============================================================================= 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 25 0.840 37.809 39.074 30.470 -99.200 -91.000 TRP 53 1.040 41.820 55.888 12.667 -99.200 -91.000 TRP6 53 1.020 42.969 57.459 11.349 -99.200 -91.000 TYR 58 0.840 49.724 54.346 6.292 -99.200 -91.000 TYR 72 0.840 53.463 51.134 10.150 -99.200 -91.000 TRP 84 1.040 43.669 43.418 5.614 -99.200 -91.000 TRP6 84 1.020 44.368 45.602 6.209 -99.200 -91.000 HIS 85 0.900 35.957 39.355 10.702 -99.200 -91.000 TYR 86 0.840 36.538 46.569 14.329 -99.200 -91.000 TYR 87 0.840 36.913 49.235 5.818 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ga1A1 ASN 2 HA 0.00 -0.05 0.37 -0.75 4.76 4.33 2ga1A1 ASN 2 HB2 0.00 0.09 0.14 -0.04 2.88 3.07 2ga1A1 ASN 2 HB3 0.00 -0.02 0.14 -0.04 2.79 2.88 2ga1A1 ASN 2 HD21 0.00 0.05 0.02 -0.04 7.03 7.06 2ga1A1 ASN 2 HD22 0.00 0.08 0.04 -0.04 7.74 7.82 2ga1A1 LYS 3 H 0.00 0.18 0.20 -0.55 8.42 8.24 2ga1A1 LYS 3 HA 0.00 0.15 0.45 -0.75 4.32 4.17 2ga1A1 LYS 3 HB2 0.00 -0.01 0.11 -0.04 1.87 1.93 2ga1A1 LYS 3 HB3 0.01 0.04 0.08 -0.04 1.79 1.87 2ga1A1 LYS 3 HG2 0.00 -0.00 0.11 -0.04 1.46 1.53 2ga1A1 LYS 3 HG3 0.00 0.04 0.05 -0.04 1.46 1.51 2ga1A1 LYS 3 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 2ga1A1 LYS 3 HD3 0.00 0.03 -0.03 -0.04 1.68 1.65 2ga1A1 LYS 3 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 2ga1A1 LYS 3 HE3 0.00 -0.03 0.01 -0.04 2.99 2.94 2ga1A1 LYS 4 H 0.00 0.08 -0.11 -0.55 8.42 7.84 2ga1A1 LYS 4 HA 0.01 0.14 0.54 -0.75 4.32 4.25 2ga1A1 LYS 4 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 2ga1A1 LYS 4 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 2ga1A1 LYS 4 HG2 0.00 0.01 -0.12 -0.04 1.46 1.31 2ga1A1 LYS 4 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 2ga1A1 LYS 4 HD2 0.00 0.03 -0.02 -0.04 1.69 1.67 2ga1A1 LYS 4 HD3 0.00 0.02 0.00 -0.04 1.68 1.66 2ga1A1 LYS 4 HE2 0.00 -0.04 0.00 -0.04 2.99 2.92 2ga1A1 LYS 4 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 2ga1A1 THR 5 H 0.00 0.12 -0.24 -0.55 8.28 7.61 2ga1A1 THR 5 HA 0.00 0.06 0.43 -0.75 4.39 4.13 2ga1A1 THR 5 HB 0.00 0.02 0.04 -0.04 4.32 4.33 2ga1A1 THR 5 HG23 0.00 -0.01 0.00 -0.04 1.22 1.17 2ga1A1 GLN 6 H 0.00 0.52 -0.16 -0.55 8.47 8.29 2ga1A1 GLN 6 HA 0.00 0.03 0.49 -0.75 4.36 4.13 2ga1A1 GLN 6 HB2 0.00 0.18 0.03 -0.04 2.15 2.31 2ga1A1 GLN 6 HB3 0.00 0.06 0.05 -0.04 2.02 2.10 2ga1A1 GLN 6 HG2 0.00 -0.04 -0.05 -0.04 2.40 2.27 2ga1A1 GLN 6 HG3 0.00 -0.03 0.01 -0.04 2.39 2.33 2ga1A1 GLN 6 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.91 2ga1A1 GLN 6 HE22 -0.00 -0.03 -0.03 -0.04 7.69 7.59 2ga1A1 LEU 7 H 0.01 0.54 -0.22 -0.55 8.37 8.15 2ga1A1 LEU 7 HA 0.01 -0.00 0.47 -0.75 4.35 4.07 2ga1A1 LEU 7 HB2 0.01 0.05 0.16 -0.04 1.64 1.82 2ga1A1 LEU 7 HB3 0.01 0.13 0.23 -0.04 1.64 1.97 2ga1A1 LEU 7 HG 0.01 -0.01 -0.13 -0.04 1.64 1.47 2ga1A1 LEU 7 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 2ga1A1 LEU 7 HD23 0.02 -0.00 0.00 -0.04 0.89 0.87 2ga1A1 LEU 8 H 0.01 0.48 -0.14 -0.55 8.37 8.17 2ga1A1 LEU 8 HA 0.01 0.00 0.41 -0.75 4.35 4.01 2ga1A1 LEU 8 HB2 0.00 0.12 0.16 -0.04 1.64 1.88 2ga1A1 LEU 8 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 2ga1A1 LEU 8 HG 0.00 0.17 0.06 -0.04 1.64 1.84 2ga1A1 LEU 8 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.84 2ga1A1 LEU 8 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 2ga1A1 GLU 9 H 0.00 0.44 -0.29 -0.55 8.60 8.21 2ga1A1 GLU 9 HA 0.00 0.00 0.39 -0.75 4.29 3.93 2ga1A1 GLU 9 HB2 0.00 0.13 0.18 -0.04 2.09 2.36 2ga1A1 GLU 9 HB3 0.00 -0.05 -0.02 -0.04 1.99 1.88 2ga1A1 VAL 10 H 0.00 0.52 -0.10 -0.55 8.24 8.12 2ga1A1 VAL 10 HA -0.00 0.04 0.40 -0.75 4.13 3.82 2ga1A1 VAL 10 HB 0.00 0.04 0.12 -0.04 2.12 2.24 2ga1A1 VAL 10 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 2ga1A1 VAL 10 HG23 -0.00 0.04 0.00 -0.04 0.95 0.95 2ga1A1 ILE 11 H 0.00 0.59 -0.03 -0.55 8.25 8.26 2ga1A1 ILE 11 HA 