============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 7 0.900 -10.481 -1.495 17.317 -99.200 -91.000 PHE 21 1.000 7.953 -1.455 12.727 -99.200 -91.000 PHE 26 1.000 5.616 -6.064 15.706 -99.200 -91.000 TYR 32 0.840 -10.938 -2.638 5.568 -99.200 -91.000 PHE 39 1.000 -16.326 8.476 -2.122 -99.200 -91.000 PHE 46 1.000 -9.780 -2.570 9.709 -99.200 -91.000 PHE 47 1.000 -1.147 -4.236 8.284 -99.200 -91.000 TRP 53 1.040 -9.065 -5.166 13.954 -99.200 -91.000 TRP6 53 1.020 -11.350 -4.739 14.418 -99.200 -91.000 TYR 67 0.840 8.705 2.269 29.436 -99.200 -91.000 HIS 69 0.900 5.935 -0.276 26.478 -99.200 -91.000 PHE 72 1.000 2.580 -6.615 19.701 -99.200 -91.000 TYR 82 0.840 10.913 -12.213 16.854 -99.200 -91.000 TYR 108 0.840 11.780 -2.097 26.414 -99.200 -91.000 PHE 109 1.000 10.509 -3.477 17.926 -99.200 -91.000 TYR 110 0.840 11.224 4.594 20.024 -99.200 -91.000 PHE 112 1.000 9.678 2.716 9.084 -99.200 -91.000 HIS 115 0.900 2.638 4.864 16.504 -99.200 -91.000 PHE 117 1.000 4.988 -1.031 17.598 -99.200 -91.000 HIS 120 0.900 8.643 -9.468 29.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p7mC1 MET 1 HA -0.01 -0.09 0.18 -0.75 4.52 3.85 2p7mC1 MET 1 HB2 -0.00 -0.00 -0.04 -0.04 2.15 2.06 2p7mC1 MET 1 HB3 -0.01 0.04 -0.01 -0.04 2.03 2.01 2p7mC1 MET 1 HG2 -0.01 -0.03 0.04 -0.04 2.63 2.60 2p7mC1 MET 1 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.53 2p7mC1 MET 1 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 2p7mC1 ILE 2 H -0.01 0.06 0.08 -0.55 8.25 7.83 2p7mC1 ILE 2 HA -0.01 0.04 0.51 -0.75 4.18 3.97 2p7mC1 ILE 2 HB -0.02 0.00 0.09 -0.04 1.89 1.92 2p7mC1 ILE 2 HG12 -0.02 -0.02 0.10 -0.04 1.49 1.51 2p7mC1 ILE 2 HG13 -0.03 0.01 0.04 -0.04 1.21 1.19 2p7mC1 ILE 2 HG23 -0.02 -0.07 0.03 -0.04 0.93 0.82 2p7mC1 ILE 2 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.80 2p7mC1 SER 3 H -0.00 0.11 0.21 -0.55 8.46 8.24 2p7mC1 SER 3 HA 0.00 0.13 0.50 -0.75 4.49 4.37 2p7mC1 SER 3 HB2 0.01 -0.03 0.05 -0.04 3.95 3.95 2p7mC1 SER 3 HB3 0.01 -0.01 0.05 -0.04 3.93 3.95 2p7mC1 GLY 4 H -0.01 0.15 -0.02 -0.55 8.43 8.01 2p7mC1 GLY 4 HA2 -0.01 0.04 0.20 -0.51 4.01 3.73 2p7mC1 GLY 4 HA3 0.01 0.16 0.59 -0.51 4.01 4.26 2p7mC1 LEU 5 H -0.00 0.18 0.13 -0.55 8.37 8.13 2p7mC1 LEU 5 HA -0.05 0.07 0.69 -0.75 4.35 4.30 2p7mC1 LEU 5 HB2 -0.04 -0.01 0.07 -0.04 1.64 1.62 2p7mC1 LEU 5 HB3 -0.00 0.04 0.11 -0.04 1.64 1.75 2p7mC1 LEU 5 HG -0.04 0.01 -0.36 -0.04 1.64 1.21 2p7mC1 LEU 5 HD13 -0.11 -0.01 0.00 -0.04 0.93 0.78 2p7mC1 LEU 5 HD23 -0.05 0.00 -0.07 -0.04 0.89 0.73 2p7mC1 SER 6 H -0.09 0.10 0.18 -0.55 8.46 8.10 2p7mC1 SER 6 HA 0.13 0.17 0.73 -0.75 4.49 4.77 2p7mC1 SER 6 HB2 0.01 0.01 0.07 -0.04 3.95 4.01 2p7mC1 SER 6 HB3 -0.20 -0.06 0.22 -0.04 3.93 3.84 2p7mC1 HIS 7 H -0.43 0.18 0.22 -0.55 8.41 7.83 2p7mC1 HIS 7 HA -0.19 0.24 0.54 -0.75 4.63 4.47 2p7mC1 HIS 7 HB2 -1.06 0.02 0.00 -0.04 3.26 2.19 2p7mC1 HIS 7 HB3 -1.44 0.11 -0.13 -0.04 3.20 1.70 2p7mC1 HIS 7 HD2 -0.54 -0.01 -0.37 -0.04 6.97 6.01 2p7mC1 HIS 7 HE1 -0.33 0.01 -0.07 -0.04 7.75 7.32 2p7mC1 ILE 8 H -0.12 0.51 0.34 -0.55 8.25 8.43 2p7mC1 ILE 8 HA -0.17 0.14 0.91 -0.75 4.18 4.31 2p7mC1 ILE 8 HB -0.01 -0.02 0.10 -0.04 1.89 1.92 2p7mC1 ILE 8 HG12 -0.11 0.04 -0.06 -0.04 1.49 1.32 2p7mC1 ILE 8 HG13 -0.08 -0.06 -0.34 -0.04 1.21 0.70 2p7mC1 ILE 8 HG23 -0.06 0.00 -0.15 -0.04 0.93 0.69 2p7mC1 ILE 8 HD13 -0.06 0.00 -0.08 -0.04 0.88 0.70 2p7mC1 THR 9 H -0.10 0.21 0.15 -0.55 8.28 7.99 2p7mC1 THR 9 HA -0.01 0.36 1.16 -0.75 4.39 5.14 2p7mC1 THR 9 HB -0.03 -0.02 0.08 -0.04 4.32 4.30 2p7mC1 THR 9 HG23 0.03 -0.00 -0.22 -0.04 1.22 0.99 2p7mC1 LEU 10 H 0.02 0.70 0.40 -0.55 8.37 8.94 2p7mC1 LEU 10 HA -0.04 0.18 0.92 -0.75 4.35 4.66 2p7mC1 LEU 10 HB2 -0.08 -0.06 0.01 -0.04 1.64 1.48 2p7mC1 LEU 10 HB3 -0.56 0.03 -0.02 -0.04 1.64 1.05 2p7mC1 LEU 10 HG -0.07 -0.00 -0.27 -0.04 1.64 1.26 2p7mC1 LEU 10 HD13 -0.12 -0.01 -0.12 -0.04 0.93 0.64 2p7mC1 LEU 10 HD23 -0.28 0.06 -0.17 -0.04 0.89 0.46 2p7mC1 ILE 11 H 0.18 0.22 0.14 -0.55 8.25 8.24 2p7mC1 ILE 11 HA 0.10 0.27 0.94 -0.75 4.18 4.73 2p7mC1 ILE 11 HB 0.11 0.06 0.07 -0.04 1.89 2.08 2p7mC1 ILE 11 HG12 0.07 -0.04 -0.12 -0.04 1.49 1.37 2p7mC1 ILE 11 HG13 0.06 -0.01 -0.07 -0.04 1.21 1.15 2p7mC1 ILE 11 HG23 0.07 -0.00 -0.19 -0.04 0.93 0.77 2p7mC1 ILE 11 HD13 0.06 0.01 -0.18 -0.04 0.88 0.73 2p7mC1 VAL 12 H 0.11 0.74 0.36 -0.55 8.24 8.90 2p7mC1 VAL 12 HA 0.15 0.26 0.88 -0.75 4.13 4.66 2p7mC1 VAL 12 HB 0.15 -0.18 -0.02 -0.04 2.12 2.03 2p7mC1 VAL 12 HG13 0.20 0.01 -0.32 -0.04 0.97 0.81 2p7mC1 VAL 12 HG23 0.13 0.00 -0.39 -0.04 0.95 0.64 2p7mC1 LYS 13 H 0.09 0.10 0.12 -0.55 8.42 8.17 2p7mC1 LYS 13 HA 0.05 0.29 0.71 -0.75 4.32 4.61 2p7mC1 LYS 13 HB2 0.05 0.05 0.14 -0.04 1.87 2.06 2p7mC1 LYS 13 HB3 0.04 -0.05 0.08 -0.04 1.79 1.82 2p7mC1 LYS 13 HG2 0.02 0.02 0.02 -0.04 1.46 1.48 2p7mC1 LYS 13 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 2p7mC1 LYS 13 HD2 0.03 0.16 0.05 -0.04 1.69 1.89 2p7mC1 LYS 13 HD3 0.03 0.03 -0.00 -0.04 1.68 1.69 2p7mC1 LYS 13 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 2p7mC1 LYS 13 HE3 0.02 -0.05 0.00 -0.04 2.99 2.92 2p7mC1 ASP 14 H 0.06 0.11 0.01 -0.55 8.40 8.04 