============================================================================= 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. TYR 4 0.840 -3.942 -6.247 -8.720 -99.200 -91.000 HIS 32 0.900 5.963 1.789 -16.577 -99.200 -91.000 PHE 39 1.000 -3.238 9.604 -4.249 -99.200 -91.000 TYR 40 0.840 -8.590 5.627 1.017 -99.200 -91.000 TYR 53 0.840 -6.402 14.633 7.103 -99.200 -91.000 HIS 72 0.900 14.973 -1.549 -6.038 -99.200 -91.000 TRP 89 1.040 10.556 9.578 18.068 -99.200 -91.000 TRP6 89 1.020 11.356 8.641 20.080 -99.200 -91.000 PHE 101 1.000 4.489 -11.657 -8.088 -99.200 -91.000 HIS 115 0.900 -1.239 -7.702 3.064 -99.200 -91.000 TYR 116 0.840 -0.774 -12.086 9.385 -99.200 -91.000 PHE 123 1.000 -5.303 1.154 6.726 -99.200 -91.000 TRP 126 1.040 -12.544 3.055 -0.724 -99.200 -91.000 TRP6 126 1.020 -14.023 2.682 -2.524 -99.200 -91.000 PHE 129 1.000 -14.284 -3.188 -4.688 -99.200 -91.000 PHE 137 1.000 -6.487 -17.546 -7.677 -99.200 -91.000 HIS 148 0.900 -18.862 -3.383 3.037 -99.200 -91.000 PHE 152 1.000 -12.121 2.548 9.050 -99.200 -91.000 TRP 158 1.040 -7.949 16.484 0.681 -99.200 -91.000 TRP6 158 1.020 -8.023 16.654 3.035 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f65A12 THR 1 HA -0.12 -0.09 0.20 -0.75 4.39 3.62 2f65A12 THR 1 HB -0.20 0.04 0.02 -0.04 4.32 4.14 2f65A12 THR 1 HG23 -0.72 -0.04 -0.29 -0.04 1.22 0.13 2f65A12 VAL 2 H -0.07 0.14 0.07 -0.55 8.24 7.82 2f65A12 VAL 2 HA -0.07 0.04 0.43 -0.75 4.13 3.77 2f65A12 VAL 2 HB -0.03 -0.03 0.14 -0.04 2.12 2.16 2f65A12 VAL 2 HG13 -0.27 0.03 -0.26 -0.04 0.97 0.42 2f65A12 VAL 2 HG23 -0.07 0.02 0.01 -0.04 0.95 0.88 2f65A12 ALA 3 H 0.01 0.45 0.55 -0.55 8.40 8.87 2f65A12 ALA 3 HA 0.25 -0.17 0.90 -0.75 4.34 4.57 2f65A12 ALA 3 HB3 0.35 0.03 0.15 -0.04 1.41 1.88 2f65A12 TYR 4 H 0.44 0.50 0.27 -0.55 8.29 8.96 2f65A12 TYR 4 HA 0.02 0.12 0.93 -0.75 4.56 4.87 2f65A12 TYR 4 HB2 0.04 -0.08 0.16 -0.04 3.06 3.14 2f65A12 TYR 4 HB3 0.01 0.04 0.01 -0.04 2.98 2.99 2f65A12 TYR 4 HD2 0.02 -0.05 -0.08 -0.04 7.15 7.00 2f65A12 TYR 4 HE2 -0.02 0.06 -0.10 -0.04 6.85 6.75 2f65A12 ILE 5 H 0.02 0.59 0.48 -0.55 8.25 8.80 2f65A12 ILE 5 HA 0.03 0.04 0.93 -0.75 4.18 4.43 2f65A12 ILE 5 HB 0.00 0.03 -0.07 -0.04 1.89 1.81 2f65A12 ILE 5 HG12 0.04 -0.01 -0.25 -0.04 1.49 1.22 2f65A12 ILE 5 HG13 -0.01 0.19 0.15 -0.04 1.21 1.51 2f65A12 ILE 5 HG23 0.02 -0.03 -0.22 -0.04 0.93 0.67 2f65A12 ILE 5 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 2f65A12 ALA 6 H -0.02 0.55 0.30 -0.55 8.40 8.67 2f65A12 ALA 6 HA -0.01 0.03 0.81 -0.75 4.34 4.42 2f65A12 ALA 6 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 2f65A12 ILE 7 H -0.04 0.41 0.44 -0.55 8.25 8.51 2f65A12 ILE 7 HA -0.02 0.50 1.14 -0.75 4.18 5.04 2f65A12 ILE 7 HB -0.05 -0.02 -0.15 -0.04 1.89 1.63 2f65A12 ILE 7 HG12 -0.09 -0.02 -0.22 -0.04 1.49 1.12 2f65A12 ILE 7 HG13 -0.04 0.03 0.07 -0.04 1.21 1.23 2f65A12 ILE 7 HG23 -0.16 -0.02 -0.16 -0.04 0.93 0.56 2f65A12 ILE 7 HD13 -0.04 -0.03 -0.05 -0.04 0.88 0.73 2f65A12 GLY 8 H -0.03 0.30 0.34 -0.55 8.43 8.50 2f65A12 GLY 8 HA2 -0.10 0.11 1.09 -0.51 4.01 4.60 2f65A12 GLY 8 HA3 -0.06 0.04 0.33 -0.51 4.01 3.81 2f65A12 SER 9 H -0.10 0.53 0.33 -0.55 8.46 8.67 2f65A12 SER 9 HA -0.07 0.04 0.45 -0.75 4.49 4.15 2f65A12 SER 9 HB2 -0.05 -0.03 0.16 -0.04 3.95 4.00 2f65A12 SER 9 HB3 -0.05 0.02 -0.03 -0.04 3.93 3.83 2f65A12 ASN 10 H -0.06 0.21 -0.04 -0.55 8.53 8.08 2f65A12 ASN 10 HA -0.10 0.05 0.62 -0.75 4.76 4.57 2f65A12 ASN 10 HB2 -0.08 0.11 0.01 -0.04 2.88 2.88 2f65A12 ASN 10 HB3 -0.11 -0.03 0.13 -0.04 2.79 2.74 2f65A12 ASN 10 HD21 -0.09 -0.06 -0.25 -0.04 7.03 6.59 2f65A12 ASN 10 HD22 -0.14 0.14 -0.30 -0.04 7.74 7.39 2f65A12 LEU 11 H -0.07 0.08 0.08 -0.55 8.37 7.92 2f65A12 LEU 11 HA -0.05 0.04 0.35 -0.75 4.35 3.93 2f65A12 LEU 11 HB2 -0.04 0.16 -0.32 -0.04 1.64 1.39 2f65A12 LEU 11 HB3 -0.03 -0.22 0.13 -0.04 1.64 1.49 2f65A12 LEU 11 HG -0.03 0.21 -0.05 -0.04 1.64 1.73 2f65A12 LEU 11 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2f65A12 LEU 11 HD23 -0.01 0.02 0.02 -0.04 0.89 0.87 2f65A12 ALA 12 H -0.04 0.11 0.15 -0.55 8.40 8.07 2f65A12 ALA 12 HA -0.06 0.13 0.56 -0.75 4.34 4.21 2f65A12 ALA 12 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 2f65A12 SER 13 H -0.03 0.04 -0.04 -0.55 8.46 7.88 2f65A12 SER 13 HA -0.04 0.23 0.92 -0.75 4.49 4.85 2f65A12 SER 13 HB2 -0.02 -0.08 0.10 -0.04 3.95 3.91 2f65A12 SER 13 HB3 -0.02 0.04 0.02 -0.04 3.93 3.93 2f65A12 PRO 14 HA -0.05 0.12 0.41 -0.51 4.44 4.42 2f65A12 PRO 14 HB2 -0.05 -0.05 -0.09 -0.04 2.28 2.05 2f65A12 PRO 14 HB3 -0.08 0.26 0.03 -0.04 2.02 2.19 2f65A12 PRO 14 HG2 -0.09 -0.10 0.06 -0.04 2.03 1.85 2f65A12 PRO 14 HG3 -0.12 0.11 0.00 -0.04 2.03 1.98 2f65A12 PRO 14 HD2 -0.07 0.07 0.20 -0.04 3.68 3.85 2f65A12 PRO 14 HD3 -0.08 0.37 -0.42 -0.04 3.65 3.47 2f65A12 LEU 15 H -0.04 0.20 -0.14 -0.55 8.37 7.84 2f65A12 LEU 15 HA 0.00 0.08 0.29 -0.75 4.35 3.97 2f65A12 LEU 15 HB2 -0.04 0.06 0.07 -0.04 1.64 1.69 2f65A12 LEU 15 HB3 -0.02 -0.06 0.05 -0.04 1.64 1.57 2f65A12 LEU 15 HG -0.01 0.01 -0.34 -0.04 1.64 1.27 2f65A12 LEU 15 HD13 -0.03 0.01 -0.05 -0.04 0.93 0.81 2f65A12 LEU 15 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 2f65A12 GLU 16 H -0.02 0.13 -0.22 -0.55 8.60 7.95 2f65A12 GLU 16 HA -0.01 0.04 0.27 -0.75 4.29 3.84 2f65A12 GLU 16 HB2 -0.01 0.12 -0.00 -0.04 2.09 2.15 2f65A12 GLU 16 HB3 -0.01 0.07 0.01 -0.04 1.99 2.02 2f65A12 GLU 16 HG2 -0.01 -0.10 0.03 -0.04 2.34 2.22 2f65A12 GLU 16 HG3 -0.01 0.04 0.01 -0.04 2.34 2.35 2f65A12 GLN 17 H -0.01 0.21 -0.63 -0.55 8.47 7.49 2f65A12 GLN 17 HA -0.01 0.08 0.53 -0.75 4.36 4.21 2f65A12 GLN 17 HB2 -0.03 0.10 0.22 -0.04 2.15 2.41 2f65A12 GLN 17 HB3 -0.02 -0.11 -0.07 -0.04 2.02 1.78 2f65A12 GLN 17 HG2 -0.02 0.14 0.15 -0.04 2.40 2.63 2f65A12 GLN 17 HG3 -0.03 -0.05 0.02 -0.04 2.39 2.29 2f65A12 GLN 17 HE21 -0.01 0.07 -0.06 -0.04 6.97 6.94 2f65A12 GLN 17 HE22 -0.02 0.04 0.02 -0.04 7.69 7.69 2f65A12 VAL 18 H -0.01 0.77 0.20 -0.55 8.24 