0.00 0.01 0.45 -0.75 4.18 3.89 2ga1A1 ILE 11 HB 0.01 -0.05 0.04 -0.04 1.89 1.84 2ga1A1 ILE 11 HG12 0.01 0.14 0.17 -0.04 1.49 1.77 2ga1A1 ILE 11 HG13 0.01 0.04 -0.06 -0.04 1.21 1.16 2ga1A1 ILE 11 HG23 0.01 0.02 0.03 -0.04 0.93 0.95 2ga1A1 ILE 11 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.78 2ga1A1 ALA 12 H 0.00 0.51 -0.24 -0.55 8.40 8.13 2ga1A1 ALA 12 HA 0.00 -0.01 0.41 -0.75 4.34 4.00 2ga1A1 ALA 12 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 2ga1A1 ALA 13 H 0.00 0.34 -0.38 -0.55 8.40 7.81 2ga1A1 ALA 13 HA -0.00 0.05 0.60 -0.75 4.34 4.23 2ga1A1 ALA 13 HB3 -0.00 -0.02 0.11 -0.04 1.41 1.46 2ga1A1 LEU 14 H 0.00 0.42 -0.43 -0.55 8.37 7.81 2ga1A1 LEU 14 HA -0.00 0.04 0.41 -0.75 4.35 4.04 2ga1A1 LEU 14 HB2 0.00 0.17 0.17 -0.04 1.64 1.94 2ga1A1 LEU 14 HB3 0.00 -0.06 0.01 -0.04 1.64 1.55 2ga1A1 LEU 14 HG -0.00 -0.08 -0.16 -0.04 1.64 1.36 2ga1A1 LEU 14 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2ga1A1 LEU 14 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 2ga1A1 PRO 15 HA 0.00 0.12 0.61 -0.51 4.44 4.66 2ga1A1 PRO 15 HB2 -0.00 -0.16 0.03 -0.04 2.28 2.11 2ga1A1 PRO 15 HB3 -0.00 0.05 0.14 -0.04 2.02 2.17 2ga1A1 PRO 15 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 2ga1A1 PRO 15 HG3 -0.00 0.10 0.12 -0.04 2.03 2.21 2ga1A1 PRO 15 HD2 -0.00 0.02 0.20 -0.04 3.68 3.85 2ga1A1 PRO 15 HD3 -0.00 0.30 0.28 -0.04 3.65 4.18 2ga1A1 GLU 16 H 0.00 0.19 0.20 -0.55 8.60 8.45 2ga1A1 GLU 16 HA 0.00 0.12 0.40 -0.75 4.29 4.06 2ga1A1 GLU 16 HB2 0.00 0.08 0.18 -0.04 2.09 2.31 2ga1A1 GLU 16 HB3 0.00 -0.05 0.17 -0.04 1.99 2.08 2ga1A1 GLU 16 HG2 0.00 0.01 -0.01 -0.04 2.34 2.31 2ga1A1 GLU 16 HG3 0.00 -0.02 -0.23 -0.04 2.34 2.05 2ga1A1 GLU 17 H 0.00 0.08 -0.38 -0.55 8.60 7.76 2ga1A1 GLU 17 HA 0.00 0.07 0.23 -0.75 4.29 3.84 2ga1A1 GLU 17 HB2 0.00 0.02 -0.02 -0.04 2.09 2.05 2ga1A1 GLU 17 HB3 0.00 0.04 0.05 -0.04 1.99 2.03 2ga1A1 GLU 17 HG2 0.00 0.04 0.02 -0.04 2.34 2.37 2ga1A1 GLU 17 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 2ga1A1 LEU 18 H 0.00 0.65 -0.35 -0.55 8.37 8.12 2ga1A1 LEU 18 HA 0.00 0.15 0.94 -0.75 4.35 4.69 2ga1A1 LEU 18 HB2 -0.00 0.15 0.01 -0.04 1.64 1.76 2ga1A1 LEU 18 HB3 -0.01 -0.04 0.10 -0.04 1.64 1.66 2ga1A1 LEU 18 HG -0.00 -0.09 -0.09 -0.04 1.64 1.42 2ga1A1 LEU 18 HD13 -0.01 0.01 0.01 -0.04 0.93 0.91 2ga1A1 LEU 18 HD23 -0.00 0.03 -0.06 -0.04 0.89 0.81 2ga1A1 VAL 19 H 0.01 0.45 -0.13 -0.55 8.24 8.02 2ga1A1 VAL 19 HA 0.01 0.07 0.36 -0.75 4.13 3.81 2ga1A1 VAL 19 HB 0.01 0.07 0.16 -0.04 2.12 2.32 2ga1A1 VAL 19 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 2ga1A1 VAL 19 HG23 0.01 0.03 -0.02 -0.04 0.95 0.93 2ga1A1 ASP 20 H 0.01 0.22 -0.13 -0.55 8.40 7.95 2ga1A1 ASP 20 HA 0.02 0.06 0.41 -0.75 4.63 4.37 2ga1A1 ASP 20 HB2 0.01 0.03 0.07 -0.04 2.71 2.79 2ga1A1 ASP 20 HB3 0.02 0.03 -0.01 -0.04 2.70 2.69 2ga1A1 GLN 21 H 0.02 0.16 -0.28 -0.55 8.47 7.82 2ga1A1 GLN 21 HA 0.04 0.03 0.39 -0.75 4.36 4.06 2ga1A1 GLN 21 HB2 0.01 -0.01 0.14 -0.04 2.15 2.25 2ga1A1 GLN 21 HB3 0.01 0.12 0.06 -0.04 2.02 2.16 2ga1A1 GLN 21 HG2 0.02 -0.00 0.03 -0.04 2.40 2.41 2ga1A1 GLN 21 HG3 0.02 -0.02 0.06 -0.04 2.39 2.41 2ga1A1 GLN 21 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.90 2ga1A1 GLN 21 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 2ga1A1 ALA 22 H 0.02 0.44 -0.19 -0.55 8.40 8.12 2ga1A1 ALA 22 HA 0.07 0.02 0.51 -0.75 4.34 4.20 2ga1A1 ALA 22 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 2ga1A1 LEU 23 H 0.04 0.57 -0.06 -0.55 8.37 8.37 2ga1A1 LEU 23 HA 0.04 0.01 0.48 -0.75 4.35 4.12 2ga1A1 LEU 23 HB2 0.02 0.08 0.23 -0.04 1.64 1.94 2ga1A1 LEU 23 HB3 0.02 -0.05 -0.01 -0.04 1.64 1.57 2ga1A1 LEU 23 HG 0.02 0.07 0.02 -0.04 1.64 1.71 2ga1A1 LEU 23 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 2ga1A1 LEU 23 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 2ga1A1 ASN 24 H 0.05 0.67 -0.06 -0.55 8.53 8.64 2ga1A1 ASN 24 HA 0.03 -0.02 0.38 -0.75 4.76 4.40 