2p7mC1 ASP 14 HA 0.03 0.24 0.97 -0.75 4.63 5.12 2p7mC1 ASP 14 HB2 -0.01 0.14 -0.01 -0.04 2.71 2.79 2p7mC1 ASP 14 HB3 -0.03 -0.02 0.21 -0.04 2.70 2.82 2p7mC1 LEU 15 H 0.07 0.31 -0.01 -0.55 8.37 8.18 2p7mC1 LEU 15 HA 0.13 0.07 0.22 -0.75 4.35 4.01 2p7mC1 LEU 15 HB2 0.09 0.05 -0.02 -0.04 1.64 1.71 2p7mC1 LEU 15 HB3 0.08 0.02 0.00 -0.04 1.64 1.70 2p7mC1 LEU 15 HG 0.15 0.02 -0.17 -0.04 1.64 1.60 2p7mC1 LEU 15 HD13 0.20 0.00 -0.18 -0.04 0.93 0.91 2p7mC1 LEU 15 HD23 0.08 0.02 -0.22 -0.04 0.89 0.73 2p7mC1 ASN 16 H 0.06 0.08 -0.27 -0.55 8.53 7.86 2p7mC1 ASN 16 HA 0.10 0.15 0.48 -0.75 4.76 4.74 2p7mC1 ASN 16 HB2 0.03 -0.03 0.05 -0.04 2.88 2.89 2p7mC1 ASN 16 HB3 0.04 0.09 -0.02 -0.04 2.79 2.85 2p7mC1 ASN 16 HD21 0.02 0.05 -0.00 -0.04 7.03 7.06 2p7mC1 ASN 16 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 2p7mC1 LYS 17 H 0.01 0.10 -0.14 -0.55 8.42 7.84 2p7mC1 LYS 17 HA -0.03 0.12 0.42 -0.75 4.32 4.08 2p7mC1 LYS 17 HB2 -0.12 0.04 0.17 -0.04 1.87 1.92 2p7mC1 LYS 17 HB3 -0.63 0.04 0.02 -0.04 1.79 1.18 2p7mC1 LYS 17 HG2 -0.24 0.08 0.05 -0.04 1.46 1.31 2p7mC1 LYS 17 HG3 -0.11 -0.08 0.06 -0.04 1.46 1.28 2p7mC1 LYS 17 HD2 -0.18 0.05 0.03 -0.04 1.69 1.54 2p7mC1 LYS 17 HD3 -0.18 -0.07 0.06 -0.04 1.68 1.45 2p7mC1 LYS 17 HE2 -1.17 -0.05 0.02 -0.04 2.99 1.74 2p7mC1 LYS 17 HE3 -0.67 0.07 0.02 -0.04 2.99 2.37 2p7mC1 THR 18 H 0.14 0.40 -0.21 -0.55 8.28 8.06 2p7mC1 THR 18 HA 0.35 0.01 0.39 -0.75 4.39 4.38 2p7mC1 THR 18 HB 0.15 0.11 -0.01 -0.04 4.32 4.53 2p7mC1 THR 18 HG23 0.09 -0.00 -0.14 -0.04 1.22 1.13 2p7mC1 THR 19 H 0.16 0.35 -0.34 -0.55 8.28 7.90 2p7mC1 THR 19 HA -0.04 0.00 0.34 -0.75 4.39 3.93 2p7mC1 THR 19 HB 0.17 0.13 0.15 -0.04 4.32 4.73 2p7mC1 THR 19 HG23 0.36 -0.01 -0.10 -0.04 1.22 1.42 2p7mC1 ALA 20 H 0.15 0.41 -0.17 -0.55 8.40 8.25 2p7mC1 ALA 20 HA 0.10 0.04 0.41 -0.75 4.34 4.13 2p7mC1 ALA 20 HB3 0.13 0.04 0.09 -0.04 1.41 1.63 2p7mC1 PHE 21 H 0.38 0.36 -0.21 -0.55 8.34 8.31 2p7mC1 PHE 21 HA 0.09 0.07 0.41 -0.75 4.62 4.42 2p7mC1 PHE 21 HB2 0.28 0.03 0.12 -0.04 3.15 3.54 2p7mC1 PHE 21 HB3 0.12 0.12 0.22 -0.04 3.06 3.48 2p7mC1 PHE 21 HD2 -0.11 0.04 -0.04 -0.04 7.28 7.13 2p7mC1 PHE 21 HE2 -0.23 0.07 -0.11 -0.04 7.38 7.08 2p7mC1 PHE 21 HZ 0.23 0.05 -0.32 -0.04 7.32 7.24 2p7mC1 LEU 22 H 0.16 0.61 -0.05 -0.55 8.37 8.53 2p7mC1 LEU 22 HA -0.02 -0.01 0.32 -0.75 4.35 3.89 2p7mC1 LEU 22 HB2 -0.43 0.12 0.06 -0.04 1.64 1.34 2p7mC1 LEU 22 HB3 -0.35 -0.06 -0.08 -0.04 1.64 1.11 2p7mC1 LEU 22 HG 0.02 0.14 0.02 -0.04 1.64 1.78 2p7mC1 LEU 22 HD13 -0.61 -0.02 -0.16 -0.04 0.93 0.09 2p7mC1 LEU 22 HD23 -0.29 -0.01 -0.09 -0.04 0.89 0.46 2p7mC1 GLN 23 H -0.00 0.61 -0.17 -0.55 8.47 8.36 2p7mC1 GLN 23 HA 0.04 -0.05 0.50 -0.75 4.36 4.10 2p7mC1 GLN 23 HB2 0.07 0.05 0.14 -0.04 2.15 2.37 2p7mC1 GLN 23 HB3 0.06 -0.02 0.01 -0.04 2.02 2.03 2p7mC1 GLN 23 HG2 0.17 0.33 0.05 -0.04 2.40 2.90 2p7mC1 GLN 23 HG3 0.16 -0.03 0.01 -0.04 2.39 2.49 2p7mC1 GLN 23 HE21 0.15 -0.03 -0.01 -0.04 6.97 7.04 2p7mC1 GLN 23 HE22 0.28 -0.11 0.01 -0.04 7.69 7.83 2p7mC1 ASN 24 H -0.02 0.65 -0.09 -0.55 8.53 8.52 2p7mC1 ASN 24 HA -0.05 0.06 0.56 -0.75 4.76 4.58 2p7mC1 ASN 24 HB2 -0.05 0.06 0.16 -0.04 2.88 3.00 2p7mC1 ASN 24 HB3 -0.06 -0.03 0.02 -0.04 2.79 2.67 2p7mC1 ASN 24 HD21 0.06 -0.12 -0.01 -0.04 7.03 6.92 2p7mC1 ASN 24 HD22 0.08 -0.03 -0.13 -0.04 7.74 7.61 2p7mC1 ILE 25 H -0.25 0.59 0.02 -0.55 8.25 8.05 2p7mC1 ILE 25 HA -0.31 0.15 0.65 -0.75 4.18 3.91 2p7mC1 ILE 25 HB -0.85 0.00 0.04 -0.04 1.89 1.05 2p7mC1 ILE 25 HG12 -0.43 0.01 -0.10 -0.04 1.49 0.92 2p7mC1 ILE 25 HG13 -0.45 0.05 0.02 -0.04 1.21 0.79 2p7mC1 ILE 25 HG23 -1.03 -0.02 -0.19 -0.04 0.93 -0.34 2p7mC1 ILE 25 HD13 -0.88 -0.02 -0.07 -0.04 0.88 -0.14 2p7mC1 PHE 26 H -0.01 0.41 0.05 -0.55 8.34 8.24 2p7mC1 PHE 26 HA -0.12 0.20 0.82 -0.75 4.62 4.77 2p7mC1 PHE 26 HB2 -0.25 0.04 0.04 -0.04 3.15 2.94 2p7mC1 PHE 26 HB3 -0.29 -0.06 0.09 -0.04 3.06 2.76 2p7mC1 PHE 26 HD2 -0.63 0.03 -0.01 -0.04 7.28 6.63 2p7mC1 PHE 26 HE2 -0.76 -0.01 -0.15 -0.04 7.38 6.42 2p7mC1 PHE 26 HZ -0.64 -0.01 -0.16 -0.04 7.32 6.47 2p7mC1 ASN 27 H -0.01 0.20 -0.43 -0.55 8.53 7.75 2p7mC1 ASN 27 HA 0.02 0.27 0.37 -0.75 4.76 4.66 2p7mC1 ASN 27 HB2 0.05 0.12 -0.18 -0.04 2.88 2.83 2p7mC1 ASN 27 HB3 0.03 -0.08 0.22 -0.04 2.79 2.92 2p7mC1 ASN 27 HD21 -0.03 -0.03 0.00 -0.04 7.03 6.93 2p7mC1 ASN 27 HD22 0.00 -0.02 0.05 -0.04 7.74 7.72 2p7mC1 ALA 28 H 0.05 0.24 -0.24 -0.55 8.40 7.90 2p7mC1 ALA 28 HA 0.11 0.20 0.42 -0.75 4.34 4.31 2p7mC1 ALA 28 HB3 0.03 -0.05 -0.25 -0.04 1.41 1.09 2p7mC1 GLU 29 H 0.18 0.45 0.32 -0.55 8.60 9.02 2p7mC1 GLU 29 HA 0.14 0.19 0.98 -0.75 4.29 4.84 2p7mC1 GLU 29 HB2 0.08 0.08 0.08 -0.04 2.09 2.29 2p7mC1 GLU 29 HB3 0.09 -0.09 0.23 -0.04 1.99 2.18 2p7mC1 GLU 29 HG2 0.05 0.12 -0.38 -0.04 2.34 2.09 2p7mC1 GLU 29 HG3 0.05 0.01 0.02 -0.04 2.34 2.38 2p7mC1 GLU 30 H 0.13 0.18 0.11 -0.55 8.60 8.48 2p7mC1 GLU 30 HA -0.50 0.15 0.68 -0.75 4.29 3.87 2p7mC1 GLU 30 HB2 -0.04 -0.01 0.10 -0.04 2.09 2.09 2p7mC1 GLU 30 HB3 -0.03 0.00 0.16 -0.04 1.99 2.09 2p7mC1 GLU 30 HG2 -0.18 -0.05 -0.20 -0.04 2.34 1.86 2p7mC1 GLU 30 HG3 -0.53 0.09 0.11 -0.04 2.34 1.98 2p7mC1 ILE 31 H -0.12 0.56 0.37 -0.55 