8.65 2f65A12 VAL 18 HA -0.02 -0.00 0.32 -0.75 4.13 3.67 2f65A12 VAL 18 HB -0.02 0.05 0.01 -0.04 2.12 2.13 2f65A12 VAL 18 HG13 0.07 0.02 -0.09 -0.04 0.97 0.93 2f65A12 VAL 18 HG23 -0.02 -0.02 -0.15 -0.04 0.95 0.71 2f65A12 ASN 19 H 0.01 0.56 -0.58 -0.55 8.53 7.98 2f65A12 ASN 19 HA 0.03 0.02 0.45 -0.75 4.76 4.50 2f65A12 ASN 19 HB2 0.02 -0.05 -0.06 -0.04 2.88 2.74 2f65A12 ASN 19 HB3 0.01 0.11 -0.07 -0.04 2.79 2.79 2f65A12 ASN 19 HD21 0.01 -0.02 -0.10 -0.04 7.03 6.87 2f65A12 ASN 19 HD22 0.00 0.01 -0.11 -0.04 7.74 7.60 2f65A12 ALA 20 H 0.00 0.33 -0.42 -0.55 8.40 7.77 2f65A12 ALA 20 HA 0.00 0.04 0.33 -0.75 4.34 3.96 2f65A12 ALA 20 HB3 -0.00 0.07 0.06 -0.04 1.41 1.49 2f65A12 ALA 21 H 0.00 0.36 -0.43 -0.55 8.40 7.78 2f65A12 ALA 21 HA 0.01 0.10 0.59 -0.75 4.34 4.29 2f65A12 ALA 21 HB3 -0.00 0.03 -0.04 -0.04 1.41 1.36 2f65A12 LEU 22 H 0.01 0.38 -0.13 -0.55 8.37 8.08 2f65A12 LEU 22 HA 0.01 -0.03 0.24 -0.75 4.35 3.82 2f65A12 LEU 22 HB2 0.04 -0.02 0.05 -0.04 1.64 1.67 2f65A12 LEU 22 HB3 0.03 0.04 0.17 -0.04 1.64 1.84 2f65A12 LEU 22 HG 0.02 0.06 -0.27 -0.04 1.64 1.42 2f65A12 LEU 22 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.90 2f65A12 LEU 22 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.80 2f65A12 LYS 23 H 0.01 0.20 -1.09 -0.55 8.42 6.99 2f65A12 LYS 23 HA 0.01 0.05 0.48 -0.75 4.32 4.10 2f65A12 LYS 23 HB2 0.01 0.04 -0.03 -0.04 1.87 1.84 2f65A12 LYS 23 HB3 0.01 0.18 0.14 -0.04 1.79 2.07 2f65A12 LYS 23 HG2 0.00 0.00 -0.24 -0.04 1.46 1.19 2f65A12 LYS 23 HG3 0.00 -0.05 -0.03 -0.04 1.46 1.34 2f65A12 LYS 23 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 2f65A12 LYS 23 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2f65A12 LYS 23 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 2f65A12 LYS 23 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 2f65A12 ALA 24 H 0.01 0.35 0.05 -0.55 8.40 8.26 2f65A12 ALA 24 HA -0.00 0.15 0.47 -0.75 4.34 4.20 2f65A12 ALA 24 HB3 0.04 -0.00 0.02 -0.04 1.41 1.42 2f65A12 LEU 25 H 0.02 0.69 0.00 -0.55 8.37 8.53 2f65A12 LEU 25 HA 0.01 -0.06 0.14 -0.75 4.35 3.70 2f65A12 LEU 25 HB2 0.01 -0.01 -0.08 -0.04 1.64 1.52 2f65A12 LEU 25 HB3 0.01 0.02 -0.20 -0.04 1.64 1.43 2f65A12 LEU 25 HG 0.01 -0.02 -0.23 -0.04 1.64 1.36 2f65A12 LEU 25 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.77 2f65A12 LEU 25 HD23 -0.00 -0.01 -0.18 -0.04 0.89 0.65 2f65A12 GLY 26 H 0.01 0.18 -0.97 -0.55 8.43 7.11 2f65A12 GLY 26 HA2 0.05 -0.14 0.31 -0.51 4.01 3.72 2f65A12 GLY 26 HA3 0.02 0.16 0.24 -0.51 4.01 3.92 2f65A12 ASP 27 H -0.02 0.37 -0.33 -0.55 8.40 7.88 2f65A12 ASP 27 HA -0.06 0.16 0.90 -0.75 4.63 4.86 2f65A12 ASP 27 HB2 -0.06 -0.03 -0.09 -0.04 2.71 2.49 2f65A12 ASP 27 HB3 -0.05 -0.01 0.14 -0.04 2.70 2.75 2f65A12 ILE 28 H -0.05 0.31 -0.06 -0.55 8.25 7.90 2f65A12 ILE 28 HA -0.21 0.23 0.85 -0.75 4.18 4.30 2f65A12 ILE 28 HB -0.05 -0.24 -0.03 -0.04 1.89 1.54 2f65A12 ILE 28 HG12 -0.04 0.24 -0.41 -0.04 1.49 1.23 2f65A12 ILE 28 HG13 -0.01 0.19 -0.28 -0.04 1.21 1.06 2f65A12 ILE 28 HG23 -0.20 -0.03 -0.01 -0.04 0.93 0.64 2f65A12 ILE 28 HD13 0.02 -0.07 -0.12 -0.04 0.88 0.66 2f65A12 PRO 29 HA -0.07 0.08 0.34 -0.51 4.44 4.29 2f65A12 PRO 29 HB2 -0.03 -0.16 0.09 -0.04 2.28 2.14 2f65A12 PRO 29 HB3 -0.02 0.06 0.06 -0.04 2.02 2.08 2f65A12 PRO 29 HG2 -0.14 -0.01 0.06 -0.04 2.03 1.90 2f65A12 PRO 29 HG3 -0.11 0.08 0.09 -0.04 2.03 2.05 2f65A12 PRO 29 HD2 -0.65 0.06 0.20 -0.04 3.68 3.25 2f65A12 PRO 29 HD3 -0.37 0.22 0.16 -0.04 3.65 3.62 2f65A12 GLU 30 H -0.03 -0.05 -0.21 -0.55 8.60 7.77 2f65A12 GLU 30 HA -0.01 0.30 0.91 -0.75 4.29 4.74 2f65A12 GLU 30 HB2 0.03 -0.21 0.02 -0.04 2.09 1.89 2f65A12 GLU 30 HB3 0.02 0.06 0.15 -0.04 1.99 2.18 2f65A12 GLU 30 HG2 0.01 -0.12 -0.34 -0.04 2.34 1.84 2f65A12 GLU 30 HG3 0.02 -0.03 -0.08 -0.04 2.34 2.21 2f65A12 SER 31 H -0.02 0.32 -0.18 -0.55 8.46 8.03 2f65A12 SER 31 HA 0.05 0.41 1.06 -0.75 4.49 5.25 2f65A12 SER 31 HB2 0.01 0.02 -0.05 -0.04 3.95 3.89 2f65A12 SER 31 HB3 0.04 0.01 -0.08 -0.04 3.93 3.86 2f65A12 HIS 32 H 0.08 0.22 0.04 -0.55 8.41 8.20 2f65A12 HIS 32 HA -0.02 0.22 0.60 -0.75 4.63 4.67 2f65A12 HIS 32 HB2 -0.02 0.14 -0.14 -0.04 3.26 3.21 2f65A12 HIS 32 HB3 -0.02 -0.06 0.00 -0.04 3.20 3.08 2f65A12 HIS 32 HD2 -0.02 -0.07 -0.01 -0.04 6.97 6.83 2f65A12 HIS 32 HE1 -0.02 -0.08 0.05 -0.04 7.75 7.67 2f65A12 ILE 33 H 0.28 0.39 0.22 -0.55 8.25 8.59 2f65A12 ILE 33 HA -0.04 -0.06 0.48 -0.75 4.18 3.80 2f65A12 ILE 33 HB 0.07 0.08 0.10 -0.04 1.89 2.10 2f65A12 ILE 33 HG12 0.05 0.29 -0.30 -0.04 1.49 1.49 2f65A12 ILE 33 HG13 0.02 0.01 -0.20 -0.04 1.21 1.00 2f65A12 ILE 33 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.61 2f65A12 ILE 33 HD13 -0.01 -0.03 -0.20 -0.04 0.88 0.61 2f65A12 LEU 34 H -0.10 0.02 0.29 -0.55 8.37 8.03 2f65A12 LEU 34 HA -0.17 0.17 0.77 -0.75 4.35 4.36 2f65A12 LEU 34 HB2 -0.13 -0.03 0.10 -0.04 1.64 1.54 2f65A12 LEU 34 HB3 -0.21 0.09 -0.06 -0.04 1.64 1.41 2f65A12 LEU 34 HG -0.14 0.14 0.29 -0.04 1.64 1.88 2f65A12 LEU 34 HD13 -0.14 -0.01 -0.15 -0.04 0.93 0.59 2f65A12 LEU 34 HD23 -0.13 -0.03 -0.05 -0.04 0.89 0.64 2f65A12 THR 35 H -0.09 0.12 0.29 -0.55 8.28 8.05 2f65A12 THR 35 HA -0.05 0.17 0.83 -0.75 4.39 4.59 2f65A12 THR 35 HB -0.06 -0.02 -0.01 -0.04 4.32 4.19 2f65A12 THR 35 HG23 -0.07 0.05 -0.15 -0.04 1.22 1.01 2f65A12 VAL 36 H -0.01 0.25 0.07 -0.55 8.24 8.01 2f65A12 VAL 36 HA -0.02 0.33 0.85 -0.75 4.13 4.54 2f65A12 VAL 36 HB 0.05 -0.02 0.05 -0.04 2.12 2.16 2f65A12 VAL 36 HG13 0.12 0.02 -0.14 -0.04 0.97 0.93 2f65A12 VAL 36 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 2f65A12 SER 37 H -0.03 0.47 0.26 -0.55 8.46 8.62 2f65A12 SER 37 HA 0.41 0.09 0.41 -0.75 4.49 4.65 2f65A12 SER 37 HB2 0.06 0.23 -0.09 -0.04 3.95 4.11 2f65A12 SER 37 HB3 0.01 0.01 -0.13 -0.04 3.93 3.79 2f65A12 SER 38 H 0.15 0.15 0.14 -0.55 8.46 8.36 2f65A12 SER 38 HA 0.03 0.04 0.31 -0.75 4.49 4.13 2f65A12 SER 38 HB2 -0.20 0.18 0.40 -0.04 3.95 4.29 2f65A12 SER 38 HB3 -0.21 -0.06 0.18 -0.04 3.93 3.80 2f65A12 PHE 39 H 0.39 0.07 0.05 -0.55 8.34 8.29 2f65A12 PHE 39 HA -0.30 0.62 0.89 -0.75 4.62 5.07 2f65A12 PHE 39 HB2 -0.02 -0.05 0.17 -0.04 3.15 3.22 2f65A12 PHE 39 HB3 -0.09 0.06 0.02 -0.04 3.06 3.00 2f65A12 PHE 39 HD2 -0.09 -0.12 -0.14 -0.04 7.28 6.89 2f65A12 PHE 39 HE2 -0.07 0.00 -0.21 -0.04 7.38 7.06 2f65A12 PHE 39 HZ -0.05 0.03 -0.18 -0.04 7.32 7.08 2f65A12 TYR 40 H -0.77 0.50 0.21 -0.55 8.29 7.68 2f65A12 TYR 40 HA 0.24 -0.33 1.05 -0.75 4.56 4.76 2f65A12 TYR 40 HB2 0.20 -0.06 -0.17 -0.04 3.06 2.99 2f65A12 TYR 40 HB3 0.23 -0.05 -0.53 -0.04 2.98 2.58 2f65A12 TYR 40 HD2 0.08 -0.02 -0.46 -0.04 7.15 6.71 2f65A12 TYR 40 HE2 -0.03 -0.05 -0.09 -0.04 6.85 6.64 2f65A12 ARG 41 H 0.39 0.40 0.21 -0.55 8.46 8.91 2f65A12 ARG 41 HA 0.31 0.13 0.57 -0.75 4.34 4.59 2f65A12 ARG 41 HB2 0.25 0.01 0.14 -0.04 1.90 2.25 2f65A12 ARG 41 HB3 0.19 -0.07 0.26 -0.04 1.80 2.14 2f65A12 ARG 41 HG2 0.27 0.05 -0.23 -0.04 1.67 1.71 2f65A12 ARG 41 HG3 0.11 0.04 -0.00 -0.04 1.67 1.78 2f65A12 ARG 41 HD2 0.07 -0.01 0.03 -0.04 3.22 3.26 2f65A12 ARG 41 HD3 0.13 -0.04 0.03 -0.04 3.22 3.30 2f65A12 THR 42 H 0.27 0.03 0.18 -0.55 8.28 8.21 2f65A12 THR 42 HA 0.10 0.21 0.91 -0.75 4.39 4.85 2f65A12 THR 42 HB 0.05 -0.13 0.08 -0.04 4.32 4.28 2f65A12 THR 42 HG23 -0.21 0.05 -0.14 -0.04 1.22 0.88 2f65A12 PRO 43 HA 0.02 0.28 0.33 -0.51 4.44 4.56 2f65A12 PRO 43 HB2 0.06 -0.13 0.14 -0.04 2.28 2.31 2f65A12 PRO 43 HB3 0.11 0.15 0.26 -0.04 2.02 2.50 2f65A12 PRO 43 HG2 0.12 -0.03 0.05 -0.04 2.03 2.13 2f65A12 PRO 43 HG3 0.16 0.05 0.10 -0.04 2.03 2.30 2f65A12 PRO 43 HD2 0.05 0.04 0.20 -0.04 3.68 3.93 2f65A12 PRO 43 HD3 0.15 0.13 0.08 -0.04 3.65 3.96 2f65A12 PRO 44 HA -0.09 0.05 0.22 -0.51 4.44 4.12 2f65A12 PRO 44 HB2 -0.01 -0.16 0.02 -0.04 2.28 2.08 2f65A12 PRO 44 HB3 -0.03 0.02 0.00 -0.04 2.02 1.97 2f65A12 PRO 44 HG2 -0.04 0.01 -0.13 -0.04 2.03 1.83 2f65A12 PRO 44 HG3 -0.06 0.06 -0.09 -0.04 2.03 1.90 2f65A12 PRO 44 HD2 -0.02 -0.01 -0.54 -0.04 3.68 3.07 2f65A12 PRO 44 HD3 -0.08 0.10 -0.11 -0.04 3.65 3.52 2f65A12 LEU 45 H 0.01 -0.04 -0.31 -0.55 8.37 7.48 2f65A12 LEU 45 HA 0.06 -0.01 0.27 -0.75 4.35 3.92 2f65A12 LEU 45 HB2 0.07 0.04 -0.14 -0.04 1.64 1.57 2f65A12 LEU 45 HB3 -0.02 0.23 0.14 -0.04 1.64 1.95 2f65A12 LEU 45 HG 0.13 0.01 0.00 -0.04 1.64 1.74 2f65A12 LEU 45 HD13 0.16 -0.02 -0.03 -0.04 0.93 1.00 2f65A12 LEU 45 HD23 0.39 -0.01 0.00 -0.04 0.89 1.24 2f65A12 GLY 46 H 0.03 0.07 -0.04 -0.55 8.43 7.94 2f65A12 GLY 46 HA2 0.03 0.02 0.31 -0.51 4.01 3.86 2f65A12 GLY 46 HA3 0.03 0.27 0.76 -0.51 4.01 4.56 2f65A12 PRO 47 HA 0.03 0.17 0.32 -0.51 4.44 4.45 2f65A12 PRO 47 HB2 0.01 -0.12 -0.17 -0.04 2.28 1.96 2f65A12 PRO 47 HB3 0.03 0.14 -0.36 -0.04 2.02 1.79 2f65A12 PRO 47 HG2 -0.01 -0.12 -0.14 -0.04 2.03 1.71 2f65A12 PRO 47 HG3 0.00 0.20 -0.13 -0.04 2.03 2.06 2f65A12 PRO 47 HD2 0.00 -0.16 -0.41 -0.04 3.68 3.08 2f65A12 PRO 47 HD3 0.00 0.34 -0.36 -0.04 3.65 3.59 2f65A12 GLN 48 H 0.02 -0.02 -0.30 -0.55 8.47 7.62 2f65A12 GLN 48 HA 0.03 0.21 0.31 -0.75 4.36 4.15 2f65A12 GLN 48 HB2 0.02 -0.02 0.21 -0.04 2.15 2.33 2f65A12 GLN 48 HB3 0.03 0.40 -0.09 -0.04 2.02 2.32 2f65A12 GLN 48 HG2 0.01 -0.10 0.01 -0.04 2.40 2.28 2f65A12 GLN 48 HG3 0.01 0.10 -0.02 -0.04 2.39 2.44 2f65A12 GLN 48 HE21 0.02 -0.03 -0.14 -0.04 6.97 6.77 2f65A12 GLN 48 HE22 0.03 0.14 -0.16 -0.04 7.69 7.65 2f65A12 ASP 49 H 0.02 0.21 0.10 -0.55 8.40 8.18 2f65A12 ASP 49 HA 0.03 0.12 0.34 -0.75 4.63 4.37 2f65A12 ASP 49 HB2 0.02 -0.01 0.03 -0.04 2.71 2.71 2f65A12 ASP 49 HB3 0.03 0.05 0.12 -0.04 2.70 2.86 2f65A12 GLN 50 H 0.02 -0.15 -1.29 -0.55 8.47 6.50 2f65A12 GLN 50 HA 0.01 -0.12 0.23 -0.75 4.36 3.73 2f65A12 GLN 50 HB2 0.06 0.27 0.15 -0.04 2.15 2.59 2f65A12 GLN 50 HB3 0.04 -0.12 0.03 -0.04 2.02 1.94 2f65A12 GLN 50 HG2 0.06 0.04 0.02 -0.04 2.40 2.48 2f65A12 GLN 50 HG3 0.03 -0.12 0.02 -0.04 2.39 2.28 2f65A12 GLN 50 HE21 0.04 -0.02 -0.05 -0.04 6.97 6.90 2f65A12 GLN 50 HE22 0.05 -0.12 0.01 -0.04 7.69 7.58 2f65A12 PRO 51 HA -0.00 0.22 0.64 -0.51 4.44 4.79 2f65A12 PRO 51 HB2 -0.04 0.04 0.19 -0.04 2.28 2.43 2f65A12 PRO 51 HB3 0.00 0.07 0.01 -0.04 2.02 2.06 2f65A12 PRO 51 HG2 -0.01 0.05 0.03 -0.04 2.03 2.06 2f65A12 PRO 51 HG3 0.01 -0.00 -0.12 -0.04 2.03 1.87 2f65A12 PRO 51 HD2 -0.03 0.13 -0.00 -0.04 3.68 3.73 2f65A12 PRO 51 HD3 0.00 -0.18 -0.04 -0.04 3.65 3.39 2f65A12 ASP 52 H -0.08 0.45 0.07 -0.55 8.40 8.29 2f65A12 ASP 52 HA -0.64 0.12 0.34 -0.75 4.63 3.69 2f65A12 ASP 52 HB2 -0.13 -0.12 -0.23 -0.04 2.71 2.19 2f65A12 ASP 52 HB3 -0.19 -0.05 0.13 -0.04 2.70 2.55 2f65A12 TYR 53 H -0.31 0.16 0.06 -0.55 8.29 7.65 2f65A12 TYR 53 HA 0.00 0.44 0.42 -0.75 4.56 4.66 2f65A12 TYR 53 HB2 0.12 -0.10 0.17 -0.04 3.06 3.21 2f65A12 TYR 53 HB3 0.10 0.18 0.08 -0.04 2.98 3.30 2f65A12 TYR 53 HD2 -0.08 0.08 0.02 -0.04 7.15 7.13 2f65A12 TYR 53 HE2 -0.09 0.02 -0.04 -0.04 6.85 6.70 2f65A12 LEU 54 H 0.01 0.32 0.21 -0.55 8.37 8.37 2f65A12 LEU 54 HA -0.01 0.13 0.60 -0.75 4.35 4.31 2f65A12 LEU 54 HB2 -0.06 0.06 -0.35 -0.04 1.64 1.25 2f65A12 LEU 54 HB3 -0.06 -0.04 -0.08 -0.04 1.64 1.42 2f65A12 LEU 54 HG -0.05 -0.13 -0.09 -0.04 1.64 1.34 2f65A12 LEU 54 HD13 0.04 -0.00 -0.27 -0.04 0.93 0.66 2f65A12 LEU 54 HD23 -0.08 0.02 0.06 -0.04 0.89 0.85 2f65A12 ASN 55 H -0.14 0.38 0.25 -0.55 8.53 8.47 2f65A12 ASN 55 HA -0.21 0.11 1.20 -0.75 4.76 5.11 2f65A12 ASN 55 HB2 0.04 -0.12 0.09 -0.04 2.88 2.85 2f65A12 ASN 55 HB3 -0.04 0.27 0.22 -0.04 2.79 3.20 2f65A12 ASN 55 HD21 -0.11 0.25 -0.56 -0.04 7.03 6.57 2f65A12 ASN 55 HD22 -0.15 0.06 -0.06 -0.04 7.74 7.55 2f65A12 ALA 56 H -0.30 0.71 0.47 -0.55 8.40 8.72 2f65A12 ALA 56 HA -0.63 0.32 0.58 -0.75 4.34 3.85 2f65A12 ALA 56 HB3 -1.19 -0.03 -0.31 -0.04 1.41 -0.16 2f65A12 ALA 57 H -0.30 0.52 0.27 -0.55 8.40 8.35 2f65A12 ALA 57 HA -0.09 0.14 1.14 -0.75 4.34 4.78 2f65A12 ALA 57 HB3 -0.06 -0.00 -0.13 -0.04 1.41 1.19 2f65A12 VAL 58 H -0.04 0.42 0.31 -0.55 8.24 8.37 2f65A12 VAL 58 HA -0.06 0.29 1.05 -0.75 4.13 