============================================================================= 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 21 0.840 42.487 28.476 71.346 -99.200 -91.000 TYR 24 0.840 48.700 34.017 71.894 -99.200 -91.000 TYR 27 0.840 53.138 30.956 69.328 -99.200 -91.000 HIS 28 0.900 49.466 26.436 77.806 -99.200 -91.000 TRP 29 1.040 49.492 22.405 74.355 -99.200 -91.000 TRP6 29 1.020 48.264 22.179 72.343 -99.200 -91.000 TYR 32 0.840 62.763 25.921 74.193 -99.200 -91.000 PHE 36 1.000 56.667 24.915 80.936 -99.200 -91.000 HIS 40 0.900 52.122 25.629 80.284 -99.200 -91.000 PHE 43 1.000 53.921 31.924 74.699 -99.200 -91.000 PHE 51 1.000 37.753 29.284 73.029 -99.200 -91.000 TYR 75 0.840 37.662 27.740 61.137 -99.200 -91.000 HIS 101 0.900 48.462 39.228 69.250 -99.200 -91.000 HIS 109 0.900 43.492 50.189 64.343 -99.200 -91.000 TYR 127 0.840 35.835 43.821 62.527 -99.200 -91.000 HIS 134 0.900 44.176 40.436 68.270 -99.200 -91.000 HIS 137 0.900 46.155 39.189 73.790 -99.200 -91.000 TRP 139 1.040 53.107 46.937 77.111 -99.200 -91.000 TRP6 139 1.020 51.564 46.829 78.901 -99.200 -91.000 PHE 140 1.000 50.828 41.885 79.515 -99.200 -91.000 PHE 144 1.000 57.395 37.815 78.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c41J1 THR 6 HA 0.00 0.01 0.23 -0.75 4.39 3.88 2c41J1 THR 6 HB 0.00 -0.02 0.11 -0.04 4.32 4.38 2c41J1 THR 6 HG23 0.00 0.04 0.06 -0.04 1.22 1.27 2c41J1 LEU 7 H 0.00 0.18 0.14 -0.55 8.37 8.15 2c41J1 LEU 7 HA 0.01 0.10 0.53 -0.75 4.35 4.24 2c41J1 LEU 7 HB2 0.01 0.04 0.12 -0.04 1.64 1.77 2c41J1 LEU 7 HB3 0.01 0.04 0.14 -0.04 1.64 1.78 2c41J1 LEU 7 HG 0.01 0.03 -0.10 -0.04 1.64 1.54 2c41J1 LEU 7 HD13 0.01 0.03 0.05 -0.04 0.93 0.97 2c41J1 LEU 7 HD23 0.00 -0.06 0.11 -0.04 0.89 0.91 2c41J1 LYS 8 H 0.01 0.10 -0.09 -0.55 8.42 7.88 2c41J1 LYS 8 HA 0.01 0.09 0.49 -0.75 4.32 4.15 2c41J1 LYS 8 HB2 0.00 -0.04 0.07 -0.04 1.87 1.86 2c41J1 LYS 8 HB3 0.00 0.11 -0.02 -0.04 1.79 1.84 2c41J1 LYS 8 HG2 0.00 0.08 0.04 -0.04 1.46 1.54 2c41J1 LYS 8 HG3 0.00 0.03 0.07 -0.04 1.46 1.52 2c41J1 LYS 8 HD2 0.00 0.06 0.05 -0.04 1.69 1.76 2c41J1 LYS 8 HD3 0.00 -0.12 0.08 -0.04 1.68 1.60 2c41J1 LYS 8 HE2 0.00 -0.02 0.05 -0.04 2.99 2.98 2c41J1 LYS 8 HE3 0.00 0.07 0.04 -0.04 2.99 3.06 2c41J1 GLU 9 H 0.01 0.19 -0.31 -0.55 8.60 7.94 2c41J1 GLU 9 HA 0.01 0.06 0.57 -0.75 4.29 4.18 2c41J1 GLU 9 HB2 0.01 -0.02 0.07 -0.04 2.09 2.10 2c41J1 GLU 9 HB3 0.00 -0.01 0.06 -0.04 1.99 2.00 2c41J1 GLU 9 HG2 0.00 -0.00 0.11 -0.04 2.34 2.41 2c41J1 GLU 9 HG3 0.00 0.04 0.00 -0.04 2.34 2.34 2c41J1 GLN 10 H 0.01 0.29 -0.20 -0.55 8.47 8.03 2c41J1 GLN 10 HA 0.01 0.05 0.55 -0.75 4.36 4.22 2c41J1 GLN 10 HB2 0.01 0.11 0.21 -0.04 2.15 2.45 2c41J1 GLN 10 HB3 0.02 -0.03 0.04 -0.04 2.02 2.00 2c41J1 GLN 10 HG2 0.01 -0.02 0.03 -0.04 2.40 2.37 2c41J1 GLN 10 HG3 0.01 0.17 0.03 -0.04 2.39 2.57 2c41J1 GLN 10 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.87 2c41J1 GLN 10 HE22 0.01 0.02 -0.04 -0.04 7.69 7.63 2c41J1 VAL 11 H 0.02 0.49 -0.06 -0.55 8.24 8.15 2c41J1 VAL 11 HA 0.07 0.00 0.42 -0.75 4.13 3.86 2c41J1 VAL 11 HB 0.02 0.18 0.17 -0.04 2.12 2.45 2c41J1 VAL 11 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.86 2c41J1 VAL 11 HG23 0.03 0.02 0.01 -0.04 0.95 0.98 2c41J1 LEU 12 H 0.02 0.45 -0.16 -0.55 8.37 8.13 2c41J1 LEU 12 HA 0.02 -0.01 0.39 -0.75 4.35 3.99 2c41J1 LEU 12 HB2 0.01 0.05 0.16 -0.04 1.64 1.83 2c41J1 LEU 12 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 2c41J1 LEU 12 HG 0.01 0.09 0.07 -0.04 1.64 1.76 2c41J1 LEU 12 HD13 0.00 0.01 -0.09 -0.04 0.93 0.81 2c41J1 LEU 12 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.83 2c41J1 THR 13 H 0.02 0.57 -0.25 -0.55 8.28 8.07 2c41J1 THR 13 HA 0.02 -0.01 0.49 -0.75 4.39 4.14 2c41J1 THR 13 HB 0.02 0.19 0.24 -0.04 4.32 4.72 2c41J1 THR 13 HG23 0.01 -0.03 -0.06 -0.04 1.22 1.10 2c41J1 THR 14 H 0.05 0.50 -0.14 -0.55 8.28 8.14 2c41J1 THR 14 HA 0.02 0.01 0.39 -0.75 4.39 4.06 2c41J1 THR 14 HB -0.00 -0.09 0.06 -0.04 4.32 4.25 2c41J1 THR 14 HG23 0.02 0.08 0.07 -0.04 1.22 1.35 2c41J1 LEU 15 H 0.10 0.51 -0.15 -0.55 8.37 8.28 2c41J1 LEU 15 HA 0.18 -0.03 0.43 -0.75 4.35 4.18 2c41J1 LEU 15 HB2 0.04 0.13 0.15 -0.04 1.64 1.92 2c41J1 LEU 15 HB3 0.03 0.04 0.03 -0.04 1.64 1.70 2c41J1 LEU 15 HG 0.08 0.04 0.00 -0.04 1.64 1.72 2c41J1 LEU 15 HD13 -0.03 -0.03 -0.20 -0.04 0.93 0.64 2c41J1 LEU 15 HD23 -0.11 0.00 0.03 -0.04 0.89 0.76 2c41J1 LYS 16 H 0.05 0.58 -0.12 -0.55 8.42 8.37 2c41J1 LYS 16 HA 0.04 -0.09 0.51 -0.75 4.32 4.03 2c41J1 LYS 16 HB2 0.02 0.20 0.21 -0.04 1.87 2.26 2c41J1 LYS 16 HB3 0.02 -0.05 0.02 -0.04 1.79 1.73 2c41J1 LYS 16 HG2 0.01 -0.25 0.06 -0.04 1.46 1.23 2c41J1 LYS 16 HG3 0.01 0.15 0.08 -0.04 1.46 1.67 2c41J1 LYS 16 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.60 2c41J1 LYS 16 HD3 -0.01 -0.00 -0.14 -0.04 1.68 1.49 2c41J1 LYS 16 HE2 0.01 0.05 -0.10 -0.04 2.99 2.90 2c41J1 LYS 16 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.86 2c41J1 ARG 17 H 0.04 0.53 -0.10 -0.55 8.46 8.38 2c41J1 ARG 17 HA 0.04 0.07 0.37 -0.75 4.34 4.07 2c41J1 ARG 17 HB2 0.02 0.07 0.12 -0.04 1.90 2.07 2c41J1 ARG 17 HB3 0.02 0.09 0.18 -0.04 1.80 2.05 2c41J1 ARG 17 HG2 -0.00 -0.07 -0.19 -0.04 1.67 1.37 2c41J1 ARG 17 HG3 0.01 0.01 0.07 -0.04 1.67 1.72 2c41J1 ARG 17 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.09 2c41J1 ARG 17 HD3 -0.00 0.08 0.01 -0.04 3.22 3.27 2c41J1 GLU 18 H 0.07 0.68 -0.08 -0.55 8.60 8.72 2c41J1 GLU 18 HA 0.04 -0.02 0.41 -0.75 4.29 3.96 2c41J1 GLU 18 HB2 0.20 0.09 0.16 -0.04 2.09 2.49 2c41J1 GLU 18 HB3 0.19 -0.07 0.01 -0.04 1.99 2.08 2c41J1 GLU 18 HG2 -0.02 0.08 0.07 -0.04 2.34 2.42 2c41J1 GLU 18 HG3 0.00 -0.04 -0.07 -0.04 2.34 2.19 2c41J1 GLN 19 H 0.08 0.75 -0.11 -0.55 8.47 8.64 2c41J1 GLN 19 HA 0.06 -0.01 0.44 -0.75 4.36 4.10 2c41J1 GLN 19 HB2 0.06 0.05 0.01 -0.04 2.15 2.23 2c41J1 GLN 19 HB3 0.09 0.06 0.19 -0.04 2.02 2.32 2c41J1 GLN 19 HG2 0.11 -0.08 -0.08 -0.04 2.40 2.31 2c41J1 GLN 19 HG3 0.04 0.04 0.08 -0.04 2.39 2.51 2c41J1 GLN 19 HE21 0.14 0.68 0.09 -0.04 6.97 7.84 2c41J1 GLN 19 HE22 0.23 -0.09 -0.04 -0.04 7.69 7.76 2c41J1 ALA 20 H 0.11 0.68 -0.10 -0.55 8.40 8.54 2c41J1 ALA 20 HA 0.29 -0.04 0.44 -0.75 4.34 4.27 2c41J1 ALA 20 HB3 0.15 0.06 0.11 -0.04 1.41 1.69 2c41J1 ASN 21 H 0.06 0.66 -0.15 -0.55 8.53 8.55 2c41J1 ASN 21 HA 0.03 -0.05 0.47 -0.75 4.76 4.45 2c41J1 ASN 21 HB2 0.03 0.19 0.21 -0.04 2.88 3.26 2c41J1 ASN 21 HB3 0.01 -0.05 0.03 -0.04 2.79 2.74 2c41J1 ASN 21 HD21 -0.01 -0.05 0.01 -0.04 7.03 6.95 2c41J1 ASN 21 HD22 -0.02 0.04 -0.03 -0.04 7.74 7.69 2c41J1 ALA 22 H 0.05 0.57 -0.14 -0.55 8.40 8.34 2c41J1 ALA 22 HA 0.11 -0.02 0.44 -0.75 4.34 4.12 2c41J1 ALA 22 HB3 0.04 0.05 0.06 -0.04 1.41 1.53 2c41J1 VAL 23 H -0.03 0.53 -0.12 -0.55 8.24 8.07 2c41J1 VAL 23 HA -0.03 0.01 0.46 -0.75 4.13 3.81 2c41J1 VAL 23 HB -0.32 0.15 0.19 -0.04 2.12 2.10 2c41J1 VAL 23 HG13 -0.55 -0.02 -0.07 -0.04 0.97 0.28 2c41J1 VAL 23 HG23 -0.40 0.05 0.04 -0.04 0.95 0.60 2c41J1 VAL 24 H -0.02 0.61 -0.04 -0.55 8.24 8.24 2c41J1 VAL 24 HA -0.04 -0.00 0.40 -0.75 4.13 3.73 2c41J1 VAL 24 HB -0.00 0.05 0.08 -0.04 2.12 2.20 2c41J1 VAL 24 HG13 -0.03 0.02 -0.26 -0.04 0.97 0.65 2c41J1 VAL 24 HG23 0.02 0.04 -0.05 -0.04 0.95 0.92 2c41J1 MET 25 H 0.02 0.72 -0.13 -0.55 8.47 8.53 2c41J1 MET 25 HA -0.10 -0.01 0.38 -0.75 4.52 4.04 2c41J1 MET 25 HB2 0.03 0.12 0.12 -0.04 2.15 2.38 2c41J1 MET 25 HB3 0.13 0.06 0.11 -0.04 2.03 2.29 2c41J1 MET 25 HG2 0.10 -0.02 -0.04 -0.04 2.63 2.64 2c41J1 MET 25 HG3 0.04 -0.04 -0.05 -0.04 2.56 2.47 2c41J1 MET 25 HE3 -0.64 -0.02 0.01 -0.04 2.10 1.41 2c41J1 TYR 26 H 0.16 0.64 -0.21 -0.55 8.29 8.33 2c41J1 TYR 26 HA 0.10 -0.01 0.51 -0.75 4.56 4.42 2c41J1 TYR 26 HB2 0.08 -0.01 0.04 -0.04 3.06 3.14 2c41J1 TYR 26 HB3 0.01 0.13 0.21 -0.04 2.98 3.29 2c41J1 TYR 26 HD2 0.05 0.10 0.04 -0.04 7.15 7.29 2c41J1 TYR 26 HE2 -0.06 -0.01 -0.09 -0.04 6.85 6.65 2c41J1 LEU 27 H -0.04 0.62 -0.03 -0.55 8.37 8.38 2c41J1 LEU 27 HA -0.44 -0.01 0.46 -0.75 4.35 3.60 2c41J1 LEU 27 HB2 -0.09 0.09 0.17 -0.04 1.64 1.77 2c41J1 LEU 27 HB3 -0.10 -0.05 0.05 -0.04 1.64 1.50 2c41J1 LEU 27 HG 0.05 0.16 0.11 -0.04 1.64 1.92 2c41J1 LEU 27 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2c41J1 LEU 27 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 2c41J1 ASN 28 H -0.24 0.71 -0.12 -0.55 8.53 8.33 2c41J1 ASN 28 HA -0.50 -0.03 0.53 -0.75 4.76 4.00 2c41J1 ASN 28 HB2 -0.35 0.18 0.20 -0.04 2.88 2.87 2c41J1 ASN 28 HB3 -0.66 -0.06 0.00 -0.04 2.79 2.03 2c41J1 ASN 28 HD21 -0.08 0.34 0.13 -0.04 7.03 7.38 2c41J1 ASN 28 HD22 -0.12 -0.05 -0.02 -0.04 7.74 7.50 2c41J1 TYR 29 H -0.34 0.60 -0.09 -0.55 8.29 7.92 2c41J1 TYR 29 HA -0.43 -0.05 0.47 -0.75 4.56 3.80 2c41J1 TYR 29 HB2 -0.24 0.16 0.30 -0.04 3.06 3.24 2c41J1 TYR 29 HB3 -0.23 0.03 0.09 -0.04 2.98 2.83 2c41J1 TYR 29 HD2 0.12 -0.00 0.03 -0.04 7.15 7.26 2c41J1 TYR 29 HE2 0.28 -0.02 -0.06 -0.04 6.85 7.01 2c41J1 LYS 30 H -0.63 0.52 -0.15 -0.55 8.42 7.61 2c41J1 LYS 30 HA -0.86 -0.00 0.48 -0.75 4.32 3.18 2c41J1 LYS 30 HB2 -0.85 0.15 0.18 -0.04 1.87 1.31 2c41J1 LYS 30 HB3 -2.03 -0.05 0.02 -0.04 1.79 -0.31 2c41J1 LYS 30 HG2 -1.29 0.18 0.02 -0.04 1.46 0.33 2c41J1 LYS 30 HG3 -0.70 -0.04 -0.00 -0.04 1.46 0.68 2c41J1 LYS 30 HD2 -0.65 -0.02 -0.05 -0.04 1.69 0.93 2c41J1 LYS 30 HD3 -0.40 -0.01 -0.03 -0.04 1.68 1.20 2c41J1 LYS 30 HE2 -0.16 -0.00 -0.00 -0.04 2.99 2.78 2c41J1 LYS 30 HE3 -0.99 -0.02 0.04 -0.04 2.99 1.98 2c41J1 LYS 31 H -0.56 0.54 -0.09 -0.55 8.42 7.75 2c41J1 LYS 31 HA 0.04 -0.01 0.47 -0.75 4.32 4.06 2c41J1 LYS 31 HB2 -0.13 -0.00 0.12 -0.04 1.87 1.81 2c41J1 LYS 31 HB3 -0.48 0.19 0.22 -0.04 1.79 1.68 2c41J1 LYS 31 HG2 0.01 -0.01 -0.27 -0.04 1.46 1.14 2c41J1 LYS 31 HG3 0.06 -0.05 -0.02 -0.04 1.46 1.41 2c41J1 LYS 31 HD2 -0.01 0.00 -0.08 -0.04 1.69 1.56 2c41J1 LYS 31 HD3 -0.08 -0.04 -0.06 -0.04 1.68 1.46 2c41J1 LYS 31 HE2 0.08 -0.05 -0.12 -0.04 2.99 2.87 2c41J1 LYS 31 HE3 0.06 -0.05 -0.12 -0.04 2.99 2.83 2c41J1 TYR 32 H -0.68 0.52 -0.15 -0.55 8.29 7.43 2c41J1 TYR 32 HA -0.34 -0.02 0.30 -0.75 4.56 3.74 2c41J1 TYR 32 HB2 -1.12 0.09 0.13 -0.04 3.06 2.12 2c41J1 TYR 32 HB3 -1.96 -0.09 -0.00 -0.04 2.98 0.90 2c41J1 TYR 32 HD2 -0.45 -0.04 -0.06 -0.04 7.15 6.56 2c41J1 TYR 32 HE2 -0.37 -0.04 -0.05 -0.04 6.85 6.35 2c41J1 HIS 33 H -0.14 0.72 -0.01 -0.55 8.41 8.44 2c41J1 HIS 33 HA 0.16 -0.03 0.49 -0.75 4.63 4.50 2c41J1 HIS 33 HB2 -0.18 -0.04 0.01 -0.04 3.26 3.01 2c41J1 HIS 33 HB3 -0.59 0.13 0.20 -0.04 3.20 2.90 2c41J1 HIS 33 HD2 -0.34 0.00 -0.05 -0.04 6.97 6.54 2c41J1 HIS 33 HE1 -0.86 -0.07 -0.06 -0.04 7.75 6.72 2c41J1 TRP 34 H -0.06 0.55 -0.20 -0.55 7.97 7.71 2c41J1 TRP 34 HA 0.08 0.02 0.38 -0.75 4.62 4.34 2c41J1 TRP 34 HB2 0.04 0.07 0.13 -0.04 3.23 3.43 2c41J1 TRP 34 HB3 0.06 -0.08 0.03 -0.04 3.23 3.20 2c41J1 TRP 34 HD1 0.11 -0.00 -0.06 -0.04 7.22 7.22 2c41J1 TRP 34 HE1 0.17 -0.04 -0.02 -0.04 10.20 10.27 2c41J1 TRP 34 HE3 -0.01 0.00 -0.09 -0.04 7.59 7.44 2c41J1 TRP 34 HZ2 0.02 -0.03 -0.02 -0.04 7.44 7.37 2c41J1 TRP 34 HZ3 -0.05 -0.02 -0.07 -0.04 7.13 6.95 2c41J1 TRP 34 HH2 -0.03 -0.03 -0.03 -0.04 7.19 7.07 2c41J1 LEU 35 H 0.22 0.49 -0.05 -0.55 8.37 8.49 2c41J1 LEU 35 HA 0.23 0.11 0.61 -0.75 4.35 4.55 2c41J1 LEU 35 HB2 0.17 0.07 0.03 -0.04 1.64 1.86 2c41J1 LEU 35 HB3 0.17 -0.11 0.11 -0.04 1.64 1.77 2c41J1 LEU 35 HG 0.24 0.09 0.03 -0.04 1.64 1.96 2c41J1 LEU 35 HD13 0.11 -0.04 -0.03 -0.04 0.93 0.92 2c41J1 LEU 35 HD23 0.14 0.00 -0.12 -0.04 0.89 0.86 2c41J1 THR 36 H 0.27 0.41 -0.16 -0.55 8.28 8.24 2c41J1 THR 36 HA 0.23 -0.05 0.54 -0.75 4.39 4.35 2c41J1 THR 36 HB 0.31 0.12 0.08 -0.04 4.32 4.78 2c41J1 THR 36 HG23 0.21 0.02 -0.12 -0.04 1.22 1.29 2c41J1 TYR 37 H -0.10 0.18 0.26 -0.55 8.29 8.08 2c41J1 TYR 37 HA 0.22 0.14 0.69 -0.75 4.56 4.86 2c41J1 TYR 37 HB2 0.03 -0.11 0.13 -0.04 3.06 3.07 2c41J1 TYR 37 HB3 0.07 0.25 -0.21 -0.04 2.98 3.05 2c41J1 TYR 37 HD2 0.07 0.22 -0.05 -0.04 7.15 7.35 2c41J1 TYR 37 HE2 0.04 0.09 0.05 -0.04 6.85 6.99 2c41J1 GLY 38 H 0.20 0.16 0.18 -0.55 8.43 8.42 2c41J1 GLY 38 HA2 0.13 0.09 0.38 -0.51 4.01 4.10 2c41J1 GLY 38 HA3 0.03 0.16 0.73 -0.51 4.01 4.41 2c41J1 PRO 39 HA 0.07 0.09 0.39 -0.51 4.44 4.48 2c41J1 PRO 39 HB2 0.03 0.06 0.03 -0.04 2.28 2.35 2c41J1 PRO 39 HB3 0.04 0.06 0.16 -0.04 