8.25 8.50 2p7mC1 ILE 31 HA -0.02 0.21 0.93 -0.75 4.18 4.54 2p7mC1 ILE 31 HB -0.00 -0.02 0.13 -0.04 1.89 1.95 2p7mC1 ILE 31 HG12 0.07 0.04 -0.26 -0.04 1.49 1.30 2p7mC1 ILE 31 HG13 0.13 -0.02 -0.33 -0.04 1.21 0.95 2p7mC1 ILE 31 HG23 0.01 0.05 -0.21 -0.04 0.93 0.74 2p7mC1 ILE 31 HD13 -0.09 -0.01 -0.15 -0.04 0.88 0.59 2p7mC1 TYR 32 H -0.12 0.23 0.20 -0.55 8.29 8.05 2p7mC1 TYR 32 HA -0.17 0.10 0.48 -0.75 4.56 4.22 2p7mC1 TYR 32 HB2 -0.14 0.26 -0.01 -0.04 3.06 3.12 2p7mC1 TYR 32 HB3 -0.34 -0.15 -0.03 -0.04 2.98 2.42 2p7mC1 TYR 32 HD2 -0.84 -0.03 -0.13 -0.04 7.15 6.11 2p7mC1 TYR 32 HE2 -0.32 -0.01 -0.13 -0.04 6.85 6.35 2p7mC1 SER 33 H -0.91 0.32 0.20 -0.55 8.46 7.52 2p7mC1 SER 33 HA -0.40 0.24 0.96 -0.75 4.49 4.54 2p7mC1 SER 33 HB2 -0.22 -0.00 -0.10 -0.04 3.95 3.59 2p7mC1 SER 33 HB3 -0.25 -0.01 0.06 -0.04 3.93 3.69 2p7mC1 SER 34 H -0.25 0.62 0.44 -0.55 8.46 8.73 2p7mC1 SER 34 HA -0.20 0.14 0.62 -0.75 4.49 4.29 2p7mC1 SER 34 HB2 -0.04 -0.09 0.16 -0.04 3.95 3.94 2p7mC1 SER 34 HB3 -0.38 0.07 -0.13 -0.04 3.93 3.45 2p7mC1 GLY 35 H -0.00 0.11 0.08 -0.55 8.43 8.07 2p7mC1 GLY 35 HA2 0.04 0.14 0.15 -0.51 4.01 3.82 2p7mC1 GLY 35 HA3 0.01 0.07 0.76 -0.51 4.01 4.35 2p7mC1 ASP 36 H 0.06 0.71 0.08 -0.55 8.40 8.71 2p7mC1 ASP 36 HA 0.04 0.07 0.60 -0.75 4.63 4.59 2p7mC1 ASP 36 HB2 0.08 0.19 -0.18 -0.04 2.71 2.76 2p7mC1 ASP 36 HB3 0.23 -0.01 0.06 -0.04 2.70 2.94 2p7mC1 LYS 37 H 0.04 0.22 0.13 -0.55 8.42 8.26 2p7mC1 LYS 37 HA 0.05 0.08 0.41 -0.75 4.32 4.10 2p7mC1 LYS 37 HB2 0.03 0.02 0.14 -0.04 1.87 2.01 2p7mC1 LYS 37 HB3 0.03 0.01 0.11 -0.04 1.79 1.90 2p7mC1 LYS 37 HG2 0.03 0.04 -0.10 -0.04 1.46 1.39 2p7mC1 LYS 37 HG3 0.03 0.00 0.06 -0.04 1.46 1.51 2p7mC1 LYS 37 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2p7mC1 LYS 37 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 2p7mC1 LYS 37 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 2p7mC1 LYS 37 HE3 0.02 0.00 0.00 -0.04 2.99 2.97 2p7mC1 THR 38 H 0.04 0.09 -0.16 -0.55 8.28 7.70 2p7mC1 THR 38 HA 0.04 0.12 0.40 -0.75 4.39 4.20 2p7mC1 THR 38 HB -0.00 0.06 0.09 -0.04 4.32 4.43 2p7mC1 THR 38 HG23 0.00 -0.01 0.04 -0.04 1.22 1.22 2p7mC1 PHE 39 H 0.18 0.25 -0.57 -0.55 8.34 7.65 2p7mC1 PHE 39 HA 0.00 0.17 0.68 -0.75 4.62 4.72 2p7mC1 PHE 39 HB2 0.00 -0.12 0.00 -0.04 3.15 2.99 2p7mC1 PHE 39 HB3 0.01 0.01 -0.02 -0.04 3.06 3.01 2p7mC1 PHE 39 HD2 0.00 0.02 0.04 -0.04 7.28 7.31 2p7mC1 PHE 39 HE2 0.01 0.00 0.00 -0.04 7.38 7.35 2p7mC1 PHE 39 HZ 0.01 -0.00 0.00 -0.04 7.32 7.28 2p7mC1 SER 40 H 0.11 0.35 -0.30 -0.55 8.46 8.07 2p7mC1 SER 40 HA 0.04 0.01 0.33 -0.75 4.49 4.11 2p7mC1 SER 40 HB2 0.02 0.19 -0.09 -0.04 3.95 4.02 2p7mC1 SER 40 HB3 0.00 -0.06 0.26 -0.04 3.93 4.09 2p7mC1 LEU 41 H 0.07 0.42 -0.14 -0.55 8.37 8.17 2p7mC1 LEU 41 HA -0.00 0.20 0.87 -0.75 4.35 4.66 2p7mC1 LEU 41 HB2 0.07 -0.20 0.09 -0.04 1.64 1.56 2p7mC1 LEU 41 HB3 0.02 0.06 -0.00 -0.04 1.64 1.68 2p7mC1 LEU 41 HG -0.17 0.12 -0.30 -0.04 1.64 1.25 2p7mC1 LEU 41 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.77 2p7mC1 LEU 41 HD23 -0.14 0.07 -0.03 -0.04 0.89 0.75 2p7mC1 SER 42 H 0.03 0.19 0.06 -0.55 8.46 8.19 2p7mC1 SER 42 HA 0.04 -0.03 0.43 -0.75 4.49 4.17 2p7mC1 SER 42 HB2 0.05 0.20 0.16 -0.04 3.95 4.31 2p7mC1 SER 42 HB3 0.04 -0.02 0.13 -0.04 3.93 4.04 2p7mC1 LYS 43 H 0.04 0.05 0.23 -0.55 8.42 8.19 2p7mC1 LYS 43 HA 0.02 0.27 0.72 -0.75 4.32 4.57 2p7mC1 LYS 43 HB2 0.05 -0.11 0.17 -0.04 1.87 1.93 2p7mC1 LYS 43 HB3 0.04 0.05 0.12 -0.04 1.79 1.95 2p7mC1 LYS 43 HG2 0.02 0.10 0.05 -0.04 1.46 1.59 2p7mC1 LYS 43 HG3 0.03 -0.07 0.11 -0.04 1.46 1.49 2p7mC1 LYS 43 HD2 0.03 -0.07 0.06 -0.04 1.69 1.68 2p7mC1 LYS 43 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 2p7mC1 LYS 43 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 2p7mC1 LYS 43 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 2p7mC1 GLU 44 H 0.01 0.55 0.36 -0.55 8.60 8.97 2p7mC1 GLU 44 HA 0.13 0.26 0.86 -0.75 4.29 4.79 2p7mC1 GLU 44 HB2 0.13 0.08 -0.16 -0.04 2.09 2.10 2p7mC1 GLU 44 HB3 0.11 -0.06 -0.12 -0.04 1.99 1.88 2p7mC1 GLU 44 HG2 0.25 -0.05 -0.34 -0.04 2.34 2.15 2p7mC1 GLU 44 HG3 0.31 0.09 -0.06 -0.04 2.34 2.64 2p7mC1 LYS 45 H 0.24 0.66 0.41 -0.55 8.42 9.18 2p7mC1 LYS 45 HA -0.09 0.22 0.90 -0.75 4.32 4.59 2p7mC1 LYS 45 HB2 0.27 -0.09 0.07 -0.04 1.87 2.09 2p7mC1 LYS 45 HB3 -0.33 0.08 0.10 -0.04 1.79 1.60 2p7mC1 LYS 45 HG2 -0.13 0.07 0.27 -0.04 1.46 1.63 2p7mC1 LYS 45 HG3 0.03 -0.11 -0.22 -0.04 1.46 1.12 2p7mC1 LYS 45 HD2 0.23 -0.04 -0.06 -0.04 1.69 1.79 2p7mC1 LYS 45 HD3 -0.04 0.04 0.01 -0.04 1.68 1.64 2p7mC1 LYS 45 HE2 -0.04 0.03 -0.00 -0.04 2.99 2.94 2p7mC1 LYS 45 HE3 0.03 -0.06 -0.06 -0.04 2.99 2.86 2p7mC1 PHE 46 H 0.03 0.49 0.34 -0.55 8.34 8.65 2p7mC1 PHE 46 HA 0.30 0.31 1.12 -0.75 4.62 5.60 2p7mC1 PHE 46 HB2 0.13 -0.09 0.00 -0.04 3.15 3.15 2p7mC1 PHE 46 HB3 0.20 0.07 -0.00 -0.04 3.06 3.29 2p7mC1 PHE 46 HD2 0.02 0.10 -0.31 -0.04 7.28 7.06 2p7mC1 PHE 46 HE2 -0.09 0.00 -0.14 -0.04 7.38 7.11 2p7mC1 PHE 46 HZ -0.02 0.00 -0.12 -0.04 7.32 7.14 2p7mC1 PHE 47 H 0.51 0.78 0.43 -0.55 8.34 9.50 2p7mC1 PHE 47 HA 0.16 0.26 0.97 -0.75 4.62 5.26 2p7mC1 PHE 47 HB2 0.13 -0.02 -0.07 -0.04 