4.65 2f65A12 VAL 58 HB -0.04 0.07 0.08 -0.04 2.12 2.20 2f65A12 VAL 58 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 2f65A12 VAL 58 HG23 -0.06 0.01 -0.38 -0.04 0.95 0.47 2f65A12 ALA 59 H -0.08 0.76 0.30 -0.55 8.40 8.83 2f65A12 ALA 59 HA -0.17 0.10 1.20 -0.75 4.34 4.71 2f65A12 ALA 59 HB3 -0.37 -0.01 0.04 -0.04 1.41 1.03 2f65A12 LEU 60 H -0.08 0.31 0.24 -0.55 8.37 8.29 2f65A12 LEU 60 HA -0.08 0.14 1.05 -0.75 4.35 4.71 2f65A12 LEU 60 HB2 -0.02 -0.03 -0.15 -0.04 1.64 1.39 2f65A12 LEU 60 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.54 2f65A12 LEU 60 HG 0.01 0.28 -0.35 -0.04 1.64 1.54 2f65A12 LEU 60 HD13 0.03 -0.04 -0.27 -0.04 0.93 0.61 2f65A12 LEU 60 HD23 0.04 -0.02 -0.50 -0.04 0.89 0.37 2f65A12 GLU 61 H -0.06 0.57 0.23 -0.55 8.60 8.80 2f65A12 GLU 61 HA -0.02 -0.03 0.83 -0.75 4.29 4.31 2f65A12 GLU 61 HB2 -0.02 0.12 -0.09 -0.04 2.09 2.06 2f65A12 GLU 61 HB3 -0.07 -0.08 0.01 -0.04 1.99 1.81 2f65A12 GLU 61 HG2 -0.08 0.16 0.18 -0.04 2.34 2.56 2f65A12 GLU 61 HG3 0.01 -0.03 0.20 -0.04 2.34 2.48 2f65A12 THR 62 H 0.09 0.24 0.30 -0.55 8.28 8.35 2f65A12 THR 62 HA 0.07 0.12 0.83 -0.75 4.39 4.66 2f65A12 THR 62 HB 0.08 -0.00 -0.05 -0.04 4.32 4.30 2f65A12 THR 62 HG23 0.25 0.02 -0.06 -0.04 1.22 1.39 2f65A12 SER 63 H 0.08 -0.28 0.06 -0.55 8.46 7.77 2f65A12 SER 63 HA 0.12 0.24 0.77 -0.75 4.49 4.86 2f65A12 SER 63 HB2 0.05 0.20 -0.04 -0.04 3.95 4.11 2f65A12 SER 63 HB3 0.05 -0.08 0.04 -0.04 3.93 3.89 2f65A12 LEU 64 H 0.08 -0.24 0.05 -0.55 8.37 7.71 2f65A12 LEU 64 HA 0.05 0.17 0.72 -0.75 4.35 4.54 2f65A12 LEU 64 HB2 0.06 -0.05 0.04 -0.04 1.64 1.64 2f65A12 LEU 64 HB3 0.05 0.09 0.03 -0.04 1.64 1.78 2f65A12 LEU 64 HG 0.06 -0.03 0.10 -0.04 1.64 1.72 2f65A12 LEU 64 HD13 0.09 0.01 -0.10 -0.04 0.93 0.88 2f65A12 LEU 64 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.78 2f65A12 ALA 65 H 0.02 0.30 0.08 -0.55 8.40 8.25 2f65A12 ALA 65 HA -0.46 0.16 0.24 -0.75 4.34 3.53 2f65A12 ALA 65 HB3 -0.17 0.01 0.06 -0.04 1.41 1.27 2f65A12 PRO 66 HA -0.05 0.02 0.37 -0.51 4.44 4.26 2f65A12 PRO 66 HB2 -0.11 0.03 -0.09 -0.04 2.28 2.06 2f65A12 PRO 66 HB3 -0.05 0.07 0.18 -0.04 2.02 2.18 2f65A12 PRO 66 HG2 -0.23 0.00 0.08 -0.04 2.03 1.84 2f65A12 PRO 66 HG3 -0.11 0.08 0.10 -0.04 2.03 2.06 2f65A12 PRO 66 HD2 -0.84 0.08 0.16 -0.04 3.68 3.04 2f65A12 PRO 66 HD3 -0.54 0.19 0.10 -0.04 3.65 3.37 2f65A12 GLU 67 H -0.11 -0.02 -0.88 -0.55 8.60 7.04 2f65A12 GLU 67 HA -0.04 0.02 0.30 -0.75 4.29 3.82 2f65A12 GLU 67 HB2 -0.04 -0.00 0.04 -0.04 2.09 2.05 2f65A12 GLU 67 HB3 -0.03 0.06 0.01 -0.04 1.99 1.99 2f65A12 GLU 67 HG2 -0.04 -0.11 -0.02 -0.04 2.34 2.13 2f65A12 GLU 67 HG3 -0.09 -0.08 -0.11 -0.04 2.34 2.02 2f65A12 GLU 68 H -0.02 0.42 -0.12 -0.55 8.60 8.33 2f65A12 GLU 68 HA -0.02 0.09 0.46 -0.75 4.29 4.06 2f65A12 GLU 68 HB2 0.05 -0.02 -0.01 -0.04 2.09 2.07 2f65A12 GLU 68 HB3 0.09 0.02 -0.02 -0.04 1.99 2.03 2f65A12 GLU 68 HG2 0.00 -0.05 0.00 -0.04 2.34 2.25 2f65A12 GLU 68 HG3 0.03 0.01 0.00 -0.04 2.34 2.34 2f65A12 LEU 69 H 0.03 0.41 -0.24 -0.55 8.37 8.02 2f65A12 LEU 69 HA 0.14 0.00 0.30 -0.75 4.35 4.04 2f65A12 LEU 69 HB2 0.05 0.01 0.02 -0.04 1.64 1.68 2f65A12 LEU 69 HB3 0.00 -0.06 -0.03 -0.04 1.64 1.51 2f65A12 LEU 69 HG 0.03 0.05 -0.37 -0.04 1.64 1.31 2f65A12 LEU 69 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.81 2f65A12 LEU 69 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 2f65A12 LEU 70 H 0.00 0.68 -0.05 -0.55 8.37 8.45 2f65A12 LEU 70 HA 0.02 -0.05 0.38 -0.75 4.35 3.94 2f65A12 LEU 70 HB2 -0.01 0.16 0.12 -0.04 1.64 1.86 2f65A12 LEU 70 HB3 0.00 -0.03 0.08 -0.04 1.64 1.65 2f65A12 LEU 70 HG -0.01 -0.07 0.16 -0.04 1.64 1.68 2f65A12 LEU 70 HD13 0.01 -0.03 0.09 -0.04 0.93 0.95 2f65A12 LEU 70 HD23 0.02 -0.00 0.05 -0.04 0.89 0.91 2f65A12 ASN 71 H -0.03 0.35 -0.39 -0.55 8.53 7.92 2f65A12 ASN 71 HA -0.06 -0.02 0.35 -0.75 4.76 4.28 2f65A12 ASN 71 HB2 -0.18 0.27 0.25 -0.04 2.88 3.18 2f65A12 ASN 71 HB3 -0.21 -0.06 0.01 -0.04 2.79 2.49 2f65A12 ASN 71 HD21 -0.05 -0.05 0.03 -0.04 7.03 6.92 2f65A12 ASN 71 HD22 -0.06 -0.03 0.05 -0.04 7.74 7.66 2f65A12 HIS 72 H -0.03 0.45 -0.14 -0.55 8.41 8.15 2f65A12 HIS 72 HA -0.00 0.05 0.45 -0.75 4.63 4.37 2f65A12 HIS 72 HB2 0.00 0.11 0.13 -0.04 3.26 3.46 2f65A12 HIS 72 HB3 -0.00 0.00 -0.03 -0.04 3.20 3.13 2f65A12 HIS 72 HD2 -0.00 -0.02 -0.17 -0.04 6.97 6.74 2f65A12 HIS 72 HE1 -0.00 0.00 0.01 -0.04 7.75 7.71 2f65A12 THR 73 H 0.09 0.57 -0.02 -0.55 8.28 8.37 2f65A12 THR 73 HA 0.04 0.02 0.45 -0.75 4.39 4.16 2f65A12 THR 73 HB 0.02 -0.06 0.00 -0.04 4.32 4.25 2f65A12 THR 73 HG23 0.04 -0.02 -0.07 -0.04 1.22 1.12 2f65A12 GLN 74 H 0.01 0.80 0.04 -0.55 8.47 8.78 2f65A12 GLN 74 HA -0.00 -0.03 0.40 -0.75 4.36 3.97 2f65A12 GLN 74 HB2 -0.01 0.14 0.03 -0.04 2.15 2.27 2f65A12 GLN 74 HB3 -0.01 -0.06 0.12 -0.04 2.02 2.02 2f65A12 GLN 74 HG2 0.00 0.08 0.17 -0.04 2.40 2.61 2f65A12 GLN 74 HG3 -0.00 -0.03 0.05 -0.04 2.39 2.38 2f65A12 GLN 74 HE21 0.00 0.05 0.14 -0.04 6.97 7.12 2f65A12 GLN 74 HE22 -0.00 0.01 0.08 -0.04 7.69 7.74 2f65A12 ARG 75 H 0.01 0.14 -1.12 -0.55 8.46 6.94 2f65A12 ARG 75 HA -0.02 0.01 0.50 -0.75 4.34 4.08 2f65A12 ARG 75 HB2 -0.05 0.33 0.27 -0.04 1.90 2.42 2f65A12 ARG 75 HB3 0.03 0.21 0.23 -0.04 1.80 2.23 2f65A12 ARG 75 HG2 0.01 -0.03 -0.07 -0.04 1.67 1.53 2f65A12 ARG 75 HG3 -0.03 -0.05 0.06 -0.04 1.67 1.61 2f65A12 ARG 75 HD2 -0.06 -0.03 -0.03 -0.04 3.22 3.06 2f65A12 ARG 75 HD3 0.08 0.02 0.00 -0.04 3.22 3.28 2f65A12 ILE 76 H 0.02 0.47 -0.08 -0.55 8.25 8.11 2f65A12 ILE 76 HA 0.01 0.11 0.48 -0.75 4.18 4.03 2f65A12 ILE 76 HB 0.01 -0.05 0.02 -0.04 1.89 1.83 2f65A12 ILE 76 HG12 0.04 0.23 0.24 -0.04 1.49 1.95 2f65A12 ILE 76 HG13 0.02 0.03 0.21 -0.04 1.21 1.44 2f65A12 ILE 76 HG23 0.01 0.02 0.00 -0.04 0.93 0.92 2f65A12 ILE 76 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.83 2f65A12 GLU 77 H 0.00 0.42 -0.03 -0.55 8.60 8.45 2f65A12 GLU 77 HA -0.00 -0.00 0.29 -0.75 4.29 3.82 2f65A12 GLU 77 HB2 -0.01 -0.06 0.09 -0.04 2.09 