============================================================================= 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 5.058 -7.454 -1.860 -99.200 -91.000 TRP6 2 1.020 5.140 -9.611 -0.922 -99.200 -91.000 TYR 4 0.840 3.385 -5.231 -5.131 -99.200 -91.000 TRP 33 1.040 1.467 -0.257 -7.015 -99.200 -91.000 TRP6 33 1.020 1.204 1.701 -5.727 -99.200 -91.000 TYR 43 0.840 -0.153 -12.282 1.332 -99.200 -91.000 TRP 49 1.040 0.085 8.290 3.795 -99.200 -91.000 TRP6 49 1.020 -0.902 10.339 4.414 -99.200 -91.000 TYR 53 0.840 -2.985 20.841 2.942 -99.200 -91.000 TYR 69 0.840 -6.762 5.346 4.309 -99.200 -91.000 PHE 71 1.000 -3.979 8.802 2.358 -99.200 -91.000 TYR 80 0.840 -4.353 2.375 5.962 -99.200 -91.000 HIS 91 0.900 -6.689 -11.161 -3.568 -99.200 -91.000 PHE 93 1.000 -3.141 -5.764 -2.971 -99.200 -91.000 TRP 102 1.040 -11.346 16.001 -0.266 -99.200 -91.000 TRP6 102 1.020 -9.158 16.854 -0.092 -99.200 -91.000 TYR 104 0.840 -4.904 18.155 -4.531 -99.200 -91.000 HIS 108 0.900 6.933 8.506 -0.934 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bgoA1 SER 8 H -0.25 0.10 0.11 -0.55 8.46 7.88 2bgoA1 SER 8 HA -0.92 0.24 0.17 -0.75 4.49 3.23 2bgoA1 SER 8 HB2 -0.25 -0.01 -0.18 -0.04 3.95 3.46 2bgoA1 SER 8 HB3 -0.34 -0.06 -0.08 -0.04 3.93 3.41 2bgoA1 TRP 9 H -1.16 0.21 0.17 -0.55 7.97 6.64 2bgoA1 TRP 9 HA -0.19 0.20 0.90 -0.75 4.62 4.77 2bgoA1 TRP 9 HB2 -0.44 0.01 -0.10 -0.04 3.23 2.65 2bgoA1 TRP 9 HB3 -0.24 0.07 -0.03 -0.04 3.23 2.99 2bgoA1 TRP 9 HD1 -1.64 0.00 -0.04 -0.04 7.22 5.50 2bgoA1 TRP 9 HE1 -0.26 -0.02 -0.01 -0.04 10.20 9.87 2bgoA1 TRP 9 HE3 -0.18 0.03 -0.18 -0.04 7.59 7.21 2bgoA1 TRP 9 HZ2 -0.29 -0.03 -0.07 -0.04 7.44 7.00 2bgoA1 TRP 9 HZ3 -0.18 -0.02 -0.05 -0.04 7.13 6.84 2bgoA1 TRP 9 HH2 -0.42 -0.04 -0.07 -0.04 7.19 6.62 2bgoA1 THR 10 H 0.03 0.21 0.06 -0.55 8.28 8.02 2bgoA1 THR 10 HA -0.08 0.12 0.59 -0.75 4.39 4.27 2bgoA1 THR 10 HB 0.05 0.00 0.13 -0.04 4.32 4.46 2bgoA1 THR 10 HG23 0.05 0.01 -0.15 -0.04 1.22 1.09 2bgoA1 TYR 11 H -0.12 0.41 -0.14 -0.55 8.29 7.90 2bgoA1 TYR 11 HA 0.11 0.07 0.48 -0.75 4.56 4.46 2bgoA1 TYR 11 HB2 -0.69 0.18 0.25 -0.04 3.06 2.76 2bgoA1 TYR 11 HB3 -0.64 -0.00 0.00 -0.04 2.98 2.30 2bgoA1 TYR 11 HD2 -0.12 0.06 -0.01 -0.04 7.15 7.04 2bgoA1 TYR 11 HE2 -0.03 -0.01 -0.07 -0.04 6.85 6.70 2bgoA1 THR 12 H 0.33 0.25 0.26 -0.55 8.28 8.58 2bgoA1 THR 12 HA 0.35 0.15 0.44 -0.75 4.39 4.57 2bgoA1 THR 12 HB 0.17 -0.12 0.12 -0.04 4.32 4.46 2bgoA1 THR 12 HG23 0.14 0.06 0.12 -0.04 1.22 1.51 2bgoA1 ALA 13 H 0.41 0.48 0.32 -0.55 8.40 9.07 2bgoA1 ALA 13 HA -0.73 0.10 0.42 -0.75 4.34 3.38 2bgoA1 ALA 13 HB3 -0.06 0.07 0.10 -0.04 1.41 1.48 2bgoA1 ALA 14 H 0.08 0.11 -0.33 -0.55 8.40 7.71 2bgoA1 ALA 14 HA -0.06 0.09 0.39 -0.75 4.34 4.00 2bgoA1 ALA 14 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 2bgoA1 SER 15 H 0.05 0.16 -0.40 -0.55 8.46 7.73 2bgoA1 SER 15 HA -0.00 0.11 0.53 -0.75 4.49 4.38 2bgoA1 SER 15 HB2 0.15 0.05 -0.01 -0.04 3.95 4.09 2bgoA1 SER 15 HB3 0.07 -0.00 0.13 -0.04 3.93 4.09 2bgoA1 ALA 16 H -0.29 0.05 -0.79 -0.55 8.40 6.83 2bgoA1 ALA 16 HA -0.25 0.05 0.72 -0.75 4.34 4.10 2bgoA1 ALA 16 HB3 -1.07 -0.06 -0.09 -0.04 1.41 0.15 2bgoA1 SER 17 H -0.23 0.63 0.28 -0.55 8.46 8.59 2bgoA1 SER 17 HA -0.10 0.19 0.92 -0.75 4.49 4.74 2bgoA1 SER 17 HB2 -0.07 -0.08 0.29 -0.04 3.95 4.04 2bgoA1 SER 17 HB3 -0.06 0.01 0.05 -0.04 3.93 3.90 2bgoA1 ILE 18 H -0.10 0.27 0.03 -0.55 8.25 7.90 2bgoA1 ILE 18 HA -0.10 0.02 0.48 -0.75 4.18 3.82 2bgoA1 ILE 18 HB -0.07 0.05 0.11 -0.04 1.89 1.94 2bgoA1 ILE 18 HG12 -0.07 -0.12 -0.19 -0.04 1.49 1.06 2bgoA1 ILE 18 HG13 -0.10 -0.04 -0.25 -0.04 1.21 0.78 2bgoA1 ILE 18 HG23 -0.04 -0.09 -0.42 -0.04 0.93 0.34 2bgoA1 ILE 18 HD13 -0.18 -0.03 -0.24 -0.04 0.88 0.39 2bgoA1 THR 19 H -0.06 0.39 0.19 -0.55 8.28 8.26 2bgoA1 THR 19 HA -0.03 0.09 0.76 -0.75 4.39 4.46 2bgoA1 THR 19 HB -0.02 -0.14 0.29 -0.04 4.32 4.41 2bgoA1 THR 19 HG23 -0.01 0.05 0.06 -0.04 1.22 1.27 2bgoA1 ALA 20 H -0.02 0.12 0.18 -0.55 8.40 8.13 2bgoA1 ALA 20 HA -0.02 0.12 0.25 -0.75 4.34 3.94 2bgoA1 ALA 20 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 