============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 24 0.840 35.370 37.853 33.022 -99.200 -91.000 TRP 52 1.040 14.964 43.986 46.200 -99.200 -91.000 TRP6 52 1.020 12.624 43.834 46.355 -99.200 -91.000 TYR 57 0.840 9.050 36.155 46.859 -99.200 -91.000 TYR 71 0.840 13.300 32.829 42.339 -99.200 -91.000 TRP 83 1.040 20.029 33.010 53.551 -99.200 -91.000 TRP6 83 1.020 18.246 34.047 52.449 -99.200 -91.000 HIS 84 0.900 28.989 37.299 54.167 -99.200 -91.000 TYR 85 0.840 24.872 42.712 49.029 -99.200 -91.000 TYR 86 0.840 18.708 41.291 55.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ga1B1 ASN 2 HA 0.00 -0.03 0.24 -0.75 4.76 4.22 2ga1B1 ASN 2 HB2 -0.00 0.08 0.07 -0.04 2.88 2.99 2ga1B1 ASN 2 HB3 0.00 0.01 0.07 -0.04 2.79 2.82 2ga1B1 ASN 2 HD21 -0.00 0.03 0.03 -0.04 7.03 7.04 2ga1B1 ASN 2 HD22 -0.00 0.09 0.06 -0.04 7.74 7.84 2ga1B1 LYS 3 H 0.00 0.14 0.13 -0.55 8.42 8.14 2ga1B1 LYS 3 HA 0.00 0.13 0.33 -0.75 4.32 4.03 2ga1B1 LYS 3 HB2 0.00 -0.02 0.15 -0.04 1.87 1.96 2ga1B1 LYS 3 HB3 0.00 0.06 -0.02 -0.04 1.79 1.79 2ga1B1 LYS 3 HG2 0.00 0.04 0.02 -0.04 1.46 1.48 2ga1B1 LYS 3 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 2ga1B1 LYS 3 HD2 0.00 -0.00 0.03 -0.04 1.69 1.67 2ga1B1 LYS 3 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 2ga1B1 LYS 3 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 2ga1B1 LYS 3 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 2ga1B1 LYS 4 H 0.00 0.10 0.03 -0.55 8.42 8.00 2ga1B1 LYS 4 HA 0.00 0.11 0.46 -0.75 4.32 4.14 2ga1B1 LYS 4 HB2 0.00 -0.03 0.13 -0.04 1.87 1.92 2ga1B1 LYS 4 HB3 0.00 0.05 -0.06 -0.04 1.79 1.74 2ga1B1 LYS 4 HG2 0.00 0.03 -0.00 -0.04 1.46 1.45 2ga1B1 LYS 4 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 2ga1B1 LYS 4 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 2ga1B1 LYS 4 HD3 0.00 0.00 0.00 -0.04 1.68 1.64 2ga1B1 LYS 4 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 2ga1B1 LYS 4 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2ga1B1 THR 5 H 0.00 0.07 -0.39 -0.55 8.28 7.41 2ga1B1 THR 5 HA 0.00 0.04 0.36 -0.75 4.39 4.04 2ga1B1 THR 5 HB 0.00 0.23 0.05 -0.04 4.32 4.56 2ga1B1 THR 5 HG23 0.00 0.00 -0.09 -0.04 1.22 1.09 2ga1B1 GLN 6 H 0.00 0.57 -0.04 -0.55 8.47 8.45 2ga1B1 GLN 6 HA 0.00 0.01 0.45 -0.75 4.36 4.07 2ga1B1 GLN 6 HB2 0.00 0.18 0.14 -0.04 2.15 2.43 2ga1B1 GLN 6 HB3 0.00 0.04 0.15 -0.04 2.02 2.18 2ga1B1 GLN 6 HG2 0.00 -0.03 -0.06 -0.04 2.40 2.27 2ga1B1 GLN 6 HG3 -0.00 -0.01 0.04 -0.04 2.39 2.38 2ga1B1 GLN 6 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 2ga1B1 GLN 6 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 2ga1B1 LEU 7 H 0.00 0.56 -0.15 -0.55 8.37 8.24 2ga1B1 LEU 7 HA 0.01 0.02 0.46 -0.75 4.35 4.08 2ga1B1 LEU 7 HB2 0.01 0.01 0.10 -0.04 1.64 1.72 2ga1B1 LEU 7 HB3 0.01 0.09 0.12 -0.04 1.64 1.82 2ga1B1 LEU 7 HG 0.01 -0.01 -0.15 -0.04 1.64 1.45 2ga1B1 LEU 7 HD13 0.02 -0.01 0.03 -0.04 0.93 0.92 2ga1B1 LEU 7 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 2ga1B1 LEU 8 H 0.00 0.53 -0.06 -0.55 8.37 8.29 2ga1B1 LEU 8 HA 0.00 0.01 0.52 -0.75 4.35 4.13 2ga1B1 LEU 8 HB2 0.00 -0.01 0.12 -0.04 1.64 1.71 2ga1B1 LEU 8 HB3 0.00 0.08 0.18 -0.04 1.64 1.87 2ga1B1 LEU 8 HG 0.00 0.02 -0.23 -0.04 1.64 1.39 2ga1B1 LEU 8 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 2ga1B1 LEU 8 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2ga1B1 GLU 9 H 0.00 0.61 -0.16 -0.55 8.60 8.50 2ga1B1 GLU 9 HA 0.00 -0.00 0.28 -0.75 4.29 3.81 2ga1B1 GLU 9 HB2 0.00 0.13 0.16 -0.04 2.09 2.34 2ga1B1 GLU 9 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.92 2ga1B1 GLU 9 HG2 0.00 -0.06 0.01 -0.04 2.34 2.25 2ga1B1 GLU 9 HG3 0.00 0.19 0.05 -0.04 2.34 2.54 2ga1B1 VAL 10 H 0.00 0.49 -0.09 -0.55 8.24 8.10 2ga1B1 VAL 10 HA -0.00 0.03 0.52 -0.75 4.13 3.92 2ga1B1 VAL 10 HB 0.00 0.07 0.17 -0.04 2.12 2.32 2ga1B1 VAL 10 HG13 -0.00 -0.02 -0.15 -0.04 0.97 0.76 2ga1B1 VAL 10 HG23 -0.00 0.02 0.03 -0.04 0.95 0.95 2ga1B1 ILE 11 H 0.00 0.63 -0.12 -0.55 8.25 8.22 2ga1B1 ILE 11 HA 0.00 -0.03 0.33 -0.75 4.18 3.73 2ga1B1 ILE 11 HB 0.01 0.09 0.19 -0.04 1.89 2.13 2ga1B1 ILE 11 HG12 0.01 0.06 0.09 -0.04 1.49 1.61 2ga1B1 ILE 11 HG13 0.01 -0.05 -0.01 -0.04 1.21 1.12 2ga1B1 ILE 11 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.80 2ga1B1 ILE 11 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 2ga1B1 ALA 12 H 0.00 0.69 -0.13 -0.55 8.40 8.41 2ga1B1 ALA 12 HA 0.00 -0.02 0.40 -0.75 4.34 3.97 2ga1B1 ALA 12 HB3 0.00 -0.00 0.07 -0.04 1.41 1.44 2ga1B1 ALA 13 H -0.00 0.36 -0.46 -0.55 8.40 7.75 2ga1B1 ALA 13 HA -0.00 0.10 0.74 -0.75 4.34 4.42 2ga1B1 ALA 13 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 2ga1B1 LEU 14 H 0.00 0.40 -0.31 -0.55 8.37 7.91 2ga1B1 LEU 14 HA -0.00 0.01 0.29 -0.75 4.35 3.89 2ga1B1 LEU 14 HB2 -0.00 0.03 0.11 -0.04 1.64 1.75 2ga1B1 LEU 14 HB3 0.00 0.04 0.09 -0.04 1.64 1.73 2ga1B1 LEU 14 HG -0.00 0.08 -0.17 -0.04 1.64 1.50 2ga1B1 LEU 14 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 2ga1B1 LEU 14 HD23 0.00 -0.02 -0.16 -0.04 0.89 0.67 2ga1B1 PRO 15 HA -0.00 0.07 0.57 -0.51 4.44 4.57 2ga1B1 PRO 15 HB2 -0.00 -0.10 0.08 -0.04 2.28 2.22 2ga1B1 PRO 15 HB3 -0.00 0.01 0.13 -0.04 2.02 2.11 2ga1B1 PRO 15 HG2 -0.01 0.02 0.10 -0.04 2.03 2.10 2ga1B1 PRO 15 HG3 -0.00 0.10 0.13 -0.04 2.03 2.21 2ga1B1 PRO 15 HD2 -0.01 0.03 0.21 -0.04 3.68 3.87 2ga1B1 PRO 15 HD3 -0.00 0.28 0.24 -0.04 3.65 4.12 2ga1B1 GLU 16 H 0.00 0.18 0.21 -0.55 8.60 8.45 2ga1B1 GLU 16 HA 0.00 0.15 0.36 -0.75 4.29 4.04 2ga1B1 GLU 17 H -0.00 0.08 -0.27 -0.55 8.60 7.86 2ga1B1 GLU 17 HA 0.00 0.10 0.42 -0.75 4.29 4.06 2ga1B1 GLU 17 HB2 0.00 0.03 0.14 -0.04 2.09 2.21 2ga1B1 GLU 17 HB3 0.00 -0.01 0.09 -0.04 1.99 2.03 2ga1B1 GLU 17 HG2 -0.00 0.06 -0.22 -0.04 2.34 2.13 2ga1B1 GLU 17 HG3 -0.00 0.03 -0.03 -0.04 2.34 2.30 2ga1B1 LEU 18 H -0.00 0.64 -0.49 -0.55 8.37 7.97 2ga1B1 LEU 18 HA -0.00 0.14 0.86 -0.75 4.35 4.60 2ga1B1 LEU 18 HB2 -0.00 0.19 0.03 -0.04 1.64 1.81 2ga1B1 LEU 18 HB3 -0.01 -0.04 0.10 -0.04 1.64 1.65 2ga1B1 LEU 18 HG -0.00 -0.12 -0.20 -0.04 1.64 1.28 2ga1B1 LEU 18 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 2ga1B1 LEU 18 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.79 2ga1B1 VAL 19 H 0.00 0.42 -0.11 -0.55 8.24 8.00 2ga1B1 VAL 19 HA 0.01 0.07 0.33 -0.75 4.13 3.78 2ga1B1 VAL 19 HB 0.01 0.12 0.19 -0.04 2.12 2.40 2ga1B1 VAL 19 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 2ga1B1 VAL 19 HG23 0.00 0.02 0.03 -0.04 0.95 0.97 2ga1B1 ASP 20 H 0.01 0.19 -0.15 -0.55 8.40 7.90 2ga1B1 ASP 20 HA 0.02 0.06 0.36 -0.75 4.63 4.31 2ga1B1 ASP 20 HB2 0.01 0.03 0.07 -0.04 2.71 2.78 2ga1B1 ASP 20 HB3 0.01 0.03 -0.02 -0.04 2.70 2.69 2ga1B1 GLN 21 H 0.01 0.17 -0.26 -0.55 8.47 7.84 2ga1B1 GLN 21 HA 0.03 0.05 0.40 -0.75 4.36 4.08 2ga1B1 GLN 21 HB2 0.00 0.09 0.13 -0.04 2.15 2.33 2ga1B1 GLN 21 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 2ga1B1 GLN 21 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 2ga1B1 GLN 21 HG3 0.01 -0.06 0.03 -0.04 2.39 2.33 2ga1B1 GLN 21 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.94 2ga1B1 GLN 21 HE22 0.00 0.06 0.10 -0.04 7.69 7.80 2ga1B1 ALA 22 H 0.02 0.51 -0.13 -0.55 8.40 8.25 2ga1B1 ALA 22 HA 0.05 0.03 0.40 -0.75 4.34 4.06 2ga1B1 ALA 22 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 2ga1B1 LEU 23 H 0.03 0.63 -0.08 -0.55 8.37 8.41 2ga1B1 LEU 23 HA 0.04 -0.00 0.38 -0.75 4.35 4.01 2ga1B1 LEU 23 HB2 0.02 0.01 0.10 -0.04 1.64 1.73 2ga1B1 LEU 23 HB3 0.02 0.10 0.18 -0.04 1.64 1.89 2ga1B1 LEU 23 HG 0.02 0.01 -0.19 -0.04 1.64 1.43 2ga1B1 LEU 23 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 2ga1B1 LEU 23 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2ga1B1 ASN 24 H 0.04 0.55 -0.10 -0.55 8.53 8.48 