============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 22 0.840 42.108 56.872 94.534 -99.200 -91.000 TYR 25 0.840 35.256 61.481 93.486 -99.200 -91.000 TYR 28 0.840 36.518 66.202 97.128 -99.200 -91.000 HIS 29 0.900 36.087 57.220 102.102 -99.200 -91.000 TRP 30 1.040 40.609 59.256 103.863 -99.200 -91.000 TRP6 30 1.020 42.547 59.784 102.620 -99.200 -91.000 TYR 33 0.840 31.901 69.248 107.583 -99.200 -91.000 PHE 37 1.000 31.487 59.979 108.070 -99.200 -91.000 HIS 41 0.900 33.740 57.313 104.998 -99.200 -91.000 PHE 44 1.000 32.252 63.078 98.751 -99.200 -91.000 PHE 52 1.000 43.014 52.457 92.200 -99.200 -91.000 TYR 76 0.840 50.990 60.367 88.571 -99.200 -91.000 HIS 102 0.900 33.655 63.699 88.347 -99.200 -91.000 HIS 110 0.900 32.259 64.531 75.426 -99.200 -91.000 TYR 128 0.840 41.041 59.754 75.808 -99.200 -91.000 HIS 135 0.900 35.682 61.272 84.807 -99.200 -91.000 HIS 138 0.900 32.211 58.894 89.009 -99.200 -91.000 TRP 140 1.040 21.943 62.117 87.804 -99.200 -91.000 TRP6 140 1.020 21.721 59.762 87.800 -99.200 -91.000 PHE 141 1.000 24.705 58.487 91.613 -99.200 -91.000 PHE 145 1.000 24.532 63.498 97.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c41G1 THR 5 HA 0.00 0.04 0.19 -0.75 4.39 3.87 2c41G1 THR 5 HB 0.00 0.12 0.11 -0.04 4.32 4.52 2c41G1 THR 5 HG23 0.01 -0.06 0.03 -0.04 1.22 1.15 2c41G1 THR 6 H 0.00 0.17 0.15 -0.55 8.28 8.05 2c41G1 THR 6 HA 0.00 0.14 0.62 -0.75 4.39 4.40 2c41G1 THR 6 HB 0.00 -0.01 0.12 -0.04 4.32 4.40 2c41G1 THR 6 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 2c41G1 LEU 7 H 0.01 0.12 -0.01 -0.55 8.37 7.94 2c41G1 LEU 7 HA 0.01 0.08 0.47 -0.75 4.35 4.16 2c41G1 LEU 7 HB2 0.01 0.05 0.05 -0.04 1.64 1.71 2c41G1 LEU 7 HB3 0.01 0.07 0.00 -0.04 1.64 1.69 2c41G1 LEU 7 HG 0.01 -0.03 0.00 -0.04 1.64 1.58 2c41G1 LEU 7 HD13 0.01 -0.02 0.06 -0.04 0.93 0.94 2c41G1 LEU 7 HD23 0.01 0.05 -0.09 -0.04 0.89 0.82 2c41G1 LYS 8 H 0.01 0.10 -0.39 -0.55 8.42 7.58 2c41G1 LYS 8 HA 0.01 0.04 0.55 -0.75 4.32 4.17 2c41G1 LYS 8 HB2 0.00 0.30 0.13 -0.04 1.87 2.26 2c41G1 LYS 8 HB3 0.00 0.03 0.04 -0.04 1.79 1.82 2c41G1 LYS 8 HG2 0.01 -0.03 0.05 -0.04 1.46 1.44 2c41G1 LYS 8 HG3 0.01 -0.08 0.05 -0.04 1.46 1.40 2c41G1 LYS 8 HD2 0.00 0.12 0.06 -0.04 1.69 1.83 2c41G1 LYS 8 HD3 0.00 0.00 0.04 -0.04 1.68 1.68 2c41G1 LYS 8 HE2 0.00 0.04 0.03 -0.04 2.99 3.02 2c41G1 LYS 8 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 2c41G1 GLU 9 H 0.01 0.44 -0.14 -0.55 8.60 8.36 2c41G1 GLU 9 HA 0.01 0.06 0.50 -0.75 4.29 4.10 2c41G1 GLU 9 HB2 0.00 -0.03 0.12 -0.04 2.09 2.15 2c41G1 GLU 9 HB3 0.00 0.15 0.19 -0.04 1.99 2.29 2c41G1 GLU 9 HG2 0.01 0.25 0.14 -0.04 2.34 2.70 2c41G1 GLU 9 HG3 0.01 -0.06 -0.14 -0.04 2.34 2.10 2c41G1 GLN 10 H 0.01 0.48 -0.23 -0.55 8.47 8.19 2c41G1 GLN 10 HA 0.01 0.01 0.45 -0.75 4.36 4.09 2c41G1 GLN 10 HB2 0.02 0.13 0.19 -0.04 2.15 2.44 2c41G1 GLN 10 HB3 0.02 -0.05 -0.03 -0.04 2.02 1.92 2c41G1 GLN 10 HG2 0.01 -0.04 0.03 -0.04 2.40 2.36 2c41G1 GLN 10 HG3 0.01 0.15 0.03 -0.04 2.39 2.54 2c41G1 GLN 10 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2c41G1 GLN 10 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2c41G1 VAL 11 H 0.02 0.51 -0.19 -0.55 8.24 8.03 2c41G1 VAL 11 HA 0.07 -0.02 0.45 -0.75 4.13 3.87 2c41G1 VAL 11 HB 0.02 0.21 0.18 -0.04 2.12 2.49 2c41G1 VAL 11 HG13 0.04 -0.03 -0.08 -0.04 0.97 0.86 2c41G1 VAL 11 HG23 0.04 0.08 0.02 -0.04 0.95 1.04 2c41G1 LEU 12 H 0.02 0.49 -0.17 -0.55 8.37 8.16 2c41G1 LEU 12 HA 0.02 -0.02 0.44 -0.75 4.35 4.04 2c41G1 LEU 12 HB2 0.01 0.15 0.18 -0.04 1.64 1.94 2c41G1 LEU 12 HB3 0.01 -0.05 0.04 -0.04 1.64 1.60 2c41G1 LEU 12 HG 0.01 0.11 0.07 -0.04 1.64 1.78 2c41G1 LEU 12 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 2c41G1 LEU 12 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 2c41G1 THR 13 H 0.02 0.50 -0.19 -0.55 8.28 8.06 2c41G1 THR 13 HA 0.02 0.00 0.50 -0.75 4.39 4.16 2c41G1 THR 13 HB 0.02 0.15 0.19 -0.04 4.32 4.64 2c41G1 THR 13 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 2c41G1 THR 14 H 0.05 0.51 -0.14 -0.55 8.28 8.15 2c41G1 THR 14 HA 0.02 0.00 0.40 -0.75 4.39 4.07 2c41G1 THR 14 HB -0.00 -0.09 0.07 -0.04 4.32 4.26 2c41G1 THR 14 HG23 0.02 0.09 0.08 -0.04 1.22 1.37 2c41G1 LEU 15 H 0.09 0.52 -0.15 -0.55 8.37 8.29 2c41G1 LEU 15 HA 0.17 -0.03 0.37 -0.75 4.35 4.11 2c41G1 LEU 15 HB2 0.04 0.14 0.15 -0.04 1.64 1.94 2c41G1 LEU 15 HB3 0.03 0.04 0.04 -0.04 1.64 1.71 2c41G1 LEU 15 HG 0.08 0.05 0.01 -0.04 1.64 1.73 2c41G1 LEU 15 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.67 2c41G1 LEU 15 HD23 -0.10 -0.00 0.03 -0.04 0.89 0.77 2c41G1 LYS 16 H 0.04 0.54 -0.14 -0.55 8.42 8.31 2c41G1 LYS 16 HA 0.04 -0.08 0.51 -0.75 4.32 4.04 2c41G1 LYS 16 HB2 0.02 0.17 0.19 -0.04 1.87 2.21 2c41G1 LYS 16 HB3 0.02 -0.06 0.02 -0.04 1.79 1.72 2c41G1 LYS 16 HG2 0.01 -0.19 0.03 -0.04 1.46 1.27 2c41G1 LYS 16 HG3 0.02 0.18 0.10 -0.04 1.46 1.71 2c41G1 LYS 16 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 2c41G1 LYS 16 HD3 -0.01 -0.08 -0.04 -0.04 1.68 1.51 2c41G1 LYS 16 HE2 -0.01 -0.08 -0.05 -0.04 2.99 2.81 2c41G1 LYS 16 HE3 -0.01 0.11 -0.15 -0.04 2.99 2.90 2c41G1 ARG 17 H 0.04 0.52 -0.11 -0.55 8.46 8.37 2c41G1 ARG 17 HA 0.04 0.06 0.37 -0.75 4.34 4.06 2c41G1 ARG 17 HB2 0.02 0.07 0.11 -0.04 1.90 2.06 2c41G1 ARG 17 HB3 0.02 0.08 0.18 -0.04 1.80 2.04 2c41G1 ARG 17 HG2 0.00 -0.07 -0.21 -0.04 1.67 1.36 2c41G1 ARG 17 HG3 0.01 0.01 0.06 -0.04 1.67 1.71 2c41G1 ARG 17 HD2 -0.01 -0.07 -0.01 -0.04 3.22 3.09 2c41G1 ARG 17 HD3 0.00 0.08 0.01 -0.04 3.22 3.27 2c41G1 GLU 18 H 0.07 0.73 -0.04 -0.55 8.60 8.81 2c41G1 GLU 18 HA 0.04 -0.02 0.44 -0.75 4.29 4.00 2c41G1 GLU 18 HB2 0.19 0.08 0.13 -0.04 2.09 2.45 2c41G1 GLU 18 HB3 0.18 -0.06 0.00 -0.04 1.99 2.07 2c41G1 GLU 18 HG2 -0.01 0.06 0.06 -0.04 2.34 2.41 2c41G1 GLU 18 HG3 0.05 -0.03 -0.07 -0.04 2.34 2.25 2c41G1 GLN 19 H 0.08 0.74 -0.11 -0.55 8.47 8.64 2c41G1 GLN 19 HA 0.05 -0.00 0.45 -0.75 4.36 4.10 2c41G1 GLN 19 HB2 0.06 0.08 0.04 -0.04 2.15 2.29 2c41G1 GLN 19 HB3 0.10 0.07 0.20 -0.04 2.02 2.35 2c41G1 GLN 19 HG2 0.11 -0.08 -0.08 -0.04 2.40 2.30 2c41G1 GLN 19 HG3 0.04 0.05 0.09 -0.04 2.39 