2.07 2f65A12 GLU 77 HB3 -0.01 -0.00 0.04 -0.04 1.99 1.98 2f65A12 GLU 77 HG2 -0.00 0.05 0.00 -0.04 2.34 2.35 2f65A12 GLU 77 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.34 2f65A12 LEU 78 H -0.01 0.24 -0.96 -0.55 8.37 7.09 2f65A12 LEU 78 HA -0.01 -0.04 0.32 -0.75 4.35 3.86 2f65A12 LEU 78 HB2 -0.01 0.16 0.14 -0.04 1.64 1.89 2f65A12 LEU 78 HB3 -0.01 0.24 0.09 -0.04 1.64 1.92 2f65A12 LEU 78 HG -0.01 0.02 -0.13 -0.04 1.64 1.47 2f65A12 LEU 78 HD13 -0.02 -0.05 0.11 -0.04 0.93 0.92 2f65A12 LEU 78 HD23 -0.02 0.00 0.02 -0.04 0.89 0.86 2f65A12 GLN 79 H -0.00 0.42 -0.20 -0.55 8.47 8.14 2f65A12 GLN 79 HA -0.00 0.20 0.71 -0.75 4.36 4.52 2f65A12 GLN 79 HB2 0.00 0.06 0.12 -0.04 2.15 2.29 2f65A12 GLN 79 HB3 0.00 -0.04 0.18 -0.04 2.02 2.12 2f65A12 GLN 79 HG2 -0.00 0.01 -0.05 -0.04 2.40 2.32 2f65A12 GLN 79 HG3 -0.00 -0.00 -0.12 -0.04 2.39 2.23 2f65A12 GLN 79 HE21 -0.00 -0.05 0.01 -0.04 6.97 6.89 2f65A12 GLN 79 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.61 2f65A12 GLN 80 H -0.00 0.04 -0.35 -0.55 8.47 7.60 2f65A12 GLN 80 HA 0.00 0.22 0.89 -0.75 4.36 4.72 2f65A12 GLN 80 HB2 0.00 0.01 -0.18 -0.04 2.15 1.95 2f65A12 GLN 80 HB3 -0.00 -0.12 -0.30 -0.04 2.02 1.55 2f65A12 GLN 80 HG2 0.00 -0.03 -0.01 -0.04 2.40 2.32 2f65A12 GLN 80 HG3 -0.00 -0.03 -0.15 -0.04 2.39 2.17 2f65A12 GLN 80 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 2f65A12 GLN 80 HE22 0.00 -0.03 0.01 -0.04 7.69 7.62 2f65A12 GLY 81 H -0.00 0.34 -0.02 -0.55 8.43 8.20 2f65A12 GLY 81 HA2 -0.01 0.02 0.34 -0.51 4.01 3.85 2f65A12 GLY 81 HA3 -0.01 0.06 0.35 -0.51 4.01 3.90 2f65A12 ARG 82 H 0.00 0.06 -1.12 -0.55 8.46 6.85 2f65A12 ARG 82 HA 0.01 0.06 0.22 -0.75 4.34 3.87 2f65A12 ARG 82 HB2 0.02 0.36 0.65 -0.04 1.90 2.89 2f65A12 ARG 82 HB3 0.02 -0.28 0.08 -0.04 1.80 1.58 2f65A12 ARG 82 HG2 0.03 0.07 0.09 -0.04 1.67 1.82 2f65A12 ARG 82 HG3 0.02 -0.02 -0.17 -0.04 1.67 1.46 2f65A12 ARG 82 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 2f65A12 ARG 82 HD3 0.01 0.00 0.06 -0.04 3.22 3.25 2f65A12 VAL 83 H 0.01 0.08 -0.00 -0.55 8.24 7.78 2f65A12 VAL 83 HA 0.01 0.24 0.92 -0.75 4.13 4.54 2f65A12 VAL 83 HB 0.02 -0.04 0.02 -0.04 2.12 2.08 2f65A12 VAL 83 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.87 2f65A12 VAL 83 HG23 0.03 0.02 -0.16 -0.04 0.95 0.80 2f65A12 ARG 84 H 0.00 0.03 0.05 -0.55 8.46 7.99 2f65A12 ARG 84 HA -0.01 0.63 0.64 -0.75 4.34 4.85 2f65A12 ARG 84 HB2 -0.02 -0.12 0.24 -0.04 1.90 1.96 2f65A12 ARG 84 HB3 -0.01 0.20 -0.13 -0.04 1.80 1.83 2f65A12 ARG 84 HG2 -0.01 0.01 -0.19 -0.04 1.67 1.45 2f65A12 ARG 84 HG3 -0.03 -0.49 -0.11 -0.04 1.67 1.00 2f65A12 ARG 84 HD2 -0.03 0.03 -0.05 -0.04 3.22 3.13 2f65A12 ARG 84 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.16 2f65A12 LYS 85 H -0.03 0.20 0.20 -0.55 8.42 8.24 2f65A12 LYS 85 HA -0.03 0.12 0.44 -0.75 4.32 4.10 2f65A12 LYS 85 HB2 -0.03 0.04 0.18 -0.04 1.87 2.01 2f65A12 LYS 85 HB3 -0.05 -0.01 0.08 -0.04 1.79 1.78 2f65A12 LYS 85 HG2 -0.05 0.02 0.03 -0.04 1.46 1.41 2f65A12 LYS 85 HG3 -0.03 0.01 0.13 -0.04 1.46 1.53 2f65A12 LYS 85 HD2 -0.03 0.01 0.05 -0.04 1.69 1.68 2f65A12 LYS 85 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 2f65A12 LYS 85 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 2f65A12 LYS 85 HE3 -0.04 0.01 0.02 -0.04 2.99 2.94 2f65A12 ALA 86 H -0.05 -0.02 -0.63 -0.55 8.40 7.16 2f65A12 ALA 86 HA -0.13 0.25 0.68 -0.75 4.34 4.39 2f65A12 ALA 86 HB3 -0.16 0.00 0.03 -0.04 1.41 1.24 2f65A12 GLU 87 H -0.03 0.34 -0.61 -0.55 8.60 7.76 2f65A12 GLU 87 HA 0.02 -0.24 0.26 -0.75 4.29 3.58 2f65A12 GLU 87 HB2 0.01 0.37 -0.03 -0.04 2.09 2.40 2f65A12 GLU 87 HB3 -0.00 0.02 0.00 -0.04 1.99 1.97 2f65A12 GLU 87 HG2 0.01 0.02 -0.10 -0.04 2.34 2.23 2f65A12 GLU 87 HG3 -0.01 -0.08 -0.01 -0.04 2.34 2.20 2f65A12 ARG 88 H 0.01 0.15 -0.37 -0.55 8.46 7.70 2f65A12 ARG 88 HA 0.24 0.16 0.71 -0.75 4.34 4.70 2f65A12 ARG 88 HB2 0.05 0.16 -0.12 -0.04 1.90 1.95 2f65A12 ARG 88 HB3 0.12 -0.28 0.13 -0.04 1.80 1.73 2f65A12 ARG 88 HG2 0.04 0.02 -0.52 -0.04 1.67 1.18 2f65A12 ARG 88 HG3 0.03 -0.06 -0.03 -0.04 1.67 1.57 2f65A12 ARG 88 HD2 0.08 -0.13 0.12 -0.04 3.22 3.25 2f65A12 ARG 88 HD3 0.11 0.32 0.29 -0.04 3.22 3.89 2f65A12 TRP 89 H 0.40 0.07 0.15 -0.55 7.97 8.04 2f65A12 TRP 89 HA -0.01 0.23 0.83 -0.75 4.62 4.92 2f65A12 TRP 89 HB2 -0.01 -0.04 0.07 -0.04 3.23 3.21 2f65A12 TRP 89 HB3 -0.01 0.03 0.11 -0.04 3.23 3.32 2f65A12 TRP 89 HD1 -0.01 -0.10 -0.16 -0.04 7.22 6.92 2f65A12 TRP 89 HE1 -0.01 0.02 -0.06 -0.04 10.20 10.12 2f65A12 TRP 89 HE3 -0.00 0.01 0.03 -0.04 7.59 7.58 2f65A12 TRP 89 HZ2 -0.00 -0.01 -0.02 -0.04 7.44 7.37 2f65A12 TRP 89 HZ3 -0.00 -0.01 0.01 -0.04 7.13 7.08 2f65A12 TRP 89 HH2 -0.00 -0.02 -0.00 -0.04 7.19 7.13 2f65A12 GLY 90 H 0.16 -0.10 -0.03 -0.55 8.43 7.92 2f65A12 GLY 90 HA2 0.08 0.19 0.67 -0.51 4.01 4.44 2f65A12 GLY 90 HA3 0.06 -0.02 0.37 -0.51 4.01 3.92 2f65A12 PRO 91 HA -0.02 0.07 0.42 -0.51 4.44 4.41 2f65A12 PRO 91 HB2 -0.05 0.09 0.01 -0.04 2.28 2.28 2f65A12 PRO 91 HB3 -0.04 -0.06 0.07 -0.04 2.02 1.95 2f65A12 PRO 91 HG2 -0.03 0.02 0.11 -0.04 2.03 2.09 2f65A12 PRO 91 HG3 -0.04 0.08 0.05 -0.04 2.03 2.08 2f65A12 PRO 91 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 2f65A12 PRO 91 HD3 0.00 0.09 0.14 -0.04 3.65 3.84 2f65A12 ARG 92 H -0.03 0.10 0.07 -0.55 8.46 8.04 2f65A12 ARG 92 HA -0.02 0.14 0.30 -0.75 4.34 4.00 2f65A12 ARG 92 HB2 -0.04 0.02 -0.10 -0.04 1.90 1.73 2f65A12 ARG 92 HB3 -0.03 -0.11 0.08 -0.04 1.80 1.71 2f65A12 ARG 92 HG2 -0.03 0.00 0.05 -0.04 1.67 1.65 2f65A12 ARG 92 HG3 -0.02 0.03 -0.01 -0.04 1.67 1.62 2f65A12 ARG 92 HD2 -0.02 -0.00 0.02 -0.04 3.22 3.17 2f65A12 ARG 92 HD3 -0.02 0.04 -0.08 -0.04 3.22 3.12 2f65A12 THR 93 H -0.02 0.06 0.15 -0.55 8.28 7.92 2f65A12 THR 93 HA -0.03 0.14 0.91 -0.75 4.39 4.65 2f65A12 THR 93 HB -0.01 0.08 -0.01 -0.04 4.32 4.34 2f65A12 THR 93 HG23 -0.01 0.00 0.13 -0.04 1.22 1.30 2f65A12 LEU 94 H -0.02 0.05 0.16 -0.55 8.37 8.02 2f65A12 LEU 94 HA -0.03 