2.02 2.23 2c41J1 PRO 39 HG2 0.03 0.09 0.11 -0.04 2.03 2.22 2c41J1 PRO 39 HG3 0.04 0.06 0.12 -0.04 2.03 2.21 2c41J1 PRO 39 HD2 0.03 0.14 0.23 -0.04 3.68 4.03 2c41J1 PRO 39 HD3 0.06 0.11 0.27 -0.04 3.65 4.05 2c41J1 LEU 40 H 0.05 0.14 -0.50 -0.55 8.37 7.52 2c41J1 LEU 40 HA 0.05 0.20 0.82 -0.75 4.35 4.67 2c41J1 LEU 40 HB2 0.02 0.05 0.01 -0.04 1.64 1.67 2c41J1 LEU 40 HB3 0.06 -0.03 0.14 -0.04 1.64 1.78 2c41J1 LEU 40 HG 0.03 -0.05 -0.04 -0.04 1.64 1.54 2c41J1 LEU 40 HD13 0.08 0.02 0.01 -0.04 0.93 1.00 2c41J1 LEU 40 HD23 0.04 0.03 -0.10 -0.04 0.89 0.82 2c41J1 PHE 41 H 0.20 0.39 -0.32 -0.55 8.34 8.05 2c41J1 PHE 41 HA 0.03 0.03 -0.01 -0.75 4.62 3.92 2c41J1 PHE 41 HB2 0.03 0.10 0.04 -0.04 3.15 3.27 2c41J1 PHE 41 HB3 0.01 -0.06 0.08 -0.04 3.06 3.05 2c41J1 PHE 41 HD2 0.00 -0.06 -0.27 -0.04 7.28 6.92 2c41J1 PHE 41 HE2 -0.15 0.13 -0.04 -0.04 7.38 7.28 2c41J1 PHE 41 HZ -0.58 0.05 0.00 -0.04 7.32 6.75 2c41J1 ARG 42 H 0.14 0.14 -0.10 -0.55 8.46 8.09 2c41J1 ARG 42 HA -0.15 0.10 0.33 -0.75 4.34 3.87 2c41J1 ARG 42 HB2 0.12 0.03 0.09 -0.04 1.90 2.10 2c41J1 ARG 42 HB3 0.05 -0.01 0.08 -0.04 1.80 1.88 2c41J1 ARG 42 HG2 0.02 -0.00 -0.17 -0.04 1.67 1.48 2c41J1 ARG 42 HG3 0.06 0.02 0.03 -0.04 1.67 1.74 2c41J1 ARG 42 HD2 0.06 0.01 -0.00 -0.04 3.22 3.25 2c41J1 ARG 42 HD3 0.04 -0.00 -0.02 -0.04 3.22 3.20 2c41J1 ASP 43 H -0.01 0.11 -0.21 -0.55 8.40 7.74 2c41J1 ASP 43 HA -0.02 0.04 0.34 -0.75 4.63 4.23 2c41J1 ASP 43 HB2 0.02 -0.03 0.10 -0.04 2.71 2.76 2c41J1 ASP 43 HB3 0.03 0.08 0.09 -0.04 2.70 2.87 2c41J1 LEU 44 H -0.12 0.59 -0.09 -0.55 8.37 8.20 2c41J1 LEU 44 HA -0.51 0.01 0.50 -0.75 4.35 3.60 2c41J1 LEU 44 HB2 -0.13 0.08 -0.00 -0.04 1.64 1.55 2c41J1 LEU 44 HB3 -0.34 -0.02 -0.04 -0.04 1.64 1.21 2c41J1 LEU 44 HG -0.14 0.00 0.02 -0.04 1.64 1.49 2c41J1 LEU 44 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.75 2c41J1 LEU 44 HD23 -0.85 -0.00 -0.02 -0.04 0.89 -0.01 2c41J1 HIS 45 H -0.27 0.77 0.01 -0.55 8.41 8.37 2c41J1 HIS 45 HA -0.09 0.10 0.52 -0.75 4.63 4.40 2c41J1 HIS 45 HB2 -1.30 0.09 0.12 -0.04 3.26 2.14 2c41J1 HIS 45 HB3 -0.44 0.02 0.17 -0.04 3.20 2.91 2c41J1 HIS 45 HD2 -0.02 -0.05 -0.06 -0.04 6.97 6.79 2c41J1 HIS 45 HE1 -0.35 -0.01 -0.05 -0.04 7.75 7.30 2c41J1 LEU 46 H -0.07 0.59 -0.17 -0.55 8.37 8.17 2c41J1 LEU 46 HA -0.08 0.01 0.49 -0.75 4.35 4.02 2c41J1 LEU 46 HB2 -0.05 0.15 0.18 -0.04 1.64 1.87 2c41J1 LEU 46 HB3 -0.05 -0.07 0.01 -0.04 1.64 1.50 2c41J1 LEU 46 HG 0.03 0.04 0.06 -0.04 1.64 1.73 2c41J1 LEU 46 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 2c41J1 LEU 46 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 2c41J1 LEU 47 H -0.20 0.60 0.04 -0.55 8.37 8.26 2c41J1 LEU 47 HA -0.16 -0.03 0.43 -0.75 4.35 3.83 2c41J1 LEU 47 HB2 -0.22 0.05 0.15 -0.04 1.64 1.58 2c41J1 LEU 47 HB3 -0.69 0.08 0.21 -0.04 1.64 1.20 2c41J1 LEU 47 HG -0.31 -0.04 -0.21 -0.04 1.64 1.03 2c41J1 LEU 47 HD13 0.10 -0.01 0.02 -0.04 0.93 0.99 2c41J1 LEU 47 HD23 -0.76 -0.00 -0.06 -0.04 0.89 0.03 2c41J1 PHE 48 H -0.30 0.72 -0.15 -0.55 8.34 8.06 2c41J1 PHE 48 HA -0.05 -0.04 0.38 -0.75 4.62 4.16 2c41J1 PHE 48 HB2 0.03 0.16 0.11 -0.04 3.15 3.41 2c41J1 PHE 48 HB3 0.11 0.05 0.09 -0.04 3.06 3.27 2c41J1 PHE 48 HD2 0.20 0.03 -0.19 -0.04 7.28 7.29 2c41J1 PHE 48 HE2 -0.09 -0.04 -0.09 -0.04 7.38 7.12 2c41J1 PHE 48 HZ -0.24 -0.03 -0.05 -0.04 7.32 6.95 2c41J1 GLU 49 H -0.10 0.45 -0.18 -0.55 8.60 8.22 2c41J1 GLU 49 HA -0.43 0.02 0.52 -0.75 4.29 3.64 2c41J1 GLU 49 HB2 -0.72 0.10 0.15 -0.04 2.09 1.59 2c41J1 GLU 49 HB3 -0.23 0.07 0.18 -0.04 1.99 1.96 2c41J1 GLU 49 HG2 -0.25 -0.01 -0.00 -0.04 2.34 2.03 2c41J1 GLU 49 HG3 -0.24 -0.04 -0.11 -0.04 2.34 1.91 2c41J1 GLU 50 H -0.20 0.71 -0.04 -0.55 8.60 8.53 2c41J1 GLU 50 HA -0.16 0.01 0.41 -0.75 4.29 3.80 2c41J1 GLU 50 HB2 -0.18 0.09 0.20 -0.04 2.09 2.16 2c41J1 GLU 50 HB3 -0.15 -0.06 0.02 -0.04 1.99 1.76 2c41J1 GLU 50 HG2 -0.09 -0.05 0.02 -0.04 2.34 2.18 2c41J1 GLU 50 HG3 -0.12 0.08 0.07 -0.04 2.34 2.34 2c41J1 GLN 51 H -0.39 0.72 0.06 -0.55 8.47 8.30 2c41J1 GLN 51 HA -0.59 0.02 0.49 -0.75 4.36 3.52 2c41J1 GLN 51 HB2 -0.97 0.06 0.10 -0.04 2.15 1.30 2c41J1 GLN 51 HB3 -1.45 -0.05 0.07 -0.04 2.02 0.55 2c41J1 GLN 51 HG2 -0.54 -0.06 0.01 -0.04 2.40 1.77 2c41J1 GLN 51 HG3 -0.38 0.25 0.13 -0.04 2.39 2.35 2c41J1 GLN 51 HE21 0.07 0.12 0.06 -0.04 6.97 7.19 2c41J1 GLN 51 HE22 0.03 0.00 -0.00 -0.04 7.69 7.68 2c41J1 GLY 52 H -0.66 0.54 -0.19 -0.55 8.43 7.57 2c41J1 GLY 52 HA2 -0.22 -0.03 0.47 -0.51 4.01 3.72 2c41J1 GLY 52 HA3 -0.22 0.17 0.35 -0.51 4.01 3.80 2c41J1 SER 53 H -0.16 0.61 -0.24 -0.55 8.46 8.12 2c41J1 SER 53 HA -0.00 -0.02 0.44 -0.75 4.49 4.15 2c41J1 SER 53 HB2 -0.10 0.17 0.20 -0.04 3.95 4.18 2c41J1 SER 53 HB3 -0.06 -0.09 0.04 -0.04 3.93 3.78 2c41J1 GLU 54 H -0.06 0.42 -0.19 -0.55 8.60 8.23 2c41J1 GLU 54 HA 0.02 0.02 0.56 -0.75 4.29 4.14 2c41J1 GLU 54 HB2 0.17 0.12 0.18 -0.04 2.09 2.52 2c41J1 GLU 54 HB3 0.04 -0.07 0.02 -0.04 1.99 1.95 2c41J1 GLU 54 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.28 2c41J1 GLU 54 HG3 -0.02 0.19 0.08 -0.04 2.34 2.55 2c41J1 VAL 55 H 0.07 0.58 -0.04 -0.55 8.24 8.30 2c41J1 VAL 55 HA 0.08 0.01 0.55 -0.75 4.13 4.01 2c41J1 VAL 55 HB 0.25 0.11 0.14 -0.04 2.12 2.57 2c41J1 VAL 55 HG13 0.21 -0.03 -0.06 -0.04 0.97 1.05 2c41J1 VAL 55 HG23 0.30 0.03 -0.01 -0.04 0.95 1.23 2c41J1 PHE 56 H 0.18 0.72 -0.06 -0.55 8.34 8.63 2c41J1 PHE 56 HA -0.31 -0.01 0.37 -0.75 4.62 3.92 2c41J1 PHE 56 HB2 -0.78 0.04 0.12 -0.04 3.15 2.50 2c41J1 PHE 56 HB3 -0.22 0.18 0.20 -0.04 3.06 3.17 2c41J1 PHE 56 HD2 -0.79 0.04 -0.05 -0.04 7.28 6.44 2c41J1 PHE 56 HE2 -0.19 -0.01 -0.03 -0.04 7.38 7.12 2c41J1 PHE 56 HZ -0.11 -0.01 -0.02 -0.04 7.32 7.14 2c41J1 ALA 57 H 0.07 0.48 -0.25 -0.55 8.40 8.15 2c41J1 ALA 57 HA -0.16 -0.02 0.39 -0.75 4.34 3.79 2c41J1 ALA 57 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 2c41J1 MET 58 H -0.06 0.49 -0.45 -0.55 8.47 7.91 2c41J1 MET 58 HA -0.04 0.00 0.52 -0.75 4.52 4.24 2c41J1 MET 58 HB2 0.03 0.14 0.09 -0.04 2.15 2.37 2c41J1 MET 58 HB3 0.05 -0.10 0.09 -0.04 2.03 2.02 2c41J1 MET 58 HG2 0.01 -0.08 0.04 -0.04 2.63 2.57 2c41J1 MET 58 