3.15 3.14 2p7mC1 PHE 47 HB3 0.09 -0.01 -0.15 -0.04 3.06 2.95 2p7mC1 PHE 47 HD2 0.13 0.02 -0.41 -0.04 7.28 6.98 2p7mC1 PHE 47 HE2 0.11 -0.00 -0.12 -0.04 7.38 7.32 2p7mC1 PHE 47 HZ 0.10 -0.03 -0.05 -0.04 7.32 7.29 2p7mC1 LEU 48 H 0.24 0.44 0.28 -0.55 8.37 8.78 2p7mC1 LEU 48 HA 0.18 0.31 0.91 -0.75 4.35 5.00 2p7mC1 LEU 48 HB2 0.09 0.08 0.17 -0.04 1.64 1.94 2p7mC1 LEU 48 HB3 0.09 -0.09 -0.02 -0.04 1.64 1.58 2p7mC1 LEU 48 HG 0.03 0.00 -0.18 -0.04 1.64 1.44 2p7mC1 LEU 48 HD13 0.00 0.00 -0.05 -0.04 0.93 0.85 2p7mC1 LEU 48 HD23 0.07 0.01 -0.22 -0.04 0.89 0.71 2p7mC1 ILE 49 H 0.15 0.63 0.11 -0.55 8.25 8.60 2p7mC1 ILE 49 HA 0.09 0.25 0.85 -0.75 4.18 4.61 2p7mC1 ILE 49 HB 0.10 0.02 0.09 -0.04 1.89 2.05 2p7mC1 ILE 49 HG12 -0.01 0.13 -0.12 -0.04 1.49 1.45 2p7mC1 ILE 49 HG13 0.04 -0.11 -0.47 -0.04 1.21 0.63 2p7mC1 ILE 49 HG23 -0.07 0.03 -0.12 -0.04 0.93 0.73 2p7mC1 ILE 49 HD13 -0.50 -0.01 -0.11 -0.04 0.88 0.22 2p7mC1 ALA 50 H 0.09 0.27 0.06 -0.55 8.40 8.27 2p7mC1 ALA 50 HA 0.08 0.05 0.34 -0.75 4.34 4.05 2p7mC1 ALA 50 HB3 0.13 0.05 0.06 -0.04 1.41 1.61 2p7mC1 GLY 51 H 0.08 0.05 -0.28 -0.55 8.43 7.73 2p7mC1 GLY 51 HA2 0.07 -0.01 0.23 -0.51 4.01 3.79 2p7mC1 GLY 51 HA3 0.07 0.12 0.41 -0.51 4.01 4.10 2p7mC1 LEU 52 H 0.14 0.54 -0.58 -0.55 8.37 7.92 2p7mC1 LEU 52 HA 0.14 0.14 0.73 -0.75 4.35 4.61 2p7mC1 LEU 52 HB2 0.21 -0.04 0.12 -0.04 1.64 1.89 2p7mC1 LEU 52 HB3 0.14 -0.04 -0.05 -0.04 1.64 1.65 2p7mC1 LEU 52 HG 0.15 0.24 0.01 -0.04 1.64 2.00 2p7mC1 LEU 52 HD13 0.17 -0.04 -0.01 -0.04 0.93 1.01 2p7mC1 LEU 52 HD23 0.06 -0.01 -0.09 -0.04 0.89 0.80 2p7mC1 TRP 53 H 0.30 0.27 0.17 -0.55 7.97 8.17 2p7mC1 TRP 53 HA 0.04 0.14 0.67 -0.75 4.62 4.71 2p7mC1 TRP 53 HB2 -0.01 0.01 0.14 -0.04 3.23 3.32 2p7mC1 TRP 53 HB3 0.02 0.26 0.37 -0.04 3.23 3.84 2p7mC1 TRP 53 HD1 -0.10 0.11 -0.06 -0.04 7.22 7.12 2p7mC1 TRP 53 HE1 -1.54 -0.04 -0.13 -0.04 10.20 8.44 2p7mC1 TRP 53 HE3 -0.04 0.18 0.00 -0.04 7.59 7.70 2p7mC1 TRP 53 HZ2 -1.07 -0.02 -0.10 -0.04 7.44 6.20 2p7mC1 TRP 53 HZ3 -0.09 -0.01 -0.06 -0.04 7.13 6.93 2p7mC1 TRP 53 HH2 -0.30 -0.01 -0.07 -0.04 7.19 6.77 2p7mC1 ILE 54 H 0.44 0.75 0.44 -0.55 8.25 9.34 2p7mC1 ILE 54 HA 0.07 0.14 1.04 -0.75 4.18 4.68 2p7mC1 ILE 54 HB 0.29 -0.11 0.04 -0.04 1.89 2.06 2p7mC1 ILE 54 HG12 0.20 0.21 -0.16 -0.04 1.49 1.70 2p7mC1 ILE 54 HG13 0.07 -0.05 -0.15 -0.04 1.21 1.04 2p7mC1 ILE 54 HG23 0.09 -0.01 -0.16 -0.04 0.93 0.81 2p7mC1 ILE 54 HD13 0.16 0.02 -0.32 -0.04 0.88 0.71 2p7mC1 CYS 55 H -0.01 0.85 0.41 -0.55 8.50 9.21 2p7mC1 CYS 55 HA 0.33 0.24 1.14 -0.75 4.58 5.54 2p7mC1 CYS 55 HB2 -0.08 0.00 0.11 -0.04 2.97 2.95 2p7mC1 CYS 55 HB3 0.08 0.00 -0.05 -0.04 2.97 2.95 2p7mC1 ILE 56 H 0.39 0.76 0.36 -0.55 8.25 9.21 2p7mC1 ILE 56 HA 0.15 0.25 1.06 -0.75 4.18 4.88 2p7mC1 ILE 56 HB 0.37 -0.05 0.10 -0.04 1.89 2.27 2p7mC1 ILE 56 HG12 0.38 0.01 -0.30 -0.04 1.49 1.54 2p7mC1 ILE 56 HG13 0.13 -0.02 -0.18 -0.04 1.21 1.10 2p7mC1 ILE 56 HG23 0.16 -0.02 -0.21 -0.04 0.93 0.82 2p7mC1 ILE 56 HD13 0.07 0.03 -0.21 -0.04 0.88 0.73 2p7mC1 MET 57 H 0.12 0.73 0.38 -0.55 8.47 9.15 2p7mC1 MET 57 HA 0.13 0.23 1.07 -0.75 4.52 5.19 2p7mC1 MET 57 HB2 0.09 -0.02 0.05 -0.04 2.15 2.23 2p7mC1 MET 57 HB3 0.09 0.08 -0.04 -0.04 2.03 2.11 2p7mC1 MET 57 HG2 0.13 0.05 -0.08 -0.04 2.63 2.70 2p7mC1 MET 57 HG3 0.14 -0.08 -0.33 -0.04 2.56 2.25 2p7mC1 MET 57 HE3 0.06 0.00 -0.08 -0.04 2.10 2.05 2p7mC1 GLU 58 H 0.09 0.57 0.23 -0.55 8.60 8.93 2p7mC1 GLU 58 HA 0.08 0.26 0.69 -0.75 4.29 4.57 2p7mC1 GLU 58 HB2 0.07 -0.11 0.05 -0.04 2.09 2.06 2p7mC1 GLU 58 HB3 0.06 -0.10 0.20 -0.04 1.99 2.11 2p7mC1 GLU 58 HG2 0.05 0.05 0.03 -0.04 2.34 2.42 2p7mC1 GLU 58 HG3 0.06 0.05 -0.12 -0.04 2.34 2.29 2p7mC1 GLY 59 H 0.06 0.87 0.43 -0.55 8.43 9.24 2p7mC1 GLY 59 HA2 0.04 0.04 0.47 -0.51 4.01 4.05 2p7mC1 GLY 59 HA3 0.05 0.01 0.33 -0.51 4.01 3.88 2p7mC1 ASP 60 H 0.03 0.12 0.13 -0.55 8.40 8.13 2p7mC1 ASP 60 HA 0.02 0.22 0.78 -0.75 4.63 4.91 2p7mC1 ASP 60 HB2 0.02 -0.00 0.06 -0.04 2.71 2.75 2p7mC1 ASP 60 HB3 0.01 0.02 0.09 -0.04 2.70 2.78 2p7mC1 SER 61 H 0.03 0.00 -0.10 -0.55 8.46 7.84 2p7mC1 SER 61 HA 0.01 0.03 0.43 -0.75 4.49 4.21 2p7mC1 SER 61 HB2 0.03 -0.03 0.04 -0.04 3.95 3.94 2p7mC1 SER 61 HB3 0.02 0.10 -0.05 -0.04 3.93 3.95 2p7mC1 LEU 62 H -0.00 0.09 0.21 -0.55 8.37 8.12 2p7mC1 LEU 62 HA -0.02 0.11 0.58 -0.75 4.35 4.27 2p7mC1 LEU 62 HB2 -0.02 -0.05 0.04 -0.04 1.64 1.58 2p7mC1 LEU 62 HB3 -0.03 0.04 -0.03 -0.04 1.64 1.57 2p7mC1 LEU 62 HG -0.00 0.10 0.09 -0.04 1.64 1.79 2p7mC1 LEU 62 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 2p7mC1 LEU 62 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.79 2p7mC1 GLN 63 H -0.09 0.19 0.11 -0.55 8.47 8.14 2p7mC1 GLN 63 HA -0.06 0.05 0.69 -0.75 4.36 4.29 2p7mC1 GLN 63 HB2 -0.22 -0.03 0.08 -0.04 2.15 1.93 2p7mC1 GLN 63 HB3 -0.29 0.18 0.21 -0.04 2.02 2.07 2p7mC1 GLN 63 HG2 -0.40 -0.06 -0.12 -0.04 2.40 1.78 2p7mC1 GLN 63 HG3 -0.14 0.15 -0.23 -0.04 2.39 2.13 2p7mC1 GLN 63 HE21 0.04 -0.04 0.02 -0.04 6.97 6.96 2p7mC1 GLN 63 HE22 0.11 -0.05 0.02 -0.04 7.69 7.73 2p7mC1 GLU 64 H -0.03 0.12 0.14 -0.55 8.60 8.28 2p7mC1 GLU 64 HA -0.04 0.03 0.51 -0.75 4.29 4.04 2p7mC1 GLU 64 HB2 -0.02 0.04 0.02 -0.04 2.09 2.09 2p7mC1 GLU 64 HB3 -0.02 0.00 0.08 -0.04 1.99 2.01 2p7mC1 GLU 64 HG2 -0.02 -0.03 0.14 -0.04 2.34 2.39 2p7mC1 GLU 64 HG3 -0.01 0.00 -0.12 -0.04 2.34 2.18 2p7mC1 ARG 65 H -0.03 0.07 0.17 -0.55 8.46 8.11 2p7mC1 ARG 65 HA 0.01 0.17 0.59 -0.75 4.34 4.35 2p7mC1 ARG 65 HB2 -0.08 0.00 0.13 -0.04 1.90 1.91 2p7mC1 ARG 65 HB3 -0.03 -0.05 0.18 -0.04 1.80 1.86 2p7mC1 ARG 65 HG2 0.05 -0.02 -0.23 -0.04 1.67 1.43 2p7mC1 ARG 65 HG3 0.09 0.06 -0.01 -0.04 1.67 1.77 2p7mC1 ARG 65 HD2 -0.07 -0.02 -0.02 -0.04 3.22 3.07 2p7mC1 ARG 65 HD3 -0.03 0.00 -0.07 -0.04 3.22 3.08 2p7mC1 THR 66 H 0.06 0.34 0.30 -0.55 8.28 8.44 2p7mC1 THR 66 HA 0.06 0.15 0.63 -0.75 4.39 4.47 2p7mC1 THR 66 HB 0.05 -0.08 0.17 -0.04 4.32 4.42 2p7mC1 THR 66 HG23 0.01 0.08 -0.36 -0.04 1.22 0.92 2p7mC1 TYR 67 H 0.17 0.13 0.12 -0.55 8.29 8.16 2p7mC1 TYR 67 HA -0.01 0.19 0.56 -0.75 4.56 4.55 2p7mC1 TYR 67 HB2 -0.01 -0.01 0.06 -0.04 3.06 3.05 2p7mC1 TYR 67 HB3 0.03 -0.00 -0.01 -0.04 2.98 2.96 2p7mC1 TYR 67 HD2 -0.04 0.01 -0.05 -0.04 7.15 7.02 2p7mC1 TYR 67 HE2 -0.21 -0.00 -0.06 -0.04 6.85 6.54 2p7mC1 ASN 68 H 0.07 -0.03 -0.23 -0.55 8.53 7.80 2p7mC1 ASN 68 HA -0.02 0.03 0.46 -0.75 4.76 4.47 2p7mC1 ASN 68 HB2 0.00 0.00 0.09 -0.04 2.88 2.93 2p7mC1 ASN 68 HB3 -0.03 0.03 -0.00 -0.04 2.79 2.75 2p7mC1 ASN 68 HD21 0.01 0.02 0.01 -0.04 7.03 7.04 2p7mC1 ASN 68 HD22 0.02 -0.02 0.03 -0.04 7.74 7.73 2p7mC1 HIS 69 H -0.23 0.22 0.26 -0.55 8.41 8.11 2p7mC1 HIS 69 HA -0.19 0.06 0.47 -0.75 4.63 4.21 2p7mC1 HIS 69 HB2 -0.24 0.19 0.07 -0.04 3.26 3.23 2p7mC1 HIS 69 HB3 -0.23 0.12 -0.41 -0.04 3.20 2.63 2p7mC1 HIS 69 HD2 -0.13 0.07 -0.43 -0.04 6.97 6.43 2p7mC1 HIS 69 HE1 -0.71 -0.04 -0.08 -0.04 7.75 6.87 2p7mC1 ILE 70 H -0.10 0.31 0.23 -0.55 8.25 8.13 2p7mC1 ILE 70 HA -0.30 0.16 0.91 -0.75 4.18 4.20 2p7mC1 ILE 70 HB -0.07 -0.01 0.06 -0.04 1.89 1.83 2p7mC1 ILE 70 HG12 -0.14 -0.00 -0.05 -0.04 1.49 1.26 2p7mC1 ILE 70 HG13 -0.19 0.06 -0.14 -0.04 1.21 0.90 2p7mC1 ILE 70 HG23 -0.54 0.01 -0.10 -0.04 0.93 0.27 2p7mC1 ILE 70 HD13 -0.15 -0.05 -0.08 -0.04 0.88 0.56 2p7mC1 ALA 71 H -0.28 0.21 0.17 -0.55 8.40 7.95 2p7mC1 ALA 71 HA 0.09 0.33 1.11 -0.75 4.34 5.12 2p7mC1 ALA 71 HB3 -0.04 -0.01 -0.06 -0.04 1.41 1.26 2p7mC1 PHE 72 H 0.36 0.70 0.41 -0.55 8.34 9.26 2p7mC1 PHE 72 HA 0.05 0.14 0.89 -0.75 4.62 4.95 2p7mC1 PHE 72 HB2 0.14 -0.01 0.08 -0.04 3.15 3.32 2p7mC1 PHE 72 HB3 0.09 0.06 0.06 -0.04 3.06 3.23 2p7mC1 PHE 72 HD2 0.18 0.08 -0.02 -0.04 7.28 7.48 2p7mC1 PHE 72 HE2 0.17 0.01 -0.09 -0.04 7.38 7.43 2p7mC1 PHE 72 HZ -0.05 -0.03 -0.11 -0.04 7.32 7.09 2p7mC1 GLN 73 H 0.14 0.13 0.19 -0.55 8.47 8.38 2p7mC1 GLN 73 HA 0.05 0.33 0.85 -0.75 4.36 4.84 2p7mC1 GLN 73 HB2 0.05 -0.04 0.12 -0.04 2.15 2.24 2p7mC1 GLN 73 HB3 0.02 0.07 0.06 -0.04 2.02 2.12 2p7mC1 GLN 73 HG2 0.05 0.04 0.01 -0.04 2.40 2.46 2p7mC1 GLN 73 HG3 0.04 -0.03 0.08 -0.04 2.39 2.44 2p7mC1 GLN 73 HE21 0.02 -0.06 0.04 -0.04 6.97 6.93 2p7mC1 GLN 73 HE22 0.04 0.01 0.04 -0.04 7.69 7.74 2p7mC1 ILE 74 H -0.04 0.64 0.32 -0.55 8.25 8.61 2p7mC1 ILE 74 HA -0.04 0.16 0.68 -0.75 4.18 4.22 2p7mC1 ILE 74 HB -0.14 -0.09 0.03 -0.04 1.89 1.65 2p7mC1 ILE 74 HG12 -0.10 0.04 -0.45 -0.04 1.49 0.94 2p7mC1 ILE 74 HG13 -0.08 -0.04 -0.58 -0.04 1.21 0.46 2p7mC1 ILE 74 HG23 -0.45 0.02 -0.26 -0.04 0.93 0.20 2p7mC1 ILE 74 HD13 -0.16 -0.00 -0.26 -0.04 0.88 0.41 2p7mC1 GLN 75 H 0.02 0.14 0.12 -0.55 8.47 8.21 2p7mC1 GLN 75 HA -0.02 0.27 0.90 -0.75 4.36 4.75 2p7mC1 GLN 75 HB2 0.03 -0.05 0.08 -0.04 2.15 2.16 2p7mC1 GLN 75 HB3 0.01 -0.02 0.11 -0.04 2.02 2.07 2p7mC1 GLN 75 HG2 0.03 0.03 0.01 -0.04 2.40 2.44 2p7mC1 GLN 75 HG3 0.01 0.05 0.01 -0.04 2.39 2.42 2p7mC1 GLN 75 HE21 0.01 0.07 -0.22 -0.04 6.97 6.79 2p7mC1 GLN 75 HE22 0.02 0.03 -0.14 -0.04 7.69 7.55 2p7mC1 SER 76 H -0.02 0.28 0.24 -0.55 8.46 8.40 2p7mC1 SER 76 HA -0.02 0.06 0.41 -0.75 4.49 4.18 2p7mC1 SER 76 HB2 -0.01 -0.02 0.17 -0.04 3.95 4.05 2p7mC1 SER 76 HB3 -0.01 0.04 0.06 -0.04 3.93 3.98 2p7mC1 GLU 77 H 0.00 0.10 -0.19 -0.55 8.60 7.97 2p7mC1 GLU 77 HA 0.00 0.10 0.39 -0.75 4.29 4.03 2p7mC1 GLU 77 HB2 0.01 0.04 -0.05 -0.04 2.09 2.04 2p7mC1 GLU 77 HB3 0.00 0.05 0.11 -0.04 1.99 2.12 2p7mC1 GLU 77 HG2 0.00 0.07 0.03 -0.04 2.34 2.41 2p7mC1 GLU 77 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 2p7mC1 GLU 78 H 0.03 0.56 -0.53 -0.55 8.60 8.12 2p7mC1 GLU 78 HA 0.04 0.17 0.81 -0.75 4.29 4.55 2p7mC1 GLU 78 HB2 0.12 0.07 0.13 -0.04 2.09 2.37 2p7mC1 GLU 78 HB3 0.36 0.00 0.06 -0.04 1.99 2.37 2p7mC1 GLU 78 HG2 0.04 0.06 0.00 -0.04 2.34 2.40 2p7mC1 GLU 78 HG3 0.05 -0.07 -0.11 -0.04 2.34 2.17 2p7mC1 VAL 79 H 0.04 0.40 -0.07 -0.55 8.24 8.05 2p7mC1 VAL 79 HA 0.07 0.05 0.29 -0.75 4.13 3.78 2p7mC1 VAL 79 HB 0.02 0.03 0.13 -0.04 2.12 2.25 2p7mC1 VAL 79 HG13 0.02 0.00 -0.20 -0.04 0.97 0.75 2p7mC1 VAL 79 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 2p7mC1 ASP 80 H 0.02 0.19 -0.12 -0.55 8.40 7.94 2p7mC1 ASP 80 HA 0.00 0.06 0.34 -0.75 4.63 4.29 2p7mC1 ASP 80 HB2 -0.00 0.02 0.05 -0.04 2.71 2.74 2p7mC1 ASP 80 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.67 2p7mC1 GLU 81 H -0.01 0.14 -0.32 -0.55 8.60 7.86 2p7mC1 GLU 81 HA -0.08 