0.31 0.69 -0.75 4.35 4.57 2f65A12 LEU 94 HB2 -0.02 0.07 -0.35 -0.04 1.64 1.30 2f65A12 LEU 94 HB3 -0.01 -0.09 0.03 -0.04 1.64 1.53 2f65A12 LEU 94 HG -0.01 -0.03 -0.27 -0.04 1.64 1.29 2f65A12 LEU 94 HD13 -0.02 0.04 -0.06 -0.04 0.93 0.85 2f65A12 LEU 94 HD23 -0.00 -0.02 -0.07 -0.04 0.89 0.76 2f65A12 ASP 95 H -0.02 0.40 0.25 -0.55 8.40 8.48 2f65A12 ASP 95 HA 0.00 0.15 0.97 -0.75 4.63 5.00 2f65A12 ASP 95 HB2 -0.00 -0.00 -0.09 -0.04 2.71 2.57 2f65A12 ASP 95 HB3 0.01 -0.03 0.11 -0.04 2.70 2.75 2f65A12 LEU 96 H 0.01 0.20 0.11 -0.55 8.37 8.15 2f65A12 LEU 96 HA 0.01 0.45 1.05 -0.75 4.35 5.10 2f65A12 LEU 96 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 2f65A12 LEU 96 HB3 0.01 -0.01 -0.04 -0.04 1.64 1.56 2f65A12 LEU 96 HG 0.01 -0.05 -0.10 -0.04 1.64 1.46 2f65A12 LEU 96 HD13 -0.01 0.08 -0.07 -0.04 0.93 0.89 2f65A12 LEU 96 HD23 -0.00 0.01 -0.39 -0.04 0.89 0.47 2f65A12 ASP 97 H 0.01 0.56 0.21 -0.55 8.40 8.62 2f65A12 ASP 97 HA 0.03 0.07 0.80 -0.75 4.63 4.78 2f65A12 ASP 97 HB2 0.08 0.03 -0.18 -0.04 2.71 2.59 2f65A12 ASP 97 HB3 0.04 0.00 -0.00 -0.04 2.70 2.70 2f65A12 ILE 98 H 0.03 0.13 0.20 -0.55 8.25 8.06 2f65A12 ILE 98 HA 0.03 0.16 0.86 -0.75 4.18 4.47 2f65A12 ILE 98 HB 0.10 -0.00 0.01 -0.04 1.89 1.95 2f65A12 ILE 98 HG12 -0.02 -0.07 0.12 -0.04 1.49 1.49 2f65A12 ILE 98 HG13 0.03 -0.01 0.27 -0.04 1.21 1.46 2f65A12 ILE 98 HG23 0.05 -0.01 -0.03 -0.04 0.93 0.91 2f65A12 ILE 98 HD13 0.08 -0.05 -0.09 -0.04 0.88 0.78 2f65A12 MET 99 H 0.04 0.56 0.42 -0.55 8.47 8.94 2f65A12 MET 99 HA -0.07 0.21 0.89 -0.75 4.52 4.80 2f65A12 MET 99 HB2 -0.13 -0.04 0.01 -0.04 2.15 1.94 2f65A12 MET 99 HB3 -0.01 -0.04 -0.02 -0.04 2.03 1.93 2f65A12 MET 99 HG2 -0.29 -0.01 -0.03 -0.04 2.63 2.26 2f65A12 MET 99 HG3 -0.04 -0.09 -0.04 -0.04 2.56 2.35 2f65A12 MET 99 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 2f65A12 LEU 100 H 0.13 0.20 0.21 -0.55 8.37 8.36 2f65A12 LEU 100 HA 0.12 0.06 0.53 -0.75 4.35 4.30 2f65A12 LEU 100 HB2 -0.08 0.34 0.01 -0.04 1.64 1.86 2f65A12 LEU 100 HB3 -0.04 -0.09 -0.02 -0.04 1.64 1.44 2f65A12 LEU 100 HG 0.05 -0.07 -0.20 -0.04 1.64 1.37 2f65A12 LEU 100 HD13 0.08 -0.07 0.04 -0.04 0.93 0.94 2f65A12 LEU 100 HD23 -0.56 0.03 -0.10 -0.04 0.89 0.22 2f65A12 PHE 101 H 0.23 0.17 0.13 -0.55 8.34 8.32 2f65A12 PHE 101 HA 0.12 0.18 0.98 -0.75 4.62 5.15 2f65A12 PHE 101 HB2 0.07 0.02 -0.12 -0.04 3.15 3.08 2f65A12 PHE 101 HB3 0.07 -0.02 0.16 -0.04 3.06 3.24 2f65A12 PHE 101 HD2 0.06 -0.01 -0.00 -0.04 7.28 7.29 2f65A12 PHE 101 HE2 0.04 0.04 -0.14 -0.04 7.38 7.28 2f65A12 PHE 101 HZ 0.03 0.06 -0.16 -0.04 7.32 7.21 2f65A12 GLY 102 H 0.11 0.45 -0.03 -0.55 8.43 8.41 2f65A12 GLY 102 HA2 -0.07 0.13 0.27 -0.51 4.01 3.84 2f65A12 GLY 102 HA3 -0.28 0.10 0.37 -0.51 4.01 3.69 2f65A12 ASN 103 H 0.06 -0.06 -1.06 -0.55 8.53 6.92 2f65A12 ASN 103 HA 0.13 -0.04 0.18 -0.75 4.76 4.28 2f65A12 ASN 103 HB2 -0.00 -0.02 -0.10 -0.04 2.88 2.71 2f65A12 ASN 103 HB3 -0.09 0.18 0.47 -0.04 2.79 3.30 2f65A12 ASN 103 HD21 -0.67 0.02 0.02 -0.04 7.03 6.35 2f65A12 ASN 103 HD22 -0.58 0.02 0.15 -0.04 7.74 7.29 2f65A12 GLU 104 H 0.13 0.00 0.09 -0.55 8.60 8.28 2f65A12 GLU 104 HA 0.24 0.24 0.84 -0.75 4.29 4.85 2f65A12 GLU 104 HB2 0.01 0.07 -0.09 -0.04 2.09 2.04 2f65A12 GLU 104 HB3 0.12 0.04 0.06 -0.04 1.99 2.16 2f65A12 GLU 104 HG2 0.09 0.03 -0.07 -0.04 2.34 2.34 2f65A12 GLU 104 HG3 0.13 -0.05 -0.22 -0.04 2.34 2.16 2f65A12 VAL 105 H 0.21 0.23 0.06 -0.55 8.24 8.18 2f65A12 VAL 105 HA 0.06 0.12 0.89 -0.75 4.13 4.45 2f65A12 VAL 105 HB 0.06 0.03 0.24 -0.04 2.12 2.41 2f65A12 VAL 105 HG13 -0.02 0.00 -0.03 -0.04 0.97 0.88 2f65A12 VAL 105 HG23 -0.10 0.02 -0.05 -0.04 0.95 0.77 2f65A12 ILE 106 H 0.12 0.25 -0.02 -0.55 8.25 8.04 2f65A12 ILE 106 HA 0.07 0.20 0.93 -0.75 4.18 4.63 2f65A12 ILE 106 HB 0.14 0.06 -0.13 -0.04 1.89 1.91 2f65A12 ILE 106 HG12 0.06 0.04 -0.27 -0.04 1.49 1.28 2f65A12 ILE 106 HG13 0.07 0.06 -0.05 -0.04 1.21 1.24 2f65A12 ILE 106 HG23 0.28 -0.02 -0.02 -0.04 0.93 1.13 2f65A12 ILE 106 HD13 0.15 -0.01 -0.04 -0.04 0.88 0.93 2f65A12 ASN 107 H 0.03 0.27 0.13 -0.55 8.53 8.41 2f65A12 ASN 107 HA 0.02 0.22 1.10 -0.75 4.76 5.35 2f65A12 ASN 107 HB2 -0.00 0.07 0.01 -0.04 2.88 2.91 2f65A12 ASN 107 HB3 -0.00 0.00 -0.02 -0.04 2.79 2.73 2f65A12 ASN 107 HD21 0.01 0.02 -0.19 -0.04 7.03 6.82 2f65A12 ASN 107 HD22 0.01 0.07 -0.09 -0.04 7.74 7.69 2f65A12 THR 108 H -0.00 0.05 -0.06 -0.55 8.28 7.72 2f65A12 THR 108 HA -0.01 0.22 0.70 -0.75 4.39 4.54 2f65A12 THR 108 HB -0.00 0.14 -0.12 -0.04 4.32 4.30 2f65A12 THR 108 HG23 -0.02 -0.11 0.02 -0.04 1.22 1.07 2f65A12 GLU 109 H -0.01 -0.12 -0.02 -0.55 8.60 7.91 2f65A12 GLU 109 HA -0.01 0.16 0.39 -0.75 4.29 4.07 2f65A12 GLU 109 HB2 -0.02 0.31 0.03 -0.04 2.09 2.37 2f65A12 GLU 109 HB3 -0.01 -0.16 -0.01 -0.04 1.99 1.76 2f65A12 GLU 109 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.29 2f65A12 GLU 109 HG3 -0.00 0.00 -0.21 -0.04 2.34 2.09 2f65A12 ARG 110 H -0.02 0.14 0.12 -0.55 8.46 8.15 2f65A12 ARG 110 HA 0.01 0.28 0.71 -0.75 4.34 4.59 2f65A12 ARG 110 HB2 -0.03 -0.09 0.01 -0.04 1.90 1.75 2f65A12 ARG 110 HB3 -0.02 0.08 -0.05 -0.04 1.80 1.76 2f65A12 ARG 110 HG2 -0.02 0.10 0.03 -0.04 1.67 1.74 2f65A12 ARG 110 HG3 -0.00 0.09 -0.03 -0.04 1.67 1.69 2f65A12 ARG 110 HD2 -0.01 0.10 -0.03 -0.04 3.22 3.23 2f65A12 ARG 110 HD3 -0.01 -0.22 -0.05 -0.04 3.22 2.90 2f65A12 LEU 111 H -0.02 -0.17 -0.12 -0.55 8.37 7.51 2f65A12 LEU 111 HA -0.06 0.26 0.91 -0.75 4.35 4.71 2f65A12 LEU 111 HB2 -0.18 -0.12 -0.09 -0.04 1.64 1.22 2f65A12 LEU 111 HB3 -0.08 -0.04 0.10 -0.04 1.64 1.58 2f65A12 LEU 111 HG -0.06 0.10 -0.03 -0.04 1.64 1.60 2f65A12 LEU 111 HD13 -0.35 0.02 -0.12 -0.04 0.93 0.44 2f65A12 LEU 111 HD23 -0.45 -0.00 -0.00 -0.04 0.89 0.39 2f65A12 THR 112 H 0.06 0.34 -0.14 -0.55 8.28 7.98 2f65A12 THR 112 HA 0.05 0.24 1.05 -0.75 4.39 4.99 2f65A12 THR 112 HB 0.04 -0.06 -0.11 -0.04 4.32 4.15 2f65A12 THR 112 HG23 0.15 0.04 0.05 -0.04 1.22 1.41 2f65A12 VAL 113 H 0.09 0.41 0.07 -0.55 8.24 8.26 2f65A12 VAL 113 HA 0.15 -0.04 0.23 -0.75 4.13 3.71 2f65A12 VAL 113 HB 0.11 -0.07 0.30 -0.04 2.12 2.42 2f65A12 VAL 113 HG13 0.11 -0.01 0.01 -0.04 0.97 1.04 2f65A12 VAL 113 HG23 0.24 0.01 0.15 -0.04 0.95 1.31 2f65A12 PRO 114 HA 0.04 0.13 0.28 -0.51 4.44 4.37 2f65A12 PRO 114 HB2 0.03 0.05 -0.14 -0.04 2.28 2.18 2f65A12 PRO 114 HB3 0.00 0.05 -0.04 -0.04 2.02 2.00 2f65A12 PRO 114 HG2 -0.01 0.04 -0.03 -0.04 2.03 1.99 2f65A12 PRO 114 HG3 -0.04 -0.01 0.03 -0.04 2.03 1.97 2f65A12 PRO 114 HD2 0.05 0.01 -0.03 -0.04 3.68 3.67 2f65A12 PRO 114 HD3 0.05 0.06 0.19 -0.04 3.65 3.91 2f65A12 HIS 115 H 0.14 -0.18 -1.36 -0.55 8.41 6.45 2f65A12 HIS 115 HA 0.07 0.02 0.24 -0.75 4.63 4.21 2f65A12 HIS 115 HB2 0.05 0.16 0.03 -0.04 3.26 3.47 2f65A12 HIS 115 HB3 0.04 0.08 0.04 -0.04 3.20 3.32 2f65A12 HIS 115 HD2 0.01 -0.17 -0.42 -0.04 6.97 6.35 2f65A12 HIS 115 HE1 0.05 -0.04 -0.10 -0.04 7.75 7.62 2f65A12 TYR 116 H -0.45 0.20 0.02 -0.55 8.29 7.51 2f65A12 TYR 116 HA -0.16 0.15 0.82 -0.75 4.56 4.61 2f65A12 TYR 116 HB2 -0.12 -0.03 -0.02 -0.04 3.06 2.85 2f65A12 TYR 116 HB3 -0.21 0.03 0.16 -0.04 2.98 2.93 2f65A12 TYR 116 HD2 -0.07 0.00 0.00 -0.04 7.15 7.04 2f65A12 TYR 116 HE2 -0.03 0.01 -0.04 -0.04 6.85 6.75 2f65A12 ASP 117 H -0.13 0.23 0.10 -0.55 8.40 8.05 2f65A12 ASP 117 HA -0.18 0.01 0.24 -0.75 4.63 3.95 2f65A12 ASP 117 HB2 -0.30 0.31 0.52 -0.04 2.71 3.20 2f65A12 ASP 117 HB3 -0.18 -0.01 0.19 -0.04 2.70 2.66 2f65A12 MET 118 H 0.05 0.22 -0.03 -0.55 8.47 8.17 2f65A12 MET 118 HA 0.23 0.14 0.37 -0.75 4.52 4.50 2f65A12 MET 118 HB2 0.09 -0.00 -0.06 -0.04 2.15 2.14 2f65A12 MET 118 HB3 0.20 0.04 0.02 -0.04 2.03 2.26 2f65A12 MET 118 HG2 0.13 0.29 0.15 -0.04 2.63 3.15 2f65A12 MET 118 HG3 0.16 -0.02 0.12 -0.04 2.56 2.77 2f65A12 MET 118 HE3 0.04 0.12 0.13 -0.04 2.10 2.34 2f65A12 LYS 119 H 0.02 0.13 -0.09 -0.55 8.42 7.93 2f65A12 LYS 119 HA 0.01 -0.03 -0.16 -0.75 4.32 3.38 2f65A12 LYS 119 HB2 -0.00 0.20 0.05 -0.04 1.87 2.08 2f65A12 LYS 119 HB3 0.01 -0.02 0.03 -0.04 1.79 1.77 2f65A12 LYS 119 HG2 -0.01 -0.17 0.01 -0.04 1.46 1.25 2f65A12 LYS 119 HG3 -0.03 0.09 -0.23 -0.04 1.46 1.25 2f65A12 LYS 119 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2f65A12 LYS 119 HD3 -0.01 0.07 -0.02 -0.04 1.68 1.68 2f65A12 LYS 119 HE2 0.00 0.01 0.01 -0.04 2.99 2.96 2f65A12 LYS 119 HE3 0.00 0.04 0.03 -0.04 2.99 3.02 2f65A12 ASN 120 H -0.03 -0.02 -1.33 -0.55 8.53 6.60 2f65A12 ASN 120 HA -0.03 0.33 0.68 -0.75 4.76 4.99 2f65A12 ASN 120 HB2 -0.07 0.13 0.05 -0.04 2.88 2.95 2f65A12 ASN 120 HB3 -0.03 -0.01 0.20 -0.04 2.79 2.91 2f65A12 ASN 120 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.90 2f65A12 ASN 120 HD22 -0.01 0.14 0.06 -0.04 7.74 7.89 2f65A12 ARG 121 H -0.13 0.37 -0.62 -0.55 8.46 7.53 2f65A12 ARG 121 HA -1.22 0.16 0.63 -0.75 4.34 3.15 2f65A12 ARG 121 HB2 -0.13 0.04 0.11 -0.04 1.90 1.89 2f65A12 ARG 121 HB3 -0.39 -0.11 0.03 -0.04 1.80 1.28 2f65A12 ARG 121 HG2 -0.07 0.10 -0.04 -0.04 1.67 1.62 2f65A12 ARG 121 HG3 -0.03 0.26 -0.48 -0.04 1.67 1.39 2f65A12 ARG 121 HD2 0.14 -0.08 -0.15 -0.04 3.22 3.10 2f65A12 ARG 121 HD3 0.20 -0.06 -0.10 -0.04 3.22 3.22 2f65A12 GLY 122 H -0.30 0.35 -0.04 -0.55 8.43 7.89 2f65A12 GLY 122 HA2 -0.03 -0.00 0.40 -0.51 4.01 3.87 2f65A12 GLY 122 HA3 -0.07 0.03 0.29 -0.51 4.01 3.74 2f65A12 PHE 123 H -0.81 0.12 -0.74 -0.55 8.34 6.37 2f65A12 PHE 123 HA 0.12 0.11 0.55 -0.75 4.62 4.64 2f65A12 PHE 123 HB2 0.19 0.03 0.12 -0.04 3.15 3.46 2f65A12 PHE 123 HB3 -0.04 0.01 -0.01 -0.04 3.06 2.98 2f65A12 PHE 123 HD2 -0.04 -0.01 -0.18 -0.04 7.28 7.01 2f65A12 PHE 123 HE2 0.05 0.04 -0.04 -0.04 7.38 7.39 2f65A12 PHE 123 HZ 0.05 0.10 0.04 -0.04 7.32 7.47 2f65A12 MET 124 H 0.05 -0.03 -0.73 -0.55 8.47 7.20 2f65A12 MET 124 HA 0.14 0.20 0.65 -0.75 4.52 4.76 2f65A12 MET 124 HB2 -0.02 0.14 0.03 -0.04 2.15 2.27 2f65A12 MET 124 HB3 0.03 -0.07 0.02 -0.04 2.03 1.98 2f65A12 MET 124 HG2 0.41 -0.13 -0.65 -0.04 2.63 2.21 2f65A12 MET 124 HG3 0.17 0.02 -0.14 -0.04 2.56 2.57 2f65A12 MET 124 HE3 0.20 -0.03 -0.18 -0.04 2.10 2.06 2f65A12 LEU 125 H 0.05 0.37 0.15 -0.55 8.37 8.39 2f65A12 LEU 125 HA 0.11 0.16 0.55 -0.75 4.35 4.42 2f65A12 LEU 125 HB2 0.08 -0.04 -0.12 -0.04 1.64 1.53 2f65A12 LEU 125 HB3 0.14 -0.33 -0.57 -0.04 1.64 0.85 2f65A12 LEU 125 HG 0.01 0.14 -0.07 -0.04 1.64 1.69 2f65A12 LEU 125 HD13 0.05 -0.04 -0.30 -0.04 0.93 0.60 2f65A12 LEU 125 HD23 0.05 0.00 -0.08 -0.04 0.89 0.83 2f65A12 TRP 126 H 0.26 0.23 0.03 -0.55 7.97 7.94 2f65A12 TRP 126 HA 0.02 0.01 0.43 -0.75 4.62 4.33 2f65A12 TRP 126 HB2 -0.13 -0.04 0.10 -0.04 3.23 3.12 2f65A12 TRP 126 HB3 -0.11 0.38 0.23 -0.04 3.23 3.69 2f65A12 TRP 126 HD1 -0.66 0.00 -0.06 -0.04 7.22 6.47 2f65A12 TRP 126 HE1 -0.05 0.05 -0.24 -0.04 10.20 9.93 2f65A12 TRP 126 HE3 -0.15 -0.08 0.09 -0.04 7.59 7.41 2f65A12 TRP 126 HZ2 0.04 0.03 -0.05 -0.04 7.44 7.42 2f65A12 TRP 126 HZ3 0.09 0.03 -0.04 -0.04 7.13 7.18 2f65A12 TRP 126 HH2 0.06 0.04 -0.02 -0.04 7.19 7.22 2f65A12 PRO 127 HA -0.45 0.08 0.35 -0.51 4.44 3.91 2f65A12 PRO 127 HB2 -0.12 0.04 -0.13 -0.04 2.28 2.03 2f65A12 PRO 127 HB3 -0.10 0.23 0.04 -0.04 2.02 2.15 2f65A12 PRO 127 HG2 0.08 0.24 -0.27 -0.04 2.03 2.03 2f65A12 PRO 127 HG3 0.23 0.23 -0.41 -0.04 2.03 2.03 2f65A12 PRO 127 HD2 0.24 -0.22 -0.41 -0.04 3.68 3.26 2f65A12 PRO 127 HD3 0.47 0.19 -0.06 -0.04 3.65 4.21 2f65A12 LEU 128 H 0.03 0.37 -0.35 -0.55 8.37 7.87 2f65A12 LEU 128 HA 0.00 0.02 0.33 -0.75 4.35 3.95 2f65A12 LEU 128 HB2 0.06 0.08 0.10 -0.04 1.64 1.83 2f65A12 LEU 128 HB3 0.10 0.08 0.05 -0.04 1.64 1.83 2f65A12 LEU 128 HG 0.19 0.00 -0.08 -0.04 1.64 1.71 2f65A12 LEU 128 HD13 0.13 -0.02 -0.08 -0.04 0.93 0.91 2f65A12 LEU 128 HD23 0.20 0.00 -0.09 -0.04 0.89 0.97 2f65A12 PHE 129 H 0.15 0.19 -0.83 -0.55 8.34 7.30 2f65A12 PHE 129 HA 0.06 0.00 0.30 -0.75 4.62 4.22 2f65A12 PHE 129 HB2 0.19 0.04 0.22 -0.04 3.15 3.56 2f65A12 PHE 129 HB3 0.24 0.28 0.19 -0.04 3.06 3.73 2f65A12 PHE 129 HD2 0.22 -0.18 -0.03 -0.04 7.28 7.26 