2ga1A1 ASN 24 HB2 0.06 0.10 0.16 -0.04 2.88 3.16 2ga1A1 ASN 24 HB3 0.05 -0.03 0.02 -0.04 2.79 2.79 2ga1A1 ASN 24 HD21 0.02 -0.07 -0.07 -0.04 7.03 6.87 2ga1A1 ASN 24 HD22 0.03 -0.02 -0.06 -0.04 7.74 7.65 2ga1A1 TYR 25 H 0.16 0.46 -0.14 -0.55 8.29 8.23 2ga1A1 TYR 25 HA 0.01 0.01 0.43 -0.75 4.56 4.25 2ga1A1 TYR 25 HB2 0.01 -0.01 0.14 -0.04 3.06 3.16 2ga1A1 TYR 25 HB3 0.00 0.06 0.18 -0.04 2.98 3.18 2ga1A1 TYR 25 HD2 0.00 -0.01 -0.03 -0.04 7.15 7.07 2ga1A1 TYR 25 HE2 0.00 -0.04 -0.00 -0.04 6.85 6.77 2ga1A1 VAL 26 H 0.10 0.50 -0.13 -0.55 8.24 8.17 2ga1A1 VAL 26 HA -0.09 0.02 0.39 -0.75 4.13 3.70 2ga1A1 VAL 26 HB 0.03 0.07 0.15 -0.04 2.12 2.33 2ga1A1 VAL 26 HG13 -0.00 -0.03 -0.10 -0.04 0.97 0.79 2ga1A1 VAL 26 HG23 0.10 0.01 0.05 -0.04 0.95 1.06 2ga1A1 GLN 27 H -0.01 0.50 -0.18 -0.55 8.47 8.24 2ga1A1 GLN 27 HA -0.03 -0.05 0.35 -0.75 4.36 3.88 2ga1A1 GLN 27 HB2 -0.00 0.02 0.10 -0.04 2.15 2.23 2ga1A1 GLN 27 HB3 -0.01 0.21 0.17 -0.04 2.02 2.34 2ga1A1 GLN 27 HG2 -0.01 -0.02 0.08 -0.04 2.40 2.42 2ga1A1 GLN 27 HG3 -0.01 -0.06 0.06 -0.04 2.39 2.33 2ga1A1 GLN 27 HE21 0.00 -0.04 -0.01 -0.04 6.97 6.88 2ga1A1 GLN 27 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 2ga1A1 LEU 29 HA -0.18 -0.12 0.36 -0.75 4.35 3.66 2ga1A1 LEU 29 HB2 -0.17 0.12 0.14 -0.04 1.64 1.69 2ga1A1 LEU 29 HB3 -0.10 -0.09 -0.09 -0.04 1.64 1.32 2ga1A1 LEU 29 HG -0.70 0.10 0.04 -0.04 1.64 1.03 2ga1A1 LEU 29 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 2ga1A1 LEU 29 HD23 -0.13 -0.03 0.05 -0.04 0.89 0.74 2ga1A1 GLN 30 H -0.08 0.54 -0.79 -0.55 8.47 7.60 2ga1A1 GLN 30 HA -0.05 0.03 0.56 -0.75 4.36 4.15 2ga1A1 GLN 30 HB2 -0.04 0.07 -0.01 -0.04 2.15 2.13 2ga1A1 GLN 30 HB3 -0.03 -0.14 0.06 -0.04 2.02 1.86 2ga1A1 GLN 30 HG2 -0.03 -0.08 -0.06 -0.04 2.40 2.19 2ga1A1 GLN 30 HG3 -0.04 0.41 0.01 -0.04 2.39 2.72 2ga1A1 GLN 30 HE21 -0.01 -0.07 -0.02 -0.04 6.97 6.82 2ga1A1 GLN 30 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 2ga1A1 ASN 31 H -0.06 0.33 0.21 -0.55 8.53 8.46 2ga1A1 ASN 31 HA -0.03 -0.02 0.52 -0.75 4.76 4.48 2ga1A1 ASN 31 HB2 -0.03 0.20 0.15 -0.04 2.88 3.16 2ga1A1 ASN 31 HB3 -0.03 0.10 0.10 -0.04 2.79 2.91 2ga1A1 ASN 31 HD21 0.07 -0.10 0.03 -0.04 7.03 6.99 2ga1A1 ASN 31 HD22 0.02 0.05 0.03 -0.04 7.74 7.80 2ga1A1 PRO 32 HA -0.06 0.08 0.57 -0.51 4.44 4.52 2ga1A1 PRO 32 HB2 -0.06 -0.02 0.03 -0.04 2.28 2.19 2ga1A1 PRO 32 HB3 -0.07 -0.08 0.10 -0.04 2.02 1.93 2ga1A1 PRO 32 HG2 -0.05 -0.00 0.04 -0.04 2.03 1.98 2ga1A1 PRO 32 HG3 -0.05 0.05 0.07 -0.04 2.03 2.06 2ga1A1 PRO 32 HD2 -0.03 0.02 0.25 -0.04 3.68 3.88 2ga1A1 PRO 32 HD3 -0.03 0.27 0.28 -0.04 3.65 4.13 2ga1A1 ILE 33 H -0.04 0.09 -0.34 -0.55 8.25 7.42 2ga1A1 ILE 33 HA -0.11 0.23 0.80 -0.75 4.18 4.33 2ga1A1 ILE 33 HB -0.02 0.01 0.04 -0.04 1.89 1.89 2ga1A1 ILE 33 HG12 -0.00 -0.06 -0.13 -0.04 1.49 1.26 2ga1A1 ILE 33 HG13 0.03 0.04 -0.15 -0.04 1.21 1.09 2ga1A1 ILE 33 HG23 -0.42 -0.01 -0.15 -0.04 0.93 0.31 2ga1A1 ILE 33 HD13 -0.11 -0.01 -0.34 -0.04 0.88 0.38 2ga1A1 GLN 34 H -0.11 0.70 0.32 -0.55 8.47 8.84 2ga1A1 GLN 34 HA -0.05 0.20 0.84 -0.75 4.36 4.59 2ga1A1 GLN 34 HB2 -0.06 -0.04 -0.10 -0.04 2.15 1.91 2ga1A1 GLN 34 HB3 -0.04 -0.03 -0.12 -0.04 2.02 1.79 2ga1A1 GLN 34 HG2 -0.06 0.06 -0.42 -0.04 2.40 1.94 2ga1A1 GLN 34 HG3 -0.05 -0.13 -0.07 -0.04 2.39 2.10 2ga1A1 GLN 34 HE21 -0.07 -0.04 -0.08 -0.04 6.97 6.74 2ga1A1 GLN 34 HE22 -0.06 0.53 -0.16 -0.04 7.69 7.96 2ga1A1 ILE 35 H -0.02 0.29 0.06 -0.55 8.25 8.02 2ga1A1 ILE 35 HA -0.02 0.22 0.65 -0.75 4.18 4.28 2ga1A1 ILE 35 HB 0.02 -0.01 0.08 -0.04 1.89 1.94 2ga1A1 ILE 35 HG12 -0.04 0.00 -0.19 -0.04 1.49 1.22 2ga1A1 ILE 35 HG13 -0.06 -0.09 -0.55 -0.04 1.21 0.47 2ga1A1 ILE 35 HG23 0.03 0.04 -0.21 -0.04 0.93 0.75 2ga1A1 ILE 35 HD13 0.12 0.00 -0.07 -0.04 0.88 0.89 2ga1A1 THR 36 H -0.00 0.33 -0.00 -0.55 8.28 8.05 2ga1A1 THR 36 HA 0.01 0.22 0.51 -0.75 4.39 4.37 2ga1A1 THR 36 HB 0.00 0.12 -0.16 -0.04 4.32 4.23 2ga1A1 THR 36 HG23 -0.00 -0.05 -0.12 -0.04 1.22 1.01 2ga1A1 PRO 37 HA 0.02 0.10 0.33 -0.51 4.44 4.38 2ga1A1 PRO 37 HB2 0.01 0.02 -0.00 -0.04 2.28 2.27 2ga1A1 PRO 37 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 2ga1A1 PRO 37 HG2 0.02 0.05 0.07 -0.04 2.03 2.12 2ga1A1 PRO 37 HG3 0.02 0.08 0.06 -0.04 2.03 2.14 2ga1A1 PRO 37 HD2 0.02 0.09 0.18 -0.04 3.68 3.92 2ga1A1 PRO 37 HD3 0.02 0.19 0.17 -0.04 3.65 3.99 2ga1A1 GLY 38 H 0.01 0.09 -0.38 -0.55 8.43 7.60 2ga1A1 GLY 38 HA2 0.01 0.12 0.33 -0.51 4.01 3.96 2ga1A1 GLY 38 HA3 0.01 0.02 0.24 -0.51 4.01 3.76 2ga1A1 VAL 39 H 0.01 0.44 -0.30 -0.55 8.24 7.83 2ga1A1 VAL 39 HA 0.00 0.15 0.82 -0.75 4.13 4.35 2ga1A1 VAL 39 HB -0.01 0.01 -0.00 -0.04 2.12 2.08 2ga1A1 VAL 39 HG13 -0.02 0.02 -0.02 -0.04 0.97 0.92 2ga1A1 VAL 39 HG23 -0.01 -0.00 -0.19 -0.04 0.95 0.71 2ga1A1 CYS 40 H 0.01 0.18 0.09 -0.55 8.50 8.24 2ga1A1 CYS 40 HA 0.04 0.06 0.31 -0.75 4.58 4.23 2ga1A1 CYS 40 HB2 0.02 0.23 -0.23 -0.04 2.97 2.94 2ga1A1 CYS 40 HB3 0.06 -0.02 0.11 -0.04 2.97 3.08 2ga1A1 GLY 41 H 0.03 0.06 -0.32 -0.55 8.43 7.65 2ga1A1 GLY 41 HA2 0.03 0.07 0.25 -0.51 4.01 3.84 2ga1A1 GLY 41 HA3 0.04 0.03 0.35 -0.51 4.01 3.91 2ga1A1 GLY 42 H 0.02 0.31 -0.31 -0.55 8.43 7.91 2ga1A1 GLY 42 HA2 0.02 0.10 0.04 -0.51 4.01 3.67 2ga1A1 GLY 42 HA3 0.03 -0.01 0.43 -0.51 4.01 3.94 2ga1A1 GLN 43 H 0.05 0.45 -0.34 -0.55 8.47 8.09 2ga1A1 GLN 43 HA 0.07 0.04 0.62 -0.75 4.36 4.34 2ga1A1 GLN 43 HB2 0.13 0.07 0.08 -0.04 2.15 2.39 2ga1A1 GLN 43 HB3 0.20 -0.12 0.04 -0.04 2.02 2.09 2ga1A1 GLN 43 HG2 0.10 -0.06 0.02 -0.04 2.40 2.42 2ga1A1 GLN 43 HG3 0.09 0.13 -0.02 -0.04 2.39 2.55 2ga1A1 GLN 43 HE21 0.03 0.02 0.02 -0.04 6.97 6.99 2ga1A1 GLN 43 HE22 -0.03 0.00 0.02 -0.04 7.69 7.64 2ga1A1 ALA 44 H 0.03 0.06 0.15 -0.55 8.40 8.10 2ga1A1 ALA 44 HA -0.13 0.29 0.41 -0.75 4.34 4.15 2ga1A1 ALA 44 HB3 -0.43 -0.01 0.09 -0.04 1.41 1.02 2ga1A1 ARG 45 H -0.13 0.62 0.40 -0.55 8.46 8.81 2ga1A1 ARG 45 HA -0.11 0.00 0.82 -0.75 4.34 4.30 2ga1A1 ARG 45 HB2 -0.08 0.00 -0.20 -0.04 1.90 1.58 2ga1A1 ARG 45 HB3 -0.06 0.00 -0.34 -0.04 1.80 1.36 2ga1A1 ARG 45 HG2 -0.06 0.18 -0.06 -0.04 1.67 1.69 2ga1A1 ARG 45 HG3 -0.07 0.00 -0.45 -0.04 1.67 1.11 2ga1A1 ARG 45 HD2 -0.05 0.04 -0.10 -0.04 3.22 3.07 2ga1A1 ARG 45 HD3 -0.03 -0.03 -0.21 -0.04 3.22 2.91 2ga1A1 ILE 46 H -0.11 0.43 0.17 -0.55 8.25 8.19 2ga1A1 ILE 46 HA -0.10 0.27 0.76 -0.75 4.18 4.35 2ga1A1 ILE 46 HB -0.10 -0.08 0.10 -0.04 1.89 1.76 2ga1A1 ILE 46 HG12 -0.14 0.08 -0.01 -0.04 1.49 1.37 2ga1A1 ILE 46 HG13 -0.14 -0.03 -0.04 -0.04 1.21 0.95 2ga1A1 ILE 46 HG23 -0.09 0.06 0.00 -0.04 0.93 0.86 2ga1A1 ILE 46 HD13 -0.15 -0.02 -0.13 -0.04 0.88 0.54 2ga1A1 ARG 47 H -0.07 0.79 0.35 -0.55 8.46 8.97 2ga1A1 ARG 47 HA -0.05 -0.05 0.39 -0.75 4.34 3.87 2ga1A1 ARG 47 HB2 -0.06 0.19 0.11 -0.04 1.90 2.11 2ga1A1 ARG 47 HB3 -0.05 -0.09 0.05 -0.04 1.80 1.67 2ga1A1 ARG 47 HG2 -0.04 -0.07 -0.10 -0.04 1.67 1.41 2ga1A1 ARG 47 HG3 -0.04 -0.09 0.04 -0.04 1.67 1.54 2ga1A1 ARG 47 HD2 -0.05 0.14 0.04 -0.04 3.22 3.31 2ga1A1 ARG 47 HD3 -0.05 0.29 -0.17 -0.04 3.22 3.25 2ga1A1 ASN 48 H -0.04 0.11 0.18 -0.55 8.53 8.23 2ga1A1 ASN 48 HA -0.03 -0.02 0.33 -0.75 4.76 4.29 2ga1A1 ASN 48 HB2 -0.03 0.22 -0.06 -0.04 2.88 2.96 2ga1A1 ASN 48 HB3 -0.03 -0.04 0.21 -0.04 2.79 2.89 2ga1A1 ASN 48 HD21 -0.02 0.00 -0.06 -0.04 7.03 6.91 2ga1A1 ASN 48 HD22 -0.03 0.04 -0.10 -0.04 7.74 7.61 2ga1A1 THR 49 H -0.05 0.42 -0.13 -0.55 8.28 7.97 2ga1A1 THR 49 HA -0.04 0.17 0.77 -0.75 4.39 4.53 2ga1A1 THR 49 HB -0.08 -0.09 0.12 -0.04 4.32 4.23 2ga1A1 THR 49 HG23 -0.06 0.08 -0.23 -0.04 1.22 0.97 2ga1A1 ARG 50 H -0.06 0.18 0.05 -0.55 8.46 8.08 2ga1A1 ARG 50 HA -0.05 0.22 0.70 -0.75 4.34 4.45 2ga1A1 ARG 50 HB2 -0.04 0.02 0.15 -0.04 1.90 1.99 2ga1A1 ARG 50 HB3 -0.03 -0.03 0.21 -0.04 1.80 1.90 2ga1A1 ARG 50 HG2 -0.02 0.05 -0.04 -0.04 1.67 1.61 2ga1A1 ARG 50 HG3 -0.03 -0.04 -0.25 -0.04 1.67 1.31 2ga1A1 ARG 50 HD2 -0.02 0.01 0.01 -0.04 3.22 3.19 2ga1A1 ARG 50 HD3 -0.01 -0.04 0.05 -0.04 3.22 3.18 2ga1A1 ILE 51 H -0.11 0.14 -0.26 -0.55 8.25 7.47 2ga1A1 ILE 51 HA -0.20 0.23 0.81 -0.75 4.18 4.27 2ga1A1 ILE 51 HB -0.16 -0.05 0.12 -0.04 1.89 1.76 2ga1A1 ILE 51 HG12 -0.25 0.08 -0.03 -0.04 1.49 1.24 2ga1A1 ILE 51 HG13 -0.14 -0.14 -0.08 -0.04 1.21 0.81 2ga1A1 ILE 51 HG23 -0.28 0.02 -0.18 -0.04 0.93 0.45 2ga1A1 ILE 51 HD13 -0.22 0.02 -0.02 -0.04 0.88 0.62 2ga1A1 PRO 52 HA -0.12 0.19 0.74 -0.51 4.44 4.75 2ga1A1 PRO 52 HB2 -0.67 -0.19 0.04 -0.04 2.28 1.42 2ga1A1 PRO 52 HB3 0.04 0.17 0.07 -0.04 2.02 2.27 2ga1A1 PRO 52 HG2 -0.27 0.07 0.08 -0.04 2.03 1.87 2ga1A1 PRO 52 HG3 -0.05 0.09 0.01 -0.04 2.03 2.04 2ga1A1 PRO 52 HD2 -0.46 0.03 0.22 -0.04 3.68 3.43 2ga1A1 PRO 52 HD3 -0.20 0.45 0.29 -0.04 3.65 4.14 2ga1A1 VAL 53 H -0.08 0.59 0.12 -0.55 8.24 8.32 2ga1A1 VAL 53 HA -0.06 0.03 0.40 -0.75 4.13 3.75 2ga1A1 VAL 53 HB 0.02 0.03 0.07 -0.04 2.12 2.20 2ga1A1 VAL 53 HG13 0.20 -0.01 -0.09 -0.04 0.97 1.04 2ga1A1 VAL 53 HG23 -0.20 0.00 -0.16 -0.04 0.95 0.55 2ga1A1 TRP 54 H 0.17 0.17 -0.29 -0.55 7.97 7.48 2ga1A1 TRP 54 HA 0.00 0.03 0.15 -0.75 4.62 4.04 2ga1A1 TRP 54 HB2 -0.01 0.09 0.01 -0.04 3.23 3.28 2ga1A1 TRP 54 HB3 0.02 -0.02 0.08 -0.04 3.23 3.27 2ga1A1 TRP 54 HD1 -0.01 -0.03 0.02 -0.04 7.22 7.16 2ga1A1 TRP 54 HE1 -0.02 0.02 0.00 -0.04 10.20 10.17 2ga1A1 TRP 54 HE3 -0.06 -0.11 -0.33 -0.04 7.59 7.04 2ga1A1 TRP 54 HZ2 -0.03 -0.03 -0.01 -0.04 7.44 7.34 2ga1A1 TRP 54 HZ3 -0.09 -0.01 -0.03 -0.04 7.13 6.96 2ga1A1 TRP 54 HH2 -0.05 -0.02 -0.01 -0.04 7.19 7.07 2ga1A1 THR 55 H -0.72 0.33 -0.35 -0.55 8.28 6.98 2ga1A1 THR 55 HA -0.63 0.11 0.37 -0.75 4.39 3.49 2ga1A1 THR 55 HB -0.50 -0.00 0.03 -0.04 4.32 3.81 2ga1A1 THR 55 HG23 -1.59 0.00 0.03 -0.04 1.22 -0.38 2ga1A1 LEU 56 H -0.10 0.32 -0.15 -0.55 8.37 7.90 2ga1A1 LEU 56 HA 0.27 0.06 0.50 -0.75 4.35 4.42 2ga1A1 LEU 56 HB2 0.10 0.11 0.10 -0.04 1.64 1.91 2ga1A1 LEU 56 HB3 0.22 -0.05 -0.02 -0.04 1.64 1.76 2ga1A1 LEU 56 HG -0.11 0.06 -0.05 -0.04 1.64 1.50 2ga1A1 LEU 56 HD13 -0.18 -0.02 -0.09 -0.04 0.93 0.61 2ga1A1 LEU 56 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.80 2ga1A1 VAL 57 H 0.16 0.55 -0.10 -0.55 8.24 8.30 2ga1A1 VAL 57 HA 0.02 0.01 0.46 -0.75 4.13 3.87 2ga1A1 VAL 57 HB -0.03 0.09 0.05 -0.04 2.12 2.18 2ga1A1 VAL 57 HG13 -0.74 -0.00 -0.13 -0.04 0.97 0.05 2ga1A1 VAL 57 HG23 0.10 0.01 -0.07 -0.04 0.95 0.95 2ga1A1 ALA 58 H 0.04 0.54 -0.20 -0.55 8.40 8.23 2ga1A1 ALA 58 HA -0.01 0.01 0.30 -0.75 4.34 3.89 2ga1A1 ALA 58 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 2ga1A1 TYR 59 H 0.03 0.49 -0.19 -0.55 8.29 8.06 2ga1A1 TYR 59 HA 0.03 0.04 0.43 -0.75 4.56 4.31 2ga1A1 TYR 59 HB2 0.09 0.10 0.18 -0.04 3.06 3.39 2ga1A1 TYR 59 HB3 0.09 -0.07 -0.03 -0.04 2.98 2.93 2ga1A1 TYR 59 HD2 0.03 -0.01 -0.04 -0.04 7.15 7.08 2ga1A1 TYR 59 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.74 2ga1A1 ARG 60 H 0.12 0.57 -0.12 -0.55 8.46 8.48 2ga1A1 ARG 60 HA -0.04 0.16 0.46 -0.75 4.34 4.17 2ga1A1 ARG 60 HB2 -0.36 -0.02 0.10 -0.04 1.90 1.58 2ga1A1 ARG 60 HB3 -0.34 0.11 0.18 -0.04 1.80 1.71 2ga1A1 ARG 60 HG2 -0.39 0.01 -0.19 -0.04 1.67 1.06 2ga1A1 ARG 60 HG3 -0.41 -0.01 0.02 -0.04 1.67 1.23 2ga1A1 ARG 60 HD2 -2.33 -0.05 -0.03 -0.04 3.22 0.76 2ga1A1 ARG 60 HD3 -1.57 0.00 -0.03 -0.04 3.22 1.58 2ga1A1 GLN 61 H -0.06 0.59 -0.22 -0.55 8.47 8.24 2ga1A1 GLN 61 HA -0.06 0.01 0.41 -0.75 4.36 3.97 2ga1A1 GLN 61 HB2 -0.04 0.10 0.09 -0.04 2.15 2.26 2ga1A1 GLN 61 HB3 -0.02 -0.05 0.06 -0.04 2.02 1.96 2ga1A1 GLN 61 HG2 -0.05 -0.06 -0.00 -0.04 2.40 2.25 2ga1A1 GLN 61 HG3 -0.14 0.09 0.01 -0.04 2.39 2.30 2ga1A1 GLN 61 HE21 0.07 -0.03 -0.06 -0.04 6.97 6.90 2ga1A1 GLN 61 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.61 2ga1A1 GLN 62 H 0.03 0.36 -0.33 -0.55 8.47 7.98 2ga1A1 GLN 62 HA 0.02 0.12 0.84 -0.75 4.36 4.58 2ga1A1 GLN 62 HB2 0.10 0.04 0.12 -0.04 2.15 2.36 2ga1A1 GLN 62 HB3 0.05 -0.08 0.18 -0.04 2.02 2.14 2ga1A1 GLN 62 HG2 0.01 0.23 0.02 -0.04 