============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 4 0.840 65.823 72.486 -21.410 -99.200 -91.000 PHE 9 1.000 78.017 72.555 -20.730 -99.200 -91.000 TRP 38 1.040 77.894 79.716 -23.056 -99.200 -91.000 TRP6 38 1.020 75.714 78.866 -23.367 -99.200 -91.000 TYR 39 0.840 77.476 86.284 -27.909 -99.200 -91.000 TRP 40 1.040 79.635 88.041 -19.741 -99.200 -91.000 TRP6 40 1.020 79.948 90.218 -18.843 -99.200 -91.000 PHE 55 1.000 74.766 91.430 -9.107 -99.200 -91.000 TYR 74 0.840 67.991 91.113 -4.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2retG1 THR 30 HA 0.10 0.01 0.23 -0.75 4.39 3.98 2retG1 THR 30 HB 0.03 0.04 0.07 -0.04 4.32 4.42 2retG1 THR 30 HG23 0.03 -0.00 0.06 -0.04 1.22 1.27 2retG1 VAL 31 H 0.05 0.20 0.13 -0.55 8.24 8.07 2retG1 VAL 31 HA 0.03 0.10 0.47 -0.75 4.13 3.98 2retG1 VAL 31 HB 0.03 0.02 0.12 -0.04 2.12 2.24 2retG1 VAL 31 HG13 0.04 0.02 0.03 -0.04 0.97 1.01 2retG1 VAL 31 HG23 0.01 0.02 -0.00 -0.04 0.95 0.94 2retG1 GLY 32 H 0.07 0.16 -0.10 -0.55 8.43 8.02 2retG1 GLY 32 HA2 0.08 0.09 0.39 -0.51 4.01 4.06 2retG1 GLY 32 HA3 0.08 0.06 0.27 -0.51 4.01 3.91 2retG1 TYR 33 H 0.20 0.13 -0.27 -0.55 8.29 7.80 2retG1 TYR 33 HA 0.05 0.08 0.53 -0.75 4.56 4.46 2retG1 TYR 33 HB2 0.03 -0.01 0.07 -0.04 3.06 3.11 2retG1 TYR 33 HB3 0.02 0.05 0.11 -0.04 2.98 3.12 2retG1 TYR 33 HD2 0.02 0.03 0.01 -0.04 7.15 7.17 2retG1 TYR 33 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 2retG1 LEU 34 H 0.05 0.42 -0.09 -0.55 8.37 8.20 2retG1 LEU 34 HA -0.46 0.01 0.45 -0.75 4.35 3.60 2retG1 LEU 34 HB2 -0.05 0.03 0.19 -0.04 1.64 1.77 2retG1 LEU 34 HB3 -0.12 -0.01 0.02 -0.04 1.64 1.49 2retG1 LEU 34 HG 0.12 0.30 0.06 -0.04 1.64 2.08 2retG1 LEU 34 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 2retG1 LEU 34 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.79 2retG1 GLU 35 H -0.08 0.54 -0.17 -0.55 8.60 8.34 2retG1 GLU 35 HA -0.47 0.04 0.51 -0.75 4.29 3.62 2retG1 GLU 35 HB2 0.05 0.07 0.16 -0.04 2.09 2.33 2retG1 GLU 35 HB3 0.11 0.00 -0.03 -0.04 1.99 2.03 2retG1 GLU 35 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.28 2retG1 GLU 35 HG3 -0.05 0.02 0.06 -0.04 2.34 2.32 2retG1 GLN 36 H 0.03 0.33 -0.11 -0.55 8.47 8.17 2retG1 GLN 36 HA 0.46 0.02 0.44 -0.75 4.36 4.53 2retG1 GLN 36 HB2 0.11 0.09 0.18 -0.04 2.15 2.48 2retG1 GLN 36 HB3 0.33 -0.07 0.03 -0.04 2.02 2.27 2retG1 GLN 36 HG2 0.19 0.14 0.16 -0.04 2.40 2.85 2retG1 GLN 36 HG3 0.18 -0.09 0.05 -0.04 2.39 2.49 2retG1 GLN 36 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.95 2retG1 GLN 36 HE22 0.29 0.01 -0.02 -0.04 7.69 7.93 2retG1 LYS 37 H -0.25 0.48 -0.22 -0.55 8.42 7.88 2retG1 LYS 37 HA -0.14 -0.01 0.22 -0.75 4.32 3.63 2retG1 LYS 37 HB2 -0.57 0.11 0.12 -0.04 1.87 1.50 2retG1 LYS 37 HB3 -0.31 