2bgoA1 PRO 21 HA -0.01 0.04 0.30 -0.51 4.44 4.25 2bgoA1 PRO 21 HB2 -0.05 -0.01 0.17 -0.04 2.28 2.35 2bgoA1 PRO 21 HB3 -0.02 -0.01 0.14 -0.04 2.02 2.09 2bgoA1 PRO 21 HG2 -0.11 -0.38 -0.08 -0.04 2.03 1.42 2bgoA1 PRO 21 HG3 -0.08 0.26 0.07 -0.04 2.03 2.24 2bgoA1 PRO 21 HD2 -0.03 -0.01 -0.06 -0.04 3.68 3.53 2bgoA1 PRO 21 HD3 -0.02 0.10 0.07 -0.04 3.65 3.77 2bgoA1 ALA 22 H -0.03 0.44 0.06 -0.55 8.40 8.33 2bgoA1 ALA 22 HA -0.02 0.13 0.35 -0.75 4.34 4.04 2bgoA1 ALA 22 HB3 -0.03 -0.08 -0.19 -0.04 1.41 1.07 2bgoA1 GLN 23 H -0.01 0.41 0.11 -0.55 8.47 8.43 2bgoA1 GLN 23 HA -0.02 0.11 0.71 -0.75 4.36 4.41 2bgoA1 GLN 23 HB2 0.00 -0.02 -0.04 -0.04 2.15 2.05 2bgoA1 GLN 23 HB3 0.00 0.13 -0.18 -0.04 2.02 1.93 2bgoA1 GLN 23 HG2 0.02 0.05 0.26 -0.04 2.40 2.68 2bgoA1 GLN 23 HG3 0.02 -0.06 -0.02 -0.04 2.39 2.28 2bgoA1 GLN 23 HE21 0.00 0.21 0.03 -0.04 6.97 7.17 2bgoA1 GLN 23 HE22 0.03 -0.09 0.01 -0.04 7.69 7.60 2bgoA1 LEU 24 H -0.03 0.21 0.05 -0.55 8.37 8.06 2bgoA1 LEU 24 HA -0.02 0.06 0.38 -0.75 4.35 4.02 2bgoA1 LEU 24 HB2 -0.05 0.05 0.08 -0.04 1.64 1.68 2bgoA1 LEU 24 HB3 -0.02 0.01 0.07 -0.04 1.64 1.65 2bgoA1 LEU 24 HG -0.06 0.17 -0.12 -0.04 1.64 1.58 2bgoA1 LEU 24 HD13 -0.01 -0.04 -0.22 -0.04 0.93 0.62 2bgoA1 LEU 24 HD23 -0.07 -0.03 -0.55 -0.04 0.89 0.21 2bgoA1 VAL 25 H -0.00 0.56 0.17 -0.55 8.24 8.42 2bgoA1 VAL 25 HA -0.00 0.12 0.89 -0.75 4.13 4.38 2bgoA1 VAL 25 HB 0.00 -0.00 -0.01 -0.04 2.12 2.07 2bgoA1 VAL 25 HG13 0.01 0.04 -0.24 -0.04 0.97 0.74 2bgoA1 VAL 25 HG23 0.01 0.05 0.12 -0.04 0.95 1.10 2bgoA1 GLY 26 H -0.00 0.20 0.11 -0.55 8.43 8.19 2bgoA1 GLY 26 HA2 -0.01 0.15 0.45 -0.51 4.01 4.09 2bgoA1 GLY 26 HA3 -0.00 0.05 0.32 -0.51 4.01 3.87 2bgoA1 ASN 27 H 0.00 0.06 -0.20 -0.55 8.53 7.84 2bgoA1 ASN 27 HA 0.02 -0.05 0.22 -0.75 4.76 4.20 2bgoA1 ASN 27 HB2 0.02 -0.03 -0.38 -0.04 2.88 2.45 2bgoA1 ASN 27 HB3 0.03 0.14 0.26 -0.04 2.79 3.18 2bgoA1 ASN 27 HD21 0.03 0.00 -0.01 -0.04 7.03 7.01 2bgoA1 ASN 27 HD22 0.05 0.01 0.02 -0.04 7.74 7.78 2bgoA1 VAL 28 H -0.01 0.03 -0.64 -0.55 8.24 7.08 2bgoA1 VAL 28 HA 0.05 0.29 0.88 -0.75 4.13 4.60 2bgoA1 VAL 28 HB -0.06 0.13 0.09 -0.04 2.12 2.25 2bgoA1 VAL 28 HG13 -0.15 -0.00 -0.36 -0.04 0.97 0.42 2bgoA1 VAL 28 HG23 -0.21 0.08 -0.28 -0.04 0.95 0.50 2bgoA1 GLY 29 H 0.07 0.35 0.05 -0.55 8.43 8.35 2bgoA1 GLY 29 HA2 -0.06 0.03 0.24 -0.51 4.01 3.71 2bgoA1 GLY 29 HA3 -0.02 0.06 0.37 -0.51 4.01 3.91 2bgoA1 GLU 30 H 0.02 0.56 0.29 -0.55 8.60 8.93 2bgoA1 GLU 30 HA 0.09 -0.12 1.14 -0.75 4.29 4.65 2bgoA1 GLU 30 HB2 0.08 0.12 -0.04 -0.04 2.09 2.22 2bgoA1 GLU 30 HB3 0.09 -0.12 0.05 -0.04 1.99 1.97 2bgoA1 GLU 30 HG2 0.04 0.16 0.22 -0.04 2.34 2.71 2bgoA1 GLU 30 HG3 0.03 0.06 0.29 -0.04 2.34 2.69 2bgoA1 LEU 31 H 0.06 0.17 0.18 -0.55 8.37 8.23 2bgoA1 LEU 31 HA -0.03 0.06 0.47 -0.75 4.35 4.10 2bgoA1 LEU 31 HB2 0.02 -0.13 -0.09 -0.04 1.64 1.40 2bgoA1 LEU 31 HB3 -0.03 0.04 -0.11 -0.04 1.64 1.50 2bgoA1 LEU 31 HG 0.05 0.03 -0.12 -0.04 1.64 1.56 2bgoA1 LEU 31 HD13 0.07 0.01 -0.28 -0.04 0.93 0.68 2bgoA1 LEU 31 HD23 -0.01 0.00 -0.20 -0.04 0.89 0.64 2bgoA1 GLN 32 H -0.16 0.17 -0.12 -0.55 8.47 7.81 2bgoA1 GLN 32 HA -0.92 0.04 0.81 -0.75 4.36 3.53 2bgoA1 GLN 32 HB2 -0.10 0.11 0.01 -0.04 2.15 2.12 2bgoA1 GLN 32 HB3 -0.15 -0.01 0.10 -0.04 2.02 1.92 2bgoA1 GLN 32 HG2 0.40 -0.04 -0.01 -0.04 2.40 2.71 2bgoA1 GLN 32 HG3 0.06 0.12 -0.45 -0.04 2.39 2.08 2bgoA1 GLN 32 HE21 0.24 -0.02 -0.00 -0.04 6.97 7.14 2bgoA1 GLN 32 HE22 0.12 -0.02 -0.01 -0.04 7.69 7.73 2bgoA1 GLY 33 H -0.83 0.22 0.09 -0.55 8.43 7.35 2bgoA1 GLY 33 HA2 -0.10 0.16 0.67 -0.51 4.01 4.23 2bgoA1 GLY 33 HA3 0.25 0.06 0.53 -0.51 4.01 4.34 2bgoA1 ALA 34 H 0.22 0.09 0.16 -0.55 8.40 8.32 2bgoA1 ALA 34 HA 0.12 -0.07 0.04 -0.75 4.34 3.68 2bgoA1 ALA 34 HB3 0.14 0.04 -0.19 -0.04 1.41 1.37 2bgoA1 GLY 35 H 0.04 0.65 0.19 -0.55 8.43 8.77 2bgoA1 GLY 35 HA2 0.01 0.16 0.82 -0.51 4.01 4.49 2bgoA1 GLY 35 HA3 0.01 -0.10 0.47 -0.51 4.01 3.88 2bgoA1 SER 36 H -0.00 0.10 -0.21 -0.55 8.46 7.80 2bgoA1 SER 36 HA -0.02 0.44 0.38 -0.75 4.49 4.54 2bgoA1 SER 36 HB2 -0.01 -0.13 -0.11 -0.04 3.95 3.65 2bgoA1 SER 36 HB3 -0.03 -0.06 0.01 -0.04 3.93 3.81 2bgoA1 ALA 37 H -0.02 0.33 0.18 -0.55 8.40 8.34 2bgoA1 ALA 37 HA 0.02 0.20 0.90 -0.75 4.34 4.70 2bgoA1 ALA 37 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 2bgoA1 VAL 38 H 0.02 0.59 0.24 -0.55 8.24 8.55 2bgoA1 VAL 38 HA -0.15 0.28 0.74 -0.75 4.13 4.25 2bgoA1 VAL 38 HB -0.10 -0.06 0.17 -0.04 2.12 2.08 2bgoA1 VAL 38 HG13 -0.29 0.01 -0.10 -0.04 0.97 0.55 2bgoA1 VAL 38 HG23 0.05 -0.02 -0.02 -0.04 0.95 0.92 2bgoA1 ILE 39 H -0.10 0.61 0.28 -0.55 8.25 8.48 2bgoA1 ILE 39 HA 0.11 0.02 0.92 -0.75 4.18 4.48 2bgoA1 ILE 39 HB -0.02 -0.03 0.17 -0.04 1.89 1.96 2bgoA1 ILE 39 HG12 -0.01 0.17 -0.09 -0.04 1.49 1.52 2bgoA1 ILE 39 HG13 0.00 0.01 -0.03 -0.04 1.21 1.15 2bgoA1 ILE 39 HG23 0.06 0.02 -0.10 -0.04 0.93 0.86 2bgoA1 ILE 39 HD13 0.05 -0.03 -0.24 -0.04 0.88 0.62 2bgoA1 TRP 40 H 0.37 0.53 0.28 -0.55 7.97 8.61 2bgoA1 TRP 40 HA 0.01 0.10 0.78 -0.75 4.62 4.76 2bgoA1 TRP 40 HB2 0.12 -0.07 -0.20 -0.04 3.23 3.04 2bgoA1 TRP 40 HB3 -0.02 -0.01 -0.18 -0.04 3.23 2.98 2bgoA1 TRP 40 HD1 -0.09 0.03 -0.16 -0.04 7.22 6.96 2bgoA1 TRP 40 HE1 0.14 0.23 -0.90 -0.04 10.20 9.63 2bgoA1 TRP 40 HE3 0.12 -0.03 -0.06 -0.04 7.59 7.59 2bgoA1 TRP 40 HZ2 0.13 0.06 -0.04 -0.04 7.44 7.54 2bgoA1 TRP 40 HZ3 0.12 -0.00 -0.14 -0.04 7.13 7.07 2bgoA1 TRP 40 HH2 0.13 0.07 -0.31 -0.04 7.19 7.04 2bgoA1 ASN 41 H 0.11 0.25 0.10 -0.55 8.53 8.45 2bgoA1 ASN 41 HA 0.09 0.12 0.98 -0.75 4.76 5.21 2bgoA1 ASN 41 HB2 0.03 0.05 0.18 -0.04 2.88 3.09 2bgoA1 ASN 41 HB3 0.03 0.01 0.04 -0.04 2.79 2.83 2bgoA1 ASN 41 HD21 -0.01 0.13 0.09 -0.04 7.03 7.20 2bgoA1 ASN 41 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.63 2bgoA1 VAL 42 H 0.10 0.33 0.26 -0.55 8.24 8.38 2bgoA1 VAL 42 HA -0.01 0.15 0.71 -0.75 4.13 4.22 2bgoA1 VAL 42 HB -0.10 0.01 0.03 -0.04 2.12 2.02 2bgoA1 VAL 42 HG13 -0.95 -0.02 -0.39 -0.04 0.97 -0.43 2bgoA1 VAL 42 HG23 0.16 0.00 -0.19 -0.04 0.95 0.88 2bgoA1 ASP 43 H 0.04 0.18 0.13 -0.55 8.40 8.20 2bgoA1 ASP 43 HA 0.11 0.06 1.07 -0.75 4.63 5.11 2bgoA1 ASP 43 HB2 0.05 0.21 0.11 -0.04 2.71 3.03 2bgoA1 ASP 43 HB3 0.04 -0.04 0.02 -0.04 2.70 2.68 2bgoA1 VAL 44 H 0.15 0.04 0.05 -0.55 8.24 7.94 2bgoA1 VAL 44 HA 0.26 0.03 0.33 -0.75 4.13 3.99 2bgoA1 VAL 44 HB 0.09 0.12 -0.16 -0.04 2.12 2.12 2bgoA1 VAL 44 HG13 -0.07 -0.04 -0.05 -0.04 0.97 0.77 2bgoA1 VAL 44 HG23 0.10 -0.02 -0.19 -0.04 0.95 0.80 2bgoA1 PRO 45 HA 0.01 0.08 0.41 -0.51 4.44 4.43 2bgoA1 PRO 45 HB2 0.03 0.00 0.02 -0.04 2.28 2.29 2bgoA1 PRO 45 HB3 -0.14 0.04 0.11 -0.04 2.02 1.98 2bgoA1 PRO 45 HG2 0.21 -0.09 0.08 -0.04 2.03 2.19 2bgoA1 PRO 45 HG3 -0.17 0.05 0.05 -0.04 2.03 1.92 2bgoA1 PRO 45 HD2 0.44 0.06 0.16 -0.04 3.68 4.30 2bgoA1 PRO 45 HD3 -0.02 0.20 0.20 -0.04 3.65 3.99 2bgoA1 VAL 46 H 0.29 0.11 -0.03 -0.55 8.24 8.05 2bgoA1 VAL 46 HA 0.09 0.24 0.82 -0.75 4.13 4.52 2bgoA1 VAL 46 HB 0.14 -0.00 -0.03 -0.04 2.12 2.18 2bgoA1 VAL 46 HG13 0.06 0.02 -0.02 -0.04 0.97 1.00 2bgoA1 VAL 46 HG23 0.15 -0.01 -0.14 -0.04 0.95 0.92 2bgoA1 THR 47 H 0.07 0.17 0.05 -0.55 8.28 8.02 2bgoA1 THR 47 HA -0.05 0.14 0.74 -0.75 4.39 4.47 2bgoA1 THR 47 HB 0.01 0.03 0.20 -0.04 4.32 4.52 2bgoA1 THR 47 HG23 -0.01 0.02 0.10 -0.04 1.22 1.29 2bgoA1 GLY 48 H -0.27 0.45 0.08 -0.55 8.43 8.14 2bgoA1 GLY 48 HA2 0.19 0.11 0.18 -0.51 4.01 3.98 2bgoA1 GLY 48 HA3 0.00 0.03 0.57 -0.51 4.01 4.11 2bgoA1 GLU 49 H 0.04 0.11 0.14 -0.55 8.60 8.34 2bgoA1 GLU 49 HA -0.09 -0.08 0.75 -0.75 4.29 4.11 2bgoA1 GLU 49 HB2 -0.01 0.06 0.09 -0.04 2.09 2.19 2bgoA1 GLU 49 HB3 0.03 -0.16 0.19 -0.04 1.99 2.01 2bgoA1 GLU 49 HG2 0.02 -0.05 -0.36 -0.04 2.34 1.90 2bgoA1 GLU 49 HG3 -0.01 0.03 -0.40 -0.04 2.34 1.92 2bgoA1 TYR 50 H -0.07 0.17 0.47 -0.55 8.29 8.31 2bgoA1 TYR 50 HA -0.07 0.08 1.12 -0.75 4.56 4.94 2bgoA1 TYR 50 HB2 0.06 -0.01 0.17 -0.04 3.06 3.24 2bgoA1 TYR 50 HB3 -0.06 0.05 -0.03 -0.04 2.98 2.89 2bgoA1 TYR 50 HD2 0.11 -0.05 -0.56 -0.04 7.15 6.61 2bgoA1 TYR 50 HE2 0.11 -0.04 -0.19 -0.04 6.85 6.70 2bgoA1 ARG 51 H -0.01 0.26 0.24 -0.55 8.46 8.39 2bgoA1 ARG 51 HA -0.01 -0.04 0.85 -0.75 4.34 4.39 2bgoA1 ARG 51 HB2 -0.09 0.02 -0.21 -0.04 1.90 1.58 2bgoA1 ARG 51 HB3 -0.05 -0.05 -0.02 -0.04 1.80 1.64 2bgoA1 ARG 51 HG2 -0.08 0.00 -0.04 -0.04 1.67 1.52 2bgoA1 ARG 51 HG3 -0.13 -0.07 0.13 -0.04 1.67 1.56 2bgoA1 ARG 51 HD2 -0.12 -0.00 -0.15 -0.04 3.22 2.91 2bgoA1 ARG 51 HD3 -0.09 0.02 -0.12 -0.04 3.22 2.99 2bgoA1 ILE 52 H -0.02 0.87 0.49 -0.55 8.25 9.04 2bgoA1 ILE 52 HA -0.07 0.10 0.65 -0.75 4.18 4.11 2bgoA1 ILE 52 HB 0.05 -0.00 0.23 -0.04 1.89 2.13 2bgoA1 ILE 52 HG12 0.12 0.07 0.10 -0.04 1.49 1.74 2bgoA1 ILE 52 HG13 0.25 -0.08 -0.01 -0.04 1.21 1.33 2bgoA1 ILE 52 HG23 0.11 -0.01 -0.16 -0.04 0.93 0.83 2bgoA1 ILE 52 HD13 0.10 -0.02 -0.16 -0.04 0.88 0.76 2bgoA1 ASN 53 H -0.11 0.61 0.29 -0.55 8.53 8.78 2bgoA1 ASN 53 HA -0.01 0.49 0.66 -0.75 4.76 5.15 2bgoA1 ASN 53 HB2 -0.11 -0.06 0.04 -0.04 2.88 2.70 2bgoA1 ASN 53 HB3 -0.04 -0.02 -0.21 -0.04 2.79 2.47 2bgoA1 ASN 53 HD21 -0.21 0.00 -0.10 -0.04 7.03 6.68 2bgoA1 ASN 53 HD22 -0.17 -0.05 -0.10 -0.04 7.74 7.38 2bgoA1 LEU 54 H 0.30 0.45 0.12 -0.55 8.37 8.69 2bgoA1 LEU 54 HA 0.11 0.13 0.98 -0.75 4.35 4.82 2bgoA1 LEU 54 HB2 0.36 0.04 0.13 -0.04 1.64 2.12 2bgoA1 LEU 54 HB3 0.32 0.00 -0.08 -0.04 1.64 1.84 2bgoA1 LEU 54 HG 0.15 0.03 -0.09 -0.04 1.64 1.68 2bgoA1 LEU 54 HD13 0.22 0.01 -0.09 -0.04 0.93 1.03 2bgoA1 LEU 54 HD23 0.05 0.02 -0.03 -0.04 0.89 0.88 2bgoA1 THR 55 H 0.14 0.37 0.27 -0.55 8.28 8.51 2bgoA1 THR 55 HA 0.13 0.40 0.71 -0.75 4.39 4.88 2bgoA1 THR 55 HB 0.13 -0.18 0.15 -0.04 4.32 4.38 2bgoA1 THR 55 HG23 -0.05 0.01 -0.18 -0.04 1.22 0.96 2bgoA1 TRP 56 H -0.00 0.52 0.33 -0.55 7.97 8.27 2bgoA1 TRP 56 HA -0.09 0.20 0.83 -0.75 4.62 4.80 2bgoA1 TRP 56 HB2 -0.25 -0.10 0.09 -0.04 3.23 2.93 2bgoA1 TRP 56 HB3 -0.07 -0.01 -0.20 -0.04 3.23 2.91 2bgoA1 TRP 56 HD1 0.11 0.26 -0.02 -0.04 7.22 7.53 2bgoA1 TRP 56 HE1 0.26 -0.03 -0.04 -0.04 10.20 10.36 2bgoA1 TRP 56 HE3 -0.45 -0.07 -0.15 -0.04 7.59 6.88 2bgoA1 TRP 56 HZ2 0.19 0.02 -0.09 -0.04 7.44 7.52 2bgoA1 TRP 56 HZ3 -0.20 0.07 -0.02 -0.04 7.13 6.94 2bgoA1 TRP 56 HH2 0.03 0.29 -0.41 -0.04 7.19 7.05 2bgoA1 SER 57 H 0.12 0.18 0.10 -0.55 8.46 8.32 2bgoA1 SER 57 HA -0.50 0.03 0.47 -0.75 4.49 3.74 2bgoA1 SER 57 HB2 0.01 -0.10 0.10 -0.04 3.95 3.92 2bgoA1 SER 57 HB3 -0.10 0.14 0.15 -0.04 3.93 4.07 2bgoA1 SER 58 H -0.44 0.13 -0.28 -0.55 8.46 7.33 2bgoA1 SER 58 HA 0.11 0.26 0.97 -0.75 4.49 5.07 2bgoA1 SER 58 HB2 0.54 -0.19 -0.01 -0.04 3.95 4.25 2bgoA1 SER 58 HB3 0.47 -0.06 0.18 -0.04 3.93 4.48 2bgoA1 PRO 59 HA -0.03 0.12 0.42 -0.51 4.44 4.45 2bgoA1 PRO 59 HB2 -0.08 0.02 0.23 -0.04 2.28 2.40 2bgoA1 PRO 59 HB3 -0.06 -0.01 0.07 -0.04 2.02 1.99 2bgoA1 PRO 59 HG2 -0.05 0.03 0.08 -0.04 2.03 2.05 2bgoA1 PRO 59 HG3 -0.07 -0.05 0.10 -0.04 2.03 1.96 2bgoA1 PRO 59 HD2 -0.00 0.10 0.13 -0.04 3.68 3.87 2bgoA1 PRO 59 HD3 -0.03 0.14 -0.33 -0.04 3.65 3.39 2bgoA1 TYR 60 H 0.15 0.20 0.29 -0.55 8.29 8.38 2bgoA1 TYR 60 HA 0.05 0.18 0.78 -0.75 4.56 4.82 2bgoA1 TYR 60 HB2 0.12 0.07 -0.23 -0.04 3.06 2.98 2bgoA1 TYR 60 HB3 0.11 -0.18 0.07 -0.04 2.98 2.95 2bgoA1 TYR 60 HD2 0.10 0.01 -0.06 -0.04 7.15 7.16 2bgoA1 TYR 60 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 2bgoA1 SER 61 H 0.26 0.14 0.08 -0.55 8.46 8.39 2bgoA1 SER 61 HA 0.12 0.05 0.50 -0.75 4.49 4.40 2bgoA1 SER 61 HB2 0.14 -0.06 -0.24 -0.04 3.95 3.75 2bgoA1 SER 61 HB3 0.09 0.01 0.02 -0.04 3.93 4.01 2bgoA1 SER 62 H 0.08 0.18 0.06 -0.55 8.46 8.22 2bgoA1 SER 62 HA 0.08 0.38 0.47 -0.75 4.49 4.67 2bgoA1 SER 62 HB2 0.05 0.12 -0.21 -0.04 3.95 3.87 2bgoA1 SER 62 HB3 0.01 -0.03 -0.03 -0.04 3.93 3.85 2bgoA1 LYS 63 H -0.07 0.32 0.14 -0.55 8.42 8.25 2bgoA1 LYS 63 HA -0.48 0.24 0.88 -0.75 4.32 4.21 2bgoA1 LYS 63 HB2 -0.21 -0.02 0.09 -0.04 1.87 1.69 2bgoA1 LYS 63 HB3 -0.77 0.09 0.08 -0.04 1.79 1.16 2bgoA1 LYS 63 HG2 -0.37 -0.12 -0.08 -0.04 1.46 0.84 2bgoA1 LYS 63 HG3 -0.76 0.09 -0.04 -0.04 1.46 0.70 2bgoA1 LYS 63 HD2 -0.00 -0.15 -0.26 -0.04 1.69 1.24 2bgoA1 LYS 63 HD3 0.12 0.09 -0.09 -0.04 1.68 1.76 2bgoA1 LYS 63 HE2 -0.05 0.03 -0.09 -0.04 2.99 2.84 2bgoA1 LYS 63 HE3 0.04 0.04 -0.10 -0.04 2.99 2.93 2bgoA1 VAL 64 H -1.23 0.27 0.11 -0.55 8.24 6.85 2bgoA1 VAL 64 HA -0.39 0.15 0.98 -0.75 4.13 4.12 2bgoA1 VAL 64 HB -0.43 -0.05 0.26 -0.04 2.12 1.85 2bgoA1 VAL 64 HG13 -0.13 -0.00 0.03 -0.04 0.97 0.83 2bgoA1 VAL 64 HG23 -0.15 0.02 -0.12 -0.04 0.95 0.66 2bgoA1 ASN 65 H -0.61 0.23 0.11 -0.55 8.53 7.72 2bgoA1 ASN 65 HA -0.25 0.25 0.64 -0.75 4.76 4.64 2bgoA1 ASN 65 HB2 -1.02 -0.01 -0.06 -0.04 2.88 1.76 2bgoA1 ASN 65 HB3 -0.30 0.03 -0.10 -0.04 2.79 2.38 2bgoA1 ASN 65 HD21 0.02 -0.28 -0.19 -0.04 7.03 6.55 2bgoA1 ASN 65 HD22 0.06 0.08 -0.25 -0.04 7.74 7.59 2bgoA1 THR 66 H -0.12 0.41 0.18 -0.55 8.28 8.21 2bgoA1 THR 66 HA -0.03 0.15 0.93 -0.75 4.39 4.68 2bgoA1 THR 66 HB -0.03 0.04 0.06 -0.04 4.32 4.36 2bgoA1 THR 66 HG23 -0.01 -0.01 -0.38 -0.04 1.22 0.77 2bgoA1 LEU 67 H 0.00 0.53 0.16 -0.55 8.37 8.52 2bgoA1 LEU 67 HA 0.02 -0.04 0.66 -0.75 4.35 4.24 2bgoA1 LEU 67 HB2 -0.23 -0.05 0.03 -0.04 1.64 1.35 2bgoA1 LEU 67 HB3 -0.45 0.14 0.16 -0.04 1.64 1.45 2bgoA1 LEU 67 HG -0.03 -0.04 -0.32 -0.04 1.64 1.20 2bgoA1 LEU 67 HD13 0.10 -0.00 0.00 -0.04 0.93 0.98 2bgoA1 LEU 67 HD23 -0.26 -0.01 -0.08 -0.04 0.89 0.50 2bgoA1 VAL 68 H 0.09 0.15 0.18 -0.55 8.24 8.11 2bgoA1 VAL 68 HA 0.04 0.36 0.82 -0.75 4.13 4.60 2bgoA1 VAL 68 HB 0.12 -0.14 -0.35 -0.04 2.12 1.72 2bgoA1 VAL 68 HG13 0.04 0.00 -0.32 -0.04 0.97 0.65 2bgoA1 VAL 68 HG23 0.04 -0.01 -0.25 -0.04 0.95 0.69 2bgoA1 MET 69 H 0.05 0.59 0.26 -0.55 8.47 8.82 2bgoA1 MET 69 HA 0.29 0.05 1.02 -0.75 4.52 5.13 2bgoA1 MET 69 HB2 0.17 0.03 0.00 -0.04 2.15 2.31 2bgoA1 MET 69 HB3 0.53 -0.00 0.05 -0.04 2.03 2.57 2bgoA1 MET 69 HG2 0.15 -0.09 -0.70 -0.04 2.63 1.95 2bgoA1 MET 69 HG3 0.17 0.01 -0.13 -0.04 2.56 2.57 2bgoA1 MET 69 HE3 0.10 -0.00 -0.09 -0.04 2.10 2.06 2bgoA1 ASP 70 H -1.04 0.16 0.17 -0.55 8.40 7.15 2bgoA1 ASP 70 HA -0.44 -0.05 0.34 -0.75 4.63 3.73 2bgoA1 ASP 70 HB2 0.16 0.02 0.17 -0.04 2.71 3.01 2bgoA1 ASP 70 HB3 0.05 -0.01 -0.02 -0.04 2.70 2.67 2bgoA1 GLY 71 H -0.18 0.44 -0.22 -0.55 8.43 7.92 2bgoA1 GLY 71 HA2 -0.12 0.04 0.42 -0.51 4.01 3.84 2bgoA1 GLY 71 HA3 -0.08 -0.02 0.20 -0.51 4.01 3.60 2bgoA1 THR 72 H -0.04 0.39 -0.32 -0.55 8.28 7.76 2bgoA1 THR 72 HA -0.02 0.15 0.93 -0.75 4.39 4.69 2bgoA1 THR 72 HB 0.00 0.02 0.07 -0.04 4.32 4.37 2bgoA1 THR 72 HG23 -0.01 -0.04 -0.07 -0.04 1.22 1.06 2bgoA1 ALA 73 H -0.01 0.19 0.03 -0.55 8.40 8.06 2bgoA1 ALA 73 HA -0.01 0.23 0.69 -0.75 4.34 4.50 2bgoA1 ALA 73 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 2bgoA1 LEU 74 H -0.02 0.50 -0.09 -0.55 8.37 8.21 2bgoA1 LEU 74 HA -0.03 0.05 0.59 -0.75 4.35 4.21 2bgoA1 LEU 74 HB2 -0.06 0.03 -0.01 -0.04 1.64 1.56 2bgoA1 LEU 74 HB3 -0.03 -0.02 0.01 -0.04 1.64 1.57 2bgoA1 LEU 74 HG -0.15 0.11 0.29 -0.04 1.64 1.85 2bgoA1 LEU 74 HD13 -0.49 -0.02 -0.09 -0.04 0.93 0.29 2bgoA1 LEU 74 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.79 2bgoA1 SER 75 H -0.01 0.20 0.25 -0.55 8.46 8.34 2bgoA1 SER 75 HA 0.00 0.08 0.74 -0.75 4.49 4.56 2bgoA1 SER 75 HB2 -0.02 -0.00 0.02 -0.04 3.95 3.90 2bgoA1 SER 75 HB3 -0.01 -0.02 0.17 -0.04 3.93 4.02 2bgoA1 TYR 76 H 0.02 0.66 0.38 -0.55 8.29 8.80 2bgoA1 TYR 76 HA -0.13 0.07 0.57 -0.75 4.56 4.31 2bgoA1 TYR 76 HB2 -0.13 -0.01 0.04 -0.04 3.06 2.92 2bgoA1 TYR 76 HB3 -0.13 0.10 -0.33 -0.04 2.98 2.58 2bgoA1 TYR 76 HD2 -0.35 0.04 -0.03 -0.04 7.15 6.77 2bgoA1 TYR 76 HE2 -0.84 -0.05 -0.13 -0.04 6.85 5.79 2bgoA1 ALA 77 H -0.12 0.15 0.15 -0.55 8.40 8.03 2bgoA1 ALA 77 HA -0.43 0.18 0.96 -0.75 4.34 4.30 2bgoA1 ALA 77 HB3 -0.12 -0.01 0.07 -0.04 1.41 1.30 2bgoA1 PHE 78 H -0.56 0.18 0.13 -0.55 8.34 7.53 2bgoA1 PHE 78 HA -0.62 0.05 0.35 -0.75 4.62 3.65 2bgoA1 PHE 78 HB2 -0.58 -0.11 0.14 -0.04 3.15 2.56 2bgoA1 PHE 78 HB3 -0.67 0.06 0.03 -0.04 3.06 2.44 2bgoA1 PHE 78 HD2 -1.10 -0.01 -0.07 -0.04 7.28 6.06 2bgoA1 PHE 78 HE2 -0.76 0.00 -0.14 -0.04 7.38 6.43 2bgoA1 PHE 78 HZ -0.40 0.01 -0.15 -0.04 7.32 6.73 2bgoA1 ALA 79 H 0.25 0.17 0.34 -0.55 8.40 8.61 2bgoA1 ALA 79 HA 0.16 0.04 0.44 -0.75 4.34 4.23 2bgoA1 ALA 79 HB3 0.22 0.01 0.10 -0.04 1.41 1.70 2bgoA1 GLU 80 H 0.15 0.27 0.32 -0.55 8.60 8.79 2bgoA1 GLU 80 HA 0.16 -0.17 0.34 -0.75 4.29 3.87 2bgoA1 GLU 80 HB2 0.09 0.20 0.35 -0.04 2.09 2.69 2bgoA1 GLU 80 HB3 0.06 -0.06 0.20 -0.04 1.99 2.15 