2.40 2.62 2ga1A1 GLN 62 HG3 0.03 -0.08 0.01 -0.04 2.39 2.31 2ga1A1 GLN 62 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 2ga1A1 GLN 62 HE22 0.02 -0.03 0.05 -0.04 7.69 7.69 2ga1A1 GLY 63 H -0.00 0.45 -0.43 -0.55 8.43 7.91 2ga1A1 GLY 63 HA2 -0.01 0.00 0.22 -0.51 4.01 3.71 2ga1A1 GLY 63 HA3 0.01 0.07 0.57 -0.51 4.01 4.15 2ga1A1 ALA 64 H 0.06 0.51 -0.04 -0.55 8.40 8.39 2ga1A1 ALA 64 HA 0.02 0.07 0.50 -0.75 4.34 4.18 2ga1A1 ALA 64 HB3 0.07 -0.03 -0.12 -0.04 1.41 1.29 2ga1A1 PRO 65 HA 0.03 0.19 0.62 -0.51 4.44 4.77 2ga1A1 PRO 65 HB2 0.03 -0.15 0.09 -0.04 2.28 2.21 2ga1A1 PRO 65 HB3 0.01 0.15 0.11 -0.04 2.02 2.25 2ga1A1 PRO 65 HG2 0.01 -0.22 0.03 -0.04 2.03 1.81 2ga1A1 PRO 65 HG3 0.01 0.13 0.09 -0.04 2.03 2.21 2ga1A1 PRO 65 HD2 0.00 -0.01 0.23 -0.04 3.68 3.86 2ga1A1 PRO 65 HD3 0.01 0.38 0.31 -0.04 3.65 4.31 2ga1A1 ASP 66 H 0.10 0.20 0.15 -0.55 8.40 8.30 2ga1A1 ASP 66 HA 0.22 0.11 0.27 -0.75 4.63 4.47 2ga1A1 ASP 66 HB2 0.12 -0.00 0.11 -0.04 2.71 2.90 2ga1A1 ASP 66 HB3 0.14 0.00 0.02 -0.04 2.70 2.83 2ga1A1 LYS 67 H 0.04 0.10 -0.24 -0.55 8.42 7.77 2ga1A1 LYS 67 HA 0.02 0.07 0.21 -0.75 4.32 3.87 2ga1A1 LYS 67 HB2 -0.00 0.06 -0.00 -0.04 1.87 1.89 2ga1A1 LYS 67 HB3 0.02 0.00 0.05 -0.04 1.79 1.82 2ga1A1 LYS 67 HG2 0.02 -0.07 -0.01 -0.04 1.46 1.35 2ga1A1 LYS 67 HG3 -0.00 0.06 -0.14 -0.04 1.46 1.33 2ga1A1 LYS 67 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.62 2ga1A1 LYS 67 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 2ga1A1 LYS 67 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 2ga1A1 LYS 67 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.95 2ga1A1 GLU 68 H 0.01 0.19 -0.32 -0.55 8.60 7.93 2ga1A1 GLU 68 HA -0.06 0.07 0.52 -0.75 4.29 4.06 2ga1A1 GLU 68 HB2 -0.03 -0.03 0.09 -0.04 2.09 2.08 2ga1A1 GLU 68 HB3 -0.02 0.16 0.07 -0.04 1.99 2.16 2ga1A1 GLU 68 HG2 -0.13 0.01 -0.20 -0.04 2.34 1.97 2ga1A1 GLU 68 HG3 -0.09 -0.02 0.02 -0.04 2.34 2.21 2ga1A1 LEU 69 H 0.03 0.39 -0.18 -0.55 8.37 8.06 2ga1A1 LEU 69 HA -0.03 0.04 0.33 -0.75 4.35 3.93 2ga1A1 LEU 69 HB2 0.13 0.08 0.08 -0.04 1.64 1.88 2ga1A1 LEU 69 HB3 0.18 -0.04 -0.01 -0.04 1.64 1.73 2ga1A1 LEU 69 HG 0.14 0.13 -0.16 -0.04 1.64 1.71 2ga1A1 LEU 69 HD13 0.43 -0.02 -0.08 -0.04 0.93 1.22 2ga1A1 LEU 69 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.86 2ga1A1 LEU 70 H 0.01 0.39 -0.31 -0.55 8.37 7.91 2ga1A1 LEU 70 HA 0.01 0.11 0.15 -0.75 4.35 3.86 2ga1A1 LEU 70 HB2 -0.00 0.04 0.00 -0.04 1.64 1.64 2ga1A1 LEU 70 HB3 -0.01 0.04 -0.09 -0.04 1.64 1.54 2ga1A1 LEU 70 HG 0.03 0.13 -0.10 -0.04 1.64 1.65 2ga1A1 LEU 70 HD13 0.00 -0.04 -0.12 -0.04 0.93 0.74 2ga1A1 LEU 70 HD23 -0.00 0.03 -0.40 -0.04 0.89 0.48 2ga1A1 ALA 71 H -0.07 0.35 -0.26 -0.55 8.40 7.87 2ga1A1 ALA 71 HA -0.07 0.04 0.50 -0.75 4.34 4.06 2ga1A1 ALA 71 HB3 -0.08 -0.00 0.09 -0.04 1.41 1.37 2ga1A1 ASN 72 H -0.27 0.48 -0.21 -0.55 8.53 7.98 2ga1A1 ASN 72 HA -0.34 0.01 0.39 -0.75 4.76 4.07 2ga1A1 ASN 72 HB2 -0.89 0.09 0.13 -0.04 2.88 2.17 2ga1A1 ASN 72 HB3 -1.47 -0.07 -0.02 -0.04 2.79 1.18 2ga1A1 ASN 72 HD21 -0.24 -0.05 -0.05 -0.04 7.03 6.65 2ga1A1 ASN 72 HD22 -0.45 -0.03 -0.07 -0.04 7.74 7.15 2ga1A1 TYR 73 H -0.24 0.43 -0.33 -0.55 8.29 7.60 2ga1A1 TYR 73 HA -0.04 0.14 0.81 -0.75 4.56 4.71 2ga1A1 TYR 73 HB2 -0.06 -0.01 0.18 -0.04 3.06 3.14 2ga1A1 TYR 73 HB3 -0.05 -0.08 0.09 -0.04 2.98 2.89 2ga1A1 TYR 73 HD2 -0.06 0.04 -0.02 -0.04 7.15 7.07 2ga1A1 TYR 73 HE2 -0.16 -0.02 -0.05 -0.04 6.85 6.58 2ga1A1 PRO 74 HA -0.01 0.28 0.37 -0.51 4.44 4.56 2ga1A1 PRO 74 HB2 -0.01 -0.03 0.05 -0.04 2.28 2.24 2ga1A1 PRO 74 HB3 -0.03 0.06 0.11 -0.04 2.02 2.12 2ga1A1 PRO 74 HG2 -0.00 -0.04 0.02 -0.04 2.03 1.96 2ga1A1 PRO 74 HG3 -0.03 0.05 0.04 -0.04 2.03 2.05 2ga1A1 PRO 74 HD2 0.02 0.04 0.16 -0.04 3.68 3.86 2ga1A1 PRO 74 HD3 -0.07 0.34 -0.42 -0.04 3.65 3.47 2ga1A1 GLY 75 H 0.03 0.01 -0.51 -0.55 8.43 7.42 2ga1A1 GLY 75 HA2 -0.01 0.09 0.62 -0.51 4.01 4.21 2ga1A1 GLY 75 HA3 -0.00 -0.03 0.24 -0.51 