2ga1B1 ASN 24 HA 0.03 -0.01 0.38 -0.75 4.76 4.40 2ga1B1 ASN 24 HB2 0.03 -0.01 0.13 -0.04 2.88 2.99 2ga1B1 ASN 24 HB3 0.06 0.08 0.15 -0.04 2.79 3.03 2ga1B1 ASN 24 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 2ga1B1 ASN 24 HD22 0.02 -0.03 0.05 -0.04 7.74 7.74 2ga1B1 TYR 25 H 0.16 0.45 -0.22 -0.55 8.29 8.12 2ga1B1 TYR 25 HA 0.00 0.02 0.47 -0.75 4.56 4.29 2ga1B1 TYR 25 HB2 0.00 0.01 0.14 -0.04 3.06 3.16 2ga1B1 TYR 25 HB3 -0.00 0.07 0.17 -0.04 2.98 3.18 2ga1B1 TYR 25 HD2 -0.00 -0.01 -0.06 -0.04 7.15 7.04 2ga1B1 TYR 25 HE2 -0.00 -0.04 -0.02 -0.04 6.85 6.75 2ga1B1 VAL 26 H 0.12 0.51 0.01 -0.55 8.24 8.33 2ga1B1 VAL 26 HA -0.05 0.05 0.46 -0.75 4.13 3.84 2ga1B1 VAL 26 HB 0.02 -0.07 0.03 -0.04 2.12 2.06 2ga1B1 VAL 26 HG13 0.11 0.01 0.03 -0.04 0.97 1.08 2ga1B1 VAL 26 HG23 0.04 0.04 0.04 -0.04 0.95 1.03 2ga1B1 GLN 27 H -0.00 0.65 -0.18 -0.55 8.47 8.40 2ga1B1 GLN 27 HA -0.02 -0.06 0.29 -0.75 4.36 3.82 2ga1B1 GLN 27 HB2 -0.00 0.18 0.15 -0.04 2.15 2.43 2ga1B1 GLN 27 HB3 -0.01 -0.09 0.12 -0.04 2.02 2.00 2ga1B1 GLN 27 HG2 -0.00 -0.08 0.02 -0.04 2.40 2.30 2ga1B1 GLN 27 HG3 0.00 0.06 0.03 -0.04 2.39 2.45 2ga1B1 GLN 27 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 2ga1B1 GLN 27 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 2ga1B1 LEU 29 HA -0.15 -0.07 0.31 -0.75 4.35 3.68 2ga1B1 LEU 29 HB2 -0.12 0.12 0.09 -0.04 1.64 1.69 2ga1B1 LEU 29 HB3 -0.09 -0.10 -0.02 -0.04 1.64 1.39 2ga1B1 LEU 29 HG -0.59 0.16 0.05 -0.04 1.64 1.22 2ga1B1 LEU 29 HD13 0.03 -0.04 -0.03 -0.04 0.93 0.85 2ga1B1 LEU 29 HD23 -0.16 -0.02 0.04 -0.04 0.89 0.70 2ga1B1 GLN 30 H -0.07 0.47 -1.28 -0.55 8.47 7.05 2ga1B1 GLN 30 HA -0.04 0.00 0.44 -0.75 4.36 4.01 2ga1B1 GLN 30 HB2 -0.03 0.31 0.15 -0.04 2.15 2.54 2ga1B1 GLN 30 HB3 -0.02 0.00 0.06 -0.04 2.02 2.02 2ga1B1 GLN 30 HG2 -0.02 0.00 0.00 -0.04 2.40 2.34 2ga1B1 GLN 30 HG3 -0.03 0.00 -0.04 -0.04 2.39 2.29 2ga1B1 GLN 30 HE21 -0.01 -0.06 -0.02 -0.04 6.97 6.84 2ga1B1 GLN 30 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 2ga1B1 ASN 31 H -0.05 0.25 -0.07 -0.55 8.53 8.11 2ga1B1 ASN 31 HA -0.01 0.08 0.73 -0.75 4.76 4.81 2ga1B1 ASN 31 HB2 -0.01 0.02 0.11 -0.04 2.88 2.95 2ga1B1 ASN 31 HB3 -0.03 0.07 0.14 -0.04 2.79 2.93 2ga1B1 ASN 31 HD21 0.05 -0.08 0.00 -0.04 7.03 6.97 2ga1B1 ASN 31 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 2ga1B1 PRO 32 HA -0.05 0.14 0.38 -0.51 4.44 4.40 2ga1B1 PRO 32 HB2 -0.06 -0.03 0.02 -0.04 2.28 2.17 2ga1B1 PRO 32 HB3 -0.06 -0.06 0.09 -0.04 2.02 1.95 2ga1B1 PRO 32 HG2 -0.03 -0.01 0.06 -0.04 2.03 2.00 2ga1B1 PRO 32 HG3 -0.03 0.08 0.07 -0.04 2.03 2.11 2ga1B1 PRO 32 HD2 0.00 0.01 0.22 -0.04 3.68 3.87 2ga1B1 PRO 32 HD3 -0.01 0.30 0.39 -0.04 3.65 4.28 2ga1B1 ILE 33 H -0.03 0.09 -0.33 -0.55 8.25 7.44 2ga1B1 ILE 33 HA -0.11 0.23 0.87 -0.75 4.18 4.41 2ga1B1 ILE 33 HB -0.03 -0.00 0.01 -0.04 1.89 1.82 2ga1B1 ILE 33 HG12 -0.01 -0.07 -0.14 -0.04 1.49 1.24 2ga1B1 ILE 33 HG13 0.02 0.03 -0.14 -0.04 1.21 1.08 2ga1B1 ILE 33 HG23 -0.35 -0.00 -0.16 -0.04 0.93 0.37 2ga1B1 ILE 33 HD13 -0.12 0.00 -0.28 -0.04 0.88 0.44 2ga1B1 GLN 34 H -0.12 0.78 0.35 -0.55 8.47 8.94 2ga1B1 GLN 34 HA -0.05 0.18 0.87 -0.75 4.36 4.59 2ga1B1 GLN 34 HB2 -0.06 0.08 -0.17 -0.04 2.15 1.96 2ga1B1 GLN 34 HB3 -0.07 -0.03 -0.11 -0.04 2.02 1.77 2ga1B1 GLN 34 HG2 -0.04 -0.03 -0.34 -0.04 2.40 1.95 2ga1B1 GLN 34 HG3 -0.04 0.06 -0.06 -0.04 2.39 2.32 2ga1B1 GLN 34 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 2ga1B1 GLN 34 HE22 -0.02 0.05 -0.07 -0.04 7.69 7.61 2ga1B1 ILE 35 H -0.03 0.28 0.11 -0.55 8.25 8.06 2ga1B1 ILE 35 HA -0.04 0.22 0.65 -0.75 4.18 4.26 2ga1B1 ILE 35 HB 0.01 -0.01 0.09 -0.04 1.89 1.94 2ga1B1 ILE 35 HG12 -0.05 -0.02 -0.07 -0.04 1.49 1.31 2ga1B1 ILE 35 HG13 -0.08 -0.10 -0.51 -0.04 1.21 0.48 2ga1B1 ILE 35 HG23 0.02 0.06 -0.15 -0.04 0.93 0.83 2ga1B1 ILE 35 HD13 0.10 0.00 -0.06 -0.04 0.88 0.88 2ga1B1 