0.08 0.13 -0.04 1.79 1.65 2retG1 LYS 37 HG2 -0.15 -0.03 0.06 -0.04 1.46 1.30 2retG1 LYS 37 HG3 -0.15 0.02 0.04 -0.04 1.46 1.32 2retG1 LYS 37 HD2 -0.05 -0.02 0.02 -0.04 1.69 1.59 2retG1 LYS 37 HD3 -0.79 -0.02 -0.02 -0.04 1.68 0.82 2retG1 LYS 37 HE2 -0.15 -0.05 0.01 -0.04 2.99 2.76 2retG1 LYS 37 HE3 -0.19 0.06 0.04 -0.04 2.99 2.86 2retG1 PHE 39 HA -0.20 -0.11 0.28 -0.75 4.62 3.84 2retG1 PHE 39 HB2 0.07 0.02 0.02 -0.04 3.15 3.22 2retG1 PHE 39 HB3 -0.04 -0.05 -0.06 -0.04 3.06 2.87 2retG1 PHE 39 HD2 0.11 -0.02 -0.03 -0.04 7.28 7.29 2retG1 PHE 39 HE2 0.05 -0.06 0.01 -0.04 7.38 7.34 2retG1 PHE 39 HZ 0.04 -0.06 0.02 -0.04 7.32 7.27 2retG1 ALA 40 H -0.55 0.68 -0.38 -0.55 8.40 7.60 2retG1 ALA 40 HA -1.18 -0.02 0.51 -0.75 4.34 2.90 2retG1 ALA 40 HB3 -0.34 -0.03 0.03 -0.04 1.41 1.03 2retG1 ALA 41 H -0.23 0.60 0.20 -0.55 8.40 8.42 2retG1 ALA 41 HA -0.12 -0.03 0.23 -0.75 4.34 3.67 2retG1 ALA 41 HB3 -0.11 0.00 0.07 -0.04 1.41 1.33 2retG1 VAL 43 HA -0.12 -0.11 0.26 -0.75 4.13 3.42 2retG1 VAL 43 HB -0.26 0.15 0.07 -0.04 2.12 2.03 2retG1 VAL 43 HG13 0.11 -0.03 -0.20 -0.04 0.97 0.81 2retG1 VAL 43 HG23 -0.30 0.04 0.01 -0.04 0.95 0.66 2retG1 ALA 44 H -0.13 0.62 -0.68 -0.55 8.40 7.66 2retG1 ALA 44 HA -0.05 -0.03 0.31 -0.75 4.34 3.82 2retG1 ALA 44 HB3 -0.05 0.01 -0.03 -0.04 1.41 1.31 2retG1 ASP 45 H -0.08 0.54 0.20 -0.55 8.40 8.52 2retG1 ASP 45 HA -0.05 0.03 0.40 -0.75 4.63 4.27 2retG1 ASP 45 HB2 -0.06 -0.01 -0.03 -0.04 2.71 2.57 2retG1 ASP 45 HB3 -0.05 -0.03 -0.07 -0.04 2.70 2.51 2retG1 ASN 46 H -0.10 0.10 -0.35 -0.55 8.53 7.62 2retG1 ASN 46 HA -0.09 0.00 0.43 -0.75 4.76 4.34 2retG1 ASN 46 HB2 -0.14 0.14 0.07 -0.04 2.88 2.91 2retG1 ASN 46 HB3 -0.12 -0.06 -0.04 -0.04 2.79 2.53 2retG1 ASN 46 HD21 -0.05 -0.07 -0.02 -0.04 7.03 6.85 2retG1 ASN 46 HD22 -0.06 0.02 0.00 -0.04 7.74 7.65 2retG1 GLN 47 H -0.22 0.47 -0.24 -0.55 8.47 7.94 2retG1 GLN 47 HA -0.45 0.05 0.33 -0.75 4.36 3.54 2retG1 GLN 47 HB2 -0.35 0.07 0.07 -0.04 2.15 1.89 2retG1 GLN 47 HB3 -0.85 -0.08 0.01 -0.04 2.02 1.06 2retG1 GLN 47 HG2 -0.51 0.25 -0.06 -0.04 2.40 2.04 2retG1 GLN 47 HG3 -1.62 -0.14 -0.14 -0.04 2.39 0.46 2retG1 GLN 47 HE21 -0.25 -0.05 -0.14 -0.04 6.97 6.49 2retG1 GLN 47 HE22 -0.30 0.01 -0.14 -0.04 7.69 7.22 2retG1 ALA 49 HA -0.02 -0.13 0.13 -0.75 4.34 3.57 2retG1 ALA 49 HB3 -0.05 -0.01 0.08 -0.04 1.41 1.39 2retG1 VAL 51 HA -0.23 -0.07 0.10 -0.75 4.13 3.16 2retG1 VAL 51 HB -0.55 0.02 -0.14 -0.04 2.12 1.41 2retG1 VAL 51 HG13 -0.97 -0.04 -0.08 -0.04 0.97 -0.15 2retG1 VAL 51 HG23 -0.37 0.08 0.01 -0.04 0.95 0.63 2retG1 LEU 53 HA -0.02 -0.13 0.36 -0.75 4.35 3.80 2retG1 LEU 53 HB2 -0.05 0.09 -0.12 -0.04 1.64 1.52 2retG1 LEU 53 HB3 -0.03 -0.10 -0.14 -0.04 1.64 1.32 2retG1 LEU 53 HG -0.04 0.14 0.07 -0.04 