2.52 2c41G1 GLN 19 HE21 0.13 0.62 0.11 -0.04 6.97 7.79 2c41G1 GLN 19 HE22 0.22 -0.09 -0.03 -0.04 7.69 7.76 2c41G1 ALA 20 H 0.11 0.67 -0.08 -0.55 8.40 8.56 2c41G1 ALA 20 HA 0.26 -0.04 0.43 -0.75 4.34 4.24 2c41G1 ALA 20 HB3 0.16 0.06 0.10 -0.04 1.41 1.68 2c41G1 ASN 21 H 0.05 0.68 -0.14 -0.55 8.53 8.58 2c41G1 ASN 21 HA 0.02 -0.05 0.55 -0.75 4.76 4.53 2c41G1 ASN 21 HB2 0.02 0.18 0.22 -0.04 2.88 3.25 2c41G1 ASN 21 HB3 0.00 -0.05 0.03 -0.04 2.79 2.73 2c41G1 ASN 21 HD21 -0.01 -0.03 0.00 -0.04 7.03 6.94 2c41G1 ASN 21 HD22 -0.02 0.04 -0.03 -0.04 7.74 7.69 2c41G1 ALA 22 H 0.04 0.59 -0.18 -0.55 8.40 8.30 2c41G1 ALA 22 HA 0.10 -0.01 0.45 -0.75 4.34 4.12 2c41G1 ALA 22 HB3 0.03 0.06 0.07 -0.04 1.41 1.53 2c41G1 VAL 23 H -0.06 0.51 -0.10 -0.55 8.24 8.04 2c41G1 VAL 23 HA -0.06 0.02 0.45 -0.75 4.13 3.79 2c41G1 VAL 23 HB -0.40 0.12 0.18 -0.04 2.12 1.98 2c41G1 VAL 23 HG13 -0.51 -0.02 -0.09 -0.04 0.97 0.31 2c41G1 VAL 23 HG23 -0.51 0.04 0.04 -0.04 0.95 0.48 2c41G1 VAL 24 H -0.04 0.61 -0.05 -0.55 8.24 8.22 2c41G1 VAL 24 HA -0.04 0.00 0.40 -0.75 4.13 3.74 2c41G1 VAL 24 HB -0.01 0.05 0.07 -0.04 2.12 2.19 2c41G1 VAL 24 HG13 -0.04 0.02 -0.24 -0.04 0.97 0.67 2c41G1 VAL 24 HG23 0.01 0.04 -0.04 -0.04 0.95 0.93 2c41G1 MET 25 H 0.01 0.69 -0.16 -0.55 8.47 8.46 2c41G1 MET 25 HA -0.10 -0.01 0.40 -0.75 4.52 4.06 2c41G1 MET 25 HB2 0.03 0.21 0.14 -0.04 2.15 2.48 2c41G1 MET 25 HB3 0.13 0.06 0.09 -0.04 2.03 2.26 2c41G1 MET 25 HG2 0.08 -0.02 -0.04 -0.04 2.63 2.62 2c41G1 MET 25 HG3 0.03 -0.04 -0.05 -0.04 2.56 2.46 2c41G1 MET 25 HE3 -0.62 -0.02 -0.00 -0.04 2.10 1.42 2c41G1 TYR 26 H 0.16 0.63 -0.21 -0.55 8.29 8.31 2c41G1 TYR 26 HA 0.10 -0.00 0.51 -0.75 4.56 4.41 2c41G1 TYR 26 HB2 0.08 0.01 0.06 -0.04 3.06 3.16 2c41G1 TYR 26 HB3 0.01 0.14 0.21 -0.04 2.98 3.29 2c41G1 TYR 26 HD2 0.05 0.10 0.03 -0.04 7.15 7.29 2c41G1 TYR 26 HE2 -0.06 -0.01 -0.10 -0.04 6.85 6.64 2c41G1 LEU 27 H -0.02 0.62 -0.04 -0.55 8.37 8.38 2c41G1 LEU 27 HA -0.43 -0.01 0.46 -0.75 4.35 3.62 2c41G1 LEU 27 HB2 -0.09 0.09 0.15 -0.04 1.64 1.75 2c41G1 LEU 27 HB3 -0.10 -0.05 0.05 -0.04 1.64 1.50 2c41G1 LEU 27 HG 0.06 0.17 0.10 -0.04 1.64 1.93 2c41G1 LEU 27 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2c41G1 LEU 27 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 2c41G1 ASN 28 H -0.24 0.71 -0.11 -0.55 8.53 8.35 2c41G1 ASN 28 HA -0.51 -0.03 0.55 -0.75 4.76 4.02 2c41G1 ASN 28 HB2 -0.35 0.17 0.20 -0.04 2.88 2.86 2c41G1 ASN 28 HB3 -0.64 -0.07 -0.01 -0.04 2.79 2.03 2c41G1 ASN 28 HD21 -0.08 0.36 0.13 -0.04 7.03 7.40 2c41G1 ASN 28 HD22 -0.12 -0.06 -0.02 -0.04 7.74 7.50 2c41G1 TYR 29 H -0.33 0.62 -0.10 -0.55 8.29 7.93 2c41G1 TYR 29 HA -0.46 -0.05 0.50 -0.75 4.56 3.79 2c41G1 TYR 29 HB2 -0.26 0.17 0.29 -0.04 3.06 3.23 2c41G1 TYR 29 HB3 -0.24 0.04 0.08 -0.04 2.98 2.81 2c41G1 TYR 29 HD2 0.08 0.00 0.02 -0.04 7.15 7.22 2c41G1 TYR 29 HE2 0.27 -0.02 -0.07 -0.04 6.85 6.99 2c41G1 LYS 30 H -0.64 0.52 -0.14 -0.55 8.42 7.61 2c41G1 LYS 30 HA -0.88 0.00 0.50 -0.75 4.32 3.19 2c41G1 LYS 30 HB2 -0.86 0.13 0.18 -0.04 1.87 1.27 2c41G1 LYS 30 HB3 -1.99 -0.05 0.05 -0.04 1.79 -0.25 2c41G1 LYS 30 HG2 -1.29 0.21 0.04 -0.04 1.46 0.37 2c41G1 LYS 30 HG3 -0.72 -0.04 -0.00 -0.04 1.46 0.65 2c41G1 LYS 30 HD2 -0.64 -0.01 -0.05 -0.04 1.69 0.95 2c41G1 LYS 30 HD3 -0.38 -0.01 -0.03 -0.04 1.68 1.22 2c41G1 LYS 30 HE2 -0.17 -0.00 0.01 -0.04 2.99 2.78 2c41G1 LYS 30 HE3 -0.95 -0.02 0.05 -0.04 2.99 2.02 2c41G1 LYS 31 H -0.58 0.55 -0.11 -0.55 8.42 7.72 2c41G1 LYS 31 HA 0.02 -0.01 0.42 -0.75 4.32 4.00 2c41G1 LYS 31 HB2 -0.13 -0.01 0.11 -0.04 1.87 1.80 2c41G1 LYS 31 HB3 -0.50 0.19 0.22 -0.04 1.79 1.66 2c41G1 LYS 31 HG2 0.02 -0.01 -0.31 -0.04 1.46 1.11 2c41G1 LYS 31 HG3 0.06 -0.05 -0.03 -0.04 1.46 1.39 2c41G1 LYS 31 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.56 2c41G1 LYS 31 HD3 -0.07 -0.03 -0.06 -0.04 1.68 1.47 2c41G1 LYS 31 HE2 0.10 -0.05 -0.12 -0.04 2.99 2.88 2c41G1 LYS 31 HE3 0.06 -0.05 -0.11 -0.04 2.99 2.86 2c41G1 TYR 32 H -0.74 0.52 -0.13 -0.55 8.29 7.39 2c41G1 TYR 32 HA -0.30 -0.02 0.33 -0.75 4.56 3.82 2c41G1 TYR 32 HB2 -1.20 0.08 0.10 -0.04 3.06 2.01 2c41G1 TYR 32 HB3 -1.81 -0.09 0.00 -0.04 2.98 1.04 2c41G1 TYR 32 HD2 -0.49 -0.04 -0.07 -0.04 7.15 6.51 2c41G1 TYR 32 HE2 -0.36 -0.04 -0.06 -0.04 6.85 6.35 2c41G1 HIS 33 H -0.14 0.72 -0.07 -0.55 8.41 8.37 2c41G1 HIS 33 HA 0.17 -0.03 0.47 -0.75 4.63 4.48 2c41G1 HIS 33 HB2 -0.22 -0.01 0.03 -0.04 3.26 3.02 2c41G1 HIS 33 HB3 -0.66 0.15 0.22 -0.04 3.20 2.87 2c41G1 HIS 33 HD2 -0.28 -0.00 -0.05 -0.04 6.97 6.59 2c41G1 HIS 33 HE1 -0.84 -0.06 -0.05 -0.04 7.75 6.75 2c41G1 TRP 34 H -0.10 0.60 -0.16 -0.55 7.97 7.76 2c41G1 TRP 34 HA 0.09 0.02 0.43 -0.75 4.62 4.41 2c41G1 TRP 34 HB2 0.05 0.06 0.12 -0.04 3.23 3.42 2c41G1 TRP 34 HB3 0.06 -0.08 0.03 -0.04 3.23 3.20 2c41G1 TRP 34 HD1 0.14 -0.00 -0.07 -0.04 7.22 7.25 2c41G1 TRP 34 HE1 0.18 -0.04 -0.02 -0.04 10.20 10.28 2c41G1 TRP 34 HE3 -0.01 0.01 -0.09 -0.04 7.59 7.45 2c41G1 TRP 34 HZ2 0.01 -0.03 -0.01 -0.04 7.44 7.37 2c41G1 TRP 34 HZ3 -0.04 -0.02 -0.07 -0.04 7.13 6.95 2c41G1 TRP 34 HH2 -0.03 -0.03 -0.03 -0.04 7.19 7.07 2c41G1 LEU 35 H 0.24 0.54 -0.04 -0.55 8.37 8.57 2c41G1 LEU 35 HA 0.23 0.13 0.67 -0.75 4.35 4.63 2c41G1 LEU 35 HB2 0.18 0.04 0.02 -0.04 1.64 1.85 2c41G1 LEU 35 HB3 0.17 -0.10 0.12 -0.04 1.64 1.79 2c41G1 LEU 35 HG 0.25 0.10 0.04 -0.04 1.64 1.99 2c41G1 LEU 35 HD13 0.11 -0.03 -0.03 -0.04 0.93 0.94 2c41G1 LEU 35 HD23 0.15 -0.00 -0.15 -0.04 0.89 0.85 2c41G1 THR 36 H 0.29 0.44 -0.16 -0.55 8.28 8.30 2c41G1 THR 36 HA 0.23 -0.06 0.55 -0.75 4.39 4.36 2c41G1 THR 36 HB 0.36 0.15 0.09 -0.04 4.32 4.88 2c41G1 THR 36 HG23 0.25 0.02 -0.13 -0.04 1.22 1.32 2c41G1 TYR 37 H -0.08 0.17 0.26 -0.55 8.29 8.09 2c41G1 TYR 37 HA 0.17 0.14 0.72 -0.75 4.56 4.84 2c41G1 TYR 37 HB2 0.02 -0.10 0.12 -0.04 3.06 3.07 2c41G1 TYR 37 HB3 0.06 0.25 -0.25 -0.04 2.98 3.00 2c41G1 TYR 37 HD2 0.06 0.22 -0.03 -0.04 7.15 7.36 2c41G1 TYR 37 HE2 0.04 0.09 0.06 -0.04 6.85 7.00 2c41G1 GLY 38 H 0.19 0.16 0.18 -0.55 8.43 8.41 2c41G1 GLY 38 HA2 0.12 0.09 0.38 -0.51 4.01 4.09 2c41G1 GLY 38 HA3 0.03 0.15 0.70 -0.51 4.01 4.38 2c41G1 