THR 36 H -0.01 0.30 -0.13 -0.55 8.28 7.90 2ga1B1 THR 36 HA 0.00 0.21 0.85 -0.75 4.39 4.70 2ga1B1 THR 36 HB -0.01 -0.06 0.01 -0.04 4.32 4.23 2ga1B1 THR 36 HG23 0.00 0.05 -0.11 -0.04 1.22 1.12 2ga1B1 PRO 37 HA 0.01 -0.01 0.46 -0.51 4.44 4.40 2ga1B1 PRO 37 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 2ga1B1 PRO 37 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 2ga1B1 PRO 37 HG2 0.01 0.05 0.07 -0.04 2.03 2.11 2ga1B1 PRO 37 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 2ga1B1 PRO 37 HD2 0.01 0.11 0.18 -0.04 3.68 3.94 2ga1B1 PRO 37 HD3 0.01 0.21 0.10 -0.04 3.65 3.93 2ga1B1 GLY 38 H 0.01 0.11 0.06 -0.55 8.43 8.07 2ga1B1 GLY 38 HA2 0.01 -0.03 0.30 -0.51 4.01 3.78 2ga1B1 GLY 38 HA3 0.01 0.12 0.43 -0.51 4.01 4.06 2ga1B1 VAL 39 H 0.01 0.59 -0.32 -0.55 8.24 7.97 2ga1B1 VAL 39 HA 0.01 0.14 0.70 -0.75 4.13 4.23 2ga1B1 VAL 39 HB -0.00 0.05 0.04 -0.04 2.12 2.16 2ga1B1 VAL 39 HG13 -0.01 0.00 -0.07 -0.04 0.97 0.86 2ga1B1 VAL 39 HG23 0.00 0.04 -0.18 -0.04 0.95 0.77 2ga1B1 CYS 40 H 0.02 0.20 0.06 -0.55 8.50 8.23 2ga1B1 CYS 40 HA 0.05 0.06 0.29 -0.75 4.58 4.23 2ga1B1 CYS 40 HB2 0.02 0.21 -0.01 -0.04 2.97 3.15 2ga1B1 CYS 40 HB3 0.06 -0.02 0.14 -0.04 2.97 3.11 2ga1B1 GLY 41 H 0.04 0.08 -0.35 -0.55 8.43 7.65 2ga1B1 GLY 41 HA2 0.03 0.01 0.23 -0.51 4.01 3.77 2ga1B1 GLY 41 HA3 0.05 0.11 0.43 -0.51 4.01 4.09 2ga1B1 GLY 42 H 0.03 0.43 -0.37 -0.55 8.43 7.97 2ga1B1 GLY 42 HA2 0.02 0.18 0.05 -0.51 4.01 3.74 2ga1B1 GLY 42 HA3 0.02 0.00 0.48 -0.51 4.01 4.00 2ga1B1 GLN 43 H 0.06 0.30 -0.47 -0.55 8.47 7.81 2ga1B1 GLN 43 HA 0.06 0.00 0.39 -0.75 4.36 4.06 2ga1B1 GLN 43 HB2 0.16 0.07 0.08 -0.04 2.15 2.41 2ga1B1 GLN 43 HB3 0.22 -0.11 0.06 -0.04 2.02 2.15 2ga1B1 GLN 43 HG2 0.08 -0.06 0.02 -0.04 2.40 2.40 2ga1B1 GLN 43 HG3 0.08 0.04 -0.02 -0.04 2.39 2.45 2ga1B1 GLN 43 HE21 0.09 -0.01 -0.01 -0.04 6.97 7.00 2ga1B1 GLN 43 HE22 -0.05 -0.01 0.02 -0.04 7.69 7.61 2ga1B1 ALA 44 H 0.01 0.04 0.17 -0.55 8.40 8.07 2ga1B1 ALA 44 HA -0.14 0.30 0.59 -0.75 4.34 4.33 2ga1B1 ALA 44 HB3 -0.52 -0.02 0.07 -0.04 1.41 0.89 2ga1B1 ARG 45 H -0.15 0.64 0.42 -0.55 8.46 8.81 2ga1B1 ARG 45 HA -0.15 -0.05 0.89 -0.75 4.34 4.27 2ga1B1 ARG 45 HB2 -0.12 -0.02 -0.24 -0.04 1.90 1.48 2ga1B1 ARG 45 HB3 -0.08 0.02 -0.38 -0.04 1.80 1.32 2ga1B1 ARG 45 HG2 -0.07 0.17 -0.03 -0.04 1.67 1.70 2ga1B1 ARG 45 HG3 -0.08 0.04 -0.30 -0.04 1.67 1.29 2ga1B1 ARG 45 HD2 -0.05 0.17 -0.08 -0.04 3.22 3.22 2ga1B1 ARG 45 HD3 -0.03 0.04 -0.22 -0.04 3.22 2.97 2ga1B1 ILE 46 H -0.17 0.47 0.20 -0.55 8.25 8.20 2ga1B1 ILE 46 HA -0.13 0.18 0.74 -0.75 4.18 4.21 2ga1B1 ILE 46 HB -0.17 -0.09 0.10 -0.04 1.89 1.69 2ga1B1 ILE 46 HG12 -0.22 0.10 0.03 -0.04 1.49 1.36 2ga1B1 ILE 46 HG13 -0.22 -0.05 -0.03 -0.04 1.21 0.87 2ga1B1 ILE 46 HG23 -0.12 0.03 -0.01 -0.04 0.93 0.79 2ga1B1 ILE 46 HD13 -0.19 -0.02 -0.08 -0.04 0.88 0.55 2ga1B1 ARG 47 H -0.09 0.68 0.31 -0.55 8.46 8.81 2ga1B1 ARG 47 HA -0.07 -0.07 0.23 -0.75 4.34 3.68 2ga1B1 ARG 47 HB2 -0.07 0.13 -0.07 -0.04 1.90 1.85 2ga1B1 ARG 47 HB3 -0.06 -0.04 0.12 -0.04 1.80 1.78 2ga1B1 ARG 47 HG2 -0.05 -0.05 -0.24 -0.04 1.67 1.29 2ga1B1 ARG 47 HG3 -0.05 -0.10 -0.03 -0.04 1.67 1.44 2ga1B1 ARG 47 HD2 -0.06 0.06 -0.01 -0.04 3.22 3.17 2ga1B1 ARG 47 HD3 -0.07 -0.06 -0.00 -0.04 3.22 3.05 2ga1B1 ASN 48 H -0.05 0.12 0.14 -0.55 8.53 8.19 2ga1B1 ASN 48 HA -0.03 -0.01 0.29 -0.75 4.76 4.26 2ga1B1 ASN 48 HB2 -0.03 0.19 -0.11 -0.04 2.88 2.88 2ga1B1 ASN 48 HB3 -0.02 -0.04 0.18 -0.04 2.79 2.87 2ga1B1 ASN 48 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.95 2ga1B1 ASN 48 HD22 -0.02 0.01 -0.07 -0.04 7.74 7.62 2ga1B1 THR 49 H -0.07 0.38 -0.18 -0.55 8.28 7.86 2ga1B1 THR 49 HA -0.05 0.20 0.90 -0.75 4.39 4.68 2ga1B1 THR 49 HB -0.12 -0.11 0.08 -0.04 4.32 4.13 2ga1B1 THR 49 HG23 -0.09 0.08 -0.30 -0.04 1.22 0.87 2ga1B1 ARG 50 H -0.07 0.18 0.07 -0.55 8.46 8.09 2ga1B1 ARG 50 HA -0.06 0.21 0.77 -0.75 4.34 4.51 2ga1B1 ARG 50 HB2 -0.03 0.01 0.12 -0.04 1.90 1.96 2ga1B1 ARG 50 HB3 -0.03 -0.00 0.21 -0.04 1.80 1.94 2ga1B1 ILE 51 H -0.15 0.14 -0.40 -0.55 8.25 7.29 2ga1B1 ILE 51 HA -0.24 0.23 0.77 -0.75 4.18 4.18 2ga1B1 ILE 51 HB -0.31 -0.06 0.14 -0.04 1.89 1.62 2ga1B1 ILE 51 HG12 -0.67 0.08 -0.08 -0.04 1.49 0.78 2ga1B1 ILE 51 HG13 -0.24 -0.16 -0.16 -0.04 1.21 0.60 2ga1B1 ILE 51 HG23 -0.54 0.02 -0.12 -0.04 0.93 0.25 2ga1B1 ILE 51 HD13 -0.45 0.02 -0.04 -0.04 0.88 0.37 2ga1B1 PRO 52 HA -0.15 0.26 0.63 -0.51 4.44 4.67 2ga1B1 PRO 52 HB2 -0.92 -0.25 0.01 -0.04 2.28 1.08 2ga1B1 PRO 52 HB3 -0.00 0.16 0.07 -0.04 2.02 2.21 2ga1B1 PRO 52 HG2 -0.32 0.05 0.06 -0.04 2.03 1.79 2ga1B1 PRO 52 HG3 -0.06 0.10 0.01 -0.04 2.03 2.04 2ga1B1 PRO 52 HD2 -0.41 -0.00 0.22 -0.04 3.68 3.45 2ga1B1 PRO 52 HD3 -0.19 0.53 0.19 -0.04 3.65 4.14 2ga1B1 VAL 53 H -0.11 0.76 0.29 -0.55 8.24 8.62 2ga1B1 VAL 53 HA -0.12 0.05 0.35 -0.75 4.13 3.66 2ga1B1 VAL 53 HB -0.01 0.03 0.05 -0.04 2.12 2.15 2ga1B1 VAL 53 HG13 0.18 -0.01 -0.12 -0.04 0.97 0.97 2ga1B1 VAL 53 HG23 -0.22 0.01 -0.16 -0.04 0.95 0.54 2ga1B1 TRP 54 H 0.17 0.19 -0.20 -0.55 7.97 7.58 2ga1B1 TRP 54 HA -0.07 0.07 0.28 -0.75 4.62 4.14 2ga1B1 TRP 54 HB2 -0.05 0.10 0.06 -0.04 3.23 3.29 2ga1B1 TRP 54 HB3 -0.02 0.00 0.10 -0.04 3.23 3.27 2ga1B1 TRP 54 HD1 -0.03 -0.01 0.01 -0.04 7.22 7.16 2ga1B1 TRP 54 HE1 -0.03 0.05 -0.01 -0.04 10.20 10.17 2ga1B1 TRP 54 HE3 -0.08 -0.09 -0.33 -0.04 7.59 7.04 2ga1B1 TRP 54 HZ2 -0.03 -0.01 -0.04 -0.04 7.44 7.33 2ga1B1 TRP 54 HZ3 -0.10 0.04 -0.06 -0.04 7.13 6.97 2ga1B1 TRP 54 HH2 -0.05 0.03 -0.04 -0.04 7.19 7.08 2ga1B1 THR 55 H -0.84 0.28 -0.43 -0.55 8.28 6.75 2ga1B1 THR 55 HA -0.79 0.00 0.52 -0.75 4.39 3.36 2ga1B1 THR 55 HB -0.47 0.00 0.03 -0.04 4.32 3.83 2ga1B1 THR 55 HG23 -1.70 0.03 0.02 -0.04 1.22 -0.48 2ga1B1 LEU 56 H -0.15 0.41 -0.16 -0.55 8.37 7.92 2ga1B1 LEU 56 HA 0.22 0.06 0.43 -0.75 4.35 4.30 2ga1B1 LEU 56 HB2 0.01 0.16 0.12 -0.04 1.64 1.88 2ga1B1 LEU 56 HB3 0.06 -0.03 -0.04 -0.04 1.64 1.60 2ga1B1 LEU 56 HG -0.16 0.04 -0.05 -0.04 1.64 1.43 2ga1B1 LEU 56 HD13 -0.28 -0.02 -0.08 -0.04 0.93 0.52 2ga1B1 LEU 56 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 2ga1B1 VAL 57 H 0.12 0.38 -0.20 -0.55 8.24 8.00 2ga1B1 VAL 57 HA 0.14 0.03 0.42 -0.75 4.13 3.97 2ga1B1 VAL 57 HB -0.08 0.07 0.11 -0.04 2.12 2.18 2ga1B1 VAL 57 HG13 -0.60 0.00 -0.10 -0.04 0.97 0.24 2ga1B1 VAL 57 HG23 0.03 0.03 -0.05 -0.04 0.95 0.92 2ga1B1 ALA 58 H 0.05 0.51 -0.19 -0.55 8.40 8.22 2ga1B1 ALA 58 HA 0.04 0.02 0.33 -0.75 4.34 3.97 2ga1B1 ALA 58 HB3 0.04 0.02 0.12 -0.04 1.41 1.56 2ga1B1 TYR 59 H -0.03 0.64 -0.11 -0.55 8.29 8.24 2ga1B1 TYR 59 HA 0.04 0.03 0.40 -0.75 4.56 4.28 2ga1B1 TYR 59 HB2 0.09 0.07 0.13 -0.04 3.06 3.30 2ga1B1 TYR 59 HB3 0.06 -0.06 -0.03 -0.04 2.98 2.91 2ga1B1 TYR 59 HD2 0.04 -0.02 -0.06 -0.04 7.15 7.07 2ga1B1 TYR 59 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.78 2ga1B1 ARG 60 H 0.20 0.51 -0.21 -0.55 8.46 8.40 2ga1B1 ARG 60 HA 0.09 0.20 0.48 -0.75 4.34 4.35 2ga1B1 ARG 60 HB2 0.07 -0.02 0.12 -0.04 1.90 2.03 2ga1B1 ARG 60 HB3 -0.08 0.10 0.16 -0.04 1.80 1.94 2ga1B1 ARG 60 HG2 -0.13 0.00 -0.20 -0.04 1.67 1.31 2ga1B1 ARG 60 HG3 -0.06 0.04 0.03 -0.04 1.67 1.64 2ga1B1 ARG 60 HD2 -0.38 -0.05 -0.03 -0.04 3.22 2.72 2ga1B1 ARG 60 HD3 -0.61 -0.05 -0.02 -0.04 3.22 2.50 2ga1B1 GLN 61 H 0.03 0.63 -0.08 -0.55 8.47 8.51 2ga1B1 GLN 61 HA 0.01 -0.01 0.37 -0.75 4.36 3.96 2ga1B1 GLN 61 HB2 0.03 0.09 0.14 -0.04 2.15 2.36 2ga1B1 GLN 61 HB3 0.02 -0.05 0.05 -0.04 2.02 2.00 2ga1B1 GLN 61 HG2 0.02 -0.05 0.02 -0.04 2.40 2.34 2ga1B1 GLN 61 HG3 -0.01 0.12 0.04 -0.04 2.39 2.51 2ga1B1 GLN 61 HE21 0.19 -0.03 -0.05 -0.04 6.97 7.05 2ga1B1 GLN 61 HE22 0.15 -0.02 -0.04 -0.04 7.69 7.74 2ga1B1 GLN 62 H 0.07 0.46 -0.27 -0.55 8.47 8.18 2ga1B1 GLN 62 HA 0.04 0.06 0.59 -0.75 4.36 4.30 