpA2 VAL 85 HG13 -0.13 0.03 -0.06 -0.04 0.97 0.77 2bgpA2 VAL 85 HG23 -0.35 -0.01 0.03 -0.04 0.95 0.58 2bgpA2 THR 86 H 0.02 0.13 0.25 -0.55 8.28 8.13 2bgpA2 THR 86 HA 0.21 0.49 0.86 -0.75 4.39 5.19 2bgpA2 THR 86 HB 0.09 -0.05 -0.06 -0.04 4.32 4.26 2bgpA2 THR 86 HG23 0.03 0.01 -0.14 -0.04 1.22 1.08 2bgpA2 TYR 87 H 0.24 0.15 0.25 -0.55 8.29 8.39 2bgpA2 TYR 87 HA 0.10 0.16 0.94 -0.75 4.56 5.01 2bgpA2 TYR 87 HB2 0.15 0.07 -0.11 -0.04 3.06 3.13 2bgpA2 TYR 87 HB3 0.05 -0.11 0.11 -0.04 2.98 2.99 2bgpA2 TYR 87 HD2 -0.02 -0.07 0.02 -0.04 7.15 7.03 2bgpA2 TYR 87 HE2 0.07 -0.01 -0.03 -0.04 6.85 6.83 2bgpA2 VAL 88 H 0.20 0.16 0.14 -0.55 8.24 8.20 2bgpA2 VAL 88 HA -0.10 0.46 0.96 -0.75 4.13 4.69 2bgpA2 VAL 88 HB 0.03 -0.02 0.10 -0.04 2.12 2.18 2bgpA2 VAL 88 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.81 2bgpA2 VAL 88 HG23 0.05 0.01 -0.09 -0.04 0.95 0.88 2bgpA2 GLN 89 H -0.14 0.47 0.20 -0.55 8.47 8.45 2bgpA2 GLN 89 HA -0.15 0.12 0.77 -0.75 4.36 4.35 2bgpA2 GLN 89 HB2 -0.13 -0.07 0.07 -0.04 2.15 1.98 2bgpA2 GLN 89 HB3 -0.11 0.05 -0.03 -0.04 2.02 1.88 2bgpA2 GLN 89 HG2 -0.33 0.00 -0.16 -0.04 2.40 1.88 2bgpA2 GLN 89 HG3 -1.01 0.24 -0.49 -0.04 2.39 1.09 2bgpA2 GLN 89 HE21 -0.29 0.10 -0.31 -0.04 6.97 6.42 2bgpA2 GLN 89 HE22 -2.26 -0.02 -0.82 -0.04 7.69 4.54 2bgpA2 THR 90 H -0.03 0.17 0.10 -0.55 8.28 7.97 2bgpA2 THR 90 HA -0.00 0.08 0.70 -0.75 4.39 4.42 2bgpA2 THR 90 HB -0.00 0.02 -0.01 -0.04 4.32 4.29 2bgpA2 THR 90 HG23 0.01 0.00 -0.02 -0.04 1.22 1.16 2bgpA2 LYS 91 H 0.00 0.48 0.36 -0.55 8.42 8.70 2bgpA2 LYS 91 HA -0.02 0.06 0.66 -0.75 4.32 4.27 2bgpA2 LYS 91 HB2 -0.00 0.07 -0.17 -0.04 1.87 1.73 2bgpA2 LYS 91 HB3 0.02 0.00 -0.06 -0.04 1.79 1.72 2bgpA2 LYS 91 HG2 -0.02 0.16 -0.11 -0.04 1.46 1.45 2bgpA2 LYS 91 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 2bgpA2 LYS 91 HD2 0.00 0.08 -0.03 -0.04 1.69 1.69 2bgpA2 LYS 91 HD3 0.05 -0.05 -0.12 -0.04 1.68 1.53 2bgpA2 LYS 91 HE2 0.06 -0.03 -0.37 -0.04 2.99 2.60 2bgpA2 LYS 91 HE3 0.07 0.02 -0.20 -0.04 2.99 2.85 2bgpA2 THR 92 H -0.05 0.15 0.18 -0.55 8.28 8.01 2bgpA2 THR 92 HA -0.22 0.02 1.05 -0.75 4.39 4.49 2bgpA2 THR 92 HB -0.13 0.10 -0.05 -0.04 4.32 4.20 2bgpA2 THR 92 HG23 -0.09 -0.03 -0.21 -0.04 1.22 0.85 2bgpA2 LEU 93 H -0.40 0.49 0.38 -0.55 8.37 8.29 2bgpA2 LEU 93 HA -0.17 0.16 0.96 -0.75 4.35 4.55 2bgpA2 LEU 93 HB2 -0.17 0.00 0.02 -0.04 1.64 1.44 2bgpA2 LEU 93 HB3 -0.23 0.02 0.06 -0.04 1.64 1.45 2bgpA2 LEU 93 HG 0.02 0.08 -0.34 -0.04 1.64 1.36 2bgpA2 LEU 93 HD13 -0.25 0.04 -0.02 -0.04 0.93 0.66 2bgpA2 LEU 93 HD23 0.19 -0.01 -0.09 -0.04 0.89 0.93 2bgpA2 SER 94 H -0.20 0.13 0.13 -0.55 8.46 7.97 2bgpA2 SER 94 HA -0.04 0.10 0.79 -0.75 4.49 4.58 2bgpA2 SER 94 HB2 0.08 0.06 0.01 -0.04 3.95 4.06 2bgpA2 SER 94 HB3 0.03 0.00 0.02 -0.04 3.93 3.94 2bgpA2 ALA 95 H 0.03 0.07 0.04 -0.55 8.40 7.99 2bgpA2 ALA 95 HA 0.03 0.16 0.32 -0.75 4.34 4.10 2bgpA2 ALA 95 HB3 0.03 -0.01 -0.05 -0.04 1.41 1.33 2bgpA2 GLY 96 H 0.08 0.32 0.20 -0.55 8.43 8.49 2bgpA2 GLY 96 HA2 0.05 0.14 0.75 -0.51 4.01 4.44 2bgpA2 GLY 96 HA3 0.03 0.02 0.27 -0.51 4.01 3.83 2bgpA2 ASN 97 H -0.07 0.15 0.16 -0.55 8.53 8.22 2bgpA2 ASN 97 HA 0.06 0.19 0.97 -0.75 4.76 5.22 2bgpA2 ASN 97 HB2 -0.07 -0.03 0.14 -0.04 2.88 2.87 2bgpA2 ASN 97 HB3 -0.06 0.03 -0.02 -0.04 2.79 2.70 2bgpA2 ASN 97 HD21 -0.01 -0.11 -0.11 -0.04 7.03 6.77 2bgpA2 ASN 97 HD22 -0.00 0.02 -0.08 -0.04 7.74 7.64 2bgpA2 HIS 98 H 0.12 0.52 0.34 -0.55 8.41 8.85 2bgpA2 HIS 98 HA -0.03 0.09 0.63 -0.75 4.63 4.57 2bgpA2 HIS 98 HB2 0.23 -0.03 -0.10 -0.04 3.26 3.32 2bgpA2 HIS 98 HB3 -0.05 -0.00 -0.01 -0.04 3.20 3.09 2bgpA2 HIS 98 HD2 -0.05 0.02 0.03 -0.04 6.97 6.92 2bgpA2 HIS 98 HE1 -0.00 -0.01 -0.58 -0.04 7.75 7.12 2bgpA2 SER 99 H -0.05 0.14 0.11 -0.55 8.46 8.11 2bgpA2 SER 99 HA 0.09 0.28 0.93 -0.75 4.49 5.04 2bgpA2 SER 99 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 2bgpA2 SER 99 HB3 -0.02 0.00 0.06 -0.04 3.93 3.93 2bgpA2 PHE 100 H 0.23 0.43 0.36 -0.55 8.34 8.80 2bgpA2 PHE 100 HA 0.09 0.08 0.78 -0.75 4.62 4.82 2bgpA2 PHE 100 HB2 0.01 0.02 -0.04 -0.04 3.15 3.10 2bgpA2 PHE 100 HB3 0.12 0.01 0.10 -0.04 3.06 3.25 2bgpA2 PHE 100 HD2 0.01 0.08 -0.21 -0.04 7.28 7.12 2bgpA2 PHE 100 HE2 0.00 0.03 -0.16 -0.04 7.38 7.22 2bgpA2 PHE 100 HZ -0.04 0.04 -0.10 -0.04 7.32 7.18 2bgpA2 GLY 101 H 0.41 0.32 0.28 -0.55 8.43 8.89 2bgpA2 GLY 101 HA2 0.31 0.23 0.97 -0.51 4.01 5.01 2bgpA2 GLY 101 HA3 0.80 0.01 0.43 -0.51 4.01 