HG3 0.01 0.29 0.20 -0.04 2.56 3.02 2c41J1 MET 58 HE3 -0.15 -0.00 -0.07 -0.04 2.10 1.83 2c41J1 ILE 59 H -0.24 0.58 -0.18 -0.55 8.25 7.85 2c41J1 ILE 59 HA -0.09 0.02 0.38 -0.75 4.18 3.74 2c41J1 ILE 59 HB -0.48 0.09 0.17 -0.04 1.89 1.63 2c41J1 ILE 59 HG12 -0.13 -0.09 -0.14 -0.04 1.49 1.10 2c41J1 ILE 59 HG13 -0.22 0.14 0.05 -0.04 1.21 1.14 2c41J1 ILE 59 HG23 -0.15 -0.01 -0.07 -0.04 0.93 0.66 2c41J1 ILE 59 HD13 -0.32 0.00 0.01 -0.04 0.88 0.53 2c41J1 ASP 60 H -0.26 0.28 -0.11 -0.55 8.40 7.76 2c41J1 ASP 60 HA -0.09 0.05 0.39 -0.75 4.63 4.23 2c41J1 ASP 60 HB2 -0.18 0.02 0.10 -0.04 2.71 2.61 2c41J1 ASP 60 HB3 -0.12 0.09 0.08 -0.04 2.70 2.70 2c41J1 GLU 61 H -0.09 0.30 -0.21 -0.55 8.60 8.05 2c41J1 GLU 61 HA -0.05 0.02 0.41 -0.75 4.29 3.92 2c41J1 GLU 61 HB2 -0.05 0.10 0.17 -0.04 2.09 2.27 2c41J1 GLU 61 HB3 -0.05 -0.04 0.02 -0.04 1.99 1.87 2c41J1 GLU 61 HG2 -0.05 -0.05 0.04 -0.04 2.34 2.24 2c41J1 GLU 61 HG3 -0.06 0.28 0.12 -0.04 2.34 2.64 2c41J1 LEU 62 H -0.04 0.68 -0.09 -0.55 8.37 8.37 2c41J1 LEU 62 HA -0.04 0.00 0.42 -0.75 4.35 3.97 2c41J1 LEU 62 HB2 0.01 0.14 0.15 -0.04 1.64 1.89 2c41J1 LEU 62 HB3 0.04 -0.02 0.02 -0.04 1.64 1.64 2c41J1 LEU 62 HG 0.01 0.00 0.02 -0.04 1.64 1.63 2c41J1 LEU 62 HD13 0.09 -0.01 -0.24 -0.04 0.93 0.73 2c41J1 LEU 62 HD23 0.08 -0.02 -0.04 -0.04 0.89 0.87 2c41J1 ALA 63 H -0.02 0.56 -0.06 -0.55 8.40 8.33 2c41J1 ALA 63 HA 0.01 -0.00 0.53 -0.75 4.34 4.13 2c41J1 ALA 63 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 2c41J1 GLU 64 H -0.03 0.70 -0.05 -0.55 8.60 8.67 2c41J1 GLU 64 HA -0.02 0.02 0.43 -0.75 4.29 3.97 2c41J1 GLU 64 HB2 -0.03 0.10 0.11 -0.04 2.09 2.22 2c41J1 GLU 64 HB3 -0.02 -0.06 0.08 -0.04 1.99 1.94 2c41J1 GLU 64 HG2 -0.02 -0.05 -0.01 -0.04 2.34 2.22 2c41J1 GLU 64 HG3 -0.03 0.19 0.13 -0.04 2.34 2.58 2c41J1 ARG 65 H -0.04 0.43 -0.35 -0.55 8.46 7.94 2c41J1 ARG 65 HA -0.05 -0.00 0.45 -0.75 4.34 3.98 2c41J1 ARG 65 HB2 -0.08 0.16 0.13 -0.04 1.90 2.07 2c41J1 ARG 65 HB3 -0.07 0.13 0.09 -0.04 1.80 1.91 2c41J1 ARG 65 HG2 -0.16 -0.03 -0.03 -0.04 1.67 1.40 2c41J1 ARG 65 HG3 -0.08 -0.02 -0.14 -0.04 1.67 1.39 2c41J1 ARG 65 HD2 -0.06 0.02 0.01 -0.04 3.22 3.14 2c41J1 ARG 65 HD3 -0.10 0.02 -0.07 -0.04 3.22 3.03 2c41J1 SER 66 H -0.02 0.40 -0.31 -0.55 8.46 7.98 2c41J1 SER 66 HA -0.01 -0.00 0.30 -0.75 4.49 4.03 2c41J1 SER 66 HB2 -0.00 0.25 -0.05 -0.04 3.95 4.11 2c41J1 SER 66 HB3 -0.00 -0.07 -0.47 -0.04 3.93 3.35 2c41J1 LEU 67 H -0.01 0.27 -0.30 -0.55 8.37 7.78 2c41J1 LEU 67 HA -0.01 0.28 0.38 -0.75 4.35 4.24 2c41J1 LEU 67 HB2 -0.01 0.10 0.14 -0.04 1.64 1.83 2c41J1 LEU 67 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.59 2c41J1 LEU 67 HG -0.01 0.03 0.03 -0.04 1.64 1.66 2c41J1 LEU 67 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.83 2c41J1 LEU 67 HD23 -0.01 0.05 0.06 -0.04 0.89 0.95 2c41J1 MET 68 H -0.02 0.54 -0.15 -0.55 8.47 8.30 2c41J1 MET 68 HA -0.02 0.03 0.50 -0.75 4.52 4.28 2c41J1 MET 68 HB2 -0.03 0.12 0.13 -0.04 2.15 2.33 2c41J1 MET 68 HB3 -0.02 -0.08 0.09 -0.04 2.03 1.98 2c41J1 MET 68 HG2 -0.02 -0.05 0.03 -0.04 2.63 2.56 2c41J1 MET 68 HG3 -0.02 0.15 0.04 -0.04 2.56 2.69 2c41J1 MET 68 HE3 -0.03 -0.02 -0.21 -0.04 2.10 1.80 2c41J1 LEU 69 H -0.02 0.34 -0.59 -0.55 8.37 7.56 2c41J1 LEU 69 HA -0.01 0.11 0.76 -0.75 4.35 4.46 2c41J1 LEU 69 HB2 -0.01 0.07 0.08 -0.04 1.64 1.74 2c41J1 LEU 69 HB3 -0.01 -0.07 0.16 -0.04 1.64 1.69 2c41J1 LEU 69 HG -0.03 0.27 -0.07 -0.04 1.64 1.77 2c41J1 LEU 69 HD13 -0.02 -0.04 -0.08 -0.04 0.93 0.75 2c41J1 LEU 69 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.74 2c41J1 ASP 70 H -0.01 0.39 -0.42 -0.55 8.40 7.82 2c41J1 ASP 70 HA -0.01 0.09 0.34 -0.75 4.63 4.30 2c41J1 ASP 70 HB2 -0.00 0.13 -0.02 -0.04 2.71 2.78 2c41J1 ASP 70 HB3 -0.00 -0.06 0.21 -0.04 2.70 2.80 2c41J1 GLY 71 H -0.01 0.46 -0.22 -0.55 8.43 8.12 2c41J1 GLY 71 HA2 -0.00 0.14 0.78 -0.51 4.01 4.42 2c41J1 GLY 71 HA3 -0.00 -0.04 0.25 -0.51 4.01 3.71 2c41J1 GLN 72 H -0.00 0.19 0.10 -0.55 8.47 8.21 2c41J1 GLN 72 HA -0.01 0.20 0.75 -0.75 4.36 4.55 2c41J1 GLN 72 HB2 -0.01 -0.07 0.03 -0.04 2.15 2.06 2c41J1 GLN 72 HB3 -0.01 0.11 -0.02 -0.04 2.02 2.06 2c41J1 GLN 72 HG2 -0.01 0.07 -0.03 -0.04 2.40 2.40 2c41J1 GLN 72 HG3 -0.01 -0.02 -0.26 -0.04 2.39 2.06 2c41J1 GLN 72 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.84 2c41J1 GLN 72 HE22 -0.01 0.03 -0.05 -0.04 7.69 7.62 2c41J1 PRO 73 HA 0.01 0.06 0.59 -0.51 4.44 4.59 2c41J1 PRO 73 HB2 0.02 0.18 0.11 -0.04 2.28 2.55 2c41J1 PRO 73 HB3 0.01 0.10 0.23 -0.04 2.02 2.31 2c41J1 PRO 73 HG2 0.00 0.03 -0.13 -0.04 2.03 1.89 2c41J1 PRO 73 HG3 0.00 0.00 -0.02 -0.04 2.03 1.98 2c41J1 PRO 73 HD2 -0.01 0.06 0.14 -0.04 3.68 3.84 2c41J1 PRO 73 HD3 -0.00 0.14 0.07 -0.04 3.65 3.81 2c41J1 VAL 74 H 0.01 0.09 0.14 -0.55 8.24 7.93 2c41J1 VAL 74 HA -0.10 0.05 0.63 -0.75 4.13 3.95 2c41J1 VAL 74 HB -0.01 -0.00 0.01 -0.04 2.12 2.08 2c41J1 VAL 74 HG13 -0.47 0.00 -0.14 -0.04 0.97 0.32 2c41J1 VAL 74 HG23 -0.00 0.02 0.08 -0.04 0.95 1.00 2c41J1 ALA 75 H -0.19 -0.07 0.12 -0.55 8.40 7.72 2c41J1 ALA 75 HA -0.02 0.17 0.67 -0.75 4.34 4.41 2c41J1 ALA 75 HB3 -0.02 0.03 -0.14 -0.04 1.41 1.23 2c41J1 ASP 76 H -0.13 0.03 0.15 -0.55 8.40 7.89 2c41J1 ASP 76 HA -0.04 0.20 0.60 -0.75 4.63 4.64 2c41J1 ASP 76 HB2 -0.10 -0.05 0.17 -0.04 2.71 2.69 2c41J1 ASP 76 HB3 -0.05 -0.02 0.07 -0.04 2.70 2.66 2c41J1 PRO 77 HA 0.23 0.08 0.37 -0.51 4.44 4.61 2c41J1 PRO 77 HB2 0.08 0.01 0.06 -0.04 2.28 2.39 2c41J1 PRO 77 HB3 0.16 0.05 0.10 -0.04 2.02 2.29 2c41J1 PRO 77 HG2 0.07 0.04 0.11 -0.04 2.03 2.21 2c41J1 PRO 77 HG3 0.14 0.11 0.11 -0.04 2.03 2.35 2c41J1 PRO 77 HD2 0.02 0.05 0.24 -0.04 3.68 3.95 2c41J1 PRO 77 HD3 0.03 0.30 0.36 -0.04 3.65 4.29 2c41J1 ALA 78 H -0.00 0.11 -0.26 -0.55 8.40 7.70 2c41J1 ALA 78 HA 0.04 0.11 0.43 -0.75 4.34 4.16 2c41J1 ALA 78 HB3 0.00 0.02 0.05 -0.04 1.41 1.43 2c41J1 ASP 79 H -0.13 0.52 -0.41 -0.55 8.40 7.83 2c41J1 ASP 79 HA -0.05 0.14 0.55 -0.75 4.63 4.51 2c41J1 ASP 79 HB2 -0.26 0.12 0.10 -0.04 2.71 2.63 2c41J1 ASP 79 HB3 -0.14 0.00 0.03 -0.04 2.70 2.55 2c41J1 TYR 80 H -0.07 0.37 -0.17 -0.55 8.29 7.88 2c41J1 TYR 80 HA 0.01 