PRO 39 HA 0.06 0.09 0.39 -0.51 4.44 4.47 2c41G1 PRO 39 HB2 0.03 0.05 0.03 -0.04 2.28 2.35 2c41G1 PRO 39 HB3 0.04 0.06 0.16 -0.04 2.02 2.23 2c41G1 PRO 39 HG2 0.03 0.09 0.11 -0.04 2.03 2.22 2c41G1 PRO 39 HG3 0.04 0.06 0.12 -0.04 2.03 2.21 2c41G1 PRO 39 HD2 0.03 0.14 0.23 -0.04 3.68 4.04 2c41G1 PRO 39 HD3 0.06 0.11 0.27 -0.04 3.65 4.04 2c41G1 LEU 40 H 0.05 0.14 -0.52 -0.55 8.37 7.50 2c41G1 LEU 40 HA 0.05 0.18 0.79 -0.75 4.35 4.62 2c41G1 LEU 40 HB2 0.01 0.05 -0.01 -0.04 1.64 1.66 2c41G1 LEU 40 HB3 0.06 -0.03 0.14 -0.04 1.64 1.77 2c41G1 LEU 40 HG 0.03 -0.05 -0.04 -0.04 1.64 1.54 2c41G1 LEU 40 HD13 0.09 0.02 0.01 -0.04 0.93 1.00 2c41G1 LEU 40 HD23 0.04 0.03 -0.10 -0.04 0.89 0.83 2c41G1 PHE 41 H 0.19 0.39 -0.30 -0.55 8.34 8.07 2c41G1 PHE 41 HA 0.02 0.04 0.02 -0.75 4.62 3.94 2c41G1 PHE 41 HB2 0.02 0.10 0.04 -0.04 3.15 3.27 2c41G1 PHE 41 HB3 0.00 -0.06 0.08 -0.04 3.06 3.04 2c41G1 PHE 41 HD2 -0.00 -0.05 -0.24 -0.04 7.28 6.95 2c41G1 PHE 41 HE2 -0.14 0.13 -0.04 -0.04 7.38 7.29 2c41G1 PHE 41 HZ -0.61 0.04 0.01 -0.04 7.32 6.72 2c41G1 ARG 42 H 0.11 0.14 -0.11 -0.55 8.46 8.05 2c41G1 ARG 42 HA -0.23 0.10 0.30 -0.75 4.34 3.76 2c41G1 ARG 42 HB2 0.09 0.03 0.09 -0.04 1.90 2.07 2c41G1 ARG 42 HB3 0.03 -0.02 0.08 -0.04 1.80 1.85 2c41G1 ARG 42 HG2 0.01 -0.00 -0.18 -0.04 1.67 1.45 2c41G1 ARG 42 HG3 0.04 0.02 0.02 -0.04 1.67 1.71 2c41G1 ARG 42 HD2 0.05 0.01 -0.00 -0.04 3.22 3.24 2c41G1 ARG 42 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.19 2c41G1 ASP 43 H -0.02 0.09 -0.20 -0.55 8.40 7.72 2c41G1 ASP 43 HA -0.03 0.04 0.36 -0.75 4.63 4.25 2c41G1 ASP 43 HB2 0.02 -0.03 0.10 -0.04 2.71 2.76 2c41G1 ASP 43 HB3 0.03 0.08 0.09 -0.04 2.70 2.86 2c41G1 LEU 44 H -0.14 0.61 -0.11 -0.55 8.37 8.20 2c41G1 LEU 44 HA -0.52 0.00 0.53 -0.75 4.35 3.61 2c41G1 LEU 44 HB2 -0.16 0.11 0.02 -0.04 1.64 1.57 2c41G1 LEU 44 HB3 -0.37 -0.00 -0.04 -0.04 1.64 1.19 2c41G1 LEU 44 HG -0.24 -0.02 -0.01 -0.04 1.64 1.33 2c41G1 LEU 44 HD13 -0.15 -0.01 -0.03 -0.04 0.93 0.70 2c41G1 LEU 44 HD23 -1.27 -0.00 -0.01 -0.04 0.89 -0.43 2c41G1 HIS 45 H -0.28 0.77 0.02 -0.55 8.41 8.37 2c41G1 HIS 45 HA -0.09 0.09 0.53 -0.75 4.63 4.40 2c41G1 HIS 45 HB2 -1.29 0.08 0.12 -0.04 3.26 2.14 2c41G1 HIS 45 HB3 -0.51 0.01 0.18 -0.04 3.20 2.84 2c41G1 HIS 45 HD2 -0.06 -0.05 -0.06 -0.04 6.97 6.76 2c41G1 HIS 45 HE1 -0.36 -0.01 -0.05 -0.04 7.75 7.28 2c41G1 LEU 46 H -0.09 0.61 -0.16 -0.55 8.37 8.17 2c41G1 LEU 46 HA -0.09 0.01 0.49 -0.75 4.35 4.01 2c41G1 LEU 46 HB2 -0.06 0.14 0.17 -0.04 1.64 1.85 2c41G1 LEU 46 HB3 -0.05 -0.07 0.01 -0.04 1.64 1.49 2c41G1 LEU 46 HG 0.01 0.09 0.06 -0.04 1.64 1.76 2c41G1 LEU 46 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 2c41G1 LEU 46 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 2c41G1 LEU 47 H -0.21 0.59 0.04 -0.55 8.37 8.25 2c41G1 LEU 47 HA -0.17 -0.03 0.44 -0.75 4.35 3.84 2c41G1 LEU 47 HB2 -0.22 0.05 0.14 -0.04 1.64 1.56 2c41G1 LEU 47 HB3 -0.70 0.08 0.22 -0.04 1.64 1.18 2c41G1 LEU 47 HG -0.30 -0.04 -0.26 -0.04 1.64 1.00 2c41G1 LEU 47 HD13 0.06 -0.01 0.02 -0.04 0.93 0.96 2c41G1 LEU 47 HD23 -0.67 -0.00 -0.06 -0.04 0.89 0.12 2c41G1 PHE 48 H -0.32 0.74 -0.13 -0.55 8.34 8.08 2c41G1 PHE 48 HA -0.06 -0.04 0.38 -0.75 4.62 4.15 2c41G1 PHE 48 HB2 0.04 0.15 0.09 -0.04 3.15 3.38 2c41G1 PHE 48 HB3 0.12 0.05 0.08 -0.04 3.06 3.27 2c41G1 PHE 48 HD2 0.20 0.04 -0.20 -0.04 7.28 7.27 2c41G1 PHE 48 HE2 -0.08 -0.03 -0.08 -0.04 7.38 7.15 2c41G1 PHE 48 HZ -0.23 -0.04 -0.05 -0.04 7.32 6.96 2c41G1 GLU 49 H -0.09 0.47 -0.16 -0.55 8.60 8.28 2c41G1 GLU 49 HA -0.42 0.02 0.55 -0.75 4.29 3.69 2c41G1 GLU 49 HB2 -0.68 0.09 0.15 -0.04 2.09 1.62 2c41G1 GLU 49 HB3 -0.22 0.07 0.18 -0.04 1.99 1.97 2c41G1 GLU 49 HG2 -0.23 -0.02 -0.01 -0.04 2.34 2.05 2c41G1 GLU 49 HG3 -0.24 -0.05 -0.10 -0.04 2.34 1.91 2c41G1 GLU 50 H -0.20 0.73 -0.04 -0.55 8.60 8.55 2c41G1 GLU 50 HA -0.16 0.00 0.40 -0.75 4.29 3.78 2c41G1 GLU 50 HB2 -0.19 0.11 0.20 -0.04 2.09 2.17 2c41G1 GLU 50 HB3 -0.17 -0.06 0.02 -0.04 1.99 1.74 2c41G1 GLU 50 HG2 -0.09 -0.05 0.02 -0.04 2.34 2.17 2c41G1 GLU 50 HG3 -0.12 0.05 0.06 -0.04 2.34 2.29 2c41G1 GLN 51 H -0.39 0.71 0.05 -0.55 8.47 8.29 2c41G1 GLN 51 HA -0.59 0.01 0.48 -0.75 4.36 3.51 2c41G1 GLN 51 HB2 -0.92 0.07 0.11 -0.04 2.15 1.36 2c41G1 GLN 51 HB3 -1.39 -0.05 0.06 -0.04 2.02 0.60 2c41G1 GLN 51 HG2 -0.52 -0.06 0.01 -0.04 2.40 1.79 2c41G1 GLN 51 HG3 -0.37 0.24 0.12 -0.04 2.39 2.34 2c41G1 GLN 51 HE21 0.07 0.11 0.06 -0.04 6.97 7.18 2c41G1 GLN 51 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 2c41G1 GLY 52 H -0.68 0.53 -0.18 -0.55 8.43 7.56 2c41G1 GLY 52 HA2 -0.25 -0.03 0.46 -0.51 4.01 3.68 2c41G1 GLY 52 HA3 -0.23 0.16 0.35 -0.51 4.01 3.78 2c41G1 SER 53 H -0.16 0.62 -0.24 -0.55 8.46 8.12 2c41G1 SER 53 HA 0.01 -0.02 0.44 -0.75 4.49 4.16 2c41G1 SER 53 HB2 -0.10 0.15 0.18 -0.04 3.95 4.14 2c41G1 SER 53 HB3 -0.06 -0.09 0.04 -0.04 3.93 3.78 2c41G1 GLU 54 H -0.06 0.44 -0.16 -0.55 8.60 8.27 2c41G1 GLU 54 HA 0.02 0.02 0.58 -0.75 4.29 4.16 2c41G1 GLU 54 HB2 0.17 0.11 0.18 -0.04 2.09 2.52 2c41G1 GLU 54 HB3 0.03 -0.06 0.03 -0.04 1.99 1.95 2c41G1 GLU 54 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.28 2c41G1 GLU 54 HG3 -0.02 0.18 0.08 -0.04 2.34 2.54 2c41G1 VAL 55 H 0.08 0.59 -0.04 -0.55 8.24 8.32 2c41G1 VAL 55 HA 0.08 -0.00 0.52 -0.75 4.13 3.97 2c41G1 VAL 55 HB 0.24 0.13 0.14 -0.04 2.12 2.59 2c41G1 VAL 55 HG13 0.22 -0.03 -0.07 -0.04 0.97 1.05 2c41G1 VAL 55 HG23 0.32 0.03 -0.01 -0.04 0.95 1.25 2c41G1 PHE 56 H 0.17 0.65 -0.11 -0.55 8.34 8.50 2c41G1 PHE 56 HA -0.30 -0.01 0.36 -0.75 4.62 3.92 2c41G1 PHE 56 HB2 -0.76 0.04 0.13 -0.04 3.15 2.52 2c41G1 PHE 56 HB3 -0.22 0.18 0.21 -0.04 3.06 3.19 2c41G1 PHE 56 HD2 -0.82 0.04 -0.06 -0.04 7.28 6.40 2c41G1 PHE 56 HE2 -0.19 -0.01 -0.03 -0.04 7.38 7.12 2c41G1 PHE 56 HZ -0.11 -0.01 -0.02 -0.04 7.32 7.14 2c41G1 ALA 57 H 0.08 0.49 -0.21 -0.55 8.40 8.21 2c41G1 ALA 57 HA -0.13 -0.03 0.37 -0.75 4.34 3.80 2c41G1 ALA 57 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 2c41G1 MET 58 H -0.06 0.47 -0.50 -0.55 8.47 7.83 2c41G1 MET 58 HA -0.05 -0.01 0.45 -0.75 4.52 4.15 2c41G1 MET 58 HB2 0.03 0.16 