4.01 3.71 2ga1A1 LEU 76 H 0.03 0.56 -0.02 -0.55 8.37 8.39 2ga1A1 LEU 76 HA -0.04 0.02 0.48 -0.75 4.35 4.06 2ga1A1 LEU 76 HB2 0.02 0.12 0.00 -0.04 1.64 1.74 2ga1A1 LEU 76 HB3 -0.04 -0.09 0.01 -0.04 1.64 1.47 2ga1A1 LEU 76 HG 0.05 0.05 0.06 -0.04 1.64 1.76 2ga1A1 LEU 76 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.85 2ga1A1 LEU 76 HD23 -0.08 -0.01 -0.08 -0.04 0.89 0.68 2ga1A1 THR 77 H -0.05 0.06 0.21 -0.55 8.28 7.95 2ga1A1 THR 77 HA -0.03 0.33 0.88 -0.75 4.39 4.82 2ga1A1 THR 77 HB -0.03 -0.09 0.18 -0.04 4.32 4.33 2ga1A1 THR 77 HG23 -0.03 0.09 -0.05 -0.04 1.22 1.18 2ga1A1 ALA 78 H -0.03 0.25 0.15 -0.55 8.40 8.23 2ga1A1 ALA 78 HA -0.04 0.08 0.50 -0.75 4.34 4.13 2ga1A1 ALA 78 HB3 -0.01 0.04 0.11 -0.04 1.41 1.52 2ga1A1 GLU 79 H -0.04 0.15 -0.07 -0.55 8.60 8.09 2ga1A1 GLU 79 HA -0.06 0.07 0.41 -0.75 4.29 3.97 2ga1A1 GLU 79 HB2 -0.05 0.00 0.04 -0.04 2.09 2.04 2ga1A1 GLU 79 HB3 -0.05 0.08 0.00 -0.04 1.99 1.99 2ga1A1 GLU 79 HG2 -0.03 -0.10 0.08 -0.04 2.34 2.25 2ga1A1 GLU 79 HG3 -0.03 0.09 0.04 -0.04 2.34 2.40 2ga1A1 ASP 80 H -0.09 0.08 -0.36 -0.55 8.40 7.48 2ga1A1 ASP 80 HA -0.12 0.09 0.49 -0.75 4.63 4.34 2ga1A1 ASP 80 HB2 -0.12 0.17 0.18 -0.04 2.71 2.91 2ga1A1 ASP 80 HB3 -0.14 0.02 -0.00 -0.04 2.70 2.54 2ga1A1 LEU 81 H -0.22 0.38 -0.09 -0.55 8.37 7.90 2ga1A1 LEU 81 HA -0.83 0.05 0.48 -0.75 4.35 3.30 2ga1A1 LEU 81 HB2 -0.25 0.05 0.14 -0.04 1.64 1.54 2ga1A1 LEU 81 HB3 -0.69 -0.02 -0.02 -0.04 1.64 0.87 2ga1A1 LEU 81 HG -0.15 0.12 -0.02 -0.04 1.64 1.55 2ga1A1 LEU 81 HD13 0.10 -0.01 -0.03 -0.04 0.93 0.94 2ga1A1 LEU 81 HD23 -0.21 0.00 -0.07 -0.04 0.89 0.57 2ga1A1 SER 82 H -0.24 0.66 0.01 -0.55 8.46 8.35 2ga1A1 SER 82 HA -0.12 0.01 0.49 -0.75 4.49 4.12 2ga1A1 SER 82 HB2 -0.02 0.00 0.10 -0.04 3.95 3.99 2ga1A1 SER 82 HB3 -0.06 0.07 0.13 -0.04 3.93 4.03 2ga1A1 ALA 83 H -0.15 0.53 -0.27 -0.55 8.40 7.96 2ga1A1 ALA 83 HA 0.05 0.01 0.48 -0.75 4.34 4.13 2ga1A1 ALA 83 HB3 -0.04 0.04 0.11 -0.04 1.41 1.47 2ga1A1 ALA 84 H -0.28 0.59 -0.13 -0.55 8.40 8.04 2ga1A1 ALA 84 HA 0.03 -0.01 0.50 -0.75 4.34 4.12 2ga1A1 ALA 84 HB3 -0.43 0.03 0.10 -0.04 1.41 1.07 2ga1A1 TRP 85 H -0.22 0.60 -0.13 -0.55 7.97 7.68 2ga1A1 TRP 85 HA 0.17 0.03 0.40 -0.75 4.62 4.47 2ga1A1 TRP 85 HB2 0.11 0.07 0.08 -0.04 3.23 3.46 2ga1A1 TRP 85 HB3 0.12 -0.02 0.02 -0.04 3.23 3.31 2ga1A1 TRP 85 HD1 0.06 -0.03 -0.04 -0.04 7.22 7.17 2ga1A1 TRP 85 HE1 0.04 -0.08 -0.08 -0.04 10.20 10.03 2ga1A1 TRP 85 HE3 0.07 -0.04 -0.32 -0.04 7.59 7.26 2ga1A1 TRP 85 HZ2 0.04 -0.05 -0.06 -0.04 7.44 7.33 2ga1A1 TRP 85 HZ3 0.00 -0.07 -0.46 -0.04 7.13 6.56 2ga1A1 TRP 85 HH2 0.04 0.07 -0.12 -0.04 7.19 7.14 2ga1A1 HIS 86 H 0.32 0.55 -0.11 -0.55 8.41 8.63 2ga1A1 HIS 86 HA 0.15 0.00 0.56 -0.75 4.63 4.58 2ga1A1 HIS 86 HB2 0.10 0.00 0.11 -0.04 3.26 3.44 2ga1A1 HIS 86 HB3 0.10 0.09 0.16 -0.04 3.20 3.50 2ga1A1 HIS 86 HD2 0.05 -0.01 0.02 -0.04 6.97 6.98 2ga1A1 HIS 86 HE1 0.03 0.01 -0.05 -0.04 7.75 7.69 2ga1A1 TYR 87 H 0.31 0.69 -0.14 -0.55 8.29 8.60 2ga1A1 TYR 87 HA -0.03 0.04 0.41 -0.75 4.56 4.22 2ga1A1 TYR 87 HB2 0.08 0.06 0.09 -0.04 3.06 3.26 2ga1A1 TYR 87 HB3 0.11 0.06 0.12 -0.04 2.98 3.24 2ga1A1 TYR 87 HD2 0.10 0.03 -0.16 -0.04 7.15 7.07 2ga1A1 TYR 87 HE2 0.07 0.00 -0.04 -0.04 6.85 6.84 2ga1A1 TYR 88 H 0.42 0.56 -0.20 -0.55 8.29 8.51 2ga1A1 TYR 88 HA 0.11 0.01 0.33 -0.75 4.56 4.25 2ga1A1 TYR 88 HB2 0.27 0.00 0.06 -0.04 3.06 3.36 2ga1A1 TYR 88 HB3 0.21 0.13 0.13 -0.04 2.98 3.41 2ga1A1 TYR 88 HD2 0.09 -0.01 -0.04 -0.04 7.15 7.16 2ga1A1 TYR 88 HE2 0.03 0.03 -0.02 -0.04 6.85 6.85 2ga1A1 GLU 89 H 0.08 0.47 -0.17 -0.55 8.60 8.44 2ga1A1 GLU 89 HA -0.23 0.00 0.44 -0.75 4.29 3.75 2ga1A1 GLU 89 HB2 0.03 0.01 0.14 -0.04 2.09 2.23 2ga1A1 GLU 89 HB3 -0.05 0.10 0.23 -0.04 1.99 2.23 2ga1A1 GLU 89 HG2 -0.08 0.02 -0.09 -0.04 2.34 2.15 2ga1A1 GLU 89 HG3 -0.04 -0.04 0.05 -0.04 2.34 2.27 2ga1A1 GLN 90 H -0.27 0.34 -0.43 -0.55 8.47 7.57 2ga1A1 GLN 90 HA -0.19 0.07 0.61 -0.75 4.36 4.09 2ga1A1 