2ga1B1 GLN 62 HB2 0.13 0.04 0.09 -0.04 2.15 2.37 2ga1B1 GLN 62 HB3 0.08 -0.08 0.15 -0.04 2.02 2.14 2ga1B1 GLN 62 HG2 0.05 -0.05 0.01 -0.04 2.40 2.37 2ga1B1 GLN 62 HG3 0.04 0.07 -0.00 -0.04 2.39 2.46 2ga1B1 GLN 62 HE21 -0.05 -0.05 -0.07 -0.04 6.97 6.77 2ga1B1 GLN 62 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 2ga1B1 GLY 63 H 0.05 0.50 -0.48 -0.55 8.43 7.95 2ga1B1 GLY 63 HA2 0.03 -0.00 0.20 -0.51 4.01 3.72 2ga1B1 GLY 63 HA3 0.03 0.08 0.51 -0.51 4.01 4.12 2ga1B1 ALA 64 H 0.09 0.53 0.04 -0.55 8.40 8.52 2ga1B1 ALA 64 HA 0.03 0.07 0.60 -0.75 4.34 4.28 2ga1B1 ALA 64 HB3 0.07 -0.03 -0.11 -0.04 1.41 1.29 2ga1B1 PRO 65 HA 0.05 0.17 0.59 -0.51 4.44 4.75 2ga1B1 PRO 65 HB2 0.04 -0.14 0.10 -0.04 2.28 2.24 2ga1B1 PRO 65 HB3 0.03 0.14 0.13 -0.04 2.02 2.28 2ga1B1 PRO 65 HG2 0.02 -0.29 0.06 -0.04 2.03 1.78 2ga1B1 PRO 65 HG3 0.02 0.11 0.09 -0.04 2.03 2.21 2ga1B1 PRO 65 HD2 0.01 0.04 0.27 -0.04 3.68 3.96 2ga1B1 PRO 65 HD3 0.02 0.39 0.29 -0.04 3.65 4.31 2ga1B1 ASP 66 H 0.10 0.19 0.15 -0.55 8.40 8.29 2ga1B1 ASP 66 HA 0.19 0.11 0.35 -0.75 4.63 4.52 2ga1B1 ASP 66 HB2 0.11 -0.01 0.09 -0.04 2.71 2.86 2ga1B1 ASP 66 HB3 0.14 0.01 -0.01 -0.04 2.70 2.80 2ga1B1 LYS 67 H 0.05 0.10 -0.17 -0.55 8.42 7.85 2ga1B1 LYS 67 HA 0.03 0.08 0.42 -0.75 4.32 4.09 2ga1B1 LYS 67 HB2 0.01 0.06 0.01 -0.04 1.87 1.92 2ga1B1 LYS 67 HB3 0.02 0.00 0.07 -0.04 1.79 1.85 2ga1B1 LYS 67 HG2 0.02 -0.10 0.00 -0.04 1.46 1.35 2ga1B1 LYS 67 HG3 0.01 0.07 -0.12 -0.04 1.46 1.37 2ga1B1 LYS 67 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 2ga1B1 LYS 67 HD3 0.01 -0.01 0.00 -0.04 1.68 1.65 2ga1B1 LYS 67 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2ga1B1 LYS 67 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 2ga1B1 GLU 68 H 0.02 0.15 -0.33 -0.55 8.60 7.89 2ga1B1 GLU 68 HA -0.03 0.06 0.40 -0.75 4.29 3.97 2ga1B1 GLU 68 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.10 2ga1B1 GLU 68 HB3 -0.01 0.12 0.01 -0.04 1.99 2.07 2ga1B1 GLU 68 HG2 -0.09 -0.02 -0.07 -0.04 2.34 2.11 2ga1B1 GLU 68 HG3 -0.05 -0.01 0.01 -0.04 2.34 2.25 2ga1B1 LEU 69 H 0.05 0.40 -0.17 -0.55 8.37 8.11 2ga1B1 LEU 69 HA 0.00 0.03 0.36 -0.75 4.35 3.99 2ga1B1 LEU 69 HB2 0.13 0.05 0.12 -0.04 1.64 1.89 2ga1B1 LEU 69 HB3 0.14 -0.04 -0.02 -0.04 1.64 1.68 2ga1B1 LEU 69 HG 0.15 0.13 -0.16 -0.04 1.64 1.72 2ga1B1 LEU 69 HD13 0.38 -0.02 -0.06 -0.04 0.93 1.19 2ga1B1 LEU 69 HD23 0.17 -0.02 -0.06 -0.04 0.89 0.94 2ga1B1 LEU 70 H 0.04 0.56 -0.12 -0.55 8.37 8.30 2ga1B1 LEU 70 HA 0.05 0.07 0.35 -0.75 4.35 4.06 2ga1B1 LEU 70 HB2 0.02 0.05 0.03 -0.04 1.64 1.70 2ga1B1 LEU 70 HB3 0.01 0.05 -0.03 -0.04 1.64 1.63 2ga1B1 LEU 70 HG 0.04 0.09 -0.04 -0.04 1.64 1.69 2ga1B1 LEU 70 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.78 2ga1B1 LEU 70 HD23 -0.00 0.02 -0.29 -0.04 0.89 0.58 2ga1B1 ALA 71 H -0.02 0.30 -0.43 -0.55 8.40 7.70 2ga1B1 ALA 71 HA -0.02 0.05 0.40 -0.75 4.34 4.02 2ga1B1 ALA 71 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 2ga1B1 ASN 72 H -0.12 0.44 -0.18 -0.55 8.53 8.13 2ga1B1 ASN 72 HA -0.21 0.00 0.49 -0.75 4.76 4.29 2ga1B1 ASN 72 HB2 -0.32 0.05 0.11 -0.04 2.88 2.67 2ga1B1 ASN 72 HB3 -0.59 0.10 0.09 -0.04 2.79 2.35 2ga1B1 ASN 72 HD21 -0.30 -0.05 0.02 -0.04 7.03 6.66 2ga1B1 ASN 72 HD22 -0.26 0.01 0.05 -0.04 7.74 7.49 2ga1B1 TYR 73 H -0.02 0.40 -0.32 -0.55 8.29 7.79 2ga1B1 TYR 73 HA -0.05 0.16 0.81 -0.75 4.56 4.73 2ga1B1 TYR 73 HB2 -0.06 0.06 0.17 -0.04 3.06 3.19 2ga1B1 TYR 73 HB3 -0.05 -0.10 0.03 -0.04 2.98 2.81 2ga1B1 TYR 73 HD2 -0.05 0.06 -0.01 -0.04 7.15 7.11 2ga1B1 TYR 73 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.71 2ga1B1 PRO 74 HA 0.01 0.29 0.18 -0.51 4.44 4.41 2ga1B1 PRO 74 HB2 0.00 -0.01 0.02 -0.04 2.28 2.26 2ga1B1 PRO 74 HB3 -0.01 0.09 0.04 -0.04 2.02 2.10 2ga1B1 PRO 74 HG2 0.01 -0.02 0.06 -0.04 2.03 2.05 2ga1B1 PRO 74 HG3 -0.00 0.06 0.06 -0.04 2.03 2.10 2ga1B1 