0.09 -0.04 2.15 2.38 2c41G1 MET 58 HB3 0.04 -0.11 0.08 -0.04 2.03 2.01 2c41G1 MET 58 HG2 0.00 -0.08 0.04 -0.04 2.63 2.55 2c41G1 MET 58 HG3 0.01 0.30 0.20 -0.04 2.56 3.03 2c41G1 MET 58 HE3 -0.22 0.00 -0.06 -0.04 2.10 1.78 2c41G1 ILE 59 H -0.25 0.59 -0.17 -0.55 8.25 7.86 2c41G1 ILE 59 HA -0.10 0.03 0.40 -0.75 4.18 3.75 2c41G1 ILE 59 HB -0.50 0.08 0.17 -0.04 1.89 1.60 2c41G1 ILE 59 HG12 -0.15 -0.08 -0.11 -0.04 1.49 1.11 2c41G1 ILE 59 HG13 -0.21 0.11 0.03 -0.04 1.21 1.10 2c41G1 ILE 59 HG23 -0.16 -0.01 -0.08 -0.04 0.93 0.64 2c41G1 ILE 59 HD13 -0.36 0.01 0.01 -0.04 0.88 0.49 2c41G1 ASP 60 H -0.27 0.28 -0.08 -0.55 8.40 7.78 2c41G1 ASP 60 HA -0.09 0.05 0.40 -0.75 4.63 4.23 2c41G1 ASP 60 HB2 -0.18 0.02 0.11 -0.04 2.71 2.62 2c41G1 ASP 60 HB3 -0.12 0.08 0.07 -0.04 2.70 2.70 2c41G1 GLU 61 H -0.09 0.31 -0.20 -0.55 8.60 8.07 2c41G1 GLU 61 HA -0.05 0.02 0.44 -0.75 4.29 3.95 2c41G1 GLU 61 HB2 -0.05 0.11 0.16 -0.04 2.09 2.27 2c41G1 GLU 61 HB3 -0.05 -0.04 0.01 -0.04 1.99 1.86 2c41G1 GLU 61 HG2 -0.05 -0.05 0.04 -0.04 2.34 2.24 2c41G1 GLU 61 HG3 -0.06 0.25 0.10 -0.04 2.34 2.59 2c41G1 LEU 62 H -0.04 0.66 -0.09 -0.55 8.37 8.35 2c41G1 LEU 62 HA -0.05 0.01 0.43 -0.75 4.35 3.99 2c41G1 LEU 62 HB2 0.01 0.12 0.16 -0.04 1.64 1.89 2c41G1 LEU 62 HB3 0.04 -0.03 0.04 -0.04 1.64 1.65 2c41G1 LEU 62 HG 0.00 0.00 0.02 -0.04 1.64 1.63 2c41G1 LEU 62 HD13 0.08 -0.01 -0.22 -0.04 0.93 0.74 2c41G1 LEU 62 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 2c41G1 ALA 63 H -0.03 0.57 -0.05 -0.55 8.40 8.35 2c41G1 ALA 63 HA 0.01 -0.01 0.52 -0.75 4.34 4.10 2c41G1 ALA 63 HB3 -0.00 0.02 0.14 -0.04 1.41 1.52 2c41G1 GLU 64 H -0.03 0.69 -0.05 -0.55 8.60 8.67 2c41G1 GLU 64 HA -0.02 0.01 0.37 -0.75 4.29 3.90 2c41G1 GLU 64 HB2 -0.03 0.10 0.11 -0.04 2.09 2.23 2c41G1 GLU 64 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.95 2c41G1 GLU 64 HG2 -0.02 -0.04 -0.01 -0.04 2.34 2.22 2c41G1 GLU 64 HG3 -0.03 0.14 0.11 -0.04 2.34 2.52 2c41G1 ARG 65 H -0.04 0.39 -0.42 -0.55 8.46 7.85 2c41G1 ARG 65 HA -0.04 -0.01 0.38 -0.75 4.34 3.91 2c41G1 ARG 65 HB2 -0.08 0.14 0.13 -0.04 1.90 2.04 2c41G1 ARG 65 HB3 -0.07 0.12 0.10 -0.04 1.80 1.92 2c41G1 ARG 65 HG2 -0.15 -0.04 -0.03 -0.04 1.67 1.41 2c41G1 ARG 65 HG3 -0.07 -0.01 -0.13 -0.04 1.67 1.41 2c41G1 ARG 65 HD2 -0.06 0.02 -0.00 -0.04 3.22 3.14 2c41G1 ARG 65 HD3 -0.10 0.02 -0.07 -0.04 3.22 3.02 2c41G1 SER 66 H -0.02 0.40 -0.28 -0.55 8.46 8.02 2c41G1 SER 66 HA -0.01 -0.00 0.29 -0.75 4.49 4.02 2c41G1 SER 66 HB2 -0.00 0.26 -0.03 -0.04 3.95 4.13 2c41G1 SER 66 HB3 -0.00 -0.07 -0.49 -0.04 3.93 3.33 2c41G1 LEU 67 H -0.01 0.27 -0.27 -0.55 8.37 7.81 2c41G1 LEU 67 HA -0.01 0.29 0.40 -0.75 4.35 4.28 2c41G1 LEU 67 HB2 -0.01 0.11 0.15 -0.04 1.64 1.85 2c41G1 LEU 67 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.54 2c41G1 LEU 67 HG -0.01 -0.05 0.02 -0.04 1.64 1.56 2c41G1 LEU 67 HD13 -0.01 0.01 0.06 -0.04 0.93 0.96 2c41G1 LEU 67 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 2c41G1 MET 68 H -0.02 0.51 -0.19 -0.55 8.47 8.23 2c41G1 MET 68 HA -0.01 0.02 0.46 -0.75 4.52 4.24 2c41G1 MET 68 HB2 -0.03 0.13 0.15 -0.04 2.15 2.36 2c41G1 MET 68 HB3 -0.02 -0.08 0.08 -0.04 2.03 1.96 2c41G1 MET 68 HG2 -0.02 -0.05 0.04 -0.04 2.63 2.56 2c41G1 MET 68 HG3 -0.02 0.10 0.02 -0.04 2.56 2.62 2c41G1 MET 68 HE3 -0.03 0.00 -0.22 -0.04 2.10 1.81 2c41G1 LEU 69 H -0.01 0.35 -0.54 -0.55 8.37 7.61 2c41G1 LEU 69 HA -0.01 0.11 0.75 -0.75 4.35 4.44 2c41G1 LEU 69 HB2 -0.01 0.08 0.08 -0.04 1.64 1.75 2c41G1 LEU 69 HB3 -0.01 -0.05 0.16 -0.04 1.64 1.70 2c41G1 LEU 69 HG -0.02 0.14 -0.10 -0.04 1.64 1.61 2c41G1 LEU 69 HD13 -0.02 -0.04 -0.09 -0.04 0.93 0.74 2c41G1 LEU 69 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 2c41G1 ASP 70 H -0.01 0.41 -0.39 -0.55 8.40 7.86 2c41G1 ASP 70 HA -0.01 0.07 0.34 -0.75 4.63 4.28 2c41G1 ASP 70 HB2 -0.00 0.18 -0.04 -0.04 2.71 2.81 2c41G1 ASP 70 HB3 -0.00 -0.07 0.21 -0.04 2.70 2.79 2c41G1 GLY 71 H -0.01 0.42 -0.24 -0.55 8.43 8.06 2c41G1 GLY 71 HA2 -0.00 0.13 0.77 -0.51 4.01 4.41 2c41G1 GLY 71 HA3 -0.00 -0.04 0.26 -0.51 4.01 3.72 2c41G1 GLN 72 H -0.00 0.20 0.11 -0.55 8.47 8.23 2c41G1 GLN 72 HA -0.01 0.19 0.73 -0.75 4.36 4.51 2c41G1 GLN 72 HB2 -0.01 -0.07 0.02 -0.04 2.15 2.06 2c41G1 GLN 72 HB3 -0.01 0.09 -0.01 -0.04 2.02 2.05 2c41G1 GLN 72 HG2 -0.01 0.09 -0.04 -0.04 2.40 2.40 2c41G1 GLN 72 HG3 -0.01 -0.02 -0.34 -0.04 2.39 1.98 2c41G1 GLN 72 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.84 2c41G1 GLN 72 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 2c41G1 PRO 73 HA 0.01 0.06 0.56 -0.51 4.44 4.56 2c41G1 PRO 73 HB2 0.02 0.19 0.10 -0.04 2.28 2.55 2c41G1 PRO 73 HB3 0.01 0.11 0.22 -0.04 2.02 2.32 2c41G1 PRO 73 HG2 -0.00 0.03 -0.14 -0.04 2.03 1.88 2c41G1 PRO 73 HG3 0.00 0.01 -0.02 -0.04 2.03 1.98 2c41G1 PRO 73 HD2 -0.01 0.07 0.15 -0.04 3.68 3.84 2c41G1 PRO 73 HD3 -0.01 0.14 0.08 -0.04 3.65 3.83 2c41G1 VAL 74 H 0.01 0.09 0.15 -0.55 8.24 7.94 2c41G1 VAL 74 HA -0.10 0.04 0.61 -0.75 4.13 3.93 2c41G1 VAL 74 HB 0.01 -0.00 0.05 -0.04 2.12 2.13 2c41G1 VAL 74 HG13 -0.48 -0.00 -0.15 -0.04 0.97 0.29 2c41G1 VAL 74 HG23 -0.00 0.02 0.08 -0.04 0.95 1.00 2c41G1 ALA 75 H -0.18 -0.06 0.13 -0.55 8.40 7.74 2c41G1 ALA 75 HA -0.05 0.19 0.69 -0.75 4.34 4.41 2c41G1 ALA 75 HB3 -0.03 0.02 -0.13 -0.04 1.41 1.23 2c41G1 ASP 76 H -0.13 0.03 0.15 -0.55 8.40 7.90 2c41G1 ASP 76 HA -0.05 0.19 0.60 -0.75 4.63 4.62 2c41G1 ASP 76 HB2 -0.10 -0.04 0.19 -0.04 2.71 2.72 2c41G1 ASP 76 HB3 -0.05 -0.03 0.08 -0.04 2.70 2.65 2c41G1 PRO 77 HA 0.15 0.09 0.44 -0.51 4.44 4.60 2c41G1 PRO 77 HB2 0.07 0.00 0.06 -0.04 2.28 2.37 2c41G1 PRO 77 HB3 0.15 0.05 0.09 -0.04 2.02 2.28 2c41G1 PRO 77 HG2 0.07 0.04 0.10 -0.04 2.03 2.20 2c41G1 PRO 77 HG3 0.13 0.10 0.11 -0.04 2.03 2.33 2c41G1 PRO 77 HD2 0.01 0.04 0.25 -0.04 3.68 3.94 2c41G1 PRO 77 HD3 0.01 0.32 0.36 -0.04 3.65 4.31 2c41G1 ALA 78 H -0.01 0.11 -0.26 -0.55 8.40 7.70 2c41G1 ALA 78 HA 0.03 0.11 0.41 -0.75 4.34 4.14 2c41G1 ALA 78 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 2c41G1 ASP 79 H -0.13 0.48 -0.42 -0.55 8.40 7.78 2c41G1 ASP 79 HA -0.05 0.12 0.46 -0.75 4.63 4.41 2c41G1 