1.64 1.78 2retG1 LEU 53 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.78 2retG1 LEU 53 HD23 -0.02 -0.04 0.05 -0.04 0.89 0.84 2retG1 ASN 54 H -0.07 0.45 -0.31 -0.55 8.53 8.06 2retG1 ASN 54 HA -0.03 0.05 0.80 -0.75 4.76 4.83 2retG1 ASN 54 HB2 -0.03 -0.00 -0.17 -0.04 2.88 2.64 2retG1 ASN 54 HB3 -0.04 0.02 0.19 -0.04 2.79 2.92 2retG1 ASN 54 HD21 -0.01 -0.06 0.02 -0.04 7.03 6.93 2retG1 ASN 54 HD22 -0.02 0.02 -0.00 -0.04 7.74 7.70 2retG1 PRO 55 HA -0.11 0.19 0.43 -0.51 4.44 4.45 2retG1 PRO 55 HB2 0.00 -0.05 -0.01 -0.04 2.28 2.18 2retG1 PRO 55 HB3 -0.06 0.13 -0.07 -0.04 2.02 1.98 2retG1 PRO 55 HG2 0.01 -0.03 -0.14 -0.04 2.03 1.83 2retG1 PRO 55 HG3 0.01 0.03 -0.12 -0.04 2.03 1.91 2retG1 PRO 55 HD2 -0.01 -0.01 0.06 -0.04 3.68 3.67 2retG1 PRO 55 HD3 -0.03 0.26 -0.24 -0.04 3.65 3.60 2retG1 LYS 56 H -0.02 0.08 -0.24 -0.55 8.42 7.68 2retG1 LYS 56 HA 0.00 0.14 0.61 -0.75 4.32 4.32 2retG1 ASN 57 H -0.02 0.10 -0.17 -0.55 8.53 7.90 2retG1 ASN 57 HA -0.01 0.13 0.64 -0.75 4.76 4.77 2retG1 ASN 57 HB2 -0.02 0.09 0.15 -0.04 2.88 3.06 2retG1 ASN 57 HB3 -0.01 -0.01 0.10 -0.04 2.79 2.83 2retG1 ASN 57 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 2retG1 ASN 57 HD22 -0.01 0.06 0.02 -0.04 7.74 7.77 2retG1 LEU 58 H -0.02 0.36 -0.73 -0.55 8.37 7.43 2retG1 LEU 58 HA -0.09 0.12 0.60 -0.75 4.35 4.22 2retG1 LEU 58 HB2 -0.04 0.29 0.01 -0.04 1.64 1.86 2retG1 LEU 58 HB3 -0.01 -0.08 0.08 -0.04 1.64 1.59 2retG1 LEU 58 HG 0.02 -0.05 -0.08 -0.04 1.64 1.49 2retG1 LEU 58 HD13 -0.11 -0.02 -0.16 -0.04 0.93 0.60 2retG1 LEU 58 HD23 -0.24 0.01 -0.08 -0.04 0.89 0.54 2retG1 LYS 59 H -0.03 0.32 0.15 -0.55 8.42 8.31 2retG1 LYS 59 HA 0.01 0.09 0.77 -0.75 4.32 4.44 2retG1 LYS 59 HB2 0.01 -0.00 0.07 -0.04 1.87 1.91 2retG1 LYS 59 HB3 0.00 -0.02 -0.17 -0.04 1.79 1.57 2retG1 LYS 59 HG2 0.00 0.10 -0.04 -0.04 1.46 1.48 2retG1 LYS 59 HG3 0.03 0.06 -0.28 -0.04 1.46 1.23 2retG1 LYS 59 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.54 2retG1 LYS 59 HD3 0.01 0.01 -0.03 -0.04 1.68 1.62 2retG1 LYS 59 HE2 0.02 0.06 0.01 -0.04 2.99 3.04 2retG1 LYS 59 HE3 0.02 -0.08 0.00 -0.04 2.99 2.88 2retG1 ALA 60 H 0.02 0.05 0.17 -0.55 8.40 8.09 2retG1 ALA 60 HA 0.06 0.37 0.80 -0.75 4.34 4.81 2retG1 ALA 60 HB3 0.03 -0.03 0.20 -0.04 1.41 1.58 2retG1 SER 61 H 0.12 0.42 0.46 -0.55 8.46 8.92 2retG1 SER 61 HA 0.04 0.07 0.45 -0.75 4.49 4.30 2retG1 SER 61 HB2 0.16 -0.05 0.18 -0.04 3.95 4.20 2retG1 SER 61 HB3 0.09 0.06 -0.01 -0.04 3.93 4.03 2retG1 ASN 62 H -0.11 0.25 0.25 -0.55 8.53 8.38 2retG1 ASN 62 HA -0.59 0.16 0.60 -0.75 4.76 4.17 2retG1 ASN 62 HB2 -0.28 0.13 0.26 -0.04 2.88 2.95 2retG1 ASN 62 HB3 -0.10 0.05 0.08 -0.04 2.79 2.77 2retG1 ASN 62 HD21 -0.06 -0.03 -0.05 -0.04 7.03 6.85 2retG1 ASN 62 HD22 -0.05 -0.02 -0.28 -0.04 7.74 7.35 2retG1 GLY 63 H -1.57 0.66 0.33 -0.55 8.43 7.29 2retG1 GLY 63 HA2 -0.51 0.02 0.33 -0.51 4.01 3.34 2retG1 GLY 63 HA3 -0.94 0.06 0.52 -0.51 4.01 3.14 2retG1 GLU 64 H -0.15 0.24 0.23 -0.55 8.60 8.37 2retG1 GLU 64 HA -0.26 0.42 1.08 -0.75 4.29 4.77 2retG1 GLU 64 HB2 -0.09 -0.05 0.07 -0.04 2.09 1.98 2retG1 GLU 64 HB3 -0.25 -0.01 -0.05 -0.04 1.99 1.65 2retG1 GLU 64 HG2 -0.36 0.08 -0.19 -0.04 2.34 1.83 2retG1 GLU 64 HG3 -0.13 -0.09 -0.26 -0.04 2.34 1.82 2retG1 GLU 65 H 0.13 0.63 0.36 -0.55 8.60 9.17 2retG1 GLU 65 HA 0.17 0.12 0.88 -0.75 4.29 4.70 2retG1 GLU 65 HB2 0.32 0.03 -0.10 -0.04 2.09 2.31 2retG1 GLU 65 HB3 0.29 -0.00 0.06 -0.04 1.99 2.29 2retG1 GLU 65 HG2 0.12 0.06 -0.31 -0.04 2.34 2.17 2retG1 GLU 65 HG3 0.10 -0.04 0.06 -0.04 2.34 2.41 2retG1 GLU 66 H 0.07 0.14 0.11 -0.55 8.60 8.38 2retG1 GLU 66 HA 0.06 0.25 0.79 -0.75 4.29 4.64 2retG1 GLU 66 HB2 0.01 -0.02 0.04 -0.04 2.09 2.08 2retG1 GLU 66 HB3 0.03 -0.00 0.11 -0.04 1.99 2.08 2retG1 GLU 66 HG2 -0.00 -0.03 -0.11 -0.04 2.34 2.15 2retG1 GLU 66 HG3 0.00 -0.04 -0.23 -0.04 2.34 2.03 2retG1 LEU 67 H 0.21 0.70 0.22 -0.55 8.37 8.95 2retG1 LEU 67 HA 0.03 0.01 0.62 -0.75 4.35 4.25 2retG1 LEU 67 HB2 0.10 0.06 -0.25 -0.04 1.64 1.51 2retG1 LEU 67 HB3 0.22 0.08 0.01 -0.04 1.64 1.91 2retG1 LEU 67 HG -0.05 -0.14 0.08 -0.04 1.64 1.49 2retG1 LEU 67 HD13 -0.05 0.04 0.01 -0.04 0.93 0.89 2retG1 LEU 67 HD23 -0.12 0.03 -0.13 -0.04 0.89 0.62 2retG1 ALA 68 H -0.10 0.15 0.12 -0.55 8.40 8.02 2retG1 ALA 68 HA -0.19 0.00 0.34 -0.75 4.34 3.73 2retG1 ALA 68 HB3 -0.79 0.07 0.06 -0.04 1.41 0.71 2retG1 GLY 69 H -0.04 0.04 -0.23 -0.55 8.43 7.64 2retG1 GLY 69 HA2 -0.04 -0.03 0.22 -0.51 4.01 3.65 2retG1 GLY 69 HA3 -0.04 0.08 0.35 -0.51 4.01 3.89 2retG1 GLN 70 H -0.03 0.36 -0.49 -0.55 8.47 7.78 2retG1 GLN 70 HA -0.20 0.10 0.89 -0.75 4.36 4.39 2retG1 GLN 70 HB2 -0.16 0.03 -0.11 -0.04 2.15 1.86 2retG1 GLN 70 HB3 -0.40 0.12 -0.01 -0.04 2.02 1.68 2retG1 GLN 70 HG2 -0.97 0.17 -0.16 -0.04 2.40 1.40 2retG1 GLN 70 HG3 -0.38 -0.07 0.06 -0.04 2.39 1.96 2retG1 GLN 70 HE21 -0.56 -0.07 -0.00 -0.04 6.97 6.30 2retG1 GLN 70 HE22 -0.77 0.09 0.03 -0.04 7.69 7.00 2retG1 THR 71 H -0.25 0.12 0.14 -0.55 8.28 7.75 2retG1 THR 71 HA -0.17 0.13 0.75 -0.75 4.39 4.34 2retG1 THR 71 HB -0.20 0.01 0.11 -0.04 4.32 4.20 2retG1 THR 71 HG23 -0.52 -0.00 -0.20 -0.04 1.22 0.46 2retG1 TRP 72 H 0.08 0.72 0.38 -0.55 7.97 8.60 2retG1 TRP 72 HA 0.01 0.22 0.93 -0.75 4.62 5.03 2retG1 TRP 72 HB2 0.06 -0.01 0.15 -0.04 3.23 3.39 2retG1 TRP 72 HB3 0.10 -0.02 -0.02 -0.04 3.23 3.25 2retG1 TRP 72 HD1 -0.00 0.04 0.03 -0.04 7.22 7.25 2retG1 TRP 72 HE1 -0.01 0.18 -0.02 -0.04 10.20 10.31 2retG1 TRP 72 HE3 0.11 0.01 -0.20 -0.04 7.59 7.47 2retG1 TRP 72 HZ2 0.21 