GLN 90 HB2 -0.40 0.08 0.13 -0.04 2.15 1.91 2ga1A1 GLN 90 HB3 -0.24 -0.07 0.06 -0.04 2.02 1.72 2ga1A1 GLN 90 HG2 -0.70 0.12 0.00 -0.04 2.40 1.78 2ga1A1 GLN 90 HG3 -0.47 -0.06 -0.02 -0.04 2.39 1.79 2ga1A1 GLN 90 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.82 2ga1A1 GLN 90 HE22 -0.15 -0.03 -0.13 -0.04 7.69 7.34 2ga1A1 ASN 91 H -0.27 0.36 -0.23 -0.55 8.53 7.84 2ga1A1 ASN 91 HA -0.16 0.12 0.86 -0.75 4.76 4.82 2ga1A1 ASN 91 HB2 -0.46 0.04 0.13 -0.04 2.88 2.55 2ga1A1 ASN 91 HB3 -0.15 -0.15 0.16 -0.04 2.79 2.61 2ga1A1 ASN 91 HD21 -0.71 -0.03 -0.07 -0.04 7.03 6.19 2ga1A1 ASN 91 HD22 -1.45 0.32 0.08 -0.04 7.74 6.64 2ga1A1 PRO 92 HA -0.29 0.08 0.30 -0.51 4.44 4.02 2ga1A1 PRO 92 HB2 -0.18 -0.03 -0.01 -0.04 2.28 2.02 2ga1A1 PRO 92 HB3 -0.48 0.11 0.08 -0.04 2.02 1.69 2ga1A1 PRO 92 HG2 -0.11 -0.09 0.08 -0.04 2.03 1.87 2ga1A1 PRO 92 HG3 -0.17 0.11 0.05 -0.04 2.03 1.98 2ga1A1 PRO 92 HD2 -0.13 0.10 -0.07 -0.04 3.68 3.54 2ga1A1 PRO 92 HD3 -0.21 0.30 -0.45 -0.04 3.65 3.26 2ga1A1 GLU 93 H -0.05 0.19 -0.08 -0.55 8.60 8.11 2ga1A1 GLU 93 HA 0.01 0.08 0.31 -0.75 4.29 3.93 2ga1A1 GLU 93 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.09 2ga1A1 GLU 93 HB3 -0.01 0.03 0.01 -0.04 1.99 1.98 2ga1A1 GLN 94 H 0.01 0.13 -0.24 -0.55 8.47 7.82 2ga1A1 GLN 94 HA 0.03 0.06 0.37 -0.75 4.36 4.07 2ga1A1 GLN 94 HB2 0.04 -0.00 0.09 -0.04 2.15 2.23 2ga1A1 GLN 94 HB3 0.08 0.14 0.13 -0.04 2.02 2.33 2ga1A1 GLN 94 HG2 0.13 -0.03 -0.23 -0.04 2.40 2.23 2ga1A1 GLN 94 HG3 0.07 0.02 0.01 -0.04 2.39 2.45 2ga1A1 GLN 94 HE21 0.15 0.02 0.00 -0.04 6.97 7.11 2ga1A1 GLN 94 HE22 0.07 -0.01 0.01 -0.04 7.69 7.73 2ga1A1 ILE 95 H 0.16 0.50 -0.08 -0.55 8.25 8.28 2ga1A1 ILE 95 HA 0.18 -0.01 0.41 -0.75 4.18 4.01 2ga1A1 ILE 95 HB 0.49 0.17 0.13 -0.04 1.89 2.63 2ga1A1 ILE 95 HG12 0.36 0.19 0.06 -0.04 1.49 2.05 2ga1A1 ILE 95 HG13 0.52 -0.03 -0.06 -0.04 1.21 1.60 2ga1A1 ILE 95 HG23 0.15 -0.03 -0.14 -0.04 0.93 0.87 2ga1A1 ILE 95 HD13 0.36 -0.04 -0.05 -0.04 0.88 1.11 2ga1A1 ASP 96 H 0.16 0.60 -0.11 -0.55 8.40 8.50 2ga1A1 ASP 96 HA 0.07 0.01 0.37 -0.75 4.63 4.33 2ga1A1 ASP 96 HB2 0.06 0.09 0.14 -0.04 2.71 2.96 2ga1A1 ASP 96 HB3 0.04 -0.04 0.01 -0.04 2.70 2.67 2ga1A1 ARG 97 H 0.00 0.46 -0.21 -0.55 8.46 8.16 2ga1A1 ARG 97 HA -0.06 0.00 0.49 -0.75 4.34 4.01 2ga1A1 ARG 97 HB2 -0.04 0.13 0.11 -0.04 1.90 2.06 2ga1A1 ARG 97 HB3 -0.06 0.00 0.03 -0.04 1.80 1.73 2ga1A1 ARG 97 HG2 -0.02 0.00 0.04 -0.04 1.67 1.64 2ga1A1 ARG 97 HG3 -0.01 0.43 0.13 -0.04 1.67 2.19 2ga1A1 ARG 97 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.13 2ga1A1 ARG 97 HD3 -0.01 0.00 -0.04 -0.04 3.22 3.13 2ga1A1 GLU 98 H -0.11 0.33 -0.19 -0.55 8.60 8.08 2ga1A1 GLU 98 HA -0.42 0.08 0.55 -0.75 4.29 3.73 2ga1A1 GLU 98 HB2 -0.17 0.08 0.21 -0.04 2.09 2.17 2ga1A1 GLU 98 HB3 -0.97 -0.08 0.05 -0.04 1.99 0.94 2ga1A1 GLU 98 HG2 -0.15 0.01 0.04 -0.04 2.34 2.20 2ga1A1 GLU 98 HG3 -0.07 0.18 0.09 -0.04 2.34 2.50 2ga1A1 ILE 99 H -0.20 0.39 -0.09 -0.55 8.25 7.80 2ga1A1 ILE 99 HA -0.43 -0.01 0.51 -0.75 4.18 3.51 2ga1A1 ILE 99 HB -0.03 0.09 0.13 -0.04 1.89 2.04 2ga1A1 ILE 99 HG12 0.35 0.01 0.02 -0.04 1.49 1.84 2ga1A1 ILE 99 HG13 0.15 0.03 0.03 -0.04 1.21 1.38 2ga1A1 ILE 99 HG23 0.04 -0.03 -0.12 -0.04 0.93 0.78 2ga1A1 ILE 99 HD13 0.02 -0.04 -0.11 -0.04 0.88 0.71 2ga1A1 ALA 100 H -0.14 0.39 -0.10 -0.55 8.40 8.00 2ga1A1 ALA 100 HA -0.08 -0.08 0.38 -0.75 4.34 3.81 2ga1A1 ALA 100 HB3 -0.07 0.02 0.08 -0.04 1.41 1.40 2ga1A1 GLN 101 H -0.06 0.02 0.08 -0.55 8.47 7.96 2ga1A1 GLN 101 HA -0.09 0.09 0.45 -0.75 4.36 4.06 2ga1A1 GLN 101 HB2 -0.04 -0.05 0.11 -0.04 2.15 2.13 2ga1A1 GLN 101 HB3 -0.04 -0.02 0.08 -0.04 2.02 2.00 2ga1A1 GLN 101 HG2 -0.04 0.06 0.02 -0.04 2.40 2.40 2ga1A1 GLN 101 HG3 -0.03 -0.00 0.05 -0.04 2.39 2.37 2ga1A1 GLN 101 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.91 2ga1A1 GLN 101 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 2ga1A1 ASP 102 H -0.07 0.05 0.06 -0.55 8.40 7.89