ASP 79 HB2 -0.25 0.18 0.11 -0.04 2.71 2.70 2c41G1 ASP 79 HB3 -0.14 -0.01 0.01 -0.04 2.70 2.52 2c41G1 TYR 80 H -0.07 0.36 -0.19 -0.55 8.29 7.83 2c41G1 TYR 80 HA 0.01 0.02 0.28 -0.75 4.56 4.12 2c41G1 TYR 80 HB2 0.02 0.10 0.13 -0.04 3.06 3.27 2c41G1 TYR 80 HB3 0.02 0.02 0.02 -0.04 2.98 3.00 2c41G1 TYR 80 HD2 0.02 0.02 0.06 -0.04 7.15 7.21 2c41G1 TYR 80 HE2 0.01 0.02 -0.14 -0.04 6.85 6.70 2c41G1 LEU 81 H 0.11 0.19 -0.16 -0.55 8.37 7.97 2c41G1 LEU 81 HA 0.06 0.12 0.49 -0.75 4.35 4.27 2c41G1 LEU 81 HB2 0.05 0.03 0.04 -0.04 1.64 1.71 2c41G1 LEU 81 HB3 0.04 0.06 0.07 -0.04 1.64 1.76 2c41G1 LEU 81 HG 0.08 -0.07 -0.00 -0.04 1.64 1.61 2c41G1 LEU 81 HD13 0.04 0.00 -0.00 -0.04 0.93 0.93 2c41G1 LEU 81 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 2c41G1 LYS 82 H 0.03 0.16 -0.46 -0.55 8.42 7.60 2c41G1 LYS 82 HA 0.01 0.10 0.59 -0.75 4.32 4.27 2c41G1 LYS 82 HB2 -0.01 0.10 0.07 -0.04 1.87 2.00 2c41G1 LYS 82 HB3 0.00 -0.04 0.05 -0.04 1.79 1.76 2c41G1 LYS 82 HG2 0.01 -0.02 0.01 -0.04 1.46 1.41 2c41G1 LYS 82 HG3 0.01 0.10 0.11 -0.04 1.46 1.64 2c41G1 LYS 82 HD2 -0.02 -0.08 0.00 -0.04 1.69 1.55 2c41G1 LYS 82 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2c41G1 LYS 82 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 2c41G1 LYS 82 HE3 -0.00 0.24 -0.08 -0.04 2.99 3.10 2c41G1 VAL 83 H 0.04 0.24 -0.14 -0.55 8.24 7.83 2c41G1 VAL 83 HA 0.02 0.15 0.72 -0.75 4.13 4.26 2c41G1 VAL 83 HB 0.00 -0.04 -0.04 -0.04 2.12 2.00 2c41G1 VAL 83 HG13 0.04 0.09 0.02 -0.04 0.97 1.07 2c41G1 VAL 83 HG23 0.03 -0.03 -0.19 -0.04 0.95 0.71 2c41G1 ALA 84 H 0.06 0.43 0.10 -0.55 8.40 8.44 2c41G1 ALA 84 HA 0.04 -0.05 0.40 -0.75 4.34 3.98 2c41G1 ALA 84 HB3 0.05 -0.02 -0.03 -0.04 1.41 1.37 2c41G1 THR 85 H 0.01 -0.01 0.20 -0.55 8.28 7.94 2c41G1 THR 85 HA 0.01 0.27 0.86 -0.75 4.39 4.77 2c41G1 THR 85 HB -0.00 -0.03 0.06 -0.04 4.32 4.31 2c41G1 THR 85 HG23 0.00 0.04 -0.04 -0.04 1.22 1.18 2c41G1 VAL 86 H -0.00 -0.08 0.06 -0.55 8.24 7.68 2c41G1 VAL 86 HA -0.01 0.08 0.61 -0.75 4.13 4.05 2c41G1 VAL 86 HB -0.04 0.05 0.00 -0.04 2.12 2.09 2c41G1 VAL 86 HG13 -0.03 -0.00 0.05 -0.04 0.97 0.95 2c41G1 VAL 86 HG23 -0.01 -0.00 -0.05 -0.04 0.95 0.84 2c41G1 THR 87 H -0.01 0.06 0.09 -0.55 8.28 7.86 2c41G1 THR 87 HA -0.00 0.21 0.49 -0.75 4.39 4.33 2c41G1 THR 87 HB -0.01 -0.08 0.08 -0.04 4.32 4.27 2c41G1 THR 87 HG23 0.00 0.03 -0.16 -0.04 1.22 1.05 2c41G1 PRO 88 HA -0.04 0.01 0.57 -0.51 4.44 4.47 2c41G1 PRO 88 HB2 -0.01 0.06 -0.05 -0.04 2.28 2.25 2c41G1 PRO 88 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 2c41G1 PRO 88 HG2 0.00 -0.01 0.05 -0.04 2.03 2.04 2c41G1 PRO 88 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 2c41G1 PRO 88 HD2 0.00 0.04 0.20 -0.04 3.68 3.88 2c41G1 PRO 88 HD3 0.00 0.32 0.15 -0.04 3.65 4.09 2c41G1 SER 89 H -0.07 0.06 0.12 -0.55 8.46 8.02 2c41G1 SER 89 HA 0.01 0.05 0.28 -0.75 4.49 4.07 2c41G1 SER 89 HB2 -0.07 -0.01 0.11 -0.04 3.95 3.94 2c41G1 SER 89 HB3 -0.08 -0.02 0.05 -0.04 3.93 3.84 2c41G1 SER 90 H 0.02 0.20 0.13 -0.55 8.46 8.26 2c41G1 SER 90 HA 0.01 0.10 0.87 -0.75 4.49 4.71 2c41G1 SER 90 HB2 0.01 0.11 -0.16 -0.04 3.95 3.87 2c41G1 SER 90 HB3 0.01 -0.02 0.06 -0.04 3.93 3.94 2c41G1 GLY 91 H 0.02 0.10 0.07 -0.55 8.43 8.07 2c41G1 GLY 91 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 2c41G1 GLY 91 HA3 0.02 0.11 0.27 -0.51 4.01 3.90 2c41G1 GLN 92 H 0.02 0.07 0.13 -0.55 8.47 8.15 2c41G1 GLN 92 HA 0.04 0.09 0.52 -0.75 4.36 4.25 2c41G1 GLN 92 HB2 0.01 -0.03 0.11 -0.04 2.15 2.21 2c41G1 GLN 92 HB3 0.01 0.04 -0.01 -0.04 2.02 2.02 2c41G1 GLN 92 HG2 0.01 -0.07 0.07 -0.04 2.40 2.37 2c41G1 GLN 92 HG3 -0.01 0.01 0.03 -0.04 2.39 2.38 2c41G1 GLN 92 HE21 0.01 0.04 -0.03 -0.04 6.97 6.95 2c41G1 GLN 92 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.59 2c41G1 LEU 93 H 0.08 0.24 0.18 -0.55 8.37 8.33 2c41G1 LEU 93 HA 0.05 0.13 0.88 -0.75 4.35 4.65 2c41G1 LEU 93 HB2 0.06 0.01 -0.03 -0.04 1.64 1.64 2c41G1 LEU 93 HB3 0.02 -0.07 -0.04 -0.04 1.64 1.51 2c41G1 LEU 93 HG 0.05 0.21 -0.46 -0.04 1.64 1.40 2c41G1 LEU 93 HD13 0.07 -0.02 -0.15 -0.04 0.93 0.78 2c41G1 LEU 93 HD23 0.02 0.02 -0.09 -0.04 0.89 0.80 2c41G1 THR 94 H 0.07 0.10 0.13 -0.55 8.28 8.04 2c41G1 THR 94 HA 0.32 0.22 0.73 -0.75 4.39 4.90 2c41G1 THR 94 HB 0.09 -0.02 0.18 -0.04 4.32 4.53 2c41G1 THR 94 HG23 0.10 0.05 0.06 -0.04 1.22 1.39 2c41G1 VAL 95 H -0.15 0.20 0.17 -0.55 8.24 7.91 2c41G1 VAL 95 HA -0.06 0.15 0.45 -0.75 4.13 3.92 2c41G1 VAL 95 HB -0.18 -0.03 0.16 -0.04 2.12 2.02 2c41G1 VAL 95 HG13 -0.04 0.02 -0.05 -0.04 0.97 0.86 2c41G1 VAL 95 HG23 -0.54 0.07 0.18 -0.04 0.95 0.62 2c41G1 LYS 96 H -0.03 0.09 -0.06 -0.55 8.42 7.86 2c41G1 LYS 96 HA -0.01 0.14 0.44 -0.75 4.32 4.13 2c41G1 LYS 96 HB2 0.00 0.05 0.11 -0.04 1.87 1.99 2c41G1 LYS 96 HB3 0.01 -0.08 0.07 -0.04 1.79 1.74 2c41G1 LYS 96 HG2 0.01 -0.01 -0.20 -0.04 1.46 1.22 2c41G1 LYS 96 HG3 0.01 0.06 0.03 -0.04 1.46 1.52 2c41G1 LYS 96 HD2 0.02 0.03 0.02 -0.04 1.69 1.71 2c41G1 LYS 96 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 2c41G1 LYS 96 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2c41G1 LYS 96 HE3 0.02 0.07 0.01 -0.04 2.99 3.05 2c41G1 GLN 97 H -0.01 0.01 -0.32 -0.55 8.47 7.60 2c41G1 GLN 97 HA -0.03 0.06 0.42 -0.75 4.36 4.06 2c41G1 GLN 97 HB2 0.00 0.00 0.14 -0.04 2.15 2.26 2c41G1 GLN 97 HB3 -0.01 0.08 -0.01 -0.04 2.02 2.04 2c41G1 GLN 97 HG2 0.00 0.06 0.04 -0.04 2.40 2.46 2c41G1 GLN 97 HG3 0.01 -0.07 0.04 -0.04 2.39 2.33 2c41G1 GLN 97 HE21 0.02 0.05 0.03 -0.04 6.97 7.03 2c41G1 GLN 97 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 2c41G1 MET 98 H -0.12 0.51 -0.18 -0.55 8.47 8.13 2c41G1 MET 98 HA -0.46 0.04 0.43 -0.75 4.52 3.77 2c41G1 MET 98 HB2 -0.32 0.12 0.14 -0.04 2.15 2.05 2c41G1 MET 98 HB3 -1.27 -0.03 -0.02 -0.04 2.03 0.67 2c41G1 MET 98 HG2 -0.10 -0.02 -0.06 -0.04 2.63 2.41 2c41G1 MET 98 HG3 -0.08 0.19 -0.10 -0.04 2.56 2.53 2c41G1 MET 98 HE3 0.18 -0.02 -0.28 -0.04 2.10 1.94 2c41G1 ILE 99 H -0.15 0.53 -0.14 -0.55 8.25 7.94 2c41G1 ILE 99 HA -0.09 0.01 0.42 -0.75 4.18 3.77 2c41G1 ILE 99 HB -0.02 0.10 0.14 -0.04 1.89 2.08 2c41G1 ILE 99 HG12 0.02 -0.04 0.02 -0.04 1.49 