4.74 2bgpA2 VAL 102 H 0.24 0.38 0.20 -0.55 8.24 8.51 2bgpA2 VAL 102 HA 0.09 -0.03 1.06 -0.75 4.13 4.50 2bgpA2 VAL 102 HB 0.04 0.07 -0.00 -0.04 2.12 2.19 2bgpA2 VAL 102 HG13 -0.01 0.04 0.01 -0.04 0.97 0.97 2bgpA2 VAL 102 HG23 0.22 0.00 -0.01 -0.04 0.95 1.13 2bgpA2 ARG 103 H 0.04 0.11 0.07 -0.55 8.46 8.13 2bgpA2 ARG 103 HA 0.02 0.17 0.97 -0.75 4.34 4.75 2bgpA2 ARG 103 HB2 0.01 0.19 0.16 -0.04 1.90 2.22 2bgpA2 ARG 103 HB3 0.02 -0.07 -0.16 -0.04 1.80 1.55 2bgpA2 ARG 103 HG2 0.01 -0.01 -0.18 -0.04 1.67 1.44 2bgpA2 ARG 103 HG3 0.01 -0.04 -0.32 -0.04 1.67 1.27 2bgpA2 ARG 103 HD2 0.01 -0.17 -0.49 -0.04 3.22 2.53 2bgpA2 ARG 103 HD3 0.01 0.15 -0.17 -0.04 3.22 3.17 2bgpA2 VAL 104 H 0.02 0.60 0.22 -0.55 8.24 8.54 2bgpA2 VAL 104 HA 0.02 0.02 0.77 -0.75 4.13 4.18 2bgpA2 VAL 104 HB 0.05 0.16 0.17 -0.04 2.12 2.46 2bgpA2 VAL 104 HG13 0.07 -0.01 -0.10 -0.04 0.97 0.89 2bgpA2 VAL 104 HG23 0.04 -0.02 -0.36 -0.04 0.95 0.58 2bgpA2 GLY 105 H -0.00 0.21 -0.07 -0.55 8.43 8.02 2bgpA2 GLY 105 HA2 0.01 0.04 0.28 -0.51 4.01 3.84 2bgpA2 GLY 105 HA3 0.06 0.14 0.91 -0.51 4.01 4.61 2bgpA2 SER 106 H 0.06 0.22 0.13 -0.55 8.46 8.32 2bgpA2 SER 106 HA 0.40 0.10 0.38 -0.75 4.49 4.61 2bgpA2 SER 106 HB2 0.11 0.00 0.15 -0.04 3.95 4.17 2bgpA2 SER 106 HB3 0.04 0.05 -0.02 -0.04 3.93 3.96 2bgpA2 SER 107 H -0.08 -0.00 -0.31 -0.55 8.46 7.52 2bgpA2 SER 107 HA -0.26 0.12 0.37 -0.75 4.49 3.97 2bgpA2 SER 107 HB2 -0.09 -0.09 -0.03 -0.04 3.95 3.69 2bgpA2 SER 107 HB3 -0.13 0.07 -0.09 -0.04 3.93 3.74 2bgpA2 ASP 108 H -0.19 0.08 -0.68 -0.55 8.40 7.06 2bgpA2 ASP 108 HA -0.44 0.15 0.44 -0.75 4.63 4.02 2bgpA2 ASP 108 HB2 -0.11 -0.16 -0.32 -0.04 2.71 2.08 2bgpA2 ASP 108 HB3 -0.12 -0.01 -0.31 -0.04 2.70 2.23 2bgpA2 TRP 109 H -0.81 0.13 -0.09 -0.55 7.97 6.65 2bgpA2 TRP 109 HA -0.04 0.01 0.27 -0.75 4.62 4.11 2bgpA2 TRP 109 HB2 -0.05 -0.07 0.01 -0.04 3.23 3.08 2bgpA2 TRP 109 HB3 -0.02 -0.03 -0.01 -0.04 3.23 3.13 2bgpA2 TRP 109 HD1 -0.07 -0.02 -0.18 -0.04 7.22 6.91 2bgpA2 TRP 109 HE1 -0.03 -0.01 -0.00 -0.04 10.20 10.12 2bgpA2 TRP 109 HE3 -0.01 -0.14 0.08 -0.04 7.59 7.48 2bgpA2 TRP 109 HZ2 -0.01 -0.01 0.01 -0.04 7.44 7.38 2bgpA2 TRP 109 HZ3 -0.01 -0.06 0.05 -0.04 7.13 7.07 2bgpA2 TRP 109 HH2 -0.01 -0.02 0.02 -0.04 7.19 7.14 2bgpA2 GLY 110 H 0.12 0.00 0.12 -0.55 8.43 8.13 2bgpA2 GLY 110 HA2 -0.09 0.45 0.76 -0.51 4.01 4.61 2bgpA2 GLY 110 HA3 -0.38 -0.06 0.29 -0.51 4.01 3.35 2bgpA2 TYR 111 H -0.50 0.15 0.04 -0.55 8.29 7.43 2bgpA2 TYR 111 HA 0.06 0.16 0.70 -0.75 4.56 4.73 2bgpA2 TYR 111 HB2 0.02 -0.02 -0.06 -0.04 3.06 2.96 2bgpA2 TYR 111 HB3 0.02 0.19 0.28 -0.04 2.98 3.44 2bgpA2 TYR 111 HD2 0.09 -0.04 -0.11 -0.04 7.15 7.05 2bgpA2 TYR 111 HE2 0.09 0.01 -0.04 -0.04 6.85 6.87 2bgpA2 MET 112 H 0.13 0.31 0.15 -0.55 8.47 8.52 2bgpA2 MET 112 HA 0.21 0.01 0.57 -0.75 4.52 4.55 2bgpA2 MET 112 HB2 0.03 0.17 -0.23 -0.04 2.15 2.08 2bgpA2 MET 112 HB3 -0.03 -0.04 -0.20 -0.04 2.03 1.72 2bgpA2 MET 112 HG2 -0.24 -0.08 0.02 -0.04 2.63 2.29 2bgpA2 MET 112 HG3 -1.25 0.01 0.02 -0.04 2.56 1.30 2bgpA2 MET 112 HE3 -1.16 -0.07 -0.12 -0.04 2.10 0.72 2bgpA2 ASN 113 H 0.46 0.04 0.06 -0.55 8.53 8.54 2bgpA2 ASN 113 HA 0.11 0.19 0.64 -0.75 4.76 4.95 2bgpA2 ASN 113 HB2 0.16 0.15 -0.09 -0.04 2.88 3.07 2bgpA2 ASN 113 HB3 0.41 -0.18 -0.19 -0.04 2.79 2.79 2bgpA2 ASN 113 HD21 0.06 -0.02 0.05 -0.04 7.03 7.07 2bgpA2 ASN 113 HD22 0.09 0.09 -0.07 -0.04 7.74 7.82 2bgpA2 VAL 114 H 0.18 0.40 0.12 -0.55 8.24 8.39 2bgpA2 VAL 114 HA 0.25 0.09 0.64 -0.75 4.13 4.36 2bgpA2 VAL 114 HB 0.15 -0.13 0.03 -0.04 2.12 2.13 2bgpA2 VAL 114 HG13 0.42 -0.02 -0.14 -0.04 0.97 1.19 2bgpA2 VAL 114 HG23 0.08 0.04 -0.42 -0.04 0.95 0.61 2bgpA2 HIS 115 H 0.36 0.82 0.42 -0.55 8.41 9.46 2bgpA2 HIS 115 HA 0.15 0.14 0.79 -0.75 4.63 4.96 2bgpA2 HIS 115 HB2 0.13 -0.12 -0.24 -0.04 3.26 2.99 2bgpA2 HIS 115 HB3 0.13 -0.03 -0.07 -0.04 3.20 3.18 2bgpA2 HIS 115 HD2 0.07 0.06 -0.02 -0.04 6.97 7.03 2bgpA2 HIS 115 HE1 0.01 -0.02 -0.07 -0.04 7.75 7.63 2bgpA2 SER 116 H 0.21 0.29 0.20 -0.55 8.46 8.62 2bgpA2 SER 116 HA 0.01 0.11 0.32 -0.75 4.49 4.18 2bgpA2 SER 116 HB2 -0.21 0.22 -0.43 -0.04 3.95 3.49 2bgpA2 SER 116 HB3 -0.04 -0.04 -0.22 -0.04 3.93 3.58 2bgpA2 LEU 117 H -0.90 0.40 0.04 -0.55 8.37 7.36 2bgpA2 LEU 117 HA -0.20 0.13 0.76 -0.75 4.35 4.28 2bgpA2 LEU 117 HB2 -1.37 0.05 0.14 -0.04 1.64 0.43 2bgpA2 LEU 117 HB3 -0.21 -0.00 0.07 -0.04 1.64 1.45 2bgpA2 LEU 117 HG -0.03 0.04 -0.00 -0.04 1.64 1.61 2bgpA2 LEU 