0.05 0.43 -0.75 4.29 3.93 2p7mC1 GLU 81 HB2 -0.07 -0.01 0.12 -0.04 2.09 2.08 2p7mC1 GLU 81 HB3 -0.14 0.11 0.14 -0.04 1.99 2.06 2p7mC1 GLU 81 HG2 -0.12 -0.02 0.04 -0.04 2.34 2.20 2p7mC1 GLU 81 HG3 -0.15 0.00 0.01 -0.04 2.34 2.17 2p7mC1 TYR 82 H 0.05 0.60 0.01 -0.55 8.29 8.40 2p7mC1 TYR 82 HA -0.17 0.05 0.44 -0.75 4.56 4.13 2p7mC1 TYR 82 HB2 -0.11 0.08 0.12 -0.04 3.06 3.11 2p7mC1 TYR 82 HB3 -0.20 -0.03 -0.06 -0.04 2.98 2.65 2p7mC1 TYR 82 HD2 -0.20 0.03 -0.03 -0.04 7.15 6.91 2p7mC1 TYR 82 HE2 -0.16 0.13 0.05 -0.04 6.85 6.82 2p7mC1 THR 83 H 0.02 0.63 -0.19 -0.55 8.28 8.18 2p7mC1 THR 83 HA -0.06 -0.00 0.34 -0.75 4.39 3.91 2p7mC1 THR 83 HB -0.01 0.18 0.14 -0.04 4.32 4.59 2p7mC1 THR 83 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.10 2p7mC1 GLU 84 H -0.06 0.44 -0.20 -0.55 8.60 8.23 2p7mC1 GLU 84 HA -0.04 0.03 0.48 -0.75 4.29 4.00 2p7mC1 GLU 84 HB2 -0.04 0.07 0.15 -0.04 2.09 2.22 2p7mC1 GLU 84 HB3 -0.07 0.08 0.10 -0.04 1.99 2.05 2p7mC1 GLU 84 HG2 -0.03 -0.02 0.05 -0.04 2.34 2.30 2p7mC1 GLU 84 HG3 -0.04 -0.03 0.01 -0.04 2.34 2.25 2p7mC1 ARG 85 H -0.13 0.52 -0.09 -0.55 8.46 8.22 2p7mC1 ARG 85 HA -0.11 0.01 0.42 -0.75 4.34 3.91 2p7mC1 ARG 85 HB2 -0.22 0.02 0.13 -0.04 1.90 1.78 2p7mC1 ARG 85 HB3 -0.22 0.09 0.19 -0.04 1.80 1.83 2p7mC1 ARG 85 HG2 -0.21 0.01 -0.14 -0.04 1.67 1.29 2p7mC1 ARG 85 HG3 -0.15 -0.06 0.04 -0.04 1.67 1.46 2p7mC1 ARG 85 HD2 -0.18 -0.02 0.03 -0.04 3.22 3.01 2p7mC1 ARG 85 HD3 -0.28 -0.07 0.01 -0.04 3.22 2.84 2p7mC1 ILE 86 H -0.17 0.65 -0.10 -0.55 8.25 8.08 2p7mC1 ILE 86 HA -0.22 0.01 0.39 -0.75 4.18 3.61 2p7mC1 ILE 86 HB -0.25 0.09 0.08 -0.04 1.89 1.77 2p7mC1 ILE 86 HG12 -0.75 -0.06 -0.05 -0.04 1.49 0.58 2p7mC1 ILE 86 HG13 -0.38 0.14 0.03 -0.04 1.21 0.97 2p7mC1 ILE 86 HG23 -0.29 -0.01 -0.23 -0.04 0.93 0.37 2p7mC1 ILE 86 HD13 -1.15 -0.03 -0.17 -0.04 0.88 -0.51 2p7mC1 LYS 87 H -0.08 0.53 -0.12 -0.55 8.42 8.20 2p7mC1 LYS 87 HA 0.00 0.05 0.36 -0.75 4.32 3.97 2p7mC1 LYS 87 HB2 -0.02 0.11 0.17 -0.04 1.87 2.09 2p7mC1 LYS 87 HB3 -0.02 0.05 0.12 -0.04 1.79 1.90 2p7mC1 LYS 87 HG2 0.01 -0.05 0.00 -0.04 1.46 1.38 2p7mC1 LYS 87 HG3 0.01 -0.01 -0.07 -0.04 1.46 1.35 2p7mC1 LYS 87 HD2 0.03 0.04 0.08 -0.04 1.69 1.79 2p7mC1 LYS 87 HD3 0.02 -0.00 0.03 -0.04 1.68 1.69 2p7mC1 LYS 87 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 2p7mC1 LYS 87 HE3 0.03 -0.01 0.02 -0.04 2.99 2.98 2p7mC1 ALA 88 H -0.04 0.52 -0.36 -0.55 8.40 7.97 2p7mC1 ALA 88 HA -0.01 -0.02 0.38 -0.75 4.34 3.94 2p7mC1 ALA 88 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 2p7mC1 LEU 89 H -0.02 0.39 -0.29 -0.55 8.37 7.90 2p7mC1 LEU 89 HA 0.05 0.02 0.47 -0.75 4.35 4.13 2p7mC1 LEU 89 HB2 0.03 0.12 0.12 -0.04 1.64 1.86 2p7mC1 LEU 89 HB3 0.13 -0.12 0.09 -0.04 1.64 1.70 2p7mC1 LEU 89 HG -0.06 0.32 0.08 -0.04 1.64 1.94 2p7mC1 LEU 89 HD13 -0.07 -0.05 -0.04 -0.04 0.93 0.73 2p7mC1 LEU 89 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 2p7mC1 GLY 90 H 0.04 0.45 -0.48 -0.55 8.43 7.89 2p7mC1 GLY 90 HA2 0.06 0.07 0.30 -0.51 4.01 3.93 2p7mC1 GLY 90 HA3 0.09 0.01 0.43 -0.51 4.01 4.03 2p7mC1 VAL 91 H 0.09 0.14 -0.24 -0.55 8.24 7.69 2p7mC1 VAL 91 HA 0.12 0.06 0.53 -0.75 4.13 4.09 2p7mC1 VAL 91 HB 0.10 0.14 0.12 -0.04 2.12 2.44 2p7mC1 VAL 91 HG13 0.13 -0.03 -0.09 -0.04 0.97 0.94 2p7mC1 VAL 91 HG23 0.21 0.02 -0.20 -0.04 0.95 0.94 2p7mC1 GLU 92 H 0.14 0.10 0.13 -0.55 8.60 8.42 2p7mC1 GLU 92 HA 0.14 0.09 0.46 -0.75 4.29 4.23 2p7mC1 GLU 92 HB2 0.10 0.03 0.10 -0.04 2.09 2.28 2p7mC1 GLU 92 HB3 0.26 -0.07 0.16 -0.04 1.99 2.30 2p7mC1 GLU 92 HG2 0.42 -0.04 -0.36 -0.04 2.34 2.31 2p7mC1 GLU 92 HG3 0.16 0.05 -0.09 -0.04 2.34 2.42 2p7mC1 MET 93 H 0.15 0.25 0.20 -0.55 8.47 8.52 2p7mC1 MET 93 HA 0.25 0.14 1.04 -0.75 4.52 5.20 2p7mC1 MET 93 HB2 0.12 -0.01 -0.19 -0.04 2.15 2.04 2p7mC1 MET 93 HB3 0.09 -0.01 0.07 -0.04 2.03 2.14 2p7mC1 MET 93 HG2 0.09 0.03 -0.20 -0.04 2.63 2.51 2p7mC1 MET 93 HG3 0.16 0.15 0.04 -0.04 2.56 2.87 2p7mC1 MET 93 HE3 -0.00 0.05 -0.03 -0.04 2.10 2.07 2p7mC1 LYS 94 H 0.19 0.43 0.20 -0.55 8.42 8.69 2p7mC1 LYS 94 HA 0.11 0.08 0.56 -0.75 4.32 4.32 2p7mC1 LYS 94 HB2 0.15 -0.05 0.05 -0.04 1.87 1.98 2p7mC1 LYS 94 HB3 0.07 0.08 0.03 -0.04 1.79 1.93 2p7mC1 LYS 94 HG2 0.14 -0.00 -0.06 -0.04 1.46 1.50 2p7mC1 LYS 94 HG3 0.15 -0.03 -0.10 -0.04 1.46 1.44 2p7mC1 LYS 94 HD2 -0.05 -0.04 -0.08 -0.04 1.69 1.48 2p7mC1 LYS 94 HD3 -0.03 0.03 -0.06 -0.04 1.68 1.58 2p7mC1 LYS 94 HE2 0.15 -0.00 -0.09 -0.04 2.99 3.01 2p7mC1 LYS 94 HE3 0.08 -0.02 -0.14 -0.04 2.99 2.87 2p7mC1 PRO 95 HA 0.07 0.00 0.49 -0.51 4.44 4.49 2p7mC1 PRO 95 HB2 0.04 0.10 0.02 -0.04 2.28 2.40 2p7mC1 PRO 95 HB3 0.05 0.00 0.12 -0.04 2.02 2.15 2p7mC1 PRO 95 HG2 0.04 0.03 0.07 -0.04 2.03 2.13 2p7mC1 PRO 95 HG3 0.04 0.01 0.08 -0.04 2.03 2.11 2p7mC1 PRO 95 HD2 0.06 0.03 0.22 -0.04 3.68 3.95 2p7mC1 PRO 95 HD3 0.06 0.15 0.21 -0.04 3.65 4.04 2p7mC1 GLU 96 H 0.07 0.04 0.18 -0.55 8.60 8.34 2p7mC1 GLU 96 HA 0.12 0.05 0.45 -0.75 4.29 4.15 2p7mC1 GLU 96 HB2 0.07 -0.01 0.17 -0.04 2.09 2.27 2p7mC1 GLU 96 HB3 0.05 -0.06 0.12 -0.04 1.99 2.06 2p7mC1 GLU 96 HG2 0.06 0.16 -0.18 -0.04 2.34 2.33 2p7mC1 GLU 96 HG3 0.09 -0.04 0.14 -0.04 2.34 2.49 2p7mC1 