1.45 2c41G1 ILE 99 HG13 0.03 0.05 0.05 -0.04 1.21 1.30 2c41G1 ILE 99 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.82 2c41G1 ILE 99 HD13 -0.13 -0.01 -0.05 -0.04 0.88 0.64 2c41G1 GLU 100 H -0.06 0.55 -0.09 -0.55 8.60 8.46 2c41G1 GLU 100 HA 0.01 0.02 0.43 -0.75 4.29 3.99 2c41G1 GLU 100 HB2 -0.02 0.05 0.16 -0.04 2.09 2.23 2c41G1 GLU 100 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.93 2c41G1 GLU 100 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 2c41G1 GLU 100 HG3 0.00 0.13 0.06 -0.04 2.34 2.49 2c41G1 GLU 101 H -0.09 0.64 -0.13 -0.55 8.60 8.47 2c41G1 GLU 101 HA -0.01 -0.01 0.46 -0.75 4.29 3.97 2c41G1 GLU 101 HB2 -0.04 0.04 0.12 -0.04 2.09 2.17 2c41G1 GLU 101 HB3 -0.13 0.14 0.17 -0.04 1.99 2.13 2c41G1 GLU 101 HG2 0.05 -0.01 -0.20 -0.04 2.34 2.15 2c41G1 GLU 101 HG3 0.01 -0.05 0.01 -0.04 2.34 2.27 2c41G1 ALA 102 H -0.17 0.63 -0.12 -0.55 8.40 8.19 2c41G1 ALA 102 HA -0.06 -0.01 0.42 -0.75 4.34 3.94 2c41G1 ALA 102 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 2c41G1 ILE 103 H 0.06 0.65 -0.11 -0.55 8.25 8.31 2c41G1 ILE 103 HA 0.22 -0.02 0.41 -0.75 4.18 4.03 2c41G1 ILE 103 HB 0.07 0.13 0.16 -0.04 1.89 2.20 2c41G1 ILE 103 HG12 0.13 -0.02 0.04 -0.04 1.49 1.61 2c41G1 ILE 103 HG13 0.12 0.08 0.06 -0.04 1.21 1.42 2c41G1 ILE 103 HG23 0.10 -0.02 -0.10 -0.04 0.93 0.86 2c41G1 ILE 103 HD13 0.08 -0.01 -0.25 -0.04 0.88 0.66 2c41G1 ALA 104 H 0.04 0.59 -0.10 -0.55 8.40 8.38 2c41G1 ALA 104 HA 0.05 -0.01 0.45 -0.75 4.34 4.07 2c41G1 ALA 104 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 2c41G1 ASN 105 H 0.01 0.65 -0.07 -0.55 8.53 8.58 2c41G1 ASN 105 HA -0.01 -0.02 0.56 -0.75 4.76 4.53 2c41G1 ASN 105 HB2 -0.08 0.16 0.20 -0.04 2.88 3.12 2c41G1 ASN 105 HB3 -0.10 -0.07 0.03 -0.04 2.79 2.61 2c41G1 ASN 105 HD21 -0.02 0.19 0.05 -0.04 7.03 7.20 2c41G1 ASN 105 HD22 -0.04 -0.03 -0.04 -0.04 7.74 7.59 2c41G1 HIS 106 H 0.10 0.76 -0.01 -0.55 8.41 8.71 2c41G1 HIS 106 HA 0.11 -0.04 0.47 -0.75 4.63 4.43 2c41G1 HIS 106 HB2 0.14 0.14 0.20 -0.04 3.26 3.70 2c41G1 HIS 106 HB3 0.20 -0.03 0.00 -0.04 3.20 3.33 2c41G1 HIS 106 HD2 0.18 0.00 -0.28 -0.04 6.97 6.83 2c41G1 HIS 106 HE1 0.64 -0.01 -0.02 -0.04 7.75 8.31 2c41G1 GLU 107 H 0.14 0.67 -0.13 -0.55 8.60 8.74 2c41G1 GLU 107 HA 0.09 -0.03 0.44 -0.75 4.29 4.04 2c41G1 GLU 107 HB2 0.06 0.14 0.19 -0.04 2.09 2.44 2c41G1 GLU 107 HB3 0.05 -0.06 0.04 -0.04 1.99 1.97 2c41G1 GLU 107 HG2 0.08 -0.07 0.03 -0.04 2.34 2.34 2c41G1 GLU 107 HG3 0.11 0.18 0.07 -0.04 2.34 2.67 2c41G1 LEU 108 H 0.03 0.57 -0.09 -0.55 8.37 8.34 2c41G1 LEU 108 HA 0.00 0.00 0.53 -0.75 4.35 4.13 2c41G1 LEU 108 HB2 0.00 0.05 0.14 -0.04 1.64 1.80 2c41G1 LEU 108 HB3 -0.01 0.12 0.19 -0.04 1.64 1.91 2c41G1 LEU 108 HG -0.01 -0.06 0.00 -0.04 1.64 1.54 2c41G1 LEU 108 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.84 2c41G1 LEU 108 HD23 -0.02 -0.03 -0.31 -0.04 0.89 0.49 2c41G1 ILE 109 H -0.03 0.62 -0.07 -0.55 8.25 8.22 2c41G1 ILE 109 HA -0.09 -0.02 0.43 -0.75 4.18 3.74 2c41G1 ILE 109 HB -0.25 0.12 0.19 -0.04 1.89 1.90 2c41G1 ILE 109 HG12 -0.10 -0.08 0.02 -0.04 1.49 1.30 2c41G1 ILE 109 HG13 -0.08 0.17 0.09 -0.04 1.21 1.34 2c41G1 ILE 109 HG23 -0.57 -0.02 -0.11 -0.04 0.93 0.19 2c41G1 ILE 109 HD13 -0.06 -0.01 -0.07 -0.04 0.88 0.69 2c41G1 ILE 110 H 0.01 0.77 -0.06 -0.55 8.25 8.42 2c41G1 ILE 110 HA 0.07 -0.03 0.42 -0.75 4.18 3.88 2c41G1 ILE 110 HB 0.08 0.11 0.17 -0.04 1.89 2.21 2c41G1 ILE 110 HG12 0.16 -0.02 -0.01 -0.04 1.49 1.58 2c41G1 ILE 110 HG13 0.13 -0.00 0.03 -0.04 1.21 1.32 2c41G1 ILE 110 HG23 0.16 -0.02 -0.12 -0.04 0.93 0.91 2c41G1 ILE 110 HD13 0.15 -0.00 -0.30 -0.04 0.88 0.69 2c41G1 THR 111 H 0.03 0.65 -0.09 -0.55 8.28 8.32 2c41G1 THR 111 HA 0.03 -0.02 0.46 -0.75 4.39 4.11 2c41G1 THR 111 HB 0.00 0.14 0.20 -0.04 4.32 4.62 2c41G1 THR 111 HG23 -0.01 -0.03 -0.06 -0.04 1.22 1.09 2c41G1 GLU 112 H -0.02 0.66 -0.09 -0.55 8.60 8.60 2c41G1 GLU 112 HA -0.05 -0.02 0.45 -0.75 4.29 3.91 2c41G1 GLU 112 HB2 -0.07 0.10 0.18 -0.04 2.09 2.25 2c41G1 GLU 112 HB3 -0.10 -0.08 0.02 -0.04 1.99 1.80 2c41G1 GLU 112 HG2 -0.04 -0.06 0.03 -0.04 2.34 2.23 2c41G1 GLU 112 HG3 -0.03 0.22 0.06 -0.04 2.34 2.56 2c41G1 MET 113 H -0.08 0.77 -0.04 -0.55 8.47 8.58 2c41G1 MET 113 HA -0.45 -0.03 0.44 -0.75 4.52 3.72 2c41G1 MET 113 HB2 -0.07 0.11 0.16 -0.04 2.15 2.31 2c41G1 MET 113 HB3 -0.10 -0.01 0.03 -0.04 2.03 1.91 2c41G1 MET 113 HG2 -0.14 -0.08 0.03 -0.04 2.63 2.40 2c41G1 MET 113 HG3 -0.11 0.15 0.04 -0.04 2.56 2.59 2c41G1 MET 113 HE3 0.14 -0.01 -0.06 -0.04 2.10 2.13 2c41G1 HIS 114 H 0.10 0.56 -0.15 -0.55 8.41 8.38 2c41G1 HIS 114 HA -0.02 0.01 0.53 -0.75 4.63 4.40 2c41G1 HIS 114 HB2 -0.03 0.18 0.20 -0.04 3.26 3.58 2c41G1 HIS 114 HB3 -0.01 -0.05 0.02 -0.04 3.20 3.11 2c41G1 HIS 114 HD2 0.01 -0.03 0.01 -0.04 6.97 6.91 2c41G1 HIS 114 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.66 2c41G1 GLN 115 H 0.02 0.57 -0.03 -0.55 8.47 8.49 2c41G1 GLN 115 HA 0.01 -0.00 0.47 -0.75 4.36 4.08 2c41G1 GLN 115 HB2 -0.05 0.12 0.21 -0.04 2.15 2.40 2c41G1 GLN 115 HB3 -0.03 -0.06 0.04 -0.04 2.02 1.93 2c41G1 GLN 115 HG2 -0.00 -0.06 0.05 -0.04 2.40 2.34 2c41G1 GLN 115 HG3 0.01 0.13 0.10 -0.04 2.39 2.59 2c41G1 GLN 115 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2c41G1 GLN 115 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 2c41G1 ASP 116 H -0.19 0.80 -0.05 -0.55 8.40 8.42 2c41G1 ASP 116 HA -0.08 -0.01 0.41 -0.75 4.63 4.19 2c41G1 ASP 116 HB2 -0.93 0.06 0.10 -0.04 2.71 1.90 2c41G1 ASP 116 HB3 -0.52 -0.08 0.02 -0.04 2.70 2.09 2c41G1 ALA 117 H -0.13 0.65 -0.16 -0.55 8.40 8.21 2c41G1 ALA 117 HA 0.23 -0.03 0.55 -0.75 4.34 4.34 2c41G1 ALA 117 HB3 0.04 0.03 0.14 -0.04 1.41 1.57 2c41G1 GLU 118 H 0.01 0.51 -0.21 -0.55 8.60 8.37 2c41G1 GLU 118 HA 0.03 -0.01 0.43 -0.75 4.29 3.99 2c41G1 GLU 118 HB2 0.03 0.05 0.14 -0.04 2.09 2.26 2c41G1 GLU 118 HB3 0.01 0.21 0.20 -0.04 1.99 2.37 2c41G1 GLU 118 HG2 0.02 -0.00 0.01 -0.04 2.34 2.32 2c41G1 GLU 118 HG3 0.01 -0.02 -0.15 -0.04 2.34 2.14 2c41G1 ILE 119 H 0.01 0.52 -0.08 -0.55 8.25 8.16 2c41G1 ILE 119 HA 0.02 0.00 0.44 -0.75 4.18 3.89 2c41G1 ILE 119 HB 0.03 0.10 0.15 -0.04 1.89 2.12 