0.01 -0.09 -0.04 7.44 7.53 2retG1 TRP 72 HZ3 0.09 -0.10 -0.10 -0.04 7.13 6.98 2retG1 TRP 72 HH2 0.11 -0.08 0.03 -0.04 7.19 7.21 2retG1 TYR 73 H 0.42 0.66 0.24 -0.55 8.29 9.06 2retG1 TYR 73 HA -0.01 0.25 1.04 -0.75 4.56 5.08 2retG1 TYR 73 HB2 0.05 0.09 -0.05 -0.04 3.06 3.11 2retG1 TYR 73 HB3 -0.04 0.03 -0.08 -0.04 2.98 2.85 2retG1 TYR 73 HD2 -0.05 0.11 -0.31 -0.04 7.15 6.85 2retG1 TYR 73 HE2 -0.08 0.09 -0.08 -0.04 6.85 6.74 2retG1 TRP 74 H -0.18 0.44 0.26 -0.55 7.97 7.95 2retG1 TRP 74 HA 0.11 0.34 1.12 -0.75 4.62 5.43 2retG1 TRP 74 HB2 0.05 0.06 0.01 -0.04 3.23 3.30 2retG1 TRP 74 HB3 0.07 -0.03 -0.10 -0.04 3.23 3.12 2retG1 TRP 74 HD1 0.04 -0.02 -0.26 -0.04 7.22 6.95 2retG1 TRP 74 HE1 0.01 0.07 -0.33 -0.04 10.20 9.91 2retG1 TRP 74 HE3 0.03 0.05 -0.52 -0.04 7.59 7.12 2retG1 TRP 74 HZ2 0.00 -0.00 -0.12 -0.04 7.44 7.28 2retG1 TRP 74 HZ3 0.00 -0.00 -0.33 -0.04 7.13 6.76 2retG1 TRP 74 HH2 -0.00 0.02 -0.18 -0.04 7.19 6.99 2retG1 LYS 75 H 0.39 0.56 0.40 -0.55 8.42 9.22 2retG1 LYS 75 HA 0.19 0.20 1.02 -0.75 4.32 4.97 2retG1 LYS 75 HB2 0.12 -0.01 -0.16 -0.04 1.87 1.78 2retG1 LYS 75 HB3 0.14 -0.08 0.07 -0.04 1.79 1.87 2retG1 LYS 75 HG2 0.08 0.04 -0.02 -0.04 1.46 1.51 2retG1 LYS 75 HG3 0.03 0.02 0.10 -0.04 1.46 1.57 2retG1 LYS 75 HD2 0.06 -0.04 -0.06 -0.04 1.69 1.61 2retG1 LYS 75 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.59 2retG1 LYS 75 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 2retG1 LYS 75 HE3 0.05 0.02 -0.12 -0.04 2.99 2.90 2retG1 VAL 76 H 0.29 0.64 0.39 -0.55 8.24 9.01 2retG1 VAL 76 HA 0.19 0.34 1.16 -0.75 4.13 5.07 2retG1 VAL 76 HB 0.19 -0.11 0.26 -0.04 2.12 2.42 2retG1 VAL 76 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 2retG1 VAL 76 HG23 0.15 0.01 -0.07 -0.04 0.95 0.99 2retG1 ALA 77 H 0.15 0.66 0.30 -0.55 8.40 8.96 2retG1 ALA 77 HA 0.07 0.13 0.99 -0.75 4.34 4.78 2retG1 ALA 77 HB3 0.07 -0.01 0.02 -0.04 1.41 1.44 2retG1 PRO 78 HA 0.10 0.24 0.63 -0.51 4.44 4.90 2retG1 PRO 78 HB2 0.04 -0.07 -0.02 -0.04 2.28 2.19 2retG1 PRO 78 HB3 0.04 0.09 0.07 -0.04 2.02 2.17 2retG1 PRO 78 HG2 0.03 -0.04 -0.02 -0.04 2.03 1.96 2retG1 PRO 78 HG3 0.03 0.11 -0.23 -0.04 2.03 1.91 2retG1 PRO 78 HD2 0.04 0.03 0.19 -0.04 3.68 3.91 2retG1 PRO 78 HD3 0.05 0.24 -0.19 -0.04 3.65 3.71 2retG1 VAL 79 H 0.04 0.58 0.23 -0.55 8.24 8.54 2retG1 VAL 79 HA 0.02 0.10 0.81 -0.75 4.13 4.30 2retG1 VAL 79 HB -0.05 -0.08 -0.07 -0.04 2.12 1.88 2retG1 VAL 79 HG13 0.01 0.05 -0.10 -0.04 0.97 0.89 2retG1 VAL 79 HG23 -0.02 0.02 -0.19 -0.04 0.95 0.73 2retG1 ALA 80 H 0.02 0.10 0.08 -0.55 8.40 8.06 2retG1 ALA 80 HA 0.03 0.08 0.55 -0.75 4.34 4.24 2retG1 ALA 80 HB3 0.02 0.00 0.06 -0.04 1.41 1.46 2retG1 THR 81 H 0.04 0.23 0.26 -0.55 8.28 8.26 2retG1 THR 81 HA 0.06 0.14 0.89 -0.75 4.39 4.72 2retG1 THR 81 HB 0.12 -0.01 -0.02 -0.04 4.32 4.36 2retG1 THR 81 HG23 0.07 0.09 0.03 -0.04 1.22 1.37 2retG1 THR 82 H 0.04 0.16 0.10 -0.55 8.28 8.03 2retG1 THR 82 HA 0.02 0.12 0.32 -0.75 4.39 4.09 2retG1 THR 82 HB 0.01 -0.00 0.14 -0.04 4.32 4.43 2retG1 THR 82 HG23 0.01 -0.00 0.09 -0.04 1.22 1.28 2retG1 GLN 83 H 0.03 0.53 -0.65 -0.55 8.47 7.84 2retG1 GLN 83 HA 0.01 0.13 0.63 -0.75 4.36 4.38 2retG1 GLN 83 HB2 0.01 -0.02 0.12 -0.04 2.15 2.22 2retG1 GLN 83 HB3 0.01 0.12 -0.36 -0.04 2.02 1.75 2retG1 GLN 83 HG2 0.03 -0.02 -0.17 -0.04 2.40 2.19 2retG1 GLN 83 HG3 0.03 -0.12 -0.30 -0.04 2.39 1.96 2retG1 GLN 83 HE21 -0.03 0.04 -0.07 -0.04 6.97 6.87 2retG1 GLN 83 HE22 0.00 0.02 -0.09 -0.04 7.69 7.59 2retG1 PRO 84 HA 0.02 0.22 0.68 -0.51 4.44 4.85 2retG1 PRO 84 HB2 0.01 0.05 0.04 -0.04 2.28 2.34 2retG1 PRO 84 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 2retG1 PRO 84 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 2retG1 PRO 84 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 2retG1 PRO 84 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 2retG1 PRO 84 HD3 0.01 0.15 0.23 -0.04 3.65 4.00 2retG1 LEU 85 H 0.02 0.01 -0.12 -0.55 8.37 7.73 2retG1 LEU 85 HA 0.02 0.09 0.20 -0.75 4.35 3.90 2retG1 LEU 85 HB2 0.01 0.01 0.02 -0.04 1.64 1.64 2retG1 LEU 85 HB3 0.01 0.01 0.04 -0.04 1.64 1.65 2retG1 LEU 85 HG 0.01 -0.05 0.09 -0.04 1.64 1.65 2retG1 LEU 85 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 2retG1 LEU 85 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 2retG1 LEU 86 H 0.04 0.01 -0.11 -0.55 8.37 7.77 2retG1 LEU 86 HA 0.07 0.33 1.04 -0.75 4.35 5.04 2retG1 LEU 86 HB2 0.10 -0.09 -0.05 -0.04 1.64 1.56 2retG1 LEU 86 HB3 0.18 0.11 -0.06 -0.04 1.64 1.83 2retG1 LEU 86 HG 0.01 -0.14 -0.14 -0.04 1.64 1.33 2retG1 LEU 86 HD13 -0.07 -0.00 -0.11 -0.04 0.93 0.71 2retG1 LEU 86 HD23 0.03 0.03 -0.31 -0.04 0.89 0.60 2retG1 LYS 87 H 0.10 0.65 0.37 -0.55 8.42 8.98 2retG1 LYS 87 HA 0.08 0.14 0.85 -0.75 4.32 4.63 2retG1 LYS 87 HB2 0.09 -0.02 0.10 -0.04 1.87 2.01 2retG1 LYS 87 HB3 0.08 0.04 0.13 -0.04 1.79 2.00 2retG1 LYS 87 HG2 0.05 0.02 -0.11 -0.04 1.46 1.38 2retG1 LYS 87 HG3 0.05 0.04 -0.06 -0.04 1.46 1.46 2retG1 LYS 87 HD2 0.04 0.01 0.06 -0.04 1.69 1.76 2retG1 LYS 87 HD3 0.03 -0.05 0.03 -0.04 1.68 1.65 2retG1 LYS 87 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 2retG1 LYS 87 HE3 0.03 0.21 0.10 -0.04 2.99 3.29 2retG1 ALA 88 H 0.04 0.29 0.23 -0.55 8.40 8.41 2retG1 ALA 88 HA -0.30 0.35 1.12 -0.75 4.34 4.76 2retG1 ALA 88 HB3 -0.29 -0.01 0.01 -0.04 1.41 1.08 2retG1 PHE 89 H -0.55 0.61 0.35 -0.55 8.34 8.20 2retG1 PHE 89 HA -0.06 0.16 0.38 -0.75 4.62 4.35 2retG1 PHE 89 HB2 -0.03 0.03 -0.11 -0.04 3.15 3.00 2retG1 PHE 89 HB3 -0.04 0.03 -0.07 -0.04 3.06 2.94 2retG1 PHE 89 HD2 -0.05 0.00 -0.40 -0.04 7.28 6.78 2retG1 PHE 89 HE2 -0.05 0.03 -0.27 -0.04 7.38 7.05 2retG1 PHE 89 HZ -0.05 0.06 -0.22 -0.04 7.32 7.07 2retG1 ASP 90 H 0.09 0.61 0.25 -0.55 8.40 8.81 2retG1 ASP 90 HA -0.08 0.31 1.08 -0.75 4.63 5.18 2retG1 ASP 90 HB2 0.04 -0.00 0.13 -0.04 2.71 2.85 2retG1 ASP 90 HB3 0.03 0.00 -0.06 -0.04 2.70 2.62 2retG1 VAL 91 H 0.02 0.73 0.35 -0.55 8.24 8.80 2retG1 VAL 91 HA 0.16 0.34 1.02 -0.75 4.13 4.89 2retG1 VAL 91 HB 0.06 -0.07 0.14 -0.04 2.12 2.21 2retG1 VAL 91 HG13 0.05 0.02 -0.09 -0.04 0.97 0.91 2retG1 VAL 91 HG23 0.26 0.01 -0.12 -0.04 0.95 1.06 2retG1 SER 92 H 0.17 0.65 0.39 -0.55 8.46 9.11 2retG1 SER 92 HA 0.08 0.36 1.16 -0.75 4.49 5.33 2retG1 SER 92 HB2 0.09 -0.01 0.15 -0.04 3.95 4.13 2retG1 SER 92 HB3 0.07 -0.07 -0.04 -0.04 3.93 3.85 2retG1 VAL 93 H 0.11 0.48 0.35 -0.55 8.24 8.62 2retG1 VAL 93 HA 0.26 0.28 0.85 -0.75 4.13 4.77 2retG1 VAL 93 HB 0.04 -0.08 0.09 -0.04 2.12 2.12 2retG1 VAL 93 HG13 0.18 0.00 -0.16 -0.04 0.97 0.96 2retG1 VAL 93 HG23 0.09 0.02 -0.30 -0.04 0.95 0.72 2retG1 ALA 94 H 0.32 0.66 0.30 -0.55 8.40 9.13 2retG1 ALA 94 HA 0.25 0.02 0.97 -0.75 4.34 4.83 2retG1 ALA 94 HB3 0.14 0.01 -0.18 -0.04 1.41 1.34 2retG1 ALA 95 H 0.17 0.16 0.16 -0.55 8.40 8.35 2retG1 ALA 95 HA 0.05 0.20 0.68 -0.75 4.34 4.52 2retG1 ALA 95 HB3 0.03 -0.01 0.13 -0.04 1.41 1.52 2retG1 THR 96 H 0.03 0.16 -0.07 -0.55 8.28 7.86 2retG1 THR 96 HA -0.58 0.25 0.64 -0.75 4.39 3.95 2retG1 THR 96 HB -0.25 -0.04 0.19 -0.04 4.32 4.19 2retG1 THR 96 HG23 -0.07 0.04 -0.17 -0.04 1.22 0.97 2retG1 THR 97 H -0.51 0.13 0.12 -0.55 8.28 7.48 2retG1 THR 97 HA -0.19 0.23 0.54 -0.75 4.39 4.21 2retG1 THR 97 HB -0.13 0.06 0.04 -0.04 4.32 4.25 2retG1 THR 97 HG23 -0.30 0.01 -0.02 -0.04 1.22 0.88 2retG1 GLN 98 H -0.14 -0.11 -0.13 -0.55 8.47 7.54 2retG1 GLN 98 HA -0.04 0.20 0.59 -0.75 4.36 4.36 2retG1 GLN 98 HB2 -0.06 -0.06 0.02 -0.04 2.15 2.02 2retG1 GLN 98 HB3 -0.04 0.03 -0.02 -0.04 2.02 1.96 2retG1 GLN 98 HG2 -0.05 0.05 -0.04 -0.04 2.40 2.32 2retG1 GLN 98 HG3 -0.09 -0.10 -0.10 -0.04 2.39 2.06 2retG1 GLN 98 HE21 -0.04 -0.00 -0.01 -0.04 6.97 6.87 2retG1 GLN 98 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.61 2retG1 ALA 99 H -0.05 -0.16 -0.18 -0.55 8.40 7.47 2retG1 ALA 99 HA 0.01 -0.03 0.19 -0.75 4.34 3.75 2retG1 ALA 99 HB3 0.03 -0.00 0.07 -0.04 1.41 1.47 2retG1 SER 100 H 0.03 -0.00 0.13 -0.55 8.46 8.08 2retG1 SER 100 HA 0.04 0.16 0.66 -0.75 4.49 4.60 2retG1 SER 100 HB2 0.05 -0.06 0.05 -0.04 3.95 3.95 2retG1 SER 100 HB3 0.04 0.09 0.06 -0.04 3.93 4.08 2retG1 PRO 101 HA 0.12 0.05 0.30 -0.51 4.44 4.40 2retG1 PRO 101 HB2 0.07 0.03 -0.23 -0.04 2.28 2.12 2retG1 PRO 101 HB3 0.09 -0.00 -0.01 -0.04 2.02 2.06 2retG1 PRO 101 HG2 