ARG 97 H 0.11 0.05 0.18 -0.55 8.46 8.25 2p7mC1 ARG 97 HA 0.04 0.16 0.68 -0.75 4.34 4.48 2p7mC1 ARG 97 HB2 0.09 -0.06 0.03 -0.04 1.90 1.92 2p7mC1 ARG 97 HB3 0.04 0.08 0.10 -0.04 1.80 1.98 2p7mC1 ARG 97 HG2 0.06 0.01 -0.00 -0.04 1.67 1.70 2p7mC1 ARG 97 HG3 0.01 -0.04 -0.01 -0.04 1.67 1.59 2p7mC1 ARG 97 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.09 2p7mC1 ARG 97 HD3 0.01 -0.02 0.02 -0.04 3.22 3.18 2p7mC1 PRO 98 HA 0.03 0.01 0.54 -0.51 4.44 4.51 2p7mC1 PRO 98 HB2 0.02 0.06 0.03 -0.04 2.28 2.36 2p7mC1 PRO 98 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 2p7mC1 PRO 98 HG2 0.02 0.08 0.08 -0.04 2.03 2.16 2p7mC1 PRO 98 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 2p7mC1 PRO 98 HD2 0.02 0.07 0.21 -0.04 3.68 3.94 2p7mC1 PRO 98 HD3 0.02 0.14 0.16 -0.04 3.65 3.93 2p7mC1 ARG 99 H 0.03 0.03 0.12 -0.55 8.46 8.09 2p7mC1 ARG 99 HA 0.05 0.05 0.25 -0.75 4.34 3.93 2p7mC1 ARG 99 HB2 0.03 -0.02 0.10 -0.04 1.90 1.97 2p7mC1 ARG 99 HB3 0.02 -0.02 0.01 -0.04 1.80 1.77 2p7mC1 ARG 99 HG2 0.03 -0.01 -0.26 -0.04 1.67 1.40 2p7mC1 ARG 99 HG3 0.03 0.04 -0.00 -0.04 1.67 1.70 2p7mC1 ARG 99 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 2p7mC1 ARG 99 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.11 2p7mC1 VAL 100 H 0.05 0.26 0.07 -0.55 8.24 8.07 2p7mC1 VAL 100 HA 0.03 0.11 0.76 -0.75 4.13 4.27 2p7mC1 VAL 100 HB 0.06 -0.06 0.03 -0.04 2.12 2.11 2p7mC1 VAL 100 HG13 0.03 0.03 -0.04 -0.04 0.97 0.95 2p7mC1 VAL 100 HG23 0.04 0.04 -0.21 -0.04 0.95 0.78 2p7mC1 GLN 101 H 0.02 0.13 0.10 -0.55 8.47 8.18 2p7mC1 GLN 101 HA 0.02 -0.01 0.38 -0.75 4.36 4.01 2p7mC1 GLY 102 H 0.03 0.09 0.13 -0.55 8.43 8.13 2p7mC1 GLY 102 HA2 0.03 0.03 0.33 -0.51 4.01 3.90 2p7mC1 GLY 102 HA3 0.03 0.20 0.58 -0.51 4.01 4.31 2p7mC1 GLU 103 H 0.05 0.41 -0.75 -0.55 8.60 7.76 2p7mC1 GLU 103 HA 0.12 -0.01 0.62 -0.75 4.29 4.26 2p7mC1 GLU 103 HB2 0.08 0.07 0.02 -0.04 2.09 2.22 2p7mC1 GLU 103 HB3 0.13 -0.02 0.02 -0.04 1.99 2.08 2p7mC1 GLU 103 HG2 0.06 -0.05 -0.06 -0.04 2.34 2.25 2p7mC1 GLU 103 HG3 0.05 0.09 -0.09 -0.04 2.34 2.36 2p7mC1 GLY 104 H 0.27 0.03 0.10 -0.55 8.43 8.28 2p7mC1 GLY 104 HA2 0.03 0.21 0.74 -0.51 4.01 4.47 2p7mC1 GLY 104 HA3 -0.04 -0.06 0.27 -0.51 4.01 3.66 2p7mC1 ARG 105 H -0.03 0.07 0.10 -0.55 8.46 8.05 2p7mC1 ARG 105 HA 0.07 0.18 0.53 -0.75 4.34 4.37 2p7mC1 ARG 105 HB2 -0.01 -0.08 0.09 -0.04 1.90 1.86 2p7mC1 ARG 105 HB3 0.02 0.08 0.02 -0.04 1.80 1.89 2p7mC1 ARG 105 HG2 0.03 0.08 0.01 -0.04 1.67 1.75 2p7mC1 ARG 105 HG3 0.01 -0.06 0.06 -0.04 1.67 1.64 2p7mC1 ARG 105 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 2p7mC1 ARG 105 HD3 0.00 -0.03 0.05 -0.04 3.22 3.21 2p7mC1 SER 106 H 0.09 0.28 0.22 -0.55 8.46 8.50 2p7mC1 SER 106 HA 0.02 0.32 0.98 -0.75 4.49 5.05 2p7mC1 SER 106 HB2 0.13 0.01 -0.03 -0.04 3.95 4.02 2p7mC1 SER 106 HB3 -0.42 0.03 -0.14 -0.04 3.93 3.37 2p7mC1 ILE 107 H -0.10 0.55 0.31 -0.55 8.25 8.46 2p7mC1 ILE 107 HA 0.06 0.18 0.91 -0.75 4.18 4.58 2p7mC1 ILE 107 HB 0.06 -0.07 0.12 -0.04 1.89 1.96 2p7mC1 ILE 107 HG12 0.02 0.05 -0.14 -0.04 1.49 1.38 2p7mC1 ILE 107 HG13 -0.01 -0.04 -0.18 -0.04 1.21 0.94 2p7mC1 ILE 107 HG23 0.05 0.03 -0.12 -0.04 0.93 0.85 2p7mC1 ILE 107 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 2p7mC1 TYR 108 H 0.26 0.28 0.14 -0.55 8.29 8.41 2p7mC1 TYR 108 HA 0.01 0.36 1.13 -0.75 4.56 5.31 2p7mC1 TYR 108 HB2 0.02 -0.02 0.08 -0.04 3.06 3.10 2p7mC1 TYR 108 HB3 -0.13 0.03 -0.02 -0.04 2.98 2.82 2p7mC1 TYR 108 HD2 -0.13 0.05 -0.16 -0.04 7.15 6.87 2p7mC1 TYR 108 HE2 -0.10 0.01 -0.15 -0.04 6.85 6.57 2p7mC1 PHE 109 H -0.26 0.62 0.38 -0.55 8.34 8.53 2p7mC1 PHE 109 HA 0.03 0.12 0.79 -0.75 4.62 4.80 2p7mC1 PHE 109 HB2 0.14 0.13 0.05 -0.04 3.15 3.42 2p7mC1 PHE 109 HB3 0.07 0.01 -0.17 -0.04 3.06 2.92 2p7mC1 PHE 109 HD2 0.16 -0.00 -0.42 -0.04 7.28 6.98 2p7mC1 PHE 109 HE2 -0.13 -0.04 -0.24 -0.04 7.38 6.93 2p7mC1 PHE 109 HZ -0.42 -0.01 -0.22 -0.04 7.32 6.62 2p7mC1 TYR 110 H 0.41 0.64 0.31 -0.55 8.29 9.09 2p7mC1 TYR 110 HA 0.15 0.35 1.21 -0.75 4.56 5.52 2p7mC1 TYR 110 HB2 0.06 -0.03 0.10 -0.04 3.06 3.14 2p7mC1 TYR 110 HB3 0.01 -0.09 0.05 -0.04 2.98 2.91 2p7mC1 TYR 110 HD2 0.04 -0.01 -0.40 -0.04 7.15 6.74 2p7mC1 TYR 110 HE2 0.01 0.03 -0.16 -0.04 6.85 6.70 2p7mC1 ASP 111 H 0.21 0.26 0.20 -0.55 8.40 8.53 2p7mC1 ASP 111 HA -1.44 0.21 0.65 -0.75 4.63 3.30 2p7mC1 ASP 111 HB2 -0.89 -0.05 0.16 -0.04 2.71 1.89 2p7mC1 ASP 111 HB3 -0.12 0.13 0.06 -0.04 2.70 2.72 2p7mC1 PHE 112 H -0.40 0.13 0.11 -0.55 8.34 7.63 2p7mC1 PHE 112 HA -0.02 0.26 0.59 -0.75 4.62 4.69 2p7mC1 PHE 112 HB2 -0.02 -0.09 0.07 -0.04 3.15 3.07 2p7mC1 PHE 112 HB3 -0.01 0.06 0.19 -0.04 3.06 3.25 2p7mC1 PHE 112 HD2 -0.03 -0.02 -0.06 -0.04 7.28 7.13 2p7mC1 PHE 112 HE2 0.09 0.14 -0.08 -0.04 7.38 7.49 2p7mC1 PHE 112 HZ 0.14 0.09 -0.02 -0.04 7.32 7.49 2p7mC1 ASP 113 H 0.06 -0.01 -0.42 -0.55 8.40 7.48 2p7mC1 ASP 113 HA 0.01 0.27 0.87 -0.75 4.63 5.02 2p7mC1 ASP 113 HB2 0.20 -0.01 0.10 -0.04 2.71 2.96 2p7mC1 ASP 113 HB3 0.01 0.15 0.25 -0.04 2.70 3.06 2p7mC1 ASN 114 H -0.04 0.21 -0.11 -0.55 8.53 8.05 2p7mC1 ASN 114 HA -0.10 0.04 0.24 -0.75 4.76 4.18 2p7mC1 ASN 114 HB2 -0.14 0.00 -0.42 -0.04 