2c41G1 ILE 119 HG12 0.01 -0.06 0.02 -0.04 1.49 1.42 2c41G1 ILE 119 HG13 0.00 0.18 0.07 -0.04 1.21 1.42 2c41G1 ILE 119 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.73 2c41G1 ILE 119 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.75 2c41G1 ALA 120 H 0.09 0.62 -0.15 -0.55 8.40 8.41 2c41G1 ALA 120 HA 0.05 -0.00 0.46 -0.75 4.34 4.10 2c41G1 ALA 120 HB3 0.10 0.04 0.09 -0.04 1.41 1.60 2c41G1 THR 121 H 0.04 0.64 -0.15 -0.55 8.28 8.26 2c41G1 THR 121 HA 0.02 -0.05 0.29 -0.75 4.39 3.90 2c41G1 THR 121 HB 0.02 0.13 0.17 -0.04 4.32 4.61 2c41G1 THR 121 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.06 2c41G1 GLU 122 H 0.02 0.64 -0.09 -0.55 8.60 8.62 2c41G1 GLU 122 HA 0.01 0.02 0.45 -0.75 4.29 4.01 2c41G1 GLU 122 HB2 0.02 0.13 0.16 -0.04 2.09 2.35 2c41G1 GLU 122 HB3 0.01 -0.08 0.06 -0.04 1.99 1.94 2c41G1 GLU 122 HG2 0.01 -0.06 0.05 -0.04 2.34 2.29 2c41G1 GLU 122 HG3 0.02 0.30 0.11 -0.04 2.34 2.73 2c41G1 ALA 123 H 0.02 0.39 -0.37 -0.55 8.40 7.89 2c41G1 ALA 123 HA 0.01 0.03 0.55 -0.75 4.34 4.18 2c41G1 ALA 123 HB3 0.02 -0.01 0.03 -0.04 1.41 1.40 2c41G1 GLY 124 H 0.01 0.47 -0.57 -0.55 8.43 7.80 2c41G1 GLY 124 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 2c41G1 GLY 124 HA3 0.00 0.06 0.55 -0.51 4.01 4.11 2c41G1 ASP 125 H 0.01 0.56 -0.21 -0.55 8.40 8.22 2c41G1 ASP 125 HA -0.00 0.11 0.58 -0.75 4.63 4.56 2c41G1 ASP 125 HB2 0.00 0.12 0.02 -0.04 2.71 2.81 2c41G1 ASP 125 HB3 0.01 -0.00 0.21 -0.04 2.70 2.88 2c41G1 ILE 126 H -0.00 0.45 0.09 -0.55 8.25 8.23 2c41G1 ILE 126 HA 0.00 0.07 0.26 -0.75 4.18 3.76 2c41G1 ILE 126 HB -0.00 0.00 0.03 -0.04 1.89 1.87 2c41G1 ILE 126 HG12 -0.01 0.06 0.14 -0.04 1.49 1.64 2c41G1 ILE 126 HG13 -0.01 -0.03 -0.07 -0.04 1.21 1.06 2c41G1 ILE 126 HG23 0.00 0.06 -0.02 -0.04 0.93 0.93 2c41G1 ILE 126 HD13 -0.01 0.01 0.01 -0.04 0.88 0.86 2c41G1 GLY 127 H -0.02 0.14 -0.14 -0.55 8.43 7.86 2c41G1 GLY 127 HA2 -0.03 0.09 0.42 -0.51 4.01 3.98 2c41G1 GLY 127 HA3 -0.04 0.10 0.26 -0.51 4.01 3.83 2c41G1 THR 128 H -0.05 0.14 -0.20 -0.55 8.28 7.63 2c41G1 THR 128 HA -0.20 0.06 0.43 -0.75 4.39 3.92 2c41G1 THR 128 HB -0.04 0.08 0.09 -0.04 4.32 4.41 2c41G1 THR 128 HG23 -0.23 0.01 -0.06 -0.04 1.22 0.90 2c41G1 ALA 129 H -0.01 0.53 -0.14 -0.55 8.40 8.23 2c41G1 ALA 129 HA 0.12 0.01 0.50 -0.75 4.34 4.21 2c41G1 ALA 129 HB3 0.03 0.03 0.04 -0.04 1.41 1.46 2c41G1 ASP 130 H -0.03 0.49 -0.29 -0.55 8.40 8.02 2c41G1 ASP 130 HA -0.01 0.00 0.40 -0.75 4.63 4.28 2c41G1 ASP 130 HB2 -0.02 0.05 0.12 -0.04 2.71 2.82 2c41G1 ASP 130 HB3 -0.03 0.14 0.18 -0.04 2.70 2.95 2c41G1 LEU 131 H -0.10 0.53 -0.09 -0.55 8.37 8.16 2c41G1 LEU 131 HA -0.07 -0.00 0.44 -0.75 4.35 3.97 2c41G1 LEU 131 HB2 -0.15 0.04 0.12 -0.04 1.64 1.61 2c41G1 LEU 131 HB3 -0.36 0.12 0.19 -0.04 1.64 1.56 2c41G1 LEU 131 HG -0.19 -0.03 -0.20 -0.04 1.64 1.18 2c41G1 LEU 131 HD13 -0.07 -0.02 0.00 -0.04 0.93 0.80 2c41G1 LEU 131 HD23 -0.20 -0.00 -0.10 -0.04 0.89 0.55 2c41G1 TYR 132 H -0.17 0.59 -0.09 -0.55 8.29 8.07 2c41G1 TYR 132 HA -0.01 -0.02 0.43 -0.75 4.56 4.20 2c41G1 TYR 132 HB2 -0.04 0.13 0.16 -0.04 3.06 3.27 2c41G1 TYR 132 HB3 -0.05 0.03 0.04 -0.04 2.98 2.96 2c41G1 TYR 132 HD2 -0.01 -0.02 -0.16 -0.04 7.15 6.92 2c41G1 TYR 132 HE2 -0.00 0.00 -0.10 -0.04 6.85 6.71 2c41G1 THR 133 H 0.05 0.50 -0.23 -0.55 8.28 8.06 2c41G1 THR 133 HA -0.03 -0.01 0.38 -0.75 4.39 3.97 2c41G1 THR 133 HB 0.00 0.08 0.18 -0.04 4.32 4.54 2c41G1 THR 133 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.09 2c41G1 ARG 134 H 0.01 0.64 -0.08 -0.55 8.46 8.47 2c41G1 ARG 134 HA 0.00 0.03 0.58 -0.75 4.34 4.20 2c41G1 ARG 134 HB2 -0.01 -0.02 0.10 -0.04 1.90 1.94 2c41G1 ARG 134 HB3 -0.01 0.12 0.21 -0.04 1.80 2.08 2c41G1 ARG 134 HG2 -0.01 -0.00 -0.20 -0.04 1.67 1.42 2c41G1 ARG 134 HG3 -0.01 -0.06 -0.01 -0.04 1.67 1.56 2c41G1 ARG 134 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2c41G1 ARG 134 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.15 2c41G1 LEU 135 H 0.04 0.69 0.03 -0.55 8.37 8.59 2c41G1 LEU 135 HA 0.03 -0.00 0.37 -0.75 4.35 3.99 2c41G1 LEU 135 HB2 0.14 0.07 0.12 -0.04 1.64 1.94 2c41G1 LEU 135 HB3 0.15 -0.06 0.04 -0.04 1.64 1.73 2c41G1 LEU 135 HG 0.02 0.23 0.10 -0.04 1.64 1.94 2c41G1 LEU 135 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.89 2c41G1 LEU 135 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 2c41G1 VAL 136 H 0.06 0.62 -0.23 -0.55 8.24 8.15 2c41G1 VAL 136 HA 0.18 -0.03 0.33 -0.75 4.13 3.85 2c41G1 VAL 136 HB -0.04 0.15 0.10 -0.04 2.12 2.29 2c41G1 VAL 136 HG13 -0.10 0.05 -0.05 -0.04 0.97 0.82 2c41G1 VAL 136 HG23 0.02 -0.02 0.05 -0.04 0.95 0.96 2c41G1 GLN 137 H 0.03 0.42 -0.36 -0.55 8.47 8.01 2c41G1 GLN 137 HA 0.04 0.01 0.42 -0.75 4.36 4.07 2c41G1 GLN 137 HB2 0.00 0.16 0.12 -0.04 2.15 2.39 2c41G1 GLN 137 HB3 0.01 -0.07 0.06 -0.04 2.02 1.99 2c41G1 GLN 137 HG2 0.02 -0.07 0.05 -0.04 2.40 2.36 2c41G1 GLN 137 HG3 0.01 0.19 0.14 -0.04 2.39 2.69 2c41G1 GLN 137 HE21 0.00 -0.09 -0.02 -0.04 6.97 6.82 2c41G1 GLN 137 HE22 0.00 0.43 0.03 -0.04 7.69 8.11 2c41G1 THR 138 H -0.04 0.37 -0.17 -0.55 8.28 7.89 2c41G1 THR 138 HA -0.19 0.02 0.58 -0.75 4.39 4.04 2c41G1 THR 138 HB -0.20 0.18 0.16 -0.04 4.32 4.42 2c41G1 THR 138 HG23 -0.50 -0.01 -0.10 -0.04 1.22 0.57 2c41G1 HIS 139 H -0.02 0.45 -0.06 -0.55 8.41 8.22 2c41G1 HIS 139 HA -0.08 -0.01 0.51 -0.75 4.63 4.30 2c41G1 HIS 139 HB2 0.08 0.15 0.16 -0.04 3.26 3.60 2c41G1 HIS 139 HB3 0.19 -0.02 0.03 -0.04 3.20 3.36 2c41G1 HIS 139 HD2 0.07 0.09 -0.15 -0.04 6.97 6.94 2c41G1 HIS 139 HE1 0.18 -0.00 -0.03 -0.04 7.75 7.85 2c41G1 GLN 140 H 0.09 0.54 -0.19 -0.55 8.47 8.36 2c41G1 GLN 140 HA 0.12 0.00 0.45 -0.75 4.36 4.18 2c41G1 GLN 140 HB2 0.08 0.11 0.17 -0.04 2.15 2.46 2c41G1 GLN 140 HB3 0.09 -0.05 0.03 -0.04 2.02 2.06 2c41G1 GLN 140 HG2 0.12 -0.05 0.01 -0.04 2.40 2.43 2c41G1 GLN 140 HG3 0.14 0.08 0.03 -0.04 2.39 2.60 2c41G1 GLN 140 HE21 0.22 -0.01 -0.04 -0.04 6.97 7.10 2c41G1 GLN 140 HE22 0.17 -0.02 -0.03 -0.04 7.69 7.76 2c41G1 LYS 141 H 0.03 0.53 -0.14 -0.55 8.42 8.29 2c41G1 LYS 141 HA 0.46 0.00 0.51 -0.75 4.32 4.53 2c41G1 LYS 141 HB2 0.10 0.05 0.17 -0.04 1.87 2.16 2c41G1 LYS 141 HB3 -0.08 