117 HD13 0.26 0.00 -0.07 -0.04 0.93 1.08 2bgpA2 LEU 117 HD23 0.21 -0.02 0.01 -0.04 0.89 1.04 2bgpA2 LYS 118 H -0.16 0.57 0.34 -0.55 8.42 8.62 2bgpA2 LYS 118 HA -0.46 0.48 0.94 -0.75 4.32 4.54 2bgpA2 LYS 118 HB2 -0.14 -0.05 -0.25 -0.04 1.87 1.39 2bgpA2 LYS 118 HB3 -0.21 -0.06 -0.25 -0.04 1.79 1.23 2bgpA2 LYS 118 HG2 -0.09 0.13 0.09 -0.04 1.46 1.55 2bgpA2 LYS 118 HG3 -0.06 -0.03 0.17 -0.04 1.46 1.50 2bgpA2 LYS 118 HD2 -0.07 -0.03 -0.14 -0.04 1.69 1.41 2bgpA2 LYS 118 HD3 0.00 -0.00 -0.11 -0.04 1.68 1.53 2bgpA2 LYS 118 HE2 -0.00 -0.03 -0.13 -0.04 2.99 2.79 2bgpA2 LYS 118 HE3 -0.04 -0.02 -0.10 -0.04 2.99 2.78 2bgpA2 LEU 119 H -0.15 0.33 0.09 -0.55 8.37 8.08 2bgpA2 LEU 119 HA 0.01 0.25 0.94 -0.75 4.35 4.79 2bgpA2 LEU 119 HB2 -0.04 0.01 0.05 -0.04 1.64 1.62 2bgpA2 LEU 119 HB3 0.14 -0.02 -0.04 -0.04 1.64 1.68 2bgpA2 LEU 119 HG 0.04 0.01 -0.12 -0.04 1.64 1.53 2bgpA2 LEU 119 HD13 -0.17 -0.01 -0.14 -0.04 0.93 0.57 2bgpA2 LEU 119 HD23 0.21 0.02 -0.21 -0.04 0.89 0.87 2bgpA2 GLU 120 H 0.02 0.70 0.17 -0.55 8.60 8.94 2bgpA2 GLU 120 HA -0.07 0.09 0.87 -0.75 4.29 4.43 2bgpA2 GLU 120 HB2 -0.06 -0.02 -0.02 -0.04 2.09 1.95 2bgpA2 GLU 120 HB3 -0.02 0.06 0.01 -0.04 1.99 2.00 2bgpA2 GLU 120 HG2 -0.07 0.11 0.05 -0.04 2.34 2.39 2bgpA2 GLU 120 HG3 -0.17 -0.02 0.12 -0.04 2.34 2.24 2bgpA2 LEU 121 H -0.09 0.15 0.19 -0.55 8.37 8.06 2bgpA2 LEU 121 HA 0.09 0.07 0.49 -0.75 4.35 4.25 2bgpA2 LEU 121 HB2 -0.06 0.04 0.18 -0.04 1.64 1.76 2bgpA2 LEU 121 HB3 0.03 -0.09 0.04 -0.04 1.64 1.58 2bgpA2 LEU 121 HG -0.04 0.04 0.04 -0.04 1.64 1.63 2bgpA2 LEU 121 HD13 0.05 0.01 -0.04 -0.04 0.93 0.91 2bgpA2 LEU 121 HD23 -0.15 0.01 -0.03 -0.04 0.89 0.68 2bgpA2 LEU 122 H 0.23 0.39 0.33 -0.55 8.37 8.77 2bgpA2 LEU 122 HA 0.05 0.19 0.70 -0.75 4.35 4.54 2bgpA2 LEU 122 HB2 0.11 0.31 0.06 -0.04 1.64 2.07 2bgpA2 LEU 122 HB3 0.05 -0.01 0.18 -0.04 1.64 1.82 2bgpA2 LEU 122 HG 0.08 -0.10 -0.16 -0.04 1.64 1.41 2bgpA2 LEU 122 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.75 2bgpA2 LEU 122 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 2bgpA2 GLY 123 H 0.05 -0.00 -0.67 -0.55 8.43 7.26 2bgpA2 GLY 123 HA2 0.04 0.02 0.12 -0.51 4.01 3.68 2bgpA2 GLY 123 HA3 0.04 0.23 0.60 -0.51 4.01 4.37