2bgoA1 GLU 80 HG2 0.03 -0.03 -0.18 -0.04 2.34 2.12 2bgoA1 GLU 80 HG3 0.09 -0.14 -0.26 -0.04 2.34 2.00 2bgoA1 ALA 81 H -0.02 0.18 0.23 -0.55 8.40 8.24 2bgoA1 ALA 81 HA -0.26 0.17 0.90 -0.75 4.34 4.39 2bgoA1 ALA 81 HB3 -1.34 0.01 -0.02 -0.04 1.41 0.02 2bgoA1 THR 82 H -0.36 0.18 0.13 -0.55 8.28 7.68 2bgoA1 THR 82 HA -0.22 0.02 0.42 -0.75 4.39 3.86 2bgoA1 THR 82 HB -0.11 0.09 -0.08 -0.04 4.32 4.18 2bgoA1 THR 82 HG23 -0.11 -0.01 -0.08 -0.04 1.22 0.99 2bgoA1 VAL 83 H -0.19 0.04 0.17 -0.55 8.24 7.70 2bgoA1 VAL 83 HA -0.12 0.18 0.58 -0.75 4.13 4.01 2bgoA1 VAL 83 HB -0.12 -0.01 0.01 -0.04 2.12 1.96 2bgoA1 VAL 83 HG13 -0.07 0.02 -0.02 -0.04 0.97 0.86 2bgoA1 VAL 83 HG23 -0.08 0.00 0.02 -0.04 0.95 0.85 2bgoA1 PRO 84 HA -0.29 0.05 0.26 -0.51 4.44 3.94 2bgoA1 PRO 84 HB2 -0.08 0.00 0.16 -0.04 2.28 2.33 2bgoA1 PRO 84 HB3 -0.09 0.01 0.06 -0.04 2.02 1.95 2bgoA1 PRO 84 HG2 -0.03 0.03 0.07 -0.04 2.03 2.06 2bgoA1 PRO 84 HG3 -0.06 0.05 0.07 -0.04 2.03 2.05 2bgoA1 PRO 84 HD2 -0.08 0.06 0.19 -0.04 3.68 3.81 2bgoA1 PRO 84 HD3 -0.10 0.20 0.22 -0.04 3.65 3.93 2bgoA1 VAL 85 H -0.38 0.36 0.40 -0.55 8.24 8.07 2bgoA1 VAL 85 HA -0.10 0.08 0.82 -0.75 4.13 4.18 2bgoA1 VAL 85 HB -0.59 -0.03 0.21 -0.04 2.12 1.67 2bgoA1 VAL 85 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.86 2bgoA1 VAL 85 HG23 -0.25 -0.06 0.04 -0.04 0.95 0.64 2bgoA1 THR 86 H 0.01 0.19 0.09 -0.55 8.28 8.02 2bgoA1 THR 86 HA 0.16 0.32 0.49 -0.75 4.39 4.61 2bgoA1 THR 86 HB 0.00 -0.02 -0.03 -0.04 4.32 4.22 2bgoA1 THR 86 HG23 -0.00 -0.01 -0.34 -0.04 1.22 0.82 2bgoA1 TYR 87 H 0.47 0.74 0.21 -0.55 8.29 9.17 2bgoA1 TYR 87 HA 0.20 0.03 0.43 -0.75 4.56 4.47 2bgoA1 TYR 87 HB2 0.47 0.02 0.07 -0.04 3.06 3.58 2bgoA1 TYR 87 HB3 0.32 -0.02 0.24 -0.04 2.98 3.47 2bgoA1 TYR 87 HD2 0.11 -0.08 -0.03 -0.04 7.15 7.12 2bgoA1 TYR 87 HE2 -0.18 -0.01 -0.10 -0.04 6.85 6.52 2bgoA1 VAL 88 H -0.12 0.15 0.30 -0.55 8.24 8.02 2bgoA1 VAL 88 HA -0.20 0.14 0.52 -0.75 4.13 3.84 2bgoA1 VAL 88 HB -0.14 -0.03 0.14 -0.04 2.12 2.05 2bgoA1 VAL 88 HG13 -0.12 -0.03 -0.20 -0.04 0.97 0.58 2bgoA1 VAL 88 HG23 -0.07 0.01 0.02 -0.04 0.95 0.87 2bgoA1 GLN 89 H -0.25 0.64 0.20 -0.55 8.47 8.51 2bgoA1 GLN 89 HA -0.26 0.10 0.83 -0.75 4.36 4.28 2bgoA1 GLN 89 HB2 -0.62 0.03 -0.14 -0.04 2.15 1.38 2bgoA1 GLN 89 HB3 -0.10 0.03 0.15 -0.04 2.02 2.05 2bgoA1 GLN 89 HG2 -0.05 0.05 -0.25 -0.04 2.40 2.11 2bgoA1 GLN 89 HG3 0.01 0.01 -0.06 -0.04 2.39 2.30 2bgoA1 GLN 89 HE21 0.01 0.09 -0.22 -0.04 6.97 6.81 2bgoA1 GLN 89 HE22 0.06 -0.01 -0.12 -0.04 7.69 7.57 2bgoA1 THR 90 H -0.09 0.20 0.06 -0.55 8.28 7.90 2bgoA1 THR 90 HA -0.04 -0.03 0.62 -0.75 4.39 4.19 2bgoA1 THR 90 HB -0.02 0.00 -0.09 -0.04 4.32 4.17 2bgoA1 THR 90 HG23 -0.05 0.00 -0.07 -0.04 1.22 1.07 2bgoA1 LYS 91 H 0.02 0.33 0.17 -0.55 8.42 8.38 2bgoA1 LYS 91 HA 0.01 0.12 0.83 -0.75 4.32 4.53 2bgoA1 LYS 91 HB2 0.05 0.02 -0.16 -0.04 1.87 1.73 2bgoA1 LYS 91 HB3 0.10 0.06 0.12 -0.04 1.79 2.03 2bgoA1 LYS 91 HG2 0.11 -0.04 -0.15 -0.04 1.46 1.33 2bgoA1 LYS 91 HG3 0.05 0.08 -0.34 -0.04 1.46 1.21 2bgoA1 LYS 91 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.67 2bgoA1 LYS 91 HD3 0.04 0.02 -0.08 -0.04 1.68 1.63 2bgoA1 LYS 91 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2bgoA1 LYS 91 HE3 0.03 0.06 -0.02 -0.04 2.99 3.02 2bgoA1 THR 92 H -0.00 0.17 0.06 -0.55 8.28 7.96 2bgoA1 THR 92 HA -0.06 -0.13 0.54 -0.75 4.39 3.98 2bgoA1 THR 92 HB -0.02 0.05 0.09 -0.04 4.32 4.39 2bgoA1 THR 92 HG23 -0.04 0.00 -0.10 -0.04 1.22 1.04 2bgoA1 LEU 93 H -0.27 -0.03 0.54 -0.55 8.37 8.06 2bgoA1 LEU 93 HA -0.20 0.11 0.79 -0.75 4.35 4.29 2bgoA1 LEU 93 HB2 -0.97 -0.05 0.32 -0.04 1.64 0.90 2bgoA1 LEU 93 HB3 -0.72 0.06 0.01 -0.04 1.64 0.96 2bgoA1 LEU 93 HG 0.19 0.08 0.06 -0.04 1.64 1.93 2bgoA1 LEU 93 HD13 0.43 -0.01 -0.03 -0.04 0.93 1.27 2bgoA1 LEU 93 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 2bgoA1 SER 94 H -0.38 0.15 0.16 -0.55 8.46 7.84 2bgoA1 SER 94 HA -0.11 0.11 0.94 -0.75 4.49 4.68 2bgoA1 SER 94 HB2 0.18 0.02 0.03 -0.04 3.95 4.13 2bgoA1 SER 94 HB3 0.04 0.02 0.07 -0.04 3.93 4.03 2bgoA1 ALA 95 H -0.00 0.04 0.06 -0.55 8.40 7.95 