============================================================================= 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. TYR 4 0.840 6.826 3.818 24.530 -99.200 -91.000 TYR 11 0.840 7.858 11.797 24.569 -99.200 -91.000 TYR 24 0.840 0.511 4.483 8.053 -99.200 -91.000 HIS 27 0.900 5.077 5.984 4.327 -99.200 -91.000 TYR 38 0.840 12.571 14.420 10.666 -99.200 -91.000 HIS 40 0.900 14.526 10.807 7.535 -99.200 -91.000 TYR 42 0.840 16.044 4.422 12.650 -99.200 -91.000 TYR 45 0.840 22.581 4.409 8.551 -99.200 -91.000 PHE 48 1.000 18.294 1.600 18.417 -99.200 -91.000 PHE 50 1.000 13.607 -0.619 15.675 -99.200 -91.000 TYR 56 0.840 12.198 -1.316 10.821 -99.200 -91.000 TYR 57 0.840 8.662 4.546 5.768 -99.200 -91.000 TRP 59 1.040 5.820 12.277 13.166 -99.200 -91.000 TRP6 59 1.020 5.661 13.894 11.448 -99.200 -91.000 TYR 68 0.840 8.680 18.280 12.897 -99.200 -91.000 PHE 80 1.000 5.619 6.145 10.659 -99.200 -91.000 HIS 92 0.900 19.593 12.189 17.102 -99.200 -91.000 PHE 100 1.000 17.956 8.787 16.000 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2gA1 ALA 1 HA -0.02 -0.07 0.17 -0.75 4.34 3.66 1i2gA1 ALA 1 HB3 -0.02 -0.00 -0.02 -0.04 1.41 1.33 1i2gA1 CYS 2 H -0.02 0.09 0.04 -0.55 8.50 8.06 1i2gA1 CYS 2 HA -0.00 0.10 0.62 -0.75 4.58 4.55 1i2gA1 CYS 2 HB2 -0.01 -0.01 -0.10 -0.04 2.97 2.80 1i2gA1 CYS 2 HB3 0.01 0.05 0.02 -0.04 2.97 3.01 1i2gA1 ASP 3 H 0.01 0.38 0.36 -0.55 8.40 8.60 1i2gA1 ASP 3 HA -0.19 0.15 0.64 -0.75 4.63 4.48 1i2gA1 ASP 3 HB2 -0.00 -0.03 0.13 -0.04 2.71 2.76 1i2gA1 ASP 3 HB3 -0.43 0.01 0.02 -0.04 2.70 2.26 1i2gA1 TYR 4 H 0.11 0.42 0.15 -0.55 8.29 8.42 1i2gA1 TYR 4 HA 0.03 0.15 0.62 -0.75 4.56 4.60 1i2gA1 TYR 4 HB2 0.16 -0.08 -0.05 -0.04 3.06 3.04 1i2gA1 TYR 4 HB3 0.07 -0.00 -0.12 -0.04 2.98 2.88 1i2gA1 TYR 4 HD2 0.02 -0.01 -0.20 -0.04 7.15 6.91 1i2gA1 TYR 4 HE2 -0.02 -0.02 -0.10 -0.04 6.85 6.67 1i2gA1 THR 5 H 0.11 0.06 0.01 -0.55 8.28 7.91 1i2gA1 THR 5 HA 0.02 0.41 1.00 -0.75 4.39 5.06 1i2gA1 THR 5 HB 0.02 -0.10 0.11 -0.04 4.32 4.31 1i2gA1 THR 5 HG23 -0.01 0.02 -0.25 -0.04 1.22 0.94 1i2gA1 CYS 6 H 0.03 0.64 0.02 -0.55 8.50 8.64 1i2gA1 CYS 6 HA 0.07 0.16 0.80 -0.75 4.58 4.85 1i2gA1 CYS 6 HB2 0.17 -0.05 0.13 -0.04 2.97 3.18 1i2gA1 CYS 6 HB3 0.10 -0.01 -0.04 -0.04 2.97 2.98 1i2gA1 GLY 7 H 0.03 0.26 -0.05 -0.55 8.43 8.13 1i2gA1 GLY 7 HA2 0.02 0.10 0.27 -0.51 4.01 3.89 1i2gA1 GLY 7 HA3 0.02 -0.03 0.50 -0.51 4.01 3.99 1i2gA1 SER 8 H -0.00 0.10 0.24 -0.55 8.46 8.25 1i2gA1 SER 8 HA -0.02 0.19 0.61 -0.75 4.49 4.52 1i2gA1 SER 8 HB2 -0.02 -0.02 0.03 -0.04 3.95 3.90 1i2gA1 SER 8 HB3 -0.02 0.03 0.09 -0.04 3.93 3.99 1i2gA1 ASN 9 H -0.05 0.40 -0.03 -0.55 8.53 8.30 1i2gA1 ASN 9 HA -0.19 0.10 0.64 -0.75 4.76 4.56 1i2gA1 ASN 9 HB2 -0.11 0.05 0.15 -0.04 2.88 2.92 1i2gA1 ASN 9 HB3 -0.56 0.03 -0.05 -0.04 2.79 2.17 1i2gA1 ASN 9 HD21 0.03 -0.05 0.08 -0.04 7.03 7.04 1i2gA1 ASN 9 HD22 0.07 0.02 0.08 -0.04 7.74 7.87 1i2gA1 CYS 10 H -0.28 0.20 0.20 -0.55 8.50 8.08 1i2gA1 CYS 10 HA -0.14 0.19 0.89 -0.75 4.58 4.77 1i2gA1 CYS 10 HB2 -0.09 0.06 0.01 -0.04 2.97 2.91 1i2gA1 CYS 10 HB3 -0.11 0.00 0.16 -0.04 2.97 2.98 1i2gA1 TYR 11 H 0.06 0.71 0.36 -0.55 8.29 8.86 1i2gA1 TYR 11 HA 0.05 0.20 1.04 -0.75 4.56 5.10 1i2gA1 TYR 11 HB2 0.14 -0.01 0.02 -0.04 3.06 3.16 1i2gA1 TYR 11 HB3 0.08 0.01 -0.01 -0.04 2.98 3.02 1i2gA1 TYR 11 HD2 0.03 -0.00 -0.15 -0.04 7.15 6.98 1i2gA1 TYR 11 HE2 -0.01 0.07 -0.28 -0.04 6.85 6.58 1i2gA1 SER 12 H 0.19 0.14 0.22 -0.55 8.46 8.47 1i2gA1 