2.88 2.28 2p7mC1 ASN 114 HB3 -0.13 0.06 0.10 -0.04 2.79 2.77 2p7mC1 ASN 114 HD21 -0.09 -0.11 0.06 -0.04 7.03 6.85 2p7mC1 ASN 114 HD22 -0.08 0.69 0.20 -0.04 7.74 8.51 2p7mC1 HIS 115 H 0.06 -0.15 -0.34 -0.55 8.41 7.43 2p7mC1 HIS 115 HA -0.08 0.24 0.81 -0.75 4.63 4.85 2p7mC1 HIS 115 HB2 0.04 -0.21 0.07 -0.04 3.26 3.13 2p7mC1 HIS 115 HB3 -0.46 0.10 -0.06 -0.04 3.20 2.74 2p7mC1 HIS 115 HD2 -0.08 0.06 0.01 -0.04 6.97 6.91 2p7mC1 HIS 115 HE1 0.05 0.40 0.04 -0.04 7.75 8.20 2p7mC1 LEU 116 H -0.07 0.27 0.18 -0.55 8.37 8.20 2p7mC1 LEU 116 HA -0.46 0.16 0.69 -0.75 4.35 3.98 2p7mC1 LEU 116 HB2 -0.18 -0.01 0.03 -0.04 1.64 1.43 2p7mC1 LEU 116 HB3 -0.15 0.10 0.13 -0.04 1.64 1.68 2p7mC1 LEU 116 HG -0.39 -0.03 -0.39 -0.04 1.64 0.79 2p7mC1 LEU 116 HD13 -0.47 0.01 -0.06 -0.04 0.93 0.37 2p7mC1 LEU 116 HD23 -0.33 0.01 -0.12 -0.04 0.89 0.40 2p7mC1 PHE 117 H -0.34 0.83 0.45 -0.55 8.34 8.72 2p7mC1 PHE 117 HA -0.04 0.20 1.03 -0.75 4.62 5.06 2p7mC1 PHE 117 HB2 -1.13 0.01 -0.02 -0.04 3.15 1.97 2p7mC1 PHE 117 HB3 -0.08 0.01 -0.06 -0.04 3.06 2.89 2p7mC1 PHE 117 HD2 0.18 0.07 -0.10 -0.04 7.28 7.39 2p7mC1 PHE 117 HE2 0.05 -0.09 -0.09 -0.04 7.38 7.20 2p7mC1 PHE 117 HZ -0.03 -0.06 -0.12 -0.04 7.32 7.08 2p7mC1 GLU 118 H 0.22 0.53 0.35 -0.55 8.60 9.16 2p7mC1 GLU 118 HA -0.18 0.43 1.16 -0.75 4.29 4.94 2p7mC1 GLU 118 HB2 -0.09 0.01 -0.18 -0.04 2.09 1.79 2p7mC1 GLU 118 HB3 0.09 -0.09 0.01 -0.04 1.99 1.96 2p7mC1 GLU 118 HG2 -0.31 -0.01 -0.25 -0.04 2.34 1.74 2p7mC1 GLU 118 HG3 -1.43 0.02 -0.16 -0.04 2.34 0.73 2p7mC1 LEU 119 H 0.00 0.60 0.30 -0.55 8.37 8.73 2p7mC1 LEU 119 HA 0.12 0.22 0.89 -0.75 4.35 4.83 2p7mC1 LEU 119 HB2 0.00 -0.07 0.18 -0.04 1.64 1.71 2p7mC1 LEU 119 HB3 -0.16 -0.01 -0.04 -0.04 1.64 1.39 2p7mC1 LEU 119 HG 0.37 0.01 -0.19 -0.04 1.64 1.79 2p7mC1 LEU 119 HD13 -0.56 0.00 -0.10 -0.04 0.93 0.23 2p7mC1 LEU 119 HD23 0.03 0.04 -0.12 -0.04 0.89 0.79 2p7mC1 HIS 120 H 0.12 0.79 0.23 -0.55 8.41 9.01 2p7mC1 HIS 120 HA -0.05 0.22 1.05 -0.75 4.63 5.10 2p7mC1 HIS 120 HB2 -0.03 -0.01 -0.12 -0.04 3.26 3.06 2p7mC1 HIS 120 HB3 -0.01 0.06 -0.03 -0.04 3.20 3.17 2p7mC1 HIS 120 HD2 -0.00 0.11 -0.22 -0.04 6.97 6.82 2p7mC1 HIS 120 HE1 0.03 -0.08 -0.05 -0.04 7.75 7.60 2p7mC1 ALA 121 H -0.33 0.64 0.25 -0.55 8.40 8.42 2p7mC1 ALA 121 HA -0.16 0.43 0.94 -0.75 4.34 4.80 2p7mC1 ALA 121 HB3 -0.10 -0.07 -0.04 -0.04 1.41 1.16 2p7mC1 GLY 122 H -1.79 0.05 -0.10 -0.55 8.43 6.04 2p7mC1 GLY 122 HA2 -0.16 0.17 0.78 -0.51 4.01 4.29 2p7mC1 GLY 122 HA3 -0.23 -0.04 0.35 -0.51 4.01 3.58 2p7mC1 THR 123 H 0.04 0.23 0.20 -0.55 8.28 8.20 2p7mC1 THR 123 HA 0.06 0.29 0.95 -0.75 4.39 4.94 2p7mC1 THR 123 HB 0.02 -0.06 0.14 -0.04 4.32 4.38 2p7mC1 THR 123 HG23 -0.01 0.05 -0.16 -0.04 1.22 1.06 2p7mC1 LEU 124 H 0.04 0.23 0.16 -0.55 8.37 8.26 2p7mC1 LEU 124 HA 0.03 0.14 0.43 -0.75 4.35 4.20 2p7mC1 LEU 124 HB2 0.01 0.07 0.12 -0.04 1.64 1.80 2p7mC1 LEU 124 HB3 0.01 -0.04 0.15 -0.04 1.64 1.73 2p7mC1 LEU 124 HG 0.01 0.00 -0.24 -0.04 1.64 1.37 2p7mC1 LEU 124 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 2p7mC1 LEU 124 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 2p7mC1 GLU 125 H 0.02 0.07 -0.07 -0.55 8.60 8.07 2p7mC1 GLU 125 HA 0.01 0.12 0.35 -0.75 4.29 4.02 2p7mC1 GLU 125 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 2p7mC1 GLU 125 HB3 0.01 -0.04 0.05 -0.04 1.99 1.98 2p7mC1 GLU 125 HG2 0.01 0.02 -0.11 -0.04 2.34 2.22 2p7mC1 GLU 125 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 2p7mC1 GLU 126 H 0.02 0.00 -0.22 -0.55 8.60 7.86 2p7mC1 GLU 126 HA 0.02 0.04 0.40 -0.75 4.29 3.99 2p7mC1 GLU 126 HB2 0.02 -0.08 0.11 -0.04 2.09 2.10 2p7mC1 GLU 126 HB3 0.03 0.01 0.15 -0.04 1.99 2.15 2p7mC1 GLU 126 HG2 0.02 -0.06 -0.02 -0.04 2.34 2.23 2p7mC1 GLU 126 HG3 0.03 0.25 -0.08 -0.04 2.34 2.50 2p7mC1 ARG 127 H 0.04 0.27 -0.26 -0.55 8.46 7.96 2p7mC1 ARG 127 HA 0.04 0.06 0.35 -0.75 4.34 4.03 2p7mC1 ARG 127 HB2 0.06 -0.03 0.08 -0.04 1.90 1.97 2p7mC1 ARG 127 HB3 0.03 0.05 0.18 -0.04 1.80 2.02 2p7mC1 ARG 127 HG2 0.02 -0.07 -0.06 -0.04 1.67 1.53 2p7mC1 ARG 127 HG3 0.02 0.04 -0.22 -0.04 1.67 1.46 2p7mC1 ARG 127 HD2 0.04 0.04 -0.07 -0.04 3.22 3.18 2p7mC1 ARG 127 HD3 0.05 -0.07 -0.11 -0.04 3.22 3.04 2p7mC1 LEU 128 H 0.02 0.51 -0.07 -0.55 8.37 8.28 2p7mC1 LEU 128 HA 0.01 0.05 0.47 -0.75 4.35 4.13 2p7mC1 LEU 128 HB2 0.01 0.02 0.10 -0.04 1.64 1.73 2p7mC1 LEU 128 HB3 0.01 -0.03 0.01 -0.04 1.64 1.58 2p7mC1 LEU 128 HG 0.01 0.12 0.06 -0.04 1.64 1.79 2p7mC1 LEU 128 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 2p7mC1 LEU 128 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 2p7mC1 LYS 129 H 0.01 0.52 -0.16 -0.55 8.42 8.25 2p7mC1 LYS 129 HA 0.01 -0.01 0.18 -0.75 4.32 3.74 2p7mC1 LYS 129 HB2 0.01 0.03 0.07 -0.04 1.87 1.94 2p7mC1 LYS 129 HB3 0.01 0.13 0.10 -0.04 1.79 2.00 2p7mC1 LYS 129 HG2 0.01 0.00 0.04 -0.04 1.46 1.48 2p7mC1 LYS 129 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 2p7mC1 LYS 129 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2p7mC1 LYS 129 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 2p7mC1 LYS 129 HE2 0.01 0.08 0.07 -0.04 2.99 3.11 2p7mC1 LYS 129 HE3 0.01 0.01 0.03 -0.04 2.99 3.00