0.02 0.29 -0.75 4.56 4.13 2c41J1 TYR 80 HB2 0.02 0.11 0.14 -0.04 3.06 3.29 2c41J1 TYR 80 HB3 0.02 0.02 0.01 -0.04 2.98 2.99 2c41J1 TYR 80 HD2 0.02 0.03 0.06 -0.04 7.15 7.22 2c41J1 TYR 80 HE2 0.01 0.02 -0.16 -0.04 6.85 6.68 2c41J1 LEU 81 H 0.12 0.19 -0.15 -0.55 8.37 7.98 2c41J1 LEU 81 HA 0.07 0.11 0.46 -0.75 4.35 4.23 2c41J1 LEU 81 HB2 0.06 -0.00 0.06 -0.04 1.64 1.71 2c41J1 LEU 81 HB3 0.04 0.06 -0.01 -0.04 1.64 1.69 2c41J1 LEU 81 HG 0.03 0.05 0.03 -0.04 1.64 1.71 2c41J1 LEU 81 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 2c41J1 LEU 81 HD23 0.04 -0.00 -0.00 -0.04 0.89 0.89 2c41J1 LYS 82 H 0.03 0.15 -0.48 -0.55 8.42 7.56 2c41J1 LYS 82 HA 0.01 0.11 0.64 -0.75 4.32 4.33 2c41J1 LYS 82 HB2 -0.01 0.05 0.15 -0.04 1.87 2.03 2c41J1 LYS 82 HB3 -0.00 -0.03 -0.01 -0.04 1.79 1.71 2c41J1 LYS 82 HG2 -0.00 -0.05 0.02 -0.04 1.46 1.39 2c41J1 LYS 82 HG3 0.01 0.02 0.03 -0.04 1.46 1.47 2c41J1 LYS 82 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.59 2c41J1 LYS 82 HD3 -0.01 0.08 0.10 -0.04 1.68 1.82 2c41J1 LYS 82 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2c41J1 LYS 82 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2c41J1 VAL 83 H 0.04 0.23 -0.16 -0.55 8.24 7.79 2c41J1 VAL 83 HA 0.01 0.13 0.68 -0.75 4.13 4.19 2c41J1 VAL 83 HB 0.03 0.02 0.08 -0.04 2.12 2.21 2c41J1 VAL 83 HG13 0.02 -0.03 -0.19 -0.04 0.97 0.73 2c41J1 VAL 83 HG23 -0.02 0.00 -0.08 -0.04 0.95 0.82 2c41J1 ALA 84 H 0.06 0.43 0.12 -0.55 8.40 8.47 2c41J1 ALA 84 HA 0.04 -0.04 0.41 -0.75 4.34 3.99 2c41J1 ALA 84 HB3 0.05 -0.02 -0.02 -0.04 1.41 1.38 2c41J1 THR 85 H 0.01 -0.00 0.20 -0.55 8.28 7.94 2c41J1 THR 85 HA 0.01 0.28 0.88 -0.75 4.39 4.81 2c41J1 THR 85 HB -0.00 -0.03 0.05 -0.04 4.32 4.30 2c41J1 THR 85 HG23 0.00 0.04 -0.04 -0.04 1.22 1.17 2c41J1 VAL 86 H 0.00 -0.07 0.06 -0.55 8.24 7.68 2c41J1 VAL 86 HA -0.01 0.07 0.63 -0.75 4.13 4.06 2c41J1 VAL 86 HB -0.03 0.05 -0.00 -0.04 2.12 2.10 2c41J1 VAL 86 HG13 -0.02 -0.00 0.05 -0.04 0.97 0.96 2c41J1 VAL 86 HG23 -0.01 -0.00 -0.06 -0.04 0.95 0.84 2c41J1 THR 87 H -0.01 0.06 0.08 -0.55 8.28 7.86 2c41J1 THR 87 HA -0.00 0.21 0.51 -0.75 4.39 4.35 2c41J1 THR 87 HB -0.00 -0.08 0.07 -0.04 4.32 4.26 2c41J1 THR 87 HG23 0.00 0.03 -0.18 -0.04 1.22 1.03 2c41J1 PRO 88 HA -0.04 0.01 0.57 -0.51 4.44 4.47 2c41J1 PRO 88 HB2 -0.01 0.06 -0.04 -0.04 2.28 2.25 2c41J1 PRO 88 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 2c41J1 PRO 88 HG2 0.00 -0.00 0.06 -0.04 2.03 2.05 2c41J1 PRO 88 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 2c41J1 PRO 88 HD2 0.00 0.04 0.20 -0.04 3.68 3.89 2c41J1 PRO 88 HD3 0.00 0.33 0.15 -0.04 3.65 4.09 2c41J1 SER 89 H -0.08 0.06 0.11 -0.55 8.46 8.01 2c41J1 SER 89 HA 0.01 0.04 0.34 -0.75 4.49 4.12 2c41J1 SER 89 HB2 -0.09 -0.01 0.12 -0.04 3.95 3.93 2c41J1 SER 89 HB3 -0.09 -0.02 0.05 -0.04 3.93 3.83 2c41J1 SER 90 H 0.02 0.18 0.13 -0.55 8.46 8.24 2c41J1 SER 90 HA 0.01 0.10 0.88 -0.75 4.49 4.73 2c41J1 SER 90 HB2 0.01 0.13 -0.18 -0.04 3.95 3.87 2c41J1 SER 90 HB3 0.01 -0.03 0.04 -0.04 3.93 3.91 2c41J1 GLY 91 H 0.02 0.10 0.06 -0.55 8.43 8.07 2c41J1 GLY 91 HA2 0.02 -0.02 0.31 -0.51 4.01 3.82 2c41J1 GLY 91 HA3 0.02 0.11 0.29 -0.51 4.01 3.92 2c41J1 GLN 92 H 0.02 0.07 0.13 -0.55 8.47 8.14 2c41J1 GLN 92 HA 0.04 0.09 0.60 -0.75 4.36 4.33 2c41J1 GLN 92 HB2 0.01 -0.03 0.15 -0.04 2.15 2.24 2c41J1 GLN 92 HB3 0.01 0.02 -0.05 -0.04 2.02 1.96 2c41J1 GLN 92 HG2 0.01 -0.04 0.01 -0.04 2.40 2.34 2c41J1 GLN 92 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.37 2c41J1 GLN 92 HE21 -0.03 0.05 0.01 -0.04 6.97 6.95 2c41J1 GLN 92 HE22 -0.01 -0.03 -0.00 -0.04 7.69 7.61 2c41J1 LEU 93 H 0.07 0.24 0.19 -0.55 8.37 8.33 2c41J1 LEU 93 HA 0.05 0.13 0.89 -0.75 4.35 4.66 2c41J1 LEU 93 HB2 0.06 0.01 -0.03 -0.04 1.64 1.64 2c41J1 LEU 93 HB3 0.02 -0.08 -0.03 -0.04 1.64 1.51 2c41J1 LEU 93 HG 0.05 0.23 -0.38 -0.04 1.64 1.50 2c41J1 LEU 93 HD13 0.05 -0.02 -0.16 -0.04 0.93 0.75 2c41J1 LEU 93 HD23 0.02 0.05 -0.11 -0.04 0.89 0.81 2c41J1 THR 94 H 0.07 0.10 0.14 -0.55 8.28 8.04 2c41J1 THR 94 HA 0.31 0.21 0.70 -0.75 4.39 4.85 2c41J1 THR 94 HB 0.09 -0.02 0.18 -0.04 4.32 4.53 2c41J1 THR 94 HG23 0.10 0.05 0.06 -0.04 1.22 1.39 2c41J1 VAL 95 H -0.13 0.20 0.17 -0.55 8.24 7.93 2c41J1 VAL 95 HA -0.06 0.15 0.48 -0.75 4.13 3.95 2c41J1 VAL 95 HB -0.17 -0.03 0.15 -0.04 2.12 2.04 2c41J1 VAL 95 HG13 -0.03 0.02 -0.03 -0.04 0.97 0.89 2c41J1 VAL 95 HG23 -0.54 0.07 0.18 -0.04 0.95 0.61 2c41J1 LYS 96 H -0.03 0.09 -0.07 -0.55 8.42 7.86 2c41J1 LYS 96 HA -0.01 0.14 0.40 -0.75 4.32 4.10 2c41J1 LYS 96 HB2 0.00 0.05 0.11 -0.04 1.87 1.99 2c41J1 LYS 96 HB3 0.01 -0.06 0.06 -0.04 1.79 1.76 2c41J1 LYS 96 HG2 0.01 -0.01 -0.18 -0.04 1.46 1.24 2c41J1 LYS 96 HG3 0.01 0.07 0.04 -0.04 1.46 1.54 2c41J1 LYS 96 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 2c41J1 LYS 96 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 2c41J1 LYS 96 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 2c41J1 LYS 96 HE3 0.02 0.07 0.01 -0.04 2.99 3.06 2c41J1 GLN 97 H -0.01 0.01 -0.34 -0.55 8.47 7.59 2c41J1 GLN 97 HA -0.02 0.06 0.37 -0.75 4.36 4.01 2c41J1 GLN 97 HB2 0.01 -0.02 0.15 -0.04 2.15 2.25 2c41J1 GLN 97 HB3 -0.01 0.09 -0.03 -0.04 2.02 2.02 2c41J1 GLN 97 HG2 0.00 0.07 0.04 -0.04 2.40 2.47 2c41J1 GLN 97 HG3 0.01 -0.06 0.03 -0.04 2.39 2.33 2c41J1 GLN 97 HE21 0.02 0.05 0.04 -0.04 6.97 7.04 2c41J1 GLN 97 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 2c41J1 MET 98 H -0.11 0.52 -0.19 -0.55 8.47 8.14 2c41J1 MET 98 HA -0.41 0.03 0.44 -0.75 4.52 3.82 2c41J1 MET 98 HB2 -0.28 0.14 0.15 -0.04 2.15 2.11 2c41J1 MET 98 HB3 -1.12 -0.03 -0.04 -0.04 2.03 0.79 2c41J1 MET 98 HG2 -0.07 -0.02 -0.06 -0.04 2.63 2.44 2c41J1 MET 98 HG3 -0.07 0.14 -0.11 -0.04 2.56 2.48 2c41J1 MET 98 HE3 0.17 0.07 -0.28 -0.04 2.10 2.02 2c41J1 ILE 99 H -0.14 0.53 -0.14 -0.55 8.25 7.94 2c41J1 ILE 99 HA -0.09 0.01 0.47 -0.75 4.18 3.82 2c41J1 ILE 99 HB -0.02 0.09 0.14 -0.04 1.89 2.05 2c41J1 ILE 99 HG12 0.00 -0.04 0.02 -0.04 1.49 1.43 2c41J1 ILE 99 HG13 0.03 0.05 0.04 -0.04 1.21 1.29 2c41J1 ILE 99 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.83 