SER 12 HA 0.09 0.18 0.91 -0.75 4.49 4.91 1i2gA1 SER 12 HB2 0.05 0.03 0.21 -0.04 3.95 4.20 1i2gA1 SER 12 HB3 0.06 0.19 0.11 -0.04 3.93 4.24 1i2gA1 SER 13 H 0.07 0.27 0.19 -0.55 8.46 8.45 1i2gA1 SER 13 HA 0.21 0.11 0.44 -0.75 4.49 4.50 1i2gA1 SER 13 HB2 0.04 0.02 0.13 -0.04 3.95 4.09 1i2gA1 SER 13 HB3 0.06 0.06 0.03 -0.04 3.93 4.04 1i2gA1 SER 14 H 0.05 0.10 -0.13 -0.55 8.46 7.94 1i2gA1 SER 14 HA 0.02 0.13 0.45 -0.75 4.49 4.33 1i2gA1 SER 14 HB2 0.02 0.08 0.04 -0.04 3.95 4.06 1i2gA1 SER 14 HB3 0.02 0.05 0.09 -0.04 3.93 4.06 1i2gA1 ASP 15 H 0.08 0.05 -0.33 -0.55 8.40 7.65 1i2gA1 ASP 15 HA 0.05 0.13 0.40 -0.75 4.63 4.45 1i2gA1 ASP 15 HB2 0.15 0.16 0.21 -0.04 2.71 3.18 1i2gA1 ASP 15 HB3 0.08 0.05 -0.02 -0.04 2.70 2.77 1i2gA1 THR 16 H 0.03 0.35 -0.13 -0.55 8.28 7.98 1i2gA1 THR 16 HA -0.13 0.04 0.42 -0.75 4.39 3.98 1i2gA1 THR 16 HB -0.19 -0.00 0.00 -0.04 4.32 4.09 1i2gA1 THR 16 HG23 -0.35 0.01 -0.07 -0.04 1.22 0.77 1i2gA1 SER 17 H -0.00 0.51 -0.18 -0.55 8.46 8.23 1i2gA1 SER 17 HA -0.06 0.04 0.44 -0.75 4.49 4.16 1i2gA1 SER 17 HB2 -0.01 0.05 0.15 -0.04 3.95 4.09 1i2gA1 SER 17 HB3 -0.04 -0.00 0.01 -0.04 3.93 3.86 1i2gA1 THR 18 H -0.00 0.52 -0.14 -0.55 8.28 8.11 1i2gA1 THR 18 HA -0.02 0.03 0.44 -0.75 4.39 4.09 1i2gA1 THR 18 HB 0.03 0.10 0.17 -0.04 4.32 4.58 1i2gA1 THR 18 HG23 0.04 -0.01 -0.06 -0.04 1.22 1.14 1i2gA1 ALA 19 H 0.01 0.46 -0.16 -0.55 8.40 8.16 1i2gA1 ALA 19 HA 0.25 0.02 0.46 -0.75 4.34 4.32 1i2gA1 ALA 19 HB3 0.12 0.03 0.11 -0.04 1.41 1.63 1i2gA1 GLN 20 H -0.04 0.60 -0.12 -0.55 8.47 8.36 1i2gA1 GLN 20 HA -0.20 -0.01 0.33 -0.75 4.36 3.72 1i2gA1 GLN 20 HB2 -0.09 0.02 0.08 -0.04 2.15 2.13 1i2gA1 GLN 20 HB3 -0.15 0.08 0.14 -0.04 2.02 2.06 1i2gA1 GLN 20 HG2 -0.42 0.01 -0.25 -0.04 2.40 1.69 1i2gA1 GLN 20 HG3 -0.31 -0.06 -0.08 -0.04 2.39 1.90 1i2gA1 GLN 20 HE21 -0.14 0.04 -0.32 -0.04 6.97 6.50 1i2gA1 GLN 20 HE22 -0.32 -0.01 -0.23 -0.04 7.69 7.09 1i2gA1 ALA 21 H -0.14 0.60 -0.20 -0.55 8.40 8.11 1i2gA1 ALA 21 HA -0.18 0.01 0.38 -0.75 4.34 3.79 1i2gA1 ALA 21 HB3 -0.09 0.03 0.10 -0.04 1.41 1.40 1i2gA1 ALA 22 H -0.17 0.40 -0.26 -0.55 8.40 7.82 1i2gA1 ALA 22 HA -0.18 0.04 0.51 -0.75 4.34 3.94 1i2gA1 ALA 22 HB3 -0.00 0.03 0.12 -0.04 1.41 1.52 1i2gA1 GLY 23 H -0.98 0.52 -0.02 -0.55 8.43 7.40 1i2gA1 GLY 23 HA2 -1.84 0.06 0.41 -0.51 4.01 2.13 1i2gA1 GLY 23 HA3 -1.39 0.03 0.28 -0.51 4.01 2.42 1i2gA1 TYR 24 H -0.63 0.71 -0.11 -0.55 8.29 7.72 1i2gA1 TYR 24 HA -0.43 0.03 0.41 -0.75 4.56 3.82 1i2gA1 TYR 24 HB2 -0.95 0.01 0.05 -0.04 3.06 2.13 1i2gA1 TYR 24 HB3 -0.43 0.06 0.07 -0.04 2.98 2.64 1i2gA1 TYR 24 HD2 -0.15 0.01 -0.09 -0.04 7.15 6.88 1i2gA1 TYR 24 HE2 0.04 0.03 -0.05 -0.04 6.85 6.83 1i2gA1 LYS 25 H -0.24 0.46 -0.25 -0.55 8.42 7.83 1i2gA1 LYS 25 HA -0.21 -0.00 0.43 -0.75 4.32 3.78 1i2gA1 LYS 25 HB2 -0.11 0.06 0.16 -0.04 1.87 1.95 1i2gA1 LYS 25 HB3 -0.17 0.13 0.18 -0.04 1.79 1.89 1i2gA1 LYS 25 HG2 -0.11 -0.01 -0.18 -0.04 1.46 1.13 1i2gA1 LYS 25 HG3 -0.09 -0.05 0.04 -0.04 1.46 1.32 1i2gA1 LYS 25 HD2 -0.06 -0.02 0.00 -0.04 1.69 1.57 1i2gA1 LYS 25 HD3 -0.08 0.03 -0.00 -0.04 1.68 1.58 1i2gA1 LYS 25 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1i2gA1 LYS 25 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1i2gA1 LEU 26 H -0.29 0.44 -0.19 -0.55 8.37 7.79 1i2gA1 LEU 26 HA -0.10 -0.03 0.43 -0.75 4.35 3.90 1i2gA1 LEU 26 HB2 -0.24 0.09 0.19 -0.04 1.64 1.64 1i2gA1 LEU 26 HB3 -0.01 0.25 0.02 -0.04 1.64 1.86 1i2gA1 LEU 26 HG -0.17 0.08 0.04 -0.04 