PRO 74 HD2 0.06 0.00 0.18 -0.04 3.68 3.89 2ga1B1 PRO 74 HD3 0.01 0.34 0.16 -0.04 3.65 4.12 2ga1B1 GLY 75 H 0.03 0.07 -0.12 -0.55 8.43 7.86 2ga1B1 GLY 75 HA2 -0.01 0.15 0.69 -0.51 4.01 4.33 2ga1B1 GLY 75 HA3 -0.01 -0.01 0.30 -0.51 4.01 3.78 2ga1B1 LEU 76 H 0.02 0.36 -0.36 -0.55 8.37 7.84 2ga1B1 LEU 76 HA -0.06 -0.02 0.48 -0.75 4.35 4.00 2ga1B1 LEU 76 HB2 0.00 -0.06 0.05 -0.04 1.64 1.59 2ga1B1 LEU 76 HB3 0.02 0.14 0.09 -0.04 1.64 1.85 2ga1B1 LEU 76 HG -0.09 -0.00 -0.09 -0.04 1.64 1.41 2ga1B1 LEU 76 HD13 -0.17 -0.02 -0.03 -0.04 0.93 0.67 2ga1B1 LEU 76 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 2ga1B1 THR 77 H -0.06 0.05 0.21 -0.55 8.28 7.93 2ga1B1 THR 77 HA -0.02 0.35 0.95 -0.75 4.39 4.91 2ga1B1 THR 77 HB -0.03 -0.10 0.19 -0.04 4.32 4.34 2ga1B1 THR 77 HG23 -0.03 0.09 -0.01 -0.04 1.22 1.23 2ga1B1 ALA 78 H -0.02 0.25 0.17 -0.55 8.40 8.25 2ga1B1 ALA 78 HA -0.03 0.10 0.53 -0.75 4.34 4.18 2ga1B1 ALA 78 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 2ga1B1 GLU 79 H -0.04 0.14 -0.07 -0.55 8.60 8.08 2ga1B1 GLU 79 HA -0.04 0.09 0.44 -0.75 4.29 4.03 2ga1B1 GLU 79 HB2 -0.04 0.01 0.09 -0.04 2.09 2.12 2ga1B1 GLU 79 HB3 -0.04 0.10 0.06 -0.04 1.99 2.07 2ga1B1 GLU 79 HG2 -0.02 0.03 0.03 -0.04 2.34 2.35 2ga1B1 GLU 79 HG3 -0.02 -0.09 0.06 -0.04 2.34 2.25 2ga1B1 ASP 80 H -0.09 0.07 -0.33 -0.55 8.40 7.50 2ga1B1 ASP 80 HA -0.11 0.10 0.39 -0.75 4.63 4.26 2ga1B1 ASP 80 HB2 -0.13 0.18 0.17 -0.04 2.71 2.89 2ga1B1 ASP 80 HB3 -0.16 0.03 -0.01 -0.04 2.70 2.52 2ga1B1 LEU 81 H -0.21 0.41 -0.11 -0.55 8.37 7.91 2ga1B1 LEU 81 HA -0.75 0.03 0.49 -0.75 4.35 3.38 2ga1B1 LEU 81 HB2 -0.23 0.08 0.17 -0.04 1.64 1.62 2ga1B1 LEU 81 HB3 -0.71 -0.02 -0.03 -0.04 1.64 0.84 2ga1B1 LEU 81 HG -0.17 0.10 -0.02 -0.04 1.64 1.50 2ga1B1 LEU 81 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.94 2ga1B1 LEU 81 HD23 -0.36 -0.00 -0.06 -0.04 0.89 0.43 2ga1B1 SER 82 H -0.19 0.78 0.01 -0.55 8.46 8.51 2ga1B1 SER 82 HA -0.01 -0.00 0.40 -0.75 4.49 4.13 2ga1B1 SER 82 HB2 0.04 -0.03 0.08 -0.04 3.95 4.01 2ga1B1 SER 82 HB3 -0.03 0.04 0.15 -0.04 3.93 4.04 2ga1B1 ALA 83 H -0.11 0.59 -0.25 -0.55 8.40 8.08 2ga1B1 ALA 83 HA 0.09 0.01 0.49 -0.75 4.34 4.18 2ga1B1 ALA 83 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 2ga1B1 ALA 84 H -0.24 0.65 -0.08 -0.55 8.40 8.18 2ga1B1 ALA 84 HA 0.02 -0.03 0.44 -0.75 4.34 4.02 2ga1B1 ALA 84 HB3 -0.43 0.03 0.10 -0.04 1.41 1.07 2ga1B1 TRP 85 H -0.17 0.69 -0.09 -0.55 7.97 7.85 2ga1B1 TRP 85 HA 0.20 0.00 0.44 -0.75 4.62 4.52 2ga1B1 TRP 85 HB2 0.11 0.13 0.11 -0.04 3.23 3.53 2ga1B1 TRP 85 HB3 0.12 -0.04 0.02 -0.04 3.23 3.30 2ga1B1 TRP 85 HD1 0.06 -0.02 -0.06 -0.04 7.22 7.15 2ga1B1 TRP 85 HE1 0.05 -0.06 -0.08 -0.04 10.20 10.06 2ga1B1 TRP 85 HE3 0.13 -0.02 -0.23 -0.04 7.59 7.42 2ga1B1 TRP 85 HZ2 0.05 -0.04 -0.05 -0.04 7.44 7.35 2ga1B1 TRP 85 HZ3 0.02 -0.06 -0.35 -0.04 7.13 6.70 2ga1B1 TRP 85 HH2 0.05 0.11 -0.14 -0.04 7.19 7.16 2ga1B1 HIS 86 H 0.34 0.54 -0.16 -0.55 8.41 8.58 2ga1B1 HIS 86 HA 0.14 0.02 0.49 -0.75 4.63 4.52 2ga1B1 HIS 86 HB2 0.10 0.02 0.12 -0.04 3.26 3.46 2ga1B1 HIS 86 HB3 0.11 0.13 0.18 -0.04 3.20 3.57 2ga1B1 HIS 86 HD2 0.07 0.01 -0.05 -0.04 6.97 6.95 2ga1B1 HIS 86 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.71 2ga1B1 TYR 87 H 0.28 0.59 -0.11 -0.55 8.29 8.50 2ga1B1 TYR 87 HA -0.07 0.02 0.35 -0.75 4.56 4.11 2ga1B1 TYR 87 HB2 0.04 0.05 0.09 -0.04 3.06 3.20 2ga1B1 TYR 87 HB3 0.09 0.08 0.12 -0.04 2.98 3.22 2ga1B1 TYR 87 HD2 0.06 0.03 -0.17 -0.04 7.15 7.03 2ga1B1 TYR 87 HE2 0.05 -0.00 -0.04 -0.04 6.85 6.81 2ga1B1 TYR 88 H 0.42 0.61 -0.19 -0.55 8.29 8.58 2ga1B1 TYR 88 HA 0.11 -0.02 0.37 -0.75 4.56 4.26 2ga1B1 TYR 88 HB2 0.28 -0.00 0.06 -0.04 3.06 3.36 2ga1B1 TYR 88 HB3 0.22 0.17 0.12 -0.04 2.98 3.46 2ga1B1 TYR 88 HD2 0.09 -0.01 -0.02 -0.04 7.15 7.17 2ga1B1 TYR 88 HE2 0.02 0.03 0.00 -0.04 6.85 6.86 2ga1B1 GLU 