0.14 0.21 -0.04 1.79 2.02 2c41G1 LYS 141 HG2 -0.08 -0.04 -0.19 -0.04 1.46 1.11 2c41G1 LYS 141 HG3 0.48 -0.04 0.05 -0.04 1.46 1.92 2c41G1 LYS 141 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 2c41G1 LYS 141 HD3 0.06 0.01 0.01 -0.04 1.68 1.72 2c41G1 LYS 141 HE2 -0.11 0.06 0.02 -0.04 2.99 2.91 2c41G1 LYS 141 HE3 -0.25 -0.03 -0.05 -0.04 2.99 2.62 2c41G1 HIS 142 H -0.15 0.64 -0.06 -0.55 8.41 8.30 2c41G1 HIS 142 HA -0.14 -0.02 0.41 -0.75 4.63 4.12 2c41G1 HIS 142 HB2 -0.56 0.12 0.18 -0.04 3.26 2.96 2c41G1 HIS 142 HB3 -0.27 -0.06 0.00 -0.04 3.20 2.83 2c41G1 HIS 142 HD2 -0.26 -0.06 -0.03 -0.04 6.97 6.57 2c41G1 HIS 142 HE1 -0.11 -0.02 -0.01 -0.04 7.75 7.56 2c41G1 ARG 143 H -0.01 0.65 -0.14 -0.55 8.46 8.41 2c41G1 ARG 143 HA 0.10 -0.03 0.40 -0.75 4.34 4.05 2c41G1 ARG 143 HB2 0.10 0.02 0.09 -0.04 1.90 2.06 2c41G1 ARG 143 HB3 0.14 0.13 0.16 -0.04 1.80 2.19 2c41G1 ARG 143 HG2 0.16 -0.02 -0.21 -0.04 1.67 1.55 2c41G1 ARG 143 HG3 0.14 -0.04 0.04 -0.04 1.67 1.77 2c41G1 ARG 143 HD2 0.12 -0.02 -0.06 -0.04 3.22 3.23 2c41G1 ARG 143 HD3 0.12 0.02 -0.02 -0.04 3.22 3.30 2c41G1 TRP 144 H 0.37 0.52 -0.19 -0.55 7.97 8.12 2c41G1 TRP 144 HA 0.08 -0.01 0.41 -0.75 4.62 4.35 2c41G1 TRP 144 HB2 0.08 -0.02 0.11 -0.04 3.23 3.36 2c41G1 TRP 144 HB3 0.16 0.17 0.24 -0.04 3.23 3.76 2c41G1 TRP 144 HD1 0.01 -0.04 -0.00 -0.04 7.22 7.15 2c41G1 TRP 144 HE1 -0.07 -0.02 -0.05 -0.04 10.20 10.02 2c41G1 TRP 144 HE3 0.24 0.04 0.09 -0.04 7.59 7.91 2c41G1 TRP 144 HZ2 -0.10 -0.01 -0.02 -0.04 7.44 7.26 2c41G1 TRP 144 HZ3 0.27 -0.02 0.00 -0.04 7.13 7.35 2c41G1 TRP 144 HH2 0.04 -0.02 -0.01 -0.04 7.19 7.16 2c41G1 PHE 145 H 0.26 0.60 -0.01 -0.55 8.34 8.63 2c41G1 PHE 145 HA -0.67 -0.01 0.41 -0.75 4.62 3.59 2c41G1 PHE 145 HB2 -0.11 0.14 0.20 -0.04 3.15 3.34 2c41G1 PHE 145 HB3 -0.08 -0.04 -0.04 -0.04 3.06 2.85 2c41G1 PHE 145 HD2 -0.41 0.05 0.04 -0.04 7.28 6.92 2c41G1 PHE 145 HE2 -0.28 -0.02 -0.00 -0.04 7.38 7.04 2c41G1 PHE 145 HZ -0.15 -0.01 -0.01 -0.04 7.32 7.10 2c41G1 LEU 146 H 0.18 0.62 -0.14 -0.55 8.37 8.48 2c41G1 LEU 146 HA 0.19 -0.03 0.38 -0.75 4.35 4.14 2c41G1 LEU 146 HB2 0.16 0.12 0.15 -0.04 1.64 2.02 2c41G1 LEU 146 HB3 0.13 -0.03 0.01 -0.04 1.64 1.70 2c41G1 LEU 146 HG 0.17 0.04 0.04 -0.04 1.64 1.86 2c41G1 LEU 146 HD13 0.31 -0.02 -0.16 -0.04 0.93 1.02 2c41G1 LEU 146 HD23 0.16 -0.02 0.01 -0.04 0.89 0.99 2c41G1 LYS 147 H 0.14 0.69 -0.04 -0.55 8.42 8.66 2c41G1 LYS 147 HA 0.10 -0.03 0.42 -0.75 4.32 4.06 2c41G1 LYS 147 HB2 0.18 0.16 0.18 -0.04 1.87 2.35 2c41G1 LYS 147 HB3 0.12 -0.07 -0.02 -0.04 1.79 1.78 2c41G1 LYS 147 HG2 0.10 -0.07 0.03 -0.04 1.46 1.48 2c41G1 LYS 147 HG3 0.13 0.06 0.08 -0.04 1.46 1.69 2c41G1 LYS 147 HD2 0.11 -0.05 -0.05 -0.04 1.69 1.67 2c41G1 LYS 147 HD3 0.17 0.02 -0.10 -0.04 1.68 1.73 2c41G1 LYS 147 HE2 0.09 -0.02 -0.03 -0.04 2.99 2.99 2c41G1 LYS 147 HE3 0.11 0.01 -0.03 -0.04 2.99 3.03 2c41G1 GLU 148 H 0.01 0.54 -0.25 -0.55 8.60 8.36 2c41G1 GLU 148 HA -0.01 -0.02 0.45 -0.75 4.29 3.96 2c41G1 GLU 148 HB2 -0.32 0.22 0.17 -0.04 2.09 2.11 2c41G1 GLU 148 HB3 -0.27 -0.08 0.03 -0.04 1.99 1.62 2c41G1 GLU 148 HG2 -0.22 0.30 0.04 -0.04 2.34 2.42 2c41G1 GLU 148 HG3 -0.26 -0.07 0.00 -0.04 2.34 1.97 2c41G1 PHE 149 H 0.21 0.41 -0.20 -0.55 8.34 8.21 2c41G1 PHE 149 HA -0.07 0.00 0.41 -0.75 4.62 4.21 2c41G1 PHE 149 HB2 -0.04 0.22 0.15 -0.04 3.15 3.45 2c41G1 PHE 149 HB3 -0.04 -0.10 0.04 -0.04 3.06 2.93 2c41G1 PHE 149 HD2 -0.09 0.14 0.05 -0.04 7.28 7.34 2c41G1 PHE 149 HE2 -0.11 -0.04 -0.04 -0.04 7.38 7.15 2c41G1 PHE 149 HZ -0.14 -0.03 -0.06 -0.04 7.32 7.06 2c41G1 LEU 150 H 0.09 0.38 -0.52 -0.55 8.37 7.77 2c41G1 LEU 150 HA 0.06 0.04 0.63 -0.75 4.35 4.32 2c41G1 LEU 150 HB2 0.06 0.19 0.10 -0.04 1.64 1.94 2c41G1 LEU 150 HB3 0.04 -0.09 0.10 -0.04 1.64 1.65 2c41G1 LEU 150 HG 0.09 0.15 -0.05 -0.04 1.64 1.78 2c41G1 LEU 150 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.85 2c41G1 LEU 150 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 2c41G1 ALA 151 H 0.01 0.35 -0.20 -0.55 8.40 8.01 2c41G1 ALA 151 HA 0.01 -0.01 0.55 -0.75 4.34 4.14 2c41G1 ALA 151 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 2c41G1 LYS 152 H 0.00 0.14 0.19 -0.55 8.42 8.20 2c41G1 LYS 152 HA -0.01 0.14 0.89 -0.75 4.32 4.59 2c41G1 LYS 152 HB2 0.00 0.05 0.09 -0.04 1.87 1.97 2c41G1 LYS 152 HB3 0.00 -0.15 0.16 -0.04 1.79 1.76 2c41G1 LYS 152 HG2 0.01 -0.04 0.03 -0.04 1.46 1.41 2c41G1 LYS 152 HG3 0.01 0.20 -0.29 -0.04 1.46 1.34 2c41G1 LYS 152 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 2c41G1 LYS 152 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 2c41G1 LYS 152 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 2c41G1 LYS 152 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 2c41G1 GLY 153 H -0.01 -0.15 0.19 -0.55 8.43 7.93 2c41G1 GLY 153 HA2 -0.01 0.04 0.35 -0.51 4.01 3.89 2c41G1 GLY 153 HA3 -0.01 0.16 0.43 -0.51 4.01 4.09 2c41G1 ASP 154 H -0.02 -0.07 -0.05 -0.55 8.40 7.71 2c41G1 ASP 154 HA -0.02 0.24 0.59 -0.75 4.63 4.69 2c41G1 ASP 154 HB2 -0.04 0.06 0.09 -0.04 2.71 2.78 2c41G1 ASP 154 HB3 -0.05 0.13 -0.00 -0.04 2.70 2.74 2c41G1 GLY 155 H -0.01 0.33 -0.18 -0.55 8.43 8.02 2c41G1 GLY 155 HA2 -0.01 0.04 0.22 -0.51 4.01 3.74 2c41G1 GLY 155 HA3 -0.01 0.18 0.45 -0.51 4.01 4.12 2c41G1 LEU 156 H -0.02 -0.17 -0.31 -0.55 8.37 7.33 2c41G1 LEU 156 HA -0.01 0.27 0.91 -0.75 4.35 4.77 2c41G1 LEU 156 HB2 -0.02 -0.11 0.02 -0.04 1.64 1.49 2c41G1 LEU 156 HB3 -0.01 0.03 -0.04 -0.04 1.64 1.58 2c41G1 LEU 156 HG -0.02 0.09 -0.19 -0.04 1.64 1.48 2c41G1 LEU 156 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.83 2c41G1 LEU 156 HD23 -0.01 0.04 -0.08 -0.04 0.89 0.80 2c41G1 VAL 157 H -0.02 -0.13 0.12 -0.55 8.24 7.67 2c41G1 VAL 157 HA -0.00 0.28 0.86 -0.75 4.13 4.51 2c41G1 VAL 157 HB 0.00 0.02 0.13 -0.04 2.12 2.23 2c41G1 VAL 157 HG13 -0.00 0.01 -0.15 -0.04 0.97 0.78 2c41G1 VAL 157 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.79 2c41G1 SER 158 H -0.01 -0.09 0.04 -0.55 8.46 7.86 2c41G1 SER 158 HA -0.00 0.33 0.52 -0.75 4.49 4.59 2c41G1 SER 158 HB2 -0.00 0.09 0.18 -0.04 3.95 4.18 2c41G1 SER 158 HB3 -0.01 0.20 -0.13 -0.04 3.93 3.96