1.64 1.56 1i2gA1 LEU 26 HD13 0.09 -0.02 -0.09 -0.04 0.93 0.87 1i2gA1 LEU 26 HD23 -0.00 -0.03 -0.09 -0.04 0.89 0.73 1i2gA1 HIS 27 H -0.12 0.42 -0.20 -0.55 8.41 7.96 1i2gA1 HIS 27 HA -0.15 0.07 0.42 -0.75 4.63 4.22 1i2gA1 HIS 27 HB2 -0.10 -0.01 0.07 -0.04 3.26 3.18 1i2gA1 HIS 27 HB3 -0.32 0.13 0.20 -0.04 3.20 3.17 1i2gA1 HIS 27 HD2 -0.40 0.02 -0.09 -0.04 6.97 6.45 1i2gA1 HIS 27 HE1 -0.33 -0.05 -0.07 -0.04 7.75 7.26 1i2gA1 GLU 28 H -0.40 0.52 -0.13 -0.55 8.60 8.04 1i2gA1 GLU 28 HA -0.48 0.02 0.45 -0.75 4.29 3.54 1i2gA1 GLU 28 HB2 -0.31 0.09 0.16 -0.04 2.09 1.99 1i2gA1 GLU 28 HB3 -0.23 -0.06 0.01 -0.04 1.99 1.67 1i2gA1 GLU 28 HG2 -1.04 0.15 0.05 -0.04 2.34 1.46 1i2gA1 GLU 28 HG3 -0.38 -0.07 -0.00 -0.04 2.34 1.84 1i2gA1 ASP 29 H -0.19 0.45 -0.18 -0.55 8.40 7.94 1i2gA1 ASP 29 HA -0.11 0.04 0.56 -0.75 4.63 4.36 1i2gA1 ASP 29 HB2 -0.09 0.06 0.09 -0.04 2.71 2.74 1i2gA1 ASP 29 HB3 -0.06 -0.07 0.09 -0.04 2.70 2.62 1i2gA1 GLY 30 H -0.19 0.27 -0.66 -0.55 8.43 7.32 1i2gA1 GLY 30 HA2 -0.10 0.06 0.30 -0.51 4.01 3.75 1i2gA1 GLY 30 HA3 -0.08 -0.04 0.39 -0.51 4.01 3.77 1i2gA1 GLU 31 H -0.04 0.64 0.04 -0.55 8.60 8.70 1i2gA1 GLU 31 HA 0.02 0.13 0.89 -0.75 4.29 4.58 1i2gA1 THR 32 H 0.08 0.17 0.15 -0.55 8.28 8.13 1i2gA1 THR 32 HA 0.22 0.36 0.78 -0.75 4.39 4.99 1i2gA1 THR 32 HB 0.18 -0.09 -0.29 -0.04 4.32 4.08 1i2gA1 THR 32 HG23 0.13 0.03 -0.40 -0.04 1.22 0.95 1i2gA1 VAL 33 H 0.36 0.78 0.31 -0.55 8.24 9.15 1i2gA1 VAL 33 HA 0.14 0.16 0.90 -0.75 4.13 4.58 1i2gA1 VAL 33 HB 0.08 -0.07 -0.15 -0.04 2.12 1.94 1i2gA1 VAL 33 HG13 0.15 0.01 -0.21 -0.04 0.97 0.88 1i2gA1 VAL 33 HG23 0.49 0.03 -0.12 -0.04 0.95 1.30 1i2gA1 GLY 34 H 0.09 0.13 0.13 -0.55 8.43 8.24 1i2gA1 GLY 34 HA2 0.12 0.28 0.55 -0.51 4.01 4.45 1i2gA1 GLY 34 HA3 0.31 0.09 0.64 -0.51 4.01 4.54 1i2gA1 SER 35 H 0.12 0.24 0.21 -0.55 8.46 8.49 1i2gA1 SER 35 HA 0.05 0.12 0.41 -0.75 4.49 4.31 1i2gA1 SER 35 HB2 0.04 0.03 0.10 -0.04 3.95 4.08 1i2gA1 SER 35 HB3 0.06 -0.00 0.15 -0.04 3.93 4.09 1i2gA1 ASN 36 H 0.08 0.05 -0.23 -0.55 8.53 7.89 1i2gA1 ASN 36 HA -0.07 0.18 0.69 -0.75 4.76 4.81 1i2gA1 ASN 36 HB2 -0.13 -0.02 -0.01 -0.04 2.88 2.68 1i2gA1 ASN 36 HB3 -0.25 0.04 0.08 -0.04 2.79 2.62 1i2gA1 ASN 36 HD21 0.09 -0.02 -0.02 -0.04 7.03 7.04 1i2gA1 ASN 36 HD22 0.17 0.02 -0.01 -0.04 7.74 7.88 1i2gA1 SER 37 H 0.01 0.30 -0.63 -0.55 8.46 7.59 1i2gA1 SER 37 HA 0.09 0.08 0.13 -0.75 4.49 4.04 1i2gA1 SER 37 HB2 -0.02 0.04 -0.17 -0.04 3.95 3.76 1i2gA1 SER 37 HB3 0.07 0.02 -0.02 -0.04 3.93 3.96 1i2gA1 TYR 38 H 0.29 0.49 0.13 -0.55 8.29 8.65 1i2gA1 TYR 38 HA 0.28 0.09 0.67 -0.75 4.56 4.85 1i2gA1 TYR 38 HB2 0.17 -0.01 0.12 -0.04 3.06 3.30 1i2gA1 TYR 38 HB3 0.25 0.00 0.12 -0.04 2.98 3.31 1i2gA1 TYR 38 HD2 -0.08 0.06 -0.00 -0.04 7.15 7.09 1i2gA1 TYR 38 HE2 -0.07 -0.05 -0.08 -0.04 6.85 6.60 1i2gA1 PRO 39 HA 0.60 0.12 0.56 -0.51 4.44 5.20 1i2gA1 PRO 39 HB2 0.27 -0.02 -0.05 -0.04 2.28 2.43 1i2gA1 PRO 39 HB3 0.60 -0.09 0.05 -0.04 2.02 2.55 1i2gA1 PRO 39 HG2 0.19 0.02 0.03 -0.04 2.03 2.23 1i2gA1 PRO 39 HG3 0.15 0.20 0.11 -0.04 2.03 2.46 1i2gA1 PRO 39 HD2 0.23 0.32 0.43 -0.04 3.68 4.61 1i2gA1 PRO 39 HD3 0.22 -0.00 0.18 -0.04 3.65 4.01 1i2gA1 HIS 40 H 0.06 0.30 0.34 -0.55 8.41 8.56 1i2gA1 HIS 40 HA 0.22 0.17 0.72 -0.75 4.63 4.99 1i2gA1 HIS 40 HB2 0.09 -0.13 0.21 -0.04 3.26 3.39 1i2gA1 HIS 40 HB3 0.07 0.47 0.05 -0.04 3.20 3.74 1i2gA1 HIS 40 HD2 -0.37 0.29 -0.15 -0.04 6.97 6.69 1i2gA1 HIS 40 HE1 0.20 -0.12 -0.02 -0.04 7.75 7.77 