0.05 -0.00 -0.05 -0.04 2.03 2.00 2retG1 PRO 101 HG3 0.06 0.05 -0.00 -0.04 2.03 2.09 2retG1 PRO 101 HD2 0.05 0.03 0.16 -0.04 3.68 3.88 2retG1 PRO 101 HD3 0.06 0.20 0.14 -0.04 3.65 4.01 2retG1 ILE 102 H 0.15 0.53 0.45 -0.55 8.25 8.83 2retG1 ILE 102 HA 0.11 0.04 0.69 -0.75 4.18 4.27 2retG1 ILE 102 HB 0.12 0.09 0.13 -0.04 1.89 2.19 2retG1 ILE 102 HG12 0.26 -0.07 0.15 -0.04 1.49 1.79 2retG1 ILE 102 HG13 0.40 0.01 -0.00 -0.04 1.21 1.58 2retG1 ILE 102 HG23 0.08 0.00 -0.12 -0.04 0.93 0.86 2retG1 ILE 102 HD13 0.17 -0.01 0.00 -0.04 0.88 1.00 2retG1 ILE 103 H 0.07 0.29 0.14 -0.55 8.25 8.20 2retG1 ILE 103 HA 0.02 0.11 0.74 -0.75 4.18 4.29 2retG1 ILE 103 HB -0.03 0.06 -0.22 -0.04 1.89 1.65 2retG1 ILE 103 HG12 -0.05 -0.00 -0.12 -0.04 1.49 1.28 2retG1 ILE 103 HG13 -0.02 0.01 -0.28 -0.04 1.21 0.87 2retG1 ILE 103 HG23 -0.04 -0.00 -0.21 -0.04 0.93 0.64 2retG1 ILE 103 HD13 -0.02 -0.02 0.02 -0.04 0.88 0.81 2retG1 THR 104 H 0.01 0.24 0.13 -0.55 8.28 8.12 2retG1 THR 104 HA 0.03 0.36 0.79 -0.75 4.39 4.82 2retG1 THR 104 HB 0.02 -0.05 0.09 -0.04 4.32 4.34 2retG1 THR 104 HG23 0.01 -0.01 -0.23 -0.04 1.22 0.95 2retG1 VAL 105 H -0.00 0.73 0.29 -0.55 8.24 8.71 2retG1 VAL 105 HA -0.04 0.12 0.96 -0.75 4.13 4.41 2retG1 VAL 105 HB -0.04 0.05 0.05 -0.04 2.12 2.14 2retG1 VAL 105 HG13 -0.07 0.00 -0.10 -0.04 0.97 0.76 2retG1 VAL 105 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.73 2retG1 ARG 106 H -0.08 0.16 0.19 -0.55 8.46 8.18 2retG1 ARG 106 HA -0.28 0.35 1.09 -0.75 4.34 4.74 2retG1 ARG 106 HB2 -0.10 -0.04 -0.00 -0.04 1.90 1.72 2retG1 ARG 106 HB3 -0.08 -0.05 0.08 -0.04 1.80 1.71 2retG1 ARG 106 HG2 -0.57 -0.02 -0.24 -0.04 1.67 0.80 2retG1 ARG 106 HG3 -0.39 0.10 -0.03 -0.04 1.67 1.31 2retG1 ARG 106 HD2 0.00 -0.04 -0.06 -0.04 3.22 3.08 2retG1 ARG 106 HD3 -0.08 -0.02 -0.09 -0.04 3.22 2.99 2retG1 SER 107 H -0.78 0.67 0.38 -0.55 8.46 8.19 2retG1 SER 107 HA -0.25 0.09 0.80 -0.75 4.49 4.38 2retG1 SER 107 HB2 -1.62 0.04 -0.05 -0.04 3.95 2.27 2retG1 SER 107 HB3 -0.38 0.05 -0.04 -0.04 3.93 3.51 2retG1 TYR 108 H 0.04 0.21 0.19 -0.55 8.29 8.18 2retG1 TYR 108 HA -0.04 0.39 1.13 -0.75 4.56 5.28 2retG1 TYR 108 HB2 -0.03 -0.06 0.01 -0.04 3.06 2.94 2retG1 TYR 108 HB3 -0.01 0.02 -0.01 -0.04 2.98 2.94 2retG1 TYR 108 HD2 -0.05 0.01 -0.15 -0.04 7.15 6.92 2retG1 TYR 108 HE2 -0.05 0.01 -0.14 -0.04 6.85 6.63 2retG1 VAL 109 H 0.14 0.71 0.36 -0.55 8.24 8.90 2retG1 VAL 109 HA 0.11 0.11 0.80 -0.75 4.13 4.40 2retG1 VAL 109 HB 0.11 0.02 -0.02 -0.04 2.12 2.19 2retG1 VAL 109 HG13 0.07 0.01 -0.04 -0.04 0.97 0.97 2retG1 VAL 109 HG23 0.28 0.04 -0.26 -0.04 0.95 0.97 2retG1 ALA 110 H 0.06 0.12 0.05 -0.55 8.40 8.08 2retG1 ALA 110 HA 0.05 0.11 0.21 -0.75 4.34 3.95 2retG1 ALA 110 HB3 0.03 0.00 0.08 -0.04 1.41 1.48