2bgoA1 ALA 95 HA 0.04 0.20 0.19 -0.75 4.34 4.01 2bgoA1 ALA 95 HB3 0.04 -0.02 -0.09 -0.04 1.41 1.29 2bgoA1 GLY 96 H 0.07 0.36 0.07 -0.55 8.43 8.38 2bgoA1 GLY 96 HA2 0.08 0.15 0.94 -0.51 4.01 4.67 2bgoA1 GLY 96 HA3 0.05 0.01 0.31 -0.51 4.01 3.87 2bgoA1 ASN 97 H 0.13 0.27 0.08 -0.55 8.53 8.47 2bgoA1 ASN 97 HA 0.12 0.05 0.93 -0.75 4.76 5.11 2bgoA1 ASN 97 HB2 0.04 0.04 -0.13 -0.04 2.88 2.80 2bgoA1 ASN 97 HB3 0.02 -0.02 0.06 -0.04 2.79 2.82 2bgoA1 ASN 97 HD21 0.05 0.01 0.05 -0.04 7.03 7.09 2bgoA1 ASN 97 HD22 0.04 0.00 -0.05 -0.04 7.74 7.69 2bgoA1 HIS 98 H 0.18 0.28 0.29 -0.55 8.41 8.61 2bgoA1 HIS 98 HA -0.10 0.19 0.88 -0.75 4.63 4.85 2bgoA1 HIS 98 HB2 0.03 -0.03 0.01 -0.04 3.26 3.23 2bgoA1 HIS 98 HB3 -0.41 -0.05 -0.01 -0.04 3.20 2.70 2bgoA1 HIS 98 HD2 0.00 -0.17 -0.68 -0.04 6.97 6.08 2bgoA1 HIS 98 HE1 -0.05 0.06 0.08 -0.04 7.75 7.80 2bgoA1 SER 99 H -0.21 0.14 0.11 -0.55 8.46 7.96 2bgoA1 SER 99 HA -0.01 0.24 1.02 -0.75 4.49 4.98 2bgoA1 SER 99 HB2 -0.01 0.10 0.04 -0.04 3.95 4.03 2bgoA1 SER 99 HB3 -0.06 0.02 0.01 -0.04 3.93 3.86 2bgoA1 PHE 100 H 0.19 0.55 0.37 -0.55 8.34 8.90 2bgoA1 PHE 100 HA 0.13 0.07 1.01 -0.75 4.62 5.07 2bgoA1 PHE 100 HB2 0.13 0.06 0.05 -0.04 3.15 3.35 2bgoA1 PHE 100 HB3 0.15 0.01 0.16 -0.04 3.06 3.34 2bgoA1 PHE 100 HD2 0.11 0.07 0.02 -0.04 7.28 7.44 2bgoA1 PHE 100 HE2 0.17 0.05 -0.09 -0.04 7.38 7.46 2bgoA1 PHE 100 HZ 0.16 0.06 -0.06 -0.04 7.32 7.44 2bgoA1 GLY 101 H 0.43 0.37 0.45 -0.55 8.43 9.13 2bgoA1 GLY 101 HA2 0.28 0.01 0.89 -0.51 4.01 4.67 2bgoA1 GLY 101 HA3 0.71 0.05 0.51 -0.51 4.01 4.77 2bgoA1 VAL 102 H 0.19 0.56 0.08 -0.55 8.24 8.51 2bgoA1 VAL 102 HA 0.14 -0.12 0.86 -0.75 4.13 4.25 2bgoA1 VAL 102 HB 0.17 -0.08 -0.01 -0.04 2.12 2.16 2bgoA1 VAL 102 HG13 0.19 0.01 -0.03 -0.04 0.97 1.10 2bgoA1 VAL 102 HG23 0.44 0.09 -0.22 -0.04 0.95 1.22 2bgoA1 ARG 103 H 0.05 0.43 0.26 -0.55 8.46 8.65 2bgoA1 ARG 103 HA 0.03 0.20 1.14 -0.75 4.34 4.95 2bgoA1 ARG 103 HB2 0.03 -0.02 -0.09 -0.04 1.90 1.78 2bgoA1 ARG 103 HB3 0.02 0.01 -0.01 -0.04 1.80 1.79 2bgoA1 ARG 103 HG2 0.01 -0.04 -0.15 -0.04 1.67 1.45 2bgoA1 ARG 103 HG3 0.01 -0.07 -0.48 -0.04 1.67 1.09 2bgoA1 ARG 103 HD2 0.02 0.12 -0.18 -0.04 3.22 3.14 2bgoA1 ARG 103 HD3 0.01 0.15 0.18 -0.04 3.22 3.52 2bgoA1 VAL 104 H 0.02 0.97 0.34 -0.55 8.24 9.02 2bgoA1 VAL 104 HA 0.00 0.32 1.07 -0.75 4.13 4.76 2bgoA1 VAL 104 HB 0.06 -0.11 -0.11 -0.04 2.12 1.92 2bgoA1 VAL 104 HG13 0.02 -0.05 -0.15 -0.04 0.97 0.76 2bgoA1 VAL 104 HG23 0.02 -0.01 -0.23 -0.04 0.95 0.69 2bgoA1 GLY 105 H 0.05 0.94 0.17 -0.55 8.43 9.04 2bgoA1 GLY 105 HA2 0.04 0.07 0.30 -0.51 4.01 3.91 2bgoA1 GLY 105 HA3 0.06 0.04 0.76 -0.51 4.01 4.35 2bgoA1 SER 106 H 0.05 0.22 0.13 -0.55 8.46 8.31 2bgoA1 SER 106 HA 0.10 0.10 0.39 -0.75 4.49 4.32 2bgoA1 SER 106 HB2 0.03 -0.02 0.16 -0.04 3.95 4.08 2bgoA1 SER 106 HB3 0.04 0.08 -0.04 -0.04 3.93 3.97 2bgoA1 SER 107 H 0.04 0.02 -0.19 -0.55 8.46 7.78 2bgoA1 SER 107 HA 0.04 0.13 0.44 -0.75 4.49 4.34 2bgoA1 SER 107 HB2 0.02 -0.03 0.05 -0.04 3.95 3.95 2bgoA1 SER 107 HB3 0.01 0.00 -0.08 -0.04 3.93 3.83 2bgoA1 ASP 108 H 0.05 -0.10 -0.61 -0.55 8.40 7.19 2bgoA1 ASP 108 HA -0.07 0.23 0.68 -0.75 4.63 4.72 2bgoA1 ASP 108 HB2 -0.04 -0.12 -0.19 -0.04 2.71 2.33 2bgoA1 ASP 108 HB3 -0.11 -0.22 -0.04 -0.04 2.70 2.30 2bgoA1 TRP 109 H 0.10 0.10 0.15 -0.55 7.97 7.78 2bgoA1 TRP 109 HA -0.01 -0.09 0.71 -0.75 4.62 4.47 2bgoA1 TRP 109 HB2 0.03 -0.23 0.17 -0.04 3.23 3.16 2bgoA1 TRP 109 HB3 0.00 0.13 0.14 -0.04 3.23 3.47 2bgoA1 TRP 109 HD1 -0.01 0.10 0.08 -0.04 7.22 7.35 2bgoA1 TRP 109 HE1 -0.02 0.04 0.02 -0.04 10.20 10.20 2bgoA1 TRP 109 HE3 0.14 0.05 -0.04 -0.04 7.59 7.69 2bgoA1 TRP 109 HZ2 -0.07 0.07 -0.01 -0.04 7.44 7.39 2bgoA1 TRP 109 HZ3 0.32 0.05 -0.41 -0.04 7.13 7.04 2bgoA1 TRP 109 HH2 -0.12 0.04 -0.09 -0.04 7.19 6.97 2bgoA1 GLY 110 H 0.46 0.10 0.03 -0.55 8.43 8.47 2bgoA1 GLY 110 HA2 -0.05 0.03 0.13 -0.51 4.01 3.61 2bgoA1 GLY 110 HA3 -0.61 0.13 0.50 -0.51 4.01 3.52 2bgoA1 TYR 111 H 0.13 0.15 -0.14 -0.55 8.29 7.88 2bgoA1 TYR 111 HA 0.19 0.09 0.32 -0.75 4.56 4.40 2bgoA1 TYR 111 HB2 0.54 -0.07 -0.31 -0.04 3.06 3.17 