1i2gA1 LYS 41 H 0.30 0.13 0.17 -0.55 8.42 8.47 1i2gA1 LYS 41 HA -0.13 0.21 0.57 -0.75 4.32 4.22 1i2gA1 LYS 41 HB2 0.08 0.02 0.15 -0.04 1.87 2.08 1i2gA1 LYS 41 HB3 0.05 -0.04 0.09 -0.04 1.79 1.84 1i2gA1 LYS 41 HG2 -0.13 -0.02 -0.17 -0.04 1.46 1.10 1i2gA1 LYS 41 HG3 -0.36 0.11 0.13 -0.04 1.46 1.29 1i2gA1 LYS 41 HD2 -0.04 0.02 0.02 -0.04 1.69 1.65 1i2gA1 LYS 41 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 1i2gA1 LYS 41 HE2 -0.12 0.01 -0.01 -0.04 2.99 2.83 1i2gA1 LYS 41 HE3 -0.18 -0.06 0.06 -0.04 2.99 2.76 1i2gA1 TYR 42 H -0.06 0.71 0.18 -0.55 8.29 8.57 1i2gA1 TYR 42 HA -0.01 0.12 0.82 -0.75 4.56 4.74 1i2gA1 TYR 42 HB2 -0.12 0.05 -0.15 -0.04 3.06 2.80 1i2gA1 TYR 42 HB3 -0.07 -0.03 -0.15 -0.04 2.98 2.69 1i2gA1 TYR 42 HD2 -0.02 0.09 -0.10 -0.04 7.15 7.09 1i2gA1 TYR 42 HE2 -0.01 0.06 -0.07 -0.04 6.85 6.79 1i2gA1 ASN 43 H -0.59 0.18 0.06 -0.55 8.53 7.63 1i2gA1 ASN 43 HA -0.24 0.21 0.60 -0.75 4.76 4.58 1i2gA1 ASN 43 HB2 -1.26 -0.05 0.05 -0.04 2.88 1.58 1i2gA1 ASN 43 HB3 -0.49 0.05 0.03 -0.04 2.79 2.34 1i2gA1 ASN 43 HD21 -0.07 0.03 -0.08 -0.04 7.03 6.87 1i2gA1 ASN 43 HD22 -0.13 0.03 -0.03 -0.04 7.74 7.57 1i2gA1 ASN 44 H -1.40 0.03 -0.19 -0.55 8.53 6.42 1i2gA1 ASN 44 HA -0.34 -0.06 0.27 -0.75 4.76 3.88 1i2gA1 ASN 44 HB2 0.11 0.04 -0.21 -0.04 2.88 2.78 1i2gA1 ASN 44 HB3 -0.03 0.25 0.16 -0.04 2.79 3.14 1i2gA1 ASN 44 HD21 -0.29 0.42 0.06 -0.04 7.03 7.18 1i2gA1 ASN 44 HD22 0.02 0.06 0.02 -0.04 7.74 7.79 1i2gA1 TYR 45 H -0.46 0.05 -0.08 -0.55 8.29 7.26 1i2gA1 TYR 45 HA -0.10 0.17 0.35 -0.75 4.56 4.23 1i2gA1 TYR 45 HB2 -0.05 -0.05 0.03 -0.04 3.06 2.95 1i2gA1 TYR 45 HB3 -0.05 0.07 -0.00 -0.04 2.98 2.95 1i2gA1 TYR 45 HD2 -0.03 0.05 -0.03 -0.04 7.15 7.10 1i2gA1 TYR 45 HE2 -0.01 0.04 -0.02 -0.04 6.85 6.82 1i2gA1 GLU 46 H -0.12 -0.07 -0.28 -0.55 8.60 7.59 1i2gA1 GLU 46 HA -0.17 0.13 0.39 -0.75 4.29 3.89 1i2gA1 GLU 46 HB2 -0.83 -0.13 -0.03 -0.04 2.09 1.05 1i2gA1 GLU 46 HB3 -1.15 0.07 -0.08 -0.04 1.99 0.79 1i2gA1 GLU 46 HG2 -0.03 0.21 0.04 -0.04 2.34 2.52 1i2gA1 GLU 46 HG3 -0.06 0.07 0.07 -0.04 2.34 2.38 1i2gA1 GLY 47 H -0.25 0.22 -0.45 -0.55 8.43 7.42 1i2gA1 GLY 47 HA2 -0.14 0.11 0.27 -0.51 4.01 3.74 1i2gA1 GLY 47 HA3 -0.14 0.10 0.43 -0.51 4.01 3.89 1i2gA1 PHE 48 H -0.46 -0.10 -0.12 -0.55 8.34 7.11 1i2gA1 PHE 48 HA -0.23 0.11 0.41 -0.75 4.62 4.15 1i2gA1 PHE 48 HB2 -1.26 -0.05 -0.04 -0.04 3.15 1.76 1i2gA1 PHE 48 HB3 -0.71 0.04 -0.09 -0.04 3.06 2.25 1i2gA1 PHE 48 HD2 -0.08 0.02 -0.09 -0.04 7.28 7.09 1i2gA1 PHE 48 HE2 0.05 -0.01 -0.12 -0.04 7.38 7.26 1i2gA1 PHE 48 HZ 0.12 0.07 -0.62 -0.04 7.32 6.84 1i2gA1 ASP 49 H -0.03 0.12 0.07 -0.55 8.40 8.01 1i2gA1 ASP 49 HA -0.05 0.20 0.63 -0.75 4.63 4.64 1i2gA1 ASP 49 HB2 0.01 -0.04 0.21 -0.04 2.71 2.85 1i2gA1 ASP 49 HB3 0.02 0.03 0.08 -0.04 2.70 2.79 1i2gA1 PHE 50 H -0.15 0.32 -0.12 -0.55 8.34 7.84 1i2gA1 PHE 50 HA -0.03 0.07 0.53 -0.75 4.62 4.43 1i2gA1 PHE 50 HB2 -0.09 0.06 0.04 -0.04 3.15 3.12 1i2gA1 PHE 50 HB3 -0.10 -0.02 -0.01 -0.04 3.06 2.89 1i2gA1 PHE 50 HD2 -0.59 0.09 -0.12 -0.04 7.28 6.61 1i2gA1 PHE 50 HE2 -0.21 -0.04 -0.17 -0.04 7.38 6.92 1i2gA1 PHE 50 HZ -0.21 -0.06 -0.20 -0.04 7.32 6.82 1i2gA1 SER 51 H 0.15 0.13 0.22 -0.55 8.46 8.43 1i2gA1 SER 51 HA 0.10 0.14 0.56 -0.75 4.49 4.53 1i2gA1 SER 51 HB2 0.06 -0.02 0.07 -0.04 3.95 4.01 1i2gA1 SER 51 HB3 0.07 0.03 0.10 -0.04 3.93 4.09 1i2gA1 VAL 52 H 0.12 0.00 -0.08 -0.55 8.24 7.73 1i2gA1 VAL 52 HA 0.08 0.15 0.71 -0.75 4.13 4.31 1i2gA1 VAL 52 HB 0.07 -0.04 0.02 -0.04 2.12 2.13 1i2gA1 VAL 52 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 1i2gA1 VAL 52 HG23 0.09 0.01 -0.23 -0.04 0.95 0.78 1i2gA1 SER 53 H 0.06 0.05 0.09 -0.55 8.46 8.12 1i2gA1 SER 53 HA 0.08 0.15 0.48 -0.75 4.49 4.44 1i2gA1 SER 53 HB2 -0.02 0.01 0.12 -0.04 3.95 4.03 1i2gA1 SER 53 HB3 0.03 -0.00 0.09 -0.04 3.93 4.00 1i2gA1 SER 54 H -0.18 0.09 0.12 -0.55 8.46 7.94 1i2gA1 SER 54 HA -1.15 0.15 0.33 -0.75 4.49 3.06 1i2gA1 SER 54 HB2 -0.59 -0.10 0.14 -0.04 3.95 3.36 1i2gA1 SER 54 HB3 -0.67 0.05 0.03 -0.04 3.93 3.29 1i2gA1 PRO 55 HA -0.44 0.03 0.40 -0.51 4.44 3.92 1i2gA1 PRO 55 HB2 -0.51 0.11 0.00 -0.04 2.28 1.84 1i2gA1 PRO 55 HB3 -0.18 0.03 0.12 -0.04 2.02 1.95 1i2gA1 PRO 55 HG2 0.06 -0.03 0.06 -0.04 2.03 2.08 1i2gA1 PRO 55 HG3 0.07 0.07 0.08 -0.04 2.03 2.21 1i2gA1 PRO 55 HD2 -0.02 0.10 0.48 -0.04 3.68 4.20 1i2gA1 PRO 55 HD3 -0.06 0.09 0.15 -0.04 3.65 3.79 1i2gA1 TYR 56 H -0.36 0.21 0.23 -0.55 8.29 7.81 1i2gA1 TYR 56 HA -0.25 0.31 0.94 -0.75 4.56 4.81 1i2gA1 TYR 56 HB2 0.01 0.14 0.11 -0.04 3.06 3.28 1i2gA1 TYR 56 HB3 -0.12 -0.04 0.00 -0.04 2.98 2.79 1i2gA1 TYR 56 HD2 -0.03 0.06 -0.16 -0.04 7.15 6.98 1i2gA1 TYR 56 HE2 0.07 0.06 -0.27 -0.04 6.85 6.67 1i2gA1 TYR 57 H -0.30 0.64 0.39 -0.55 8.29 8.47 1i2gA1 TYR 57 HA -0.15 0.16 0.88 -0.75 4.56 4.70 1i2gA1 TYR 57 HB2 -1.41 -0.03 -0.03 -0.04 3.06 1.54 1i2gA1 TYR 57 HB3 -0.42 0.06 -0.12 -0.04 2.98 2.46 1i2gA1 TYR 57 HD2 -0.21 0.01 -0.39 -0.04 7.15 6.52 1i2gA1 TYR 57 HE2 -0.04 -0.02 -0.17 -0.04 6.85 6.58 1i2gA1 GLU 58 H -0.06 0.65 0.26 -0.55 8.60 8.90 1i2gA1 GLU 58 HA -0.21 0.30 1.17 -0.75 4.29 4.80 1i2gA1 GLU 58 HB2 -0.21 -0.02 -0.04 -0.04 2.09 1.79 1i2gA1 GLU 58 HB3 -0.24 -0.10 -0.04 -0.04 1.99 1.57 1i2gA1 GLU 58 HG2 -0.09 0.10 -0.05 -0.04 2.34 2.26 1i2gA1 GLU 58 HG3 -0.21 -0.02 0.00 -0.04 2.34 2.07 1i2gA1 TRP 59 H 0.01 0.51 0.32 -0.55 7.97 8.27 1i2gA1 TRP 59 HA -0.15 0.14 0.80 -0.75 4.62 4.66 1i2gA1 TRP 59 HB2 0.28 0.04 -0.16 -0.04 3.23 3.35 1i2gA1 TRP 59 HB3 0.18 -0.04 0.02 -0.04 3.23 3.35 1i2gA1 TRP 59 HD1 -0.02 -0.18 -0.26 -0.04 7.22 6.72 1i2gA1 TRP 59 HE1 0.03 -0.12 0.13 -0.04 10.20 10.20 1i2gA1 TRP 59 HE3 0.21 -0.03 -0.00 -0.04 7.59 7.73 1i2gA1 TRP 59 HZ2 0.13 0.06 0.00 -0.04 7.44 7.59 1i2gA1 TRP 59 HZ3 0.28 0.18 -0.38 -0.04 7.13 7.16 1i2gA1 TRP 59 HH2 0.19 0.03 -0.12 -0.04 7.19 7.25 1i2gA1 PRO 60 HA -0.53 0.25 0.65 -0.51 4.44 4.31 1i2gA1 PRO 60 HB2 -1.16 -0.12 0.05 -0.04 2.28 1.01 1i2gA1 PRO 60 HB3 -0.76 0.32 0.14 -0.04 2.02 1.67 1i2gA1 PRO 60 HG2 -2.15 -0.02 0.04 -0.04 2.03 -0.13 1i2gA1 PRO 60 HG3 -1.54 0.07 0.02 -0.04 2.03 0.54 1i2gA1 PRO 60 HD2 -2.10 0.09 0.18 -0.04 3.68 1.80 1i2gA1 PRO 60 HD3 -1.26 0.15 0.19 -0.04 3.65 2.69 1i2gA1 ILE 61 H -0.29 0.53 0.13 -0.55 8.25 8.07 1i2gA1 ILE 61 HA -0.15 0.13 0.79 -0.75 4.18 4.20 1i2gA1 ILE 61 HB -0.22 0.02 -0.09 -0.04 1.89 1.56 1i2gA1 ILE 61 HG12 -0.59 0.02 -0.26 -0.04 1.49 0.62 1i2gA1 ILE 61 HG13 -0.19 0.05 -0.00 -0.04 1.21 1.03 1i2gA1 ILE 61 HG23 -0.42 -0.02 -0.24 -0.04 0.93 0.21 1i2gA1 ILE 61 HD13 -0.56 -0.04 -0.22 -0.04 0.88 0.02 1i2gA1 LEU 62 H -0.03 0.27 0.06 -0.55 8.37 8.13 1i2gA1 LEU 62 HA 0.04 0.16 0.94 -0.75 4.35 4.73 1i2gA1 LEU 62 HB2 0.06 0.19 0.05 -0.04 1.64 1.89 1i2gA1 LEU 62 HB3 0.05 -0.14 0.02 -0.04 1.64 1.54 1i2gA1 LEU 62 HG -0.00 0.00 -0.18 -0.04 1.64 1.41 1i2gA1 LEU 62 HD13 0.09 0.00 -0.24 -0.04 0.93 0.74 1i2gA1 LEU 62 HD23 0.01 0.03 -0.15 -0.04 0.89 0.74 1i2gA1 SER 63 H 0.12 0.16 0.16 -0.55 8.46 8.35 