2c41J1 ILE 99 HD13 -0.16 -0.01 -0.05 -0.04 0.88 0.62 2c41J1 GLU 100 H -0.05 0.58 -0.06 -0.55 8.60 8.52 2c41J1 GLU 100 HA 0.01 0.02 0.42 -0.75 4.29 3.99 2c41J1 GLU 100 HB2 -0.02 0.06 0.18 -0.04 2.09 2.26 2c41J1 GLU 100 HB3 -0.00 -0.03 -0.00 -0.04 1.99 1.92 2c41J1 GLU 100 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 2c41J1 GLU 100 HG3 0.00 0.05 0.05 -0.04 2.34 2.40 2c41J1 GLU 101 H -0.09 0.61 -0.17 -0.55 8.60 8.40 2c41J1 GLU 101 HA -0.01 -0.00 0.42 -0.75 4.29 3.94 2c41J1 GLU 101 HB2 -0.03 0.03 0.11 -0.04 2.09 2.16 2c41J1 GLU 101 HB3 -0.09 0.11 0.16 -0.04 1.99 2.12 2c41J1 GLU 101 HG2 0.05 -0.01 -0.18 -0.04 2.34 2.16 2c41J1 GLU 101 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 2c41J1 ALA 102 H -0.18 0.63 -0.10 -0.55 8.40 8.20 2c41J1 ALA 102 HA -0.06 -0.01 0.46 -0.75 4.34 3.98 2c41J1 ALA 102 HB3 -0.07 0.03 0.10 -0.04 1.41 1.43 2c41J1 ILE 103 H 0.05 0.65 -0.13 -0.55 8.25 8.27 2c41J1 ILE 103 HA 0.22 -0.02 0.39 -0.75 4.18 4.03 2c41J1 ILE 103 HB 0.07 0.11 0.16 -0.04 1.89 2.19 2c41J1 ILE 103 HG12 0.13 -0.01 0.04 -0.04 1.49 1.61 2c41J1 ILE 103 HG13 0.11 0.09 0.04 -0.04 1.21 1.42 2c41J1 ILE 103 HG23 0.10 -0.02 -0.10 -0.04 0.93 0.87 2c41J1 ILE 103 HD13 0.08 -0.01 -0.24 -0.04 0.88 0.66 2c41J1 ALA 104 H 0.04 0.59 -0.11 -0.55 8.40 8.37 2c41J1 ALA 104 HA 0.05 -0.02 0.40 -0.75 4.34 4.02 2c41J1 ALA 104 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 2c41J1 ASN 105 H 0.01 0.62 -0.09 -0.55 8.53 8.53 2c41J1 ASN 105 HA -0.01 -0.02 0.53 -0.75 4.76 4.51 2c41J1 ASN 105 HB2 -0.08 0.15 0.19 -0.04 2.88 3.10 2c41J1 ASN 105 HB3 -0.09 -0.07 0.02 -0.04 2.79 2.61 2c41J1 ASN 105 HD21 -0.02 0.25 0.06 -0.04 7.03 7.27 2c41J1 ASN 105 HD22 -0.04 -0.02 -0.03 -0.04 7.74 7.60 2c41J1 HIS 106 H 0.08 0.74 -0.02 -0.55 8.41 8.66 2c41J1 HIS 106 HA 0.14 -0.03 0.51 -0.75 4.63 4.49 2c41J1 HIS 106 HB2 0.15 0.15 0.20 -0.04 3.26 3.72 2c41J1 HIS 106 HB3 0.20 -0.03 -0.01 -0.04 3.20 3.32 2c41J1 HIS 106 HD2 0.19 0.03 -0.24 -0.04 6.97 6.91 2c41J1 HIS 106 HE1 0.57 -0.01 -0.03 -0.04 7.75 8.24 2c41J1 GLU 107 H 0.14 0.70 -0.11 -0.55 8.60 8.78 2c41J1 GLU 107 HA 0.09 -0.03 0.45 -0.75 4.29 4.05 2c41J1 GLU 107 HB2 0.06 0.14 0.18 -0.04 2.09 2.44 2c41J1 GLU 107 HB3 0.04 -0.06 0.02 -0.04 1.99 1.96 2c41J1 GLU 107 HG2 0.07 -0.06 0.03 -0.04 2.34 2.34 2c41J1 GLU 107 HG3 0.11 0.06 0.04 -0.04 2.34 2.51 2c41J1 LEU 108 H 0.03 0.54 -0.11 -0.55 8.37 8.29 2c41J1 LEU 108 HA 0.00 0.00 0.48 -0.75 4.35 4.07 2c41J1 LEU 108 HB2 0.00 0.05 0.14 -0.04 1.64 1.80 2c41J1 LEU 108 HB3 -0.01 0.11 0.20 -0.04 1.64 1.90 2c41J1 LEU 108 HG -0.01 -0.06 0.02 -0.04 1.64 1.55 2c41J1 LEU 108 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.84 2c41J1 LEU 108 HD23 -0.02 -0.03 -0.32 -0.04 0.89 0.48 2c41J1 ILE 109 H -0.03 0.62 -0.09 -0.55 8.25 8.21 2c41J1 ILE 109 HA -0.09 -0.02 0.42 -0.75 4.18 3.73 2c41J1 ILE 109 HB -0.25 0.12 0.19 -0.04 1.89 1.91 2c41J1 ILE 109 HG12 -0.09 -0.07 0.02 -0.04 1.49 1.30 2c41J1 ILE 109 HG13 -0.07 0.09 0.07 -0.04 1.21 1.26 2c41J1 ILE 109 HG23 -0.58 -0.02 -0.11 -0.04 0.93 0.18 2c41J1 ILE 109 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.73 2c41J1 ILE 110 H 0.01 0.74 -0.06 -0.55 8.25 8.39 2c41J1 ILE 110 HA 0.06 -0.03 0.43 -0.75 4.18 3.89 2c41J1 ILE 110 HB 0.08 0.10 0.16 -0.04 1.89 2.19 2c41J1 ILE 110 HG12 0.16 -0.01 -0.00 -0.04 1.49 1.59 2c41J1 ILE 110 HG13 0.12 0.04 0.04 -0.04 1.21 1.37 2c41J1 ILE 110 HG23 0.15 -0.02 -0.11 -0.04 0.93 0.92 2c41J1 ILE 110 HD13 0.15 -0.01 -0.27 -0.04 0.88 0.72 2c41J1 THR 111 H 0.02 0.64 -0.10 -0.55 8.28 8.30 2c41J1 THR 111 HA 0.01 -0.01 0.47 -0.75 4.39 4.10 2c41J1 THR 111 HB -0.00 0.15 0.21 -0.04 4.32 4.63 2c41J1 THR 111 HG23 -0.01 -0.03 -0.06 -0.04 1.22 1.08 2c41J1 GLU 112 H -0.03 0.63 -0.10 -0.55 8.60 8.56 2c41J1 GLU 112 HA -0.05 -0.02 0.40 -0.75 4.29 3.87 2c41J1 GLU 112 HB2 -0.07 0.11 0.19 -0.04 2.09 2.27 2c41J1 GLU 112 HB3 -0.10 -0.07 0.02 -0.04 1.99 1.80 2c41J1 GLU 112 HG2 -0.04 -0.06 0.03 -0.04 2.34 2.24 2c41J1 GLU 112 HG3 -0.03 0.15 0.06 -0.04 2.34 2.47 2c41J1 MET 113 H -0.08 0.76 -0.05 -0.55 8.47 8.56 2c41J1 MET 113 HA -0.44 -0.03 0.48 -0.75 4.52 3.77 2c41J1 MET 113 HB2 -0.06 0.11 0.16 -0.04 2.15 2.32 2c41J1 MET 113 HB3 -0.10 -0.00 0.03 -0.04 2.03 1.91 2c41J1 MET 113 HG2 -0.16 -0.08 0.03 -0.04 2.63 2.38 2c41J1 MET 113 HG3 -0.12 0.12 0.05 -0.04 2.56 2.57 2c41J1 MET 113 HE3 0.15 -0.00 -0.06 -0.04 2.10 2.14 2c41J1 HIS 114 H 0.11 0.56 -0.18 -0.55 8.41 8.36 2c41J1 HIS 114 HA -0.02 0.01 0.53 -0.75 4.63 4.40 2c41J1 HIS 114 HB2 -0.03 0.19 0.22 -0.04 3.26 3.60 2c41J1 HIS 114 HB3 -0.02 -0.06 0.02 -0.04 3.20 3.11 2c41J1 HIS 114 HD2 0.00 -0.03 0.01 -0.04 6.97 6.91 2c41J1 HIS 114 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.66 2c41J1 GLN 115 H 0.02 0.57 -0.03 -0.55 8.47 8.48 2c41J1 GLN 115 HA 0.01 0.00 0.46 -0.75 4.36 4.07 2c41J1 GLN 115 HB2 -0.05 0.12 0.20 -0.04 2.15 2.39 2c41J1 GLN 115 HB3 -0.02 -0.06 0.04 -0.04 2.02 1.93 2c41J1 GLN 115 HG2 -0.00 -0.06 0.04 -0.04 2.40 2.34 2c41J1 GLN 115 HG3 0.01 0.14 0.10 -0.04 2.39 2.60 2c41J1 GLN 115 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.87 2c41J1 GLN 115 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 2c41J1 ASP 116 H -0.18 0.73 -0.06 -0.55 8.40 8.34 2c41J1 ASP 116 HA -0.08 -0.01 0.40 -0.75 4.63 4.19 2c41J1 ASP 116 HB2 -0.85 0.07 0.12 -0.04 2.71 2.01 2c41J1 ASP 116 HB3 -0.56 -0.08 0.02 -0.04 2.70 2.03 2c41J1 ALA 117 H -0.12 0.67 -0.15 -0.55 8.40 8.25 2c41J1 ALA 117 HA 0.23 -0.03 0.59 -0.75 4.34 4.37 2c41J1 ALA 117 HB3 0.02 0.03 0.12 -0.04 1.41 1.55 2c41J1 GLU 118 H 0.01 0.50 -0.23 -0.55 8.60 8.34 2c41J1 GLU 118 HA 0.03 0.00 0.44 -0.75 4.29 4.01 2c41J1 GLU 118 HB2 0.03 0.06 0.13 -0.04 2.09 2.26 2c41J1 GLU 118 HB3 0.02 0.15 0.16 -0.04 1.99 2.27 2c41J1 GLU 118 HG2 0.02 0.00 0.01 -0.04 2.34 2.32 2c41J1 GLU 118 HG3 0.02 -0.02 -0.10 -0.04 2.34 2.19 2c41J1 ILE 119 H 0.02 0.51 -0.09 -0.55 8.25 8.14 2c41J1 ILE 119 HA 0.02 0.02 0.43 -0.75 4.18 3.90 2c41J1 ILE 119 HB 0.03 0.11 0.17 -0.04 1.89 2.15 2c41J1 ILE 119 HG12 0.01 -0.05 0.02 -0.04 1.49 1.43 2c41J1 ILE 119 HG13 0.00 0.11 0.07 -0.04 1.21 