2bgoA1 TYR 111 HB3 0.30 0.07 0.14 -0.04 2.98 3.45 2bgoA1 TYR 111 HD2 0.29 0.04 0.01 -0.04 7.15 7.44 2bgoA1 TYR 111 HE2 0.03 0.01 -0.03 -0.04 6.85 6.81 2bgoA1 MET 112 H 0.09 0.19 0.06 -0.55 8.47 8.26 2bgoA1 MET 112 HA 0.19 0.25 0.68 -0.75 4.52 4.89 2bgoA1 MET 112 HB2 0.20 -0.10 0.00 -0.04 2.15 2.21 2bgoA1 MET 112 HB3 -0.00 0.05 -0.20 -0.04 2.03 1.83 2bgoA1 MET 112 HG2 -0.88 -0.00 -0.18 -0.04 2.63 1.52 2bgoA1 MET 112 HG3 -0.07 -0.10 -0.16 -0.04 2.56 2.20 2bgoA1 MET 112 HE3 0.15 -0.01 -0.22 -0.04 2.10 1.98 2bgoA1 ASN 113 H 0.20 0.11 0.04 -0.55 8.53 8.33 2bgoA1 ASN 113 HA 0.15 0.12 0.95 -0.75 4.76 5.22 2bgoA1 ASN 113 HB2 0.27 -0.11 0.10 -0.04 2.88 3.11 2bgoA1 ASN 113 HB3 0.21 0.06 -0.09 -0.04 2.79 2.93 2bgoA1 ASN 113 HD21 0.15 -0.01 0.15 -0.04 7.03 7.28 2bgoA1 ASN 113 HD22 0.10 0.00 0.06 -0.04 7.74 7.87 2bgoA1 VAL 114 H 0.18 0.55 0.06 -0.55 8.24 8.48 2bgoA1 VAL 114 HA 0.33 0.17 0.87 -0.75 4.13 4.75 2bgoA1 VAL 114 HB 0.22 0.04 0.29 -0.04 2.12 2.62 2bgoA1 VAL 114 HG13 0.59 -0.02 -0.13 -0.04 0.97 1.36 2bgoA1 VAL 114 HG23 0.16 -0.06 -0.13 -0.04 0.95 0.87 2bgoA1 HIS 115 H 0.48 0.43 0.05 -0.55 8.41 8.82 2bgoA1 HIS 115 HA 0.16 0.01 0.37 -0.75 4.63 4.42 2bgoA1 HIS 115 HB2 0.14 0.11 0.09 -0.04 3.26 3.56 2bgoA1 HIS 115 HB3 0.11 -0.00 -0.03 -0.04 3.20 3.23 2bgoA1 HIS 115 HD2 0.04 -0.00 -0.06 -0.04 6.97 6.90 2bgoA1 HIS 115 HE1 0.04 0.02 -0.08 -0.04 7.75 7.69 2bgoA1 SER 116 H 0.29 0.26 0.11 -0.55 8.46 8.58 2bgoA1 SER 116 HA 0.49 0.18 0.47 -0.75 4.49 4.87 2bgoA1 SER 116 HB2 0.04 -0.13 -0.39 -0.04 3.95 3.43 2bgoA1 SER 116 HB3 0.25 0.07 -0.27 -0.04 3.93 3.94 2bgoA1 LEU 117 H -1.29 0.47 0.11 -0.55 8.37 7.10 2bgoA1 LEU 117 HA -0.40 0.09 0.70 -0.75 4.35 3.98 2bgoA1 LEU 117 HB2 -2.85 0.02 0.10 -0.04 1.64 -1.14 2bgoA1 LEU 117 HB3 -0.83 -0.02 0.17 -0.04 1.64 0.92 2bgoA1 LEU 117 HG -0.21 0.03 -0.00 -0.04 1.64 1.41 2bgoA1 LEU 117 HD13 0.29 -0.04 0.04 -0.04 0.93 1.18 2bgoA1 LEU 117 HD23 -0.26 -0.01 -0.10 -0.04 0.89 0.48 2bgoA1 LYS 118 H -0.17 0.40 0.37 -0.55 8.42 8.47 2bgoA1 LYS 118 HA -0.30 0.35 0.76 -0.75 4.32 4.38 2bgoA1 LYS 118 HB2 -0.11 0.02 0.12 -0.04 1.87 1.85 2bgoA1 LYS 118 HB3 -0.18 -0.06 0.04 -0.04 1.79 1.54 2bgoA1 LYS 118 HG2 -0.27 -0.08 -0.18 -0.04 1.46 0.89 2bgoA1 LYS 118 HG3 -0.20 0.08 -0.26 -0.04 1.46 1.05 2bgoA1 LYS 118 HD2 -0.07 -0.02 -0.17 -0.04 1.69 1.39 2bgoA1 LYS 118 HD3 -0.08 0.00 -0.12 -0.04 1.68 1.44 2bgoA1 LYS 118 HE2 -0.08 0.01 -0.12 -0.04 2.99 2.76 2bgoA1 LYS 118 HE3 -0.15 -0.02 -0.16 -0.04 2.99 2.62 2bgoA1 LEU 119 H -0.77 0.28 0.28 -0.55 8.37 7.61 2bgoA1 LEU 119 HA -0.39 0.23 0.96 -0.75 4.35 4.40 2bgoA1 LEU 119 HB2 -0.22 0.03 0.04 -0.04 1.64 1.45 2bgoA1 LEU 119 HB3 -0.72 -0.02 0.05 -0.04 1.64 0.91 2bgoA1 LEU 119 HG -0.22 0.07 -0.06 -0.04 1.64 1.38 2bgoA1 LEU 119 HD13 -0.68 -0.00 -0.14 -0.04 0.93 0.07 2bgoA1 LEU 119 HD23 0.30 0.00 -0.11 -0.04 0.89 1.04 2bgoA1 GLU 120 H -0.37 0.49 0.17 -0.55 8.60 8.35 2bgoA1 GLU 120 HA -0.65 0.18 0.85 -0.75 4.29 3.91 2bgoA1 GLU 120 HB2 -0.28 0.02 0.00 -0.04 2.09 1.79 2bgoA1 GLU 120 HB3 -0.21 -0.03 -0.07 -0.04 1.99 1.64 2bgoA1 GLU 120 HG2 -0.20 0.07 -0.05 -0.04 2.34 2.11 2bgoA1 GLU 120 HG3 -0.31 0.00 0.07 -0.04 2.34 2.07 2bgoA1 LEU 121 H -0.35 0.18 0.10 -0.55 8.37 7.76 2bgoA1 LEU 121 HA -0.17 0.11 0.63 -0.75 4.35 4.17 2bgoA1 LEU 121 HB2 -0.24 -0.01 0.11 -0.04 1.64 1.46 2bgoA1 LEU 121 HB3 -0.09 0.03 0.14 -0.04 1.64 1.67 2bgoA1 LEU 121 HG -0.02 -0.02 -0.07 -0.04 1.64 1.49 2bgoA1 LEU 121 HD13 0.14 -0.02 -0.23 -0.04 0.93 0.77 2bgoA1 LEU 121 HD23 -0.44 -0.01 -0.15 -0.04 0.89 0.26 2bgoA1 LEU 122 H 0.03 0.27 0.38 -0.55 8.37 8.50 2bgoA1 LEU 122 HA -0.04 0.01 0.39 -0.75 4.35 3.96 2bgoA1 LEU 122 HB2 0.00 -0.17 0.07 -0.04 1.64 1.50 2bgoA1 LEU 122 HB3 0.03 -0.05 0.09 -0.04 1.64 1.66 2bgoA1 LEU 122 HG -0.04 -0.04 -0.05 -0.04 1.64 1.47 2bgoA1 LEU 122 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.72 2bgoA1 LEU 122 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.74 2bgoA1 GLY 123 H 0.07 0.48 0.12 -0.55 8.43 8.55 2bgoA1 GLY 123 HA2 0.02 0.04 0.16 -0.51 4.01 3.72 2bgoA1 GLY 123 HA3 0.02 0.27 0.52 -0.51 4.01 4.31