1i2gA1 SER 63 HA 0.20 0.13 0.34 -0.75 4.49 4.41 1i2gA1 SER 63 HB2 -0.04 0.06 0.09 -0.04 3.95 4.01 1i2gA1 SER 63 HB3 0.04 -0.01 0.12 -0.04 3.93 4.04 1i2gA1 SER 64 H 0.07 0.02 -0.26 -0.55 8.46 7.74 1i2gA1 SER 64 HA 0.03 0.15 0.43 -0.75 4.49 4.35 1i2gA1 SER 64 HB2 0.03 0.07 0.08 -0.04 3.95 4.10 1i2gA1 SER 64 HB3 0.03 0.00 0.07 -0.04 3.93 3.99 1i2gA1 GLY 65 H 0.11 0.36 -0.46 -0.55 8.43 7.89 1i2gA1 GLY 65 HA2 0.10 0.01 0.27 -0.51 4.01 3.88 1i2gA1 GLY 65 HA3 0.06 0.16 0.68 -0.51 4.01 4.40 1i2gA1 ASP 66 H 0.06 -0.08 -0.44 -0.55 8.40 7.39 1i2gA1 ASP 66 HA 0.05 0.13 0.48 -0.75 4.63 4.53 1i2gA1 ASP 66 HB2 0.04 -0.11 -0.07 -0.04 2.71 2.53 1i2gA1 ASP 66 HB3 0.04 0.11 -0.06 -0.04 2.70 2.75 1i2gA1 VAL 67 H 0.07 0.14 0.11 -0.55 8.24 8.01 1i2gA1 VAL 67 HA 0.16 0.06 0.58 -0.75 4.13 4.18 1i2gA1 VAL 67 HB 0.11 -0.03 0.09 -0.04 2.12 2.25 1i2gA1 VAL 67 HG13 0.31 0.06 -0.05 -0.04 0.97 1.25 1i2gA1 VAL 67 HG23 0.10 0.01 -0.03 -0.04 0.95 0.99 1i2gA1 TYR 68 H 0.21 0.18 0.13 -0.55 8.29 8.26 1i2gA1 TYR 68 HA -0.08 -0.04 0.38 -0.75 4.56 4.06 1i2gA1 TYR 68 HB2 -0.48 0.06 0.04 -0.04 3.06 2.63 1i2gA1 TYR 68 HB3 -0.89 0.08 0.09 -0.04 2.98 2.22 1i2gA1 TYR 68 HD2 -0.62 0.07 -0.13 -0.04 7.15 6.42 1i2gA1 TYR 68 HE2 -0.01 0.14 -0.50 -0.04 6.85 6.44 1i2gA1 SER 69 H -0.54 -0.01 0.11 -0.55 8.46 7.48 1i2gA1 SER 69 HA -0.06 0.26 0.77 -0.75 4.49 4.70 1i2gA1 SER 69 HB2 -0.04 0.01 0.15 -0.04 3.95 4.04 1i2gA1 SER 69 HB3 -0.01 0.11 -0.17 -0.04 3.93 3.83 1i2gA1 GLY 70 H -1.89 0.06 -0.04 -0.55 8.43 6.02 1i2gA1 GLY 70 HA2 -0.22 -0.02 0.18 -0.51 4.01 3.45 1i2gA1 GLY 70 HA3 -0.18 0.32 1.05 -0.51 4.01 4.69 1i2gA1 GLY 71 H -0.19 0.06 -0.05 -0.55 8.43 7.70 1i2gA1 GLY 71 HA2 0.04 0.13 0.58 -0.51 4.01 4.25 1i2gA1 GLY 71 HA3 0.02 -0.03 0.41 -0.51 4.01 3.90 1i2gA1 SER 72 H 0.08 0.09 0.12 -0.55 8.46 8.20 1i2gA1 SER 72 HA 0.11 0.15 0.56 -0.75 4.49 4.55 1i2gA1 SER 72 HB2 0.05 0.04 0.15 -0.04 3.95 4.15 1i2gA1 SER 72 HB3 0.06 -0.02 0.17 -0.04 3.93 4.09 1i2gA1 PRO 73 HA -0.33 0.04 0.47 -0.51 4.44 4.11 1i2gA1 PRO 73 HB2 -0.39 0.08 -0.02 -0.04 2.28 1.91 1i2gA1 PRO 73 HB3 -0.42 0.01 0.06 -0.04 2.02 1.63 1i2gA1 PRO 73 HG2 0.03 0.13 0.07 -0.04 2.03 2.22 1i2gA1 PRO 73 HG3 0.17 0.04 0.06 -0.04 2.03 2.25 1i2gA1 PRO 73 HD2 0.09 0.01 0.27 -0.04 3.68 4.01 1i2gA1 PRO 73 HD3 0.17 0.28 0.28 -0.04 3.65 4.34 1i2gA1 GLY 74 H 0.01 0.02 -0.19 -0.55 8.43 7.72 1i2gA1 GLY 74 HA2 0.02 0.00 0.29 -0.51 4.01 3.82 1i2gA1 GLY 74 HA3 -0.01 0.05 0.53 -0.51 4.01 4.07 1i2gA1 ALA 75 H 0.04 0.05 0.22 -0.55 8.40 8.16 1i2gA1 ALA 75 HA 0.17 0.30 0.79 -0.75 4.34 4.84 1i2gA1 ALA 75 HB3 0.09 -0.05 0.10 -0.04 1.41 1.51 1i2gA1 ASP 76 H 0.00 0.07 0.14 -0.55 8.40 8.07 1i2gA1 ASP 76 HA 0.00 0.25 1.01 -0.75 4.63 5.14 1i2gA1 ASP 76 HB2 0.01 0.23 0.16 -0.04 2.71 3.06 1i2gA1 ASP 76 HB3 -0.01 0.04 0.05 -0.04 2.70 2.74 1i2gA1 ARG 77 H -0.14 0.68 0.39 -0.55 8.46 8.84 1i2gA1 ARG 77 HA -0.26 0.17 0.96 -0.75 4.34 4.46 1i2gA1 ARG 77 HB2 -0.38 -0.11 -0.10 -0.04 1.90 1.27 1i2gA1 ARG 77 HB3 -0.29 0.02 -0.09 -0.04 1.80 1.40 1i2gA1 ARG 77 HG2 -0.02 -0.03 -0.62 -0.04 1.67 0.96 1i2gA1 ARG 77 HG3 -0.10 -0.02 -0.24 -0.04 1.67 1.27 1i2gA1 ARG 77 HD2 -0.33 -0.06 -0.34 -0.04 3.22 2.45 1i2gA1 ARG 77 HD3 -0.39 0.10 -0.28 -0.04 3.22 2.61 1i2gA1 VAL 78 H -0.11 0.80 0.35 -0.55 8.24 8.73 1i2gA1 VAL 78 HA -0.23 0.16 1.12 -0.75 4.13 4.42 1i2gA1 VAL 78 HB -0.07 0.03 0.09 -0.04 2.12 2.13 1i2gA1 VAL 78 HG13 -0.18 -0.01 -0.02 -0.04 0.97 0.72 1i2gA1 VAL 78 HG23 0.25 