1.35 2c41J1 ILE 119 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.72 2c41J1 ILE 119 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.72 2c41J1 ALA 120 H 0.09 0.59 -0.16 -0.55 8.40 8.37 2c41J1 ALA 120 HA 0.05 -0.01 0.44 -0.75 4.34 4.07 2c41J1 ALA 120 HB3 0.09 0.04 0.08 -0.04 1.41 1.58 2c41J1 THR 121 H 0.04 0.64 -0.13 -0.55 8.28 8.29 2c41J1 THR 121 HA 0.02 -0.05 0.33 -0.75 4.39 3.93 2c41J1 THR 121 HB 0.02 0.11 0.17 -0.04 4.32 4.58 2c41J1 THR 121 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 2c41J1 GLU 122 H 0.02 0.63 -0.14 -0.55 8.60 8.56 2c41J1 GLU 122 HA 0.01 0.04 0.49 -0.75 4.29 4.08 2c41J1 GLU 122 HB2 0.02 0.10 0.16 -0.04 2.09 2.32 2c41J1 GLU 122 HB3 0.01 -0.06 0.09 -0.04 1.99 1.99 2c41J1 GLU 122 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 2c41J1 GLU 122 HG3 0.02 0.18 0.09 -0.04 2.34 2.58 2c41J1 ALA 123 H 0.02 0.38 -0.30 -0.55 8.40 7.95 2c41J1 ALA 123 HA 0.01 0.05 0.56 -0.75 4.34 4.21 2c41J1 ALA 123 HB3 0.02 -0.01 0.11 -0.04 1.41 1.49 2c41J1 GLY 124 H 0.01 0.41 -0.59 -0.55 8.43 7.71 2c41J1 GLY 124 HA2 0.01 0.07 0.30 -0.51 4.01 3.88 2c41J1 GLY 124 HA3 0.00 0.06 0.54 -0.51 4.01 4.10 2c41J1 ASP 125 H 0.01 0.56 -0.19 -0.55 8.40 8.23 2c41J1 ASP 125 HA -0.01 0.10 0.59 -0.75 4.63 4.57 2c41J1 ASP 125 HB2 0.00 0.12 0.02 -0.04 2.71 2.80 2c41J1 ASP 125 HB3 0.01 -0.01 0.21 -0.04 2.70 2.87 2c41J1 ILE 126 H -0.01 0.44 0.08 -0.55 8.25 8.21 2c41J1 ILE 126 HA -0.00 0.07 0.22 -0.75 4.18 3.72 2c41J1 ILE 126 HB -0.01 0.00 0.04 -0.04 1.89 1.88 2c41J1 ILE 126 HG12 -0.01 0.02 0.13 -0.04 1.49 1.59 2c41J1 ILE 126 HG13 -0.01 -0.01 -0.12 -0.04 1.21 1.02 2c41J1 ILE 126 HG23 -0.00 0.07 -0.01 -0.04 0.93 0.95 2c41J1 ILE 126 HD13 -0.01 0.02 0.01 -0.04 0.88 0.86 2c41J1 GLY 127 H -0.02 0.13 -0.15 -0.55 8.43 7.84 2c41J1 GLY 127 HA2 -0.04 0.10 0.42 -0.51 4.01 3.98 2c41J1 GLY 127 HA3 -0.04 0.10 0.26 -0.51 4.01 3.82 2c41J1 THR 128 H -0.05 0.14 -0.19 -0.55 8.28 7.63 2c41J1 THR 128 HA -0.21 0.07 0.47 -0.75 4.39 3.97 2c41J1 THR 128 HB -0.05 0.07 0.09 -0.04 4.32 4.40 2c41J1 THR 128 HG23 -0.22 0.01 -0.09 -0.04 1.22 0.88 2c41J1 ALA 129 H -0.02 0.51 -0.13 -0.55 8.40 8.22 2c41J1 ALA 129 HA 0.11 0.02 0.53 -0.75 4.34 4.26 2c41J1 ALA 129 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 2c41J1 ASP 130 H -0.03 0.48 -0.27 -0.55 8.40 8.04 2c41J1 ASP 130 HA -0.01 0.01 0.39 -0.75 4.63 4.27 2c41J1 ASP 130 HB2 -0.02 0.06 0.13 -0.04 2.71 2.83 2c41J1 ASP 130 HB3 -0.04 0.14 0.18 -0.04 2.70 2.94 2c41J1 LEU 131 H -0.10 0.52 -0.10 -0.55 8.37 8.14 2c41J1 LEU 131 HA -0.06 -0.00 0.46 -0.75 4.35 3.99 2c41J1 LEU 131 HB2 -0.15 0.04 0.13 -0.04 1.64 1.63 2c41J1 LEU 131 HB3 -0.34 0.13 0.20 -0.04 1.64 1.59 2c41J1 LEU 131 HG -0.17 -0.02 -0.21 -0.04 1.64 1.19 2c41J1 LEU 131 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.81 2c41J1 LEU 131 HD23 -0.20 -0.00 -0.09 -0.04 0.89 0.55 2c41J1 TYR 132 H -0.14 0.58 -0.10 -0.55 8.29 8.07 2c41J1 TYR 132 HA -0.01 -0.02 0.40 -0.75 4.56 4.17 2c41J1 TYR 132 HB2 -0.04 0.13 0.16 -0.04 3.06 3.27 2c41J1 TYR 132 HB3 -0.05 0.04 0.04 -0.04 2.98 2.96 2c41J1 TYR 132 HD2 -0.01 -0.02 -0.17 -0.04 7.15 6.91 2c41J1 TYR 132 HE2 -0.00 -0.00 -0.09 -0.04 6.85 6.71 2c41J1 THR 133 H 0.05 0.50 -0.23 -0.55 8.28 8.06 2c41J1 THR 133 HA -0.04 -0.01 0.43 -0.75 4.39 4.02 2c41J1 THR 133 HB 0.00 0.08 0.18 -0.04 4.32 4.55 2c41J1 THR 133 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.09 2c41J1 ARG 134 H 0.01 0.65 -0.07 -0.55 8.46 8.49 2c41J1 ARG 134 HA 0.00 0.03 0.58 -0.75 4.34 4.19 2c41J1 ARG 134 HB2 -0.01 -0.01 0.11 -0.04 1.90 1.94 2c41J1 ARG 134 HB3 -0.01 0.12 0.21 -0.04 1.80 2.08 2c41J1 ARG 134 HG2 -0.01 -0.00 -0.21 -0.04 1.67 1.41 2c41J1 ARG 134 HG3 -0.01 -0.05 0.01 -0.04 1.67 1.58 2c41J1 ARG 134 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 2c41J1 ARG 134 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.15 2c41J1 LEU 135 H 0.04 0.67 0.03 -0.55 8.37 8.57 2c41J1 LEU 135 HA 0.03 0.01 0.35 -0.75 4.35 3.99 2c41J1 LEU 135 HB2 0.14 0.07 0.11 -0.04 1.64 1.92 2c41J1 LEU 135 HB3 0.15 -0.06 0.04 -0.04 1.64 1.73 2c41J1 LEU 135 HG 0.03 0.24 0.09 -0.04 1.64 1.95 2c41J1 LEU 135 HD13 0.07 -0.02 -0.03 -0.04 0.93 0.91 2c41J1 LEU 135 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2c41J1 VAL 136 H 0.06 0.60 -0.24 -0.55 8.24 8.11 2c41J1 VAL 136 HA 0.16 -0.02 0.35 -0.75 4.13 3.87 2c41J1 VAL 136 HB -0.03 0.13 0.11 -0.04 2.12 2.28 2c41J1 VAL 136 HG13 -0.11 0.04 -0.03 -0.04 0.97 0.83 2c41J1 VAL 136 HG23 0.05 -0.02 0.05 -0.04 0.95 0.98 2c41J1 GLN 137 H 0.02 0.41 -0.34 -0.55 8.47 8.02 2c41J1 GLN 137 HA 0.04 0.01 0.43 -0.75 4.36 4.08 2c41J1 GLN 137 HB2 0.00 0.19 0.15 -0.04 2.15 2.45 2c41J1 GLN 137 HB3 0.01 -0.07 0.06 -0.04 2.02 1.98 2c41J1 GLN 137 HG2 0.02 -0.07 0.05 -0.04 2.40 2.35 2c41J1 GLN 137 HG3 0.01 0.18 0.13 -0.04 2.39 2.67 2c41J1 GLN 137 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 2c41J1 GLN 137 HE22 0.01 -0.05 0.02 -0.04 7.69 7.63 2c41J1 THR 138 H -0.03 0.37 -0.19 -0.55 8.28 7.88 2c41J1 THR 138 HA -0.20 0.02 0.51 -0.75 4.39 3.97 2c41J1 THR 138 HB -0.18 0.19 0.16 -0.04 4.32 4.45 2c41J1 THR 138 HG23 -0.49 -0.01 -0.09 -0.04 1.22 0.58 2c41J1 HIS 139 H 0.02 0.45 -0.10 -0.55 8.41 8.23 2c41J1 HIS 139 HA -0.12 -0.01 0.47 -0.75 4.63 4.22 2c41J1 HIS 139 HB2 0.07 0.14 0.17 -0.04 3.26 3.60 2c41J1 HIS 139 HB3 0.16 -0.01 0.02 -0.04 3.20 3.32 2c41J1 HIS 139 HD2 0.07 0.13 -0.11 -0.04 6.97 7.02 2c41J1 HIS 139 HE1 0.17 -0.00 -0.03 -0.04 7.75 7.84 2c41J1 GLN 140 H 0.07 0.52 -0.21 -0.55 8.47 8.31 2c41J1 GLN 140 HA 0.12 -0.00 0.41 -0.75 4.36 4.13 2c41J1 GLN 140 HB2 0.07 0.11 0.18 -0.04 2.15 2.47 2c41J1 GLN 140 HB3 0.08 -0.05 0.04 -0.04 2.02 2.05 2c41J1 GLN 140 HG2 0.11 -0.05 0.01 -0.04 2.40 2.43 2c41J1 GLN 140 HG3 0.13 0.13 0.04 -0.04 2.39 2.65 2c41J1 GLN 140 HE21 0.22 -0.01 -0.04 -0.04 6.97 7.10 2c41J1 GLN 140 HE22 0.17 -0.02 -0.03 -0.04 7.69 7.76 2c41J1 LYS 141 H 0.01 0.55 -0.12 -0.55 8.42 8.31 2c41J1 LYS 141 HA 0.42 0.00 0.51 -0.75 4.32 4.49 2c41J1 LYS 141 HB2 0.07 0.05 0.16 -0.04 1.87 2.12 2c41J1 LYS 141 HB3 -0.11 0.14 0.21 -0.04 1.79 1.99 2c41J1 LYS 141 HG2 -0.16 -0.04 -0.16 -0.04 1.46 1.06 2c41J1 LYS 141 HG3 0.42 -0.04 0.05 -0.04 1.46 1.85 2c41J1 LYS 141 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.63 2c41J1 LYS 141 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 2c41J1 LYS 141 HE2 -0.14 0.05 0.04 -0.04 2.99 2.90 2c41J1 LYS 141 HE3 -0.20 -0.03 -0.05 -0.04 2.99 2.67 2c41J1 HIS 142 H -0.17 0.61 -0.07 -0.55 8.41 8.24 2c41J1 HIS 142 HA -0.16 -0.02 0.38 -0.75 4.63 4.07 2c41J1 HIS 142 HB2 -0.60 0.13 0.17 -0.04 3.26 2.92 2c41J1 HIS 142 HB3 -0.28 -0.06 0.00 -0.04 3.20 2.82 2c41J1 HIS 142 HD2 -0.29 -0.07 -0.03 -0.04 6.97 6.54 2c41J1 HIS 142 HE1 -0.12 -0.01 -0.01 -0.04 7.75 7.56 2c41J1 ARG 143 H -0.00 0.62 -0.18 -0.55 8.46 8.35 2c41J1 ARG 143 HA 0.11 -0.03 0.39 -0.75 4.34 4.06 2c41J1 ARG 143 HB2 0.11 0.03 0.08 -0.04 1.90 2.08 2c41J1 ARG 143 HB3 0.15 0.14 0.15 -0.04 1.80 2.20 2c41J1 ARG 143 HG2 0.16 -0.02 -0.22 -0.04 1.67 1.55 2c41J1 ARG 143 HG3 0.15 -0.04 0.03 -0.04 1.67 1.77 2c41J1 ARG 143 HD2 0.13 -0.02 -0.07 -0.04 3.22 3.22 2c41J1 ARG 143 HD3 0.12 0.02 -0.03 -0.04 3.22 3.29 2c41J1 TRP 144 H 0.37 0.55 -0.15 -0.55 7.97 8.19 2c41J1 TRP 144 HA 0.09 -0.01 0.43 -0.75 4.62 4.38 2c41J1 TRP 144 HB2 0.08 -0.02 0.11 -0.04 3.23 3.36 2c41J1 TRP 144 HB3 0.16 0.15 0.24 -0.04 3.23 3.74 2c41J1 TRP 144 HD1 0.02 -0.04 0.01 -0.04 7.22 7.17 2c41J1 TRP 144 HE1 -0.06 -0.02 -0.04 -0.04 10.20 10.05 2c41J1 TRP 144 HE3 0.26 0.05 0.08 -0.04 7.59 7.94 2c41J1 TRP 144 HZ2 -0.08 -0.01 -0.02 -0.04 7.44 7.28 2c41J1 TRP 144 HZ3 0.30 -0.02 0.00 -0.04 7.13 7.37 2c41J1 TRP 144 HH2 0.04 -0.01 -0.01 -0.04 7.19 7.16 2c41J1 PHE 145 H 0.30 0.59 -0.04 -0.55 8.34 8.64 2c41J1 PHE 145 HA -0.64 -0.02 0.37 -0.75 4.62 3.57 2c41J1 PHE 145 HB2 -0.09 0.14 0.19 -0.04 3.15 3.34 2c41J1 PHE 145 HB3 -0.08 -0.04 -0.02 -0.04 3.06 2.88 2c41J1 PHE 145 HD2 -0.37 0.04 0.04 -0.04 7.28 6.95 2c41J1 PHE 145 HE2 -0.23 -0.02 -0.00 -0.04 7.38 7.09 2c41J1 PHE 145 HZ -0.12 -0.01 -0.01 -0.04 7.32 7.13 2c41J1 LEU 146 H 0.18 0.60 -0.13 -0.55 8.37 8.48 2c41J1 LEU 146 HA 0.16 -0.03 0.36 -0.75 4.35 4.09 2c41J1 LEU 146 HB2 0.16 0.11 0.15 -0.04 1.64 2.02 2c41J1 LEU 146 HB3 0.12 -0.04 0.01 -0.04 1.64 1.69 2c41J1 LEU 146 HG 0.16 0.04 0.06 -0.04 1.64 1.86 2c41J1 LEU 146 HD13 0.31 -0.02 -0.16 -0.04 0.93 1.02 2c41J1 LEU 146 HD23 0.13 -0.03 0.01 -0.04 0.89 0.96 2c41J1 LYS 147 H 0.14 0.65 -0.08 -0.55 8.42 8.58 2c41J1 LYS 147 HA 0.10 -0.03 0.40 -0.75 4.32 4.03 2c41J1 LYS 147 HB2 0.17 0.16 0.18 -0.04 1.87 2.35 2c41J1 LYS 147 HB3 0.12 -0.07 -0.00 -0.04 1.79 1.79 2c41J1 LYS 147 HG2 0.10 -0.07 0.03 -0.04 1.46 1.47 2c41J1 LYS 147 HG3 0.13 0.06 0.08 -0.04 1.46 1.69 2c41J1 LYS 147 HD2 0.12 -0.05 -0.05 -0.04 1.69 1.67 2c41J1 LYS 147 HD3 0.17 0.03 -0.11 -0.04 1.68 1.73 2c41J1 LYS 147 HE2 0.10 -0.02 -0.03 -0.04 2.99 2.99 2c41J1 LYS 147 HE3 0.12 0.01 -0.03 -0.04 2.99 3.05 2c41J1 GLU 148 H -0.01 0.57 -0.19 -0.55 8.60 8.42 2c41J1 GLU 148 HA -0.02 -0.02 0.45 -0.75 4.29 3.94 2c41J1 GLU 148 HB2 -0.37 0.19 0.16 -0.04 2.09 2.04 2c41J1 GLU 148 HB3 -0.29 -0.08 0.03 -0.04 1.99 1.62 2c41J1 GLU 148 HG2 -0.30 0.27 0.02 -0.04 2.34 2.30 2c41J1 GLU 148 HG3 -0.35 -0.07 -0.01 -0.04 2.34 1.87 2c41J1 PHE 149 H 0.19 0.40 -0.21 -0.55 8.34 8.17 2c41J1 PHE 149 HA -0.08 -0.01 0.41 -0.75 4.62 4.19 2c41J1 PHE 149 HB2 -0.05 0.26 0.17 -0.04 3.15 3.49 2c41J1 PHE 149 HB3 -0.05 -0.10 0.03 -0.04 3.06 2.90 2c41J1 PHE 149 HD2 -0.10 0.16 0.04 -0.04 7.28 7.34 2c41J1 PHE 149 HE2 -0.13 -0.05 -0.04 -0.04 7.38 7.12 2c41J1 PHE 149 HZ -0.15 -0.03 -0.06 -0.04 7.32 7.04 2c41J1 LEU 150 H 0.09 0.38 -0.48 -0.55 8.37 7.82 2c41J1 LEU 150 HA 0.06 0.04 0.68 -0.75 4.35 4.37 2c41J1 LEU 150 HB2 0.06 0.17 0.09 -0.04 1.64 1.91 2c41J1 LEU 150 HB3 0.04 -0.09 0.10 -0.04 1.64 1.65 2c41J1 LEU 150 HG 0.08 0.15 -0.04 -0.04 1.64 1.79 2c41J1 LEU 150 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.84 2c41J1 LEU 150 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.81 2c41J1 ALA 151 H 0.01 0.37 -0.16 -0.55 8.40 8.08 2c41J1 ALA 151 HA 0.01 -0.02 0.55 -0.75 4.34 4.13 2c41J1 ALA 151 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 2c41J1 LYS 152 H 0.00 0.14 0.20 -0.55 8.42 8.21 2c41J1 LYS 152 HA -0.01 0.13 0.88 -0.75 4.32 4.57 2c41J1 LYS 152 HB2 0.00 0.05 0.08 -0.04 1.87 1.96 2c41J1 LYS 152 HB3 0.00 -0.15 0.16 -0.04 1.79 1.75 2c41J1 LYS 152 HG2 0.00 -0.04 0.02 -0.04 1.46 1.41 2c41J1 LYS 152 HG3 0.01 0.21 -0.30 -0.04 1.46 1.34 2c41J1 LYS 152 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 2c41J1 LYS 152 HD3 0.01 -0.06 0.03 -0.04 1.68 1.61 2c41J1 LYS 152 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 2c41J1 LYS 152 HE3 0.01 0.07 0.00 -0.04 2.99 3.03 2c41J1 GLY 153 H -0.01 -0.14 0.20 -0.55 8.43 7.93 2c41J1 GLY 153 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 2c41J1 GLY 153 HA3 -0.01 0.16 0.45 -0.51 4.01 4.11 2c41J1 ASP 154 H -0.02 -0.07 -0.06 -0.55 8.40 7.71 2c41J1 ASP 154 HA -0.03 0.23 0.55 -0.75 4.63 4.64 2c41J1 ASP 154 HB2 -0.04 0.06 0.08 -0.04 2.71 2.77 2c41J1 ASP 154 HB3 -0.05 0.14 -0.00 -0.04 2.70 2.74 2c41J1 GLY 155 H -0.01 0.33 -0.19 -0.55 8.43 8.01 2c41J1 GLY 155 HA2 -0.01 0.04 0.22 -0.51 4.01 3.75 2c41J1 GLY 155 HA3 -0.01 0.18 0.44 -0.51 4.01 4.11 2c41J1 LEU 156 H -0.02 -0.16 -0.32 -0.55 8.37 7.32 2c41J1 LEU 156 HA -0.01 0.28 0.95 -0.75 4.35 4.82 2c41J1 LEU 156 HB2 -0.02 -0.09 0.02 -0.04 1.64 1.50 2c41J1 LEU 156 HB3 -0.02 0.03 -0.03 -0.04 1.64 1.58 2c41J1 LEU 156 HG -0.02 0.08 -0.19 -0.04 1.64 1.47 2c41J1 LEU 156 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.83 2c41J1 LEU 156 HD23 -0.01 0.04 -0.05 -0.04 0.89 0.82 2c41J1 VAL 157 H -0.02 -0.14 0.12 -0.55 8.24 7.65 2c41J1 VAL 157 HA -0.00 0.28 0.85 -0.75 4.13 4.51 2c41J1 VAL 157 HB -0.00 0.02 0.13 -0.04 2.12 2.22 2c41J1 VAL 157 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.76 2c41J1 VAL 157 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.80 2c41J1 SER 158 H -0.01 -0.09 0.04 -0.55 8.46 7.85 2c41J1 SER 158 HA -0.00 0.33 0.52 -0.75 4.49 4.58 2c41J1 SER 158 HB2 -0.00 0.09 0.18 -0.04 3.95 4.18 2c41J1 SER 158 HB3 -0.01 0.20 -0.13 -0.04 3.93 3.95