89 H 0.09 0.47 -0.20 -0.55 8.60 8.42 2ga1B1 GLU 89 HA -0.22 -0.01 0.39 -0.75 4.29 3.70 2ga1B1 GLU 89 HB2 0.01 0.12 0.20 -0.04 2.09 2.37 2ga1B1 GLU 89 HB3 -0.04 -0.04 -0.03 -0.04 1.99 1.84 2ga1B1 GLN 90 H -0.22 0.45 -0.25 -0.55 8.47 7.90 2ga1B1 GLN 90 HA -0.15 0.06 0.68 -0.75 4.36 4.20 2ga1B1 GLN 90 HB2 -0.38 0.07 0.09 -0.04 2.15 1.89 2ga1B1 GLN 90 HB3 -0.22 -0.07 0.10 -0.04 2.02 1.78 2ga1B1 GLN 90 HG2 -0.60 0.18 0.04 -0.04 2.40 1.97 2ga1B1 GLN 90 HG3 -0.39 -0.06 -0.00 -0.04 2.39 1.90 2ga1B1 GLN 90 HE21 -0.03 -0.03 -0.07 -0.04 6.97 6.81 2ga1B1 GLN 90 HE22 -0.10 -0.02 -0.20 -0.04 7.69 7.32 2ga1B1 ASN 91 H -0.18 0.33 -0.36 -0.55 8.53 7.76 2ga1B1 ASN 91 HA -0.12 0.12 0.87 -0.75 4.76 4.87 2ga1B1 ASN 91 HB2 -0.39 0.06 0.13 -0.04 2.88 2.64 2ga1B1 ASN 91 HB3 -0.11 -0.17 0.18 -0.04 2.79 2.64 2ga1B1 ASN 91 HD21 -0.75 -0.04 -0.08 -0.04 7.03 6.12 2ga1B1 ASN 91 HD22 -1.43 0.40 0.05 -0.04 7.74 6.72 2ga1B1 PRO 92 HA 0.15 0.06 0.31 -0.51 4.44 4.45 2ga1B1 PRO 92 HB2 -0.07 -0.03 -0.03 -0.04 2.28 2.11 2ga1B1 PRO 92 HB3 -0.29 0.10 0.08 -0.04 2.02 1.87 2ga1B1 PRO 92 HG2 -0.06 -0.10 0.08 -0.04 2.03 1.91 2ga1B1 PRO 92 HG3 -0.11 0.12 0.06 -0.04 2.03 2.05 2ga1B1 PRO 92 HD2 -0.07 0.08 -0.07 -0.04 3.68 3.58 2ga1B1 PRO 92 HD3 -0.12 0.33 -0.36 -0.04 3.65 3.46 2ga1B1 GLU 93 H -0.00 0.19 -0.07 -0.55 8.60 8.18 2ga1B1 GLU 93 HA 0.03 0.09 0.45 -0.75 4.29 4.11 2ga1B1 GLU 93 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.11 2ga1B1 GLU 93 HB3 0.00 0.03 -0.01 -0.04 1.99 1.97 2ga1B1 GLN 94 H 0.03 0.13 -0.17 -0.55 8.47 7.92 2ga1B1 GLN 94 HA 0.02 0.06 0.41 -0.75 4.36 4.09 2ga1B1 GLN 94 HB2 0.04 0.00 0.10 -0.04 2.15 2.25 2ga1B1 GLN 94 HB3 0.07 0.12 0.14 -0.04 2.02 2.31 2ga1B1 GLN 94 HG2 0.12 -0.02 -0.23 -0.04 2.40 2.23 2ga1B1 GLN 94 HG3 0.06 0.00 0.02 -0.04 2.39 2.43 2ga1B1 GLN 94 HE21 0.13 0.02 0.01 -0.04 6.97 7.10 2ga1B1 GLN 94 HE22 0.07 -0.01 0.02 -0.04 7.69 7.72 2ga1B1 ILE 95 H 0.16 0.50 -0.10 -0.55 8.25 8.26 2ga1B1 ILE 95 HA 0.12 -0.03 0.37 -0.75 4.18 3.88 2ga1B1 ILE 95 HB 0.36 0.13 0.12 -0.04 1.89 2.46 2ga1B1 ILE 95 HG12 0.31 0.20 0.05 -0.04 1.49 2.01 2ga1B1 ILE 95 HG13 0.38 -0.02 -0.06 -0.04 1.21 1.46 2ga1B1 ILE 95 HG23 -0.16 -0.03 -0.12 -0.04 0.93 0.58 2ga1B1 ILE 95 HD13 0.32 -0.04 -0.07 -0.04 0.88 1.05 2ga1B1 ASP 96 H 0.16 0.65 -0.06 -0.55 8.40 8.60 2ga1B1 ASP 96 HA 0.05 0.00 0.45 -0.75 4.63 4.38 2ga1B1 ASP 96 HB2 0.07 0.09 0.17 -0.04 2.71 3.00 2ga1B1 ASP 96 HB3 0.05 -0.04 0.02 -0.04 2.70 2.68 2ga1B1 ARG 97 H -0.00 0.52 -0.27 -0.55 8.46 8.15 2ga1B1 ARG 97 HA -0.06 0.02 0.54 -0.75 4.34 4.08 2ga1B1 ARG 97 HB2 -0.03 0.04 0.11 -0.04 1.90 1.98 2ga1B1 ARG 97 HB3 -0.05 0.15 0.18 -0.04 1.80 2.04 2ga1B1 ARG 97 HG2 -0.10 -0.02 -0.22 -0.04 1.67 1.30 2ga1B1 ARG 97 HG3 -0.06 -0.03 0.00 -0.04 1.67 1.55 2ga1B1 ARG 97 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.08 2ga1B1 ARG 97 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 2ga1B1 GLU 98 H -0.15 0.48 -0.00 -0.55 8.60 8.38 2ga1B1 GLU 98 HA -0.49 -0.01 0.43 -0.75 4.29 3.46 2ga1B1 GLU 98 HB2 -0.31 0.06 0.22 -0.04 2.09 2.02 2ga1B1 GLU 98 HB3 -1.44 -0.06 0.05 -0.04 1.99 0.49 2ga1B1 GLU 98 HG2 -0.27 -0.01 0.06 -0.04 2.34 2.07 2ga1B1 GLU 98 HG3 -0.14 0.15 0.11 -0.04 2.34 2.43 2ga1B1 ILE 99 H -0.20 0.52 -0.15 -0.55 8.25 7.86 2ga1B1 ILE 99 HA -0.26 -0.01 0.31 -0.75 4.18 3.47 2ga1B1 ILE 99 HB -0.02 0.08 0.13 -0.04 1.89 2.03 2ga1B1 ILE 99 HG12 0.39 -0.01 0.02 -0.04 1.49 1.85 2ga1B1 ILE 99 HG13 0.10 0.11 0.08 -0.04 1.21 1.46 2ga1B1 ILE 99 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.84 2ga1B1 ILE 99 HD13 -0.00 -0.04 -0.09 -0.04 0.88 0.71 2ga1B1 ALA 100 H -0.12 0.44 -0.15 -0.55 8.40 8.02 2ga1B1 ALA 100 HA -0.06 -0.02 0.48 -0.75 4.34 3.98 2ga1B1 ALA 100 HB3 -0.06 -0.03 0.12 -0.04 1.41 1.40 2ga1B1 GLN 101 H -0.22 0.57 -0.21 -0.55 8.47 8.07 2ga1B1 GLN 101 HA -0.10 0.06 0.39 -0.75 4.36 3.96