0.04 -0.09 -0.04 0.95 1.11 1i2gA1 VAL 79 H -0.27 0.67 0.36 -0.55 8.24 8.45 1i2gA1 VAL 79 HA -0.30 0.44 1.13 -0.75 4.13 4.65 1i2gA1 VAL 79 HB -0.61 -0.12 0.12 -0.04 2.12 1.47 1i2gA1 VAL 79 HG13 -0.46 0.01 -0.13 -0.04 0.97 0.35 1i2gA1 VAL 79 HG23 -0.67 -0.01 -0.24 -0.04 0.95 -0.02 1i2gA1 PHE 80 H -0.49 0.59 0.34 -0.55 8.34 8.23 1i2gA1 PHE 80 HA -0.09 0.16 1.04 -0.75 4.62 4.97 1i2gA1 PHE 80 HB2 -0.05 0.02 0.02 -0.04 3.15 3.10 1i2gA1 PHE 80 HB3 -0.08 -0.07 -0.11 -0.04 3.06 2.76 1i2gA1 PHE 80 HD2 0.07 0.08 -0.22 -0.04 7.28 7.16 1i2gA1 PHE 80 HE2 -0.09 0.01 -0.18 -0.04 7.38 7.08 1i2gA1 PHE 80 HZ -0.11 0.13 -0.36 -0.04 7.32 6.94 1i2gA1 ASN 81 H 0.18 0.31 0.24 -0.55 8.53 8.72 1i2gA1 ASN 81 HA 0.11 0.38 1.16 -0.75 4.76 5.66 1i2gA1 ASN 81 HB2 -0.02 0.14 0.18 -0.04 2.88 3.15 1i2gA1 ASN 81 HB3 0.14 0.00 -0.02 -0.04 2.79 2.87 1i2gA1 ASN 81 HD21 0.04 -0.08 -0.04 -0.04 7.03 6.92 1i2gA1 ASN 81 HD22 0.05 0.45 -0.01 -0.04 7.74 8.20 1i2gA1 GLU 82 H 0.11 0.35 0.10 -0.55 8.60 8.61 1i2gA1 GLU 82 HA 0.35 0.12 0.37 -0.75 4.29 4.38 1i2gA1 GLU 82 HB2 0.15 0.07 0.11 -0.04 2.09 2.38 1i2gA1 GLU 82 HB3 0.11 0.00 -0.01 -0.04 1.99 2.06 1i2gA1 GLU 82 HG2 0.14 0.00 0.03 -0.04 2.34 2.47 1i2gA1 GLU 82 HG3 0.18 0.00 0.05 -0.04 2.34 2.53 1i2gA1 ASN 83 H 0.09 0.04 -0.28 -0.55 8.53 7.83 1i2gA1 ASN 83 HA 0.06 0.24 0.68 -0.75 4.76 4.99 1i2gA1 ASN 83 HB2 0.02 -0.06 -0.01 -0.04 2.88 2.78 1i2gA1 ASN 83 HB3 0.01 0.04 0.12 -0.04 2.79 2.91 1i2gA1 ASN 83 HD21 0.03 0.04 -0.03 -0.04 7.03 7.02 1i2gA1 ASN 83 HD22 0.02 -0.04 -0.02 -0.04 7.74 7.67 1i2gA1 ASN 84 H 0.00 0.38 -0.50 -0.55 8.53 7.87 1i2gA1 ASN 84 HA -0.50 0.08 0.22 -0.75 4.76 3.81 1i2gA1 ASN 84 HB2 -1.09 0.03 -0.18 -0.04 2.88 1.60 1i2gA1 ASN 84 HB3 -0.36 0.15 0.09 -0.04 2.79 2.63 1i2gA1 ASN 84 HD21 -0.31 -0.04 -0.01 -0.04 7.03 6.63 1i2gA1 ASN 84 HD22 -0.31 0.02 0.01 -0.04 7.74 7.42 1i2gA1 GLN 85 H -0.01 -0.04 -0.20 -0.55 8.47 7.68 1i2gA1 GLN 85 HA -0.06 0.21 0.82 -0.75 4.36 4.58 1i2gA1 GLN 85 HB2 0.02 -0.10 -0.05 -0.04 2.15 1.98 1i2gA1 GLN 85 HB3 -0.01 0.08 -0.06 -0.04 2.02 1.99 1i2gA1 GLN 85 HG2 -0.03 0.07 -0.09 -0.04 2.40 2.32 1i2gA1 GLN 85 HG3 -0.02 0.03 -0.30 -0.04 2.39 2.07 1i2gA1 GLN 85 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 1i2gA1 GLN 85 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.65 1i2gA1 LEU 86 H -0.04 0.17 0.11 -0.55 8.37 8.06 1i2gA1 LEU 86 HA -0.04 0.13 0.72 -0.75 4.35 4.42 1i2gA1 LEU 86 HB2 -0.06 0.01 0.06 -0.04 1.64 1.61 1i2gA1 LEU 86 HB3 -0.04 -0.00 0.14 -0.04 1.64 1.69 1i2gA1 LEU 86 HG -0.15 -0.02 -0.28 -0.04 1.64 1.16 1i2gA1 LEU 86 HD13 -0.15 0.04 -0.00 -0.04 0.93 0.78 1i2gA1 LEU 86 HD23 -0.10 -0.01 -0.09 -0.04 0.89 0.65 1i2gA1 ALA 87 H -0.20 0.71 0.41 -0.55 8.40 8.77 1i2gA1 ALA 87 HA -0.24 0.05 0.65 -0.75 4.34 4.04 1i2gA1 ALA 87 HB3 -0.84 -0.01 -0.10 -0.04 1.41 0.43 1i2gA1 GLY 88 H -0.38 0.38 0.28 -0.55 8.43 8.16 1i2gA1 GLY 88 HA2 -0.17 0.10 0.30 -0.51 4.01 3.73 1i2gA1 GLY 88 HA3 -0.22 0.08 0.39 -0.51 4.01 3.75 1i2gA1 VAL 89 H -0.20 0.30 0.18 -0.55 8.24 7.97 1i2gA1 VAL 89 HA -0.31 0.27 1.05 -0.75 4.13 4.39 1i2gA1 VAL 89 HB -0.28 -0.02 0.13 -0.04 2.12 1.91 1i2gA1 VAL 89 HG13 -0.25 0.01 -0.07 -0.04 0.97 0.62 1i2gA1 VAL 89 HG23 -0.84 -0.01 -0.13 -0.04 0.95 -0.07 1i2gA1 ILE 90 H -0.27 0.57 0.28 -0.55 8.25 8.27 1i2gA1 ILE 90 HA -0.14 0.15 1.09 -0.75 4.18 4.53 1i2gA1 ILE 90 HB -0.10 0.04 0.01 -0.04 1.89 1.79 1i2gA1 ILE 90 HG12 -0.51 0.00 -0.13 -0.04 1.49 0.82 1i2gA1 ILE 90 HG13 -0.61 0.03 -0.24 -0.04 1.21 0.34 1i2gA1 ILE 90 HG23 -0.44 -0.03 -0.33 -0.04 0.93 0.09 1i2gA1 ILE 90 HD13 -1.15 -0.01 -0.18 -0.04 0.88 -0.49 1i2gA1 THR 91 H 0.13 0.65 0.35 -0.55 8.28 8.87 1i2gA1 THR 91 HA 0.11 0.34 0.86 -0.75 4.39 4.94 1i2gA1 THR 91 HB 0.06 0.01 -0.22 -0.04 4.32 4.13 1i2gA1 THR 91 HG23 0.07 0.05 -0.16 -0.04 1.22 1.14 1i2gA1 HIS 92 H 0.07 0.42 0.27 -0.55 8.41 8.63 1i2gA1 HIS 92 HA -0.10 0.34 0.68 -0.75 4.63 4.80 1i2gA1 HIS 92 HB2 -0.05 -0.14 0.14 -0.04 3.26 3.17 1i2gA1 HIS 92 HB3 -0.09 0.05 0.05 -0.04 3.20 3.17 1i2gA1 HIS 92 HD2 -0.06 0.01 0.03 -0.04 6.97 6.90 1i2gA1 HIS 92 HE1 -0.92 0.22 -0.12 -0.04 7.75 6.88 1i2gA1 THR 93 H 0.10 -0.04 -0.14 -0.55 8.28 7.65 1i2gA1 THR 93 HA 0.06 0.05 0.45 -0.75 4.39 4.20 1i2gA1 THR 93 HB 0.06 -0.02 -0.05 -0.04 4.32 4.26 1i2gA1 THR 93 HG23 0.03 -0.00 -0.08 -0.04 1.22 1.13 1i2gA1 GLY 94 H 0.04 0.14 0.18 -0.55 8.43 8.24 1i2gA1 GLY 94 HA2 0.03 -0.02 0.30 -0.51 4.01 3.82 1i2gA1 GLY 94 HA3 0.05 0.08 0.46 -0.51 4.01 4.09 1i2gA1 ALA 95 H 0.06 0.46 -0.32 -0.55 8.40 8.05 1i2gA1 ALA 95 HA 0.06 0.10 0.76 -0.75 4.34 4.51 1i2gA1 ALA 95 HB3 0.10 0.03 -0.34 -0.04 1.41 1.16 1i2gA1 SER 96 H 0.03 0.10 0.05 -0.55 8.46 8.10 1i2gA1 SER 96 HA 0.00 0.07 0.52 -0.75 4.49 4.33 1i2gA1 SER 96 HB2 0.01 0.03 0.07 -0.04 3.95 4.01 1i2gA1 SER 96 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 1i2gA1 GLY 97 H -0.03 0.10 0.17 -0.55 8.43 8.12 1i2gA1 GLY 97 HA2 -0.06 0.03 0.36 -0.51 4.01 3.83 1i2gA1 GLY 97 HA3 -0.04 -0.04 0.38 -0.51 4.01 3.80 1i2gA1 ASN 98 H -0.06 0.08 0.16 -0.55 8.53 8.17 1i2gA1 ASN 98 HA -0.39 0.23 0.82 -0.75 4.76 4.67 1i2gA1 ASN 98 HB2 -0.08 -0.06 0.06 -0.04 2.88 2.76 1i2gA1 ASN 98 HB3 -0.01 -0.02 0.08 -0.04 2.79 2.80 1i2gA1 ASN 98 HD21 -0.22 -0.01 0.00 -0.04 7.03 6.75 1i2gA1 ASN 98 HD22 -0.31 0.01 -0.03 -0.04 7.74 7.36 1i2gA1 ASN 99 H -0.01 0.47 -0.20 -0.55 8.53 8.25 1i2gA1 ASN 99 HA 0.11 -0.01 0.48 -0.75 4.76 4.59 1i2gA1 ASN 99 HB2 0.05 0.09 -0.02 -0.04 2.88 2.97 1i2gA1 ASN 99 HB3 0.10 0.02 0.06 -0.04 2.79 2.93 1i2gA1 ASN 99 HD21 0.01 -0.06 -0.03 -0.04 7.03 6.91 1i2gA1 ASN 99 HD22 0.02 0.06 0.04 -0.04 7.74 7.82 1i2gA1 PHE 100 H 0.32 0.11 0.16 -0.55 8.34 8.37 1i2gA1 PHE 100 HA 0.12 0.36 0.80 -0.75 4.62 5.15 1i2gA1 PHE 100 HB2 0.34 -0.13 -0.03 -0.04 3.15 3.29 1i2gA1 PHE 100 HB3 0.23 -0.02 -0.08 -0.04 3.06 3.15 1i2gA1 PHE 100 HD2 0.03 -0.09 -0.23 -0.04 7.28 6.95 1i2gA1 PHE 100 HE2 -0.09 0.02 -0.15 -0.04 7.38 7.12 1i2gA1 PHE 100 HZ 0.02 0.01 -0.14 -0.04 7.32 7.17 1i2gA1 VAL 101 H 0.30 0.64 0.33 -0.55 8.24 8.95 1i2gA1 VAL 101 HA 0.40 0.11 0.69 -0.75 4.13 4.58 1i2gA1 VAL 101 HB 0.13 0.02 0.07 -0.04 2.12 2.29 1i2gA1 VAL 101 HG13 0.14 0.00 -0.19 -0.04 0.97 0.89 1i2gA1 VAL 101 HG23 0.11 0.01 -0.17 -0.04 0.95 0.85 1i2gA1 GLU 102 H 0.03 0.13 0.12 -0.55 8.60 8.33 1i2gA1 GLU 102 HA -0.27 0.05 0.77 -0.75 4.29 4.09 1i2gA1 GLU 102 HB2 -0.11 -0.02 0.10 -0.04 2.09 2.02 1i2gA1 GLU 102 HB3 -0.16 0.20 0.10 -0.04 1.99 2.09 1i2gA1 GLU 102 HG2 -0.95 -0.03 -0.02 -0.04 2.34 1.29 1i2gA1 GLU 102 HG3 -0.97 -0.05 0.00 -0.04 2.34 1.28 1i2gA1 CYS 103 H -0.07 0.59 0.38 -0.55 8.50 8.85 1i2gA1 CYS 103 HA 0.04 0.11 0.66 -0.75 4.58 4.64 1i2gA1 CYS 103 HB2 0.06 0.01 -0.01 -0.04 2.97 2.99 1i2gA1 CYS 103 HB3 0.12 -0.09 -0.35 -0.04 2.97 2.61 1i2gA1 THR 104 H 0.05 0.39 0.20 -0.55 8.28 8.37 1i2gA1 THR 104 HA 0.03 0.25 0.66 -0.75 4.39 4.58 1i2gA1 THR 104 HB 0.01 0.02 0.08 -0.04 4.32 4.39 1i2gA1 THR 104 HG23 0.02 0.02 -0.04 -0.04 1.22 1.19