2f65A12 PHE 129 HE2 0.14 -0.02 0.02 -0.04 7.38 7.48 2f65A12 PHE 129 HZ 0.10 0.07 0.03 -0.04 7.32 7.47 2f65A12 GLU 130 H -0.16 0.36 -0.39 -0.55 8.60 7.86 2f65A12 GLU 130 HA -0.02 0.06 0.46 -0.75 4.29 4.03 2f65A12 GLU 130 HB2 -0.59 -0.04 0.08 -0.04 2.09 1.49 2f65A12 GLU 130 HB3 -0.26 0.16 0.12 -0.04 1.99 1.96 2f65A12 GLU 130 HG2 -0.13 -0.09 -0.04 -0.04 2.34 2.05 2f65A12 GLU 130 HG3 -0.07 0.03 -0.21 -0.04 2.34 2.04 2f65A12 ILE 131 H -0.08 0.26 -0.19 -0.55 8.25 7.69 2f65A12 ILE 131 HA -0.04 -0.01 0.30 -0.75 4.18 3.68 2f65A12 ILE 131 HB 0.01 0.14 0.10 -0.04 1.89 2.10 2f65A12 ILE 131 HG12 -0.07 0.20 -0.04 -0.04 1.49 1.54 2f65A12 ILE 131 HG13 -0.04 -0.07 -0.21 -0.04 1.21 0.85 2f65A12 ILE 131 HG23 -0.04 -0.02 -0.12 -0.04 0.93 0.71 2f65A12 ILE 131 HD13 -0.04 -0.04 -0.17 -0.04 0.88 0.58 2f65A12 ALA 132 H -0.02 0.58 -0.31 -0.55 8.40 8.10 2f65A12 ALA 132 HA -0.04 0.20 0.59 -0.75 4.34 4.33 2f65A12 ALA 132 HB3 0.09 -0.04 -0.02 -0.04 1.41 1.41 2f65A12 PRO 133 HA -1.07 -0.05 0.56 -0.51 4.44 3.37 2f65A12 PRO 133 HB2 -0.40 -0.08 0.26 -0.04 2.28 2.03 2f65A12 PRO 133 HB3 -0.65 0.15 0.19 -0.04 2.02 1.68 2f65A12 PRO 133 HG2 -0.10 -0.05 0.01 -0.04 2.03 1.85 2f65A12 PRO 133 HG3 -0.04 0.02 0.09 -0.04 2.03 2.06 2f65A12 PRO 133 HD2 -0.08 0.04 0.01 -0.04 3.68 3.61 2f65A12 PRO 133 HD3 -0.10 0.34 -0.17 -0.04 3.65 3.69 2f65A12 GLU 134 H -0.17 0.28 -0.65 -0.55 8.60 7.51 2f65A12 GLU 134 HA -0.08 0.18 0.69 -0.75 4.29 4.32 2f65A12 GLU 134 HB2 -0.03 -0.01 0.02 -0.04 2.09 2.02 2f65A12 GLU 134 HB3 -0.05 0.07 -0.18 -0.04 1.99 1.79 2f65A12 GLU 134 HG2 -0.03 0.03 -0.11 -0.04 2.34 2.19 2f65A12 GLU 134 HG3 -0.05 -0.07 -0.22 -0.04 2.34 1.95 2f65A12 LEU 135 H -0.11 0.15 0.10 -0.55 8.37 7.97 2f65A12 LEU 135 HA -0.06 0.05 0.40 -0.75 4.35 3.98 2f65A12 LEU 135 HB2 -0.31 -0.01 -0.01 -0.04 1.64 1.28 2f65A12 LEU 135 HB3 -0.19 0.04 0.11 -0.04 1.64 1.56 2f65A12 LEU 135 HG -0.12 -0.09 0.20 -0.04 1.64 1.59 2f65A12 LEU 135 HD13 -0.15 -0.03 -0.12 -0.04 0.93 0.59 2f65A12 LEU 135 HD23 -0.21 0.07 0.02 -0.04 0.89 0.73 2f65A12 VAL 136 H 0.00 0.23 0.15 -0.55 8.24 8.07 2f65A12 VAL 136 HA 0.04 0.10 0.50 -0.75 4.13 4.01 2f65A12 VAL 136 HB 0.04 0.05 0.10 -0.04 2.12 2.26 2f65A12 VAL 136 HG13 0.06 -0.02 -0.29 -0.04 0.97 0.67 2f65A12 VAL 136 HG23 0.02 0.03 -0.46 -0.04 0.95 0.51 2f65A12 PHE 137 H 0.08 0.28 -0.19 -0.55 8.34 7.95 2f65A12 PHE 137 HA -0.01 0.05 0.38 -0.75 4.62 4.30 2f65A12 PHE 137 HB2 -0.02 0.28 -0.02 -0.04 3.15 3.34 2f65A12 PHE 137 HB3 -0.03 -0.03 -0.13 -0.04 3.06 2.82 2f65A12 PHE 137 HD2 -0.01 -0.04 -0.16 -0.04 7.28 7.03 2f65A12 PHE 137 HE2 0.00 -0.10 -0.07 -0.04 7.38 7.18 2f65A12 PHE 137 HZ 0.00 -0.03 0.01 -0.04 7.32 7.26 2f65A12 PRO 138 HA -0.11 0.01 0.35 -0.51 4.44 4.18 2f65A12 PRO 138 HB2 0.01 0.21 0.14 -0.04 2.28 2.61 2f65A12 PRO 138 HB3 0.03 -0.10 -0.02 -0.04 2.02 1.89 2f65A12 PRO 138 HG2 -0.01 0.24 0.07 -0.04 2.03 2.29 2f65A12 PRO 138 HG3 -0.05 0.01 0.03 -0.04 2.03 1.97 2f65A12 PRO 138 HD2 0.06 -0.13 -0.03 -0.04 3.68 3.53 2f65A12 PRO 138 HD3 0.13 0.09 -0.01 -0.04 3.65 3.81 2f65A12 ASP 139 H -0.23 0.44 0.52 -0.55 8.40 8.57 2f65A12 ASP 139 HA -0.09 -0.01 0.32 -0.75 4.63 4.10 2f65A12 ASP 139 HB2 -0.02 -0.04 -0.06 -0.04 2.71 2.55 2f65A12 ASP 139 HB3 -0.01 0.24 0.48 -0.04 2.70 3.38 2f65A12 GLY 140 H -0.15 0.48 -0.06 -0.55 8.43 8.15 2f65A12 GLY 140 HA2 -0.00 -0.00 0.15 -0.51 4.01 3.64 2f65A12 GLY 140 HA3 -0.02 0.04 0.31 -0.51 4.01 3.82 2f65A12 GLU 141 H 0.00 0.10 -0.64 -0.55 8.60 7.52 2f65A12 GLU 141 HA 0.05 0.03 0.49 -0.75 4.29 4.10 2f65A12 GLU 141 HB2 0.03 0.09 -0.17 -0.04 2.09 2.00 2f65A12 GLU 141 HB3 0.05 -0.17 -0.11 -0.04 1.99 1.72 2f65A12 GLU 141 HG2 0.02 0.07 -0.03 -0.04 2.34 2.36 2f65A12 GLU 141 HG3 0.01 0.28 -0.53 -0.04 2.34 2.06 2f65A12 MET 142 H 0.10 0.05 -0.01 -0.55 8.47 8.06 2f65A12 MET 142 HA 0.04 0.52 0.50 -0.75 4.52 4.81 2f65A12 MET 142 HB2 0.34 -0.20 0.03 -0.04 2.15 2.28 2f65A12 MET 142 HB3 0.08 -0.07 0.18 -0.04 2.03 2.18 2f65A12 MET 142 HG2 0.01 0.20 -0.35 -0.04 2.63 2.45 2f65A12 MET 142 HG3 0.11 -0.08 -0.03 -0.04 2.56 2.52 2f65A12 MET 142 HE3 0.04 0.04 -0.09 -0.04 2.10 2.05 2f65A12 LEU 143 H 0.24 0.12 0.10 -0.55 8.37 8.29 2f65A12 LEU 143 HA 0.11 0.27 0.58 -0.75 4.35 4.56 2f65A12 LEU 143 HB2 0.36 -0.07 0.17 -0.04 1.64 2.06 2f65A12 LEU 143 HB3 0.15 -0.09 0.10 -0.04 1.64 1.76 2f65A12 LEU 143 HG 0.07 -0.04 0.04 -0.04 1.64 1.67 2f65A12 LEU 143 HD13 0.11 0.05 -0.24 -0.04 0.93 0.81 2f65A12 LEU 143 HD23 0.02 0.02 -0.08 -0.04 0.89 0.81 2f65A12 ARG 144 H 0.54 0.22 0.01 -0.55 8.46 8.67 2f65A12 ARG 144 HA 0.07 -0.03 0.27 -0.75 4.34 3.90 2f65A12 ARG 144 HB2 -0.17 0.07 0.03 -0.04 1.90 1.78 2f65A12 ARG 144 HB3 -0.85 0.02 0.09 -0.04 1.80 1.02 2f65A12 ARG 144 HG2 -0.23 0.00 -0.25 -0.04 1.67 1.16 2f65A12 ARG 144 HG3 -0.17 -0.08 -0.00 -0.04 1.67 1.37 2f65A12 ARG 144 HD2 -0.67 0.30 0.10 -0.04 3.22 2.91 2f65A12 ARG 144 HD3 -0.37 -0.03 0.05 -0.04 3.22 2.84 2f65A12 GLN 145 H 0.13 0.13 -0.16 -0.55 8.47 8.03 2f65A12 GLN 145 HA 0.08 0.07 0.25 -0.75 4.36 4.01 2f65A12 GLN 145 HB2 0.04 0.09 -0.02 -0.04 2.15 2.21 2f65A12 GLN 145 HB3 0.11 0.02 0.04 -0.04 2.02 2.15 2f65A12 GLN 145 HG2 0.07 0.14 -0.26 -0.04 2.40 2.30 2f65A12 GLN 145 HG3 0.09 0.05 -0.05 -0.04 2.39 2.44 2f65A12 GLN 145 HE21 0.48 -0.10 -0.08 -0.04 6.97 7.24 2f65A12 GLN 145 HE22 0.28 0.15 -0.03 -0.04 7.69 8.06 2f65A12 ILE 146 H 0.08 0.17 -0.81 -0.55 8.25 7.13 2f65A12 ILE 146 HA 0.02 0.09 0.39 -0.75 4.18 3.93 2f65A12 ILE 146 HB 0.04 -0.05 -0.13 -0.04 1.89 1.70 2f65A12 ILE 146 HG12 0.05 -0.09 -0.16 -0.04 1.49 1.24 2f65A12 ILE 146 HG13 0.08 0.05 -0.21 -0.04 1.21 1.09 2f65A12 ILE 146 HG23 0.02 -0.02 0.03 -0.04 0.93 0.92 2f65A12 ILE 146 HD13 0.05 -0.01 0.04 -0.04 0.88 0.93 2f65A12 LEU 147 H 0.05 0.32 -0.05 -0.55 8.37 8.14 2f65A12 LEU 147 HA 0.01 0.35 0.55 -0.75 4.35 4.51 2f65A12 LEU 147 HB2 -0.01 -0.16 -0.06 -0.04 1.64 1.36 2f65A12 LEU 147 HB3 0.02 0.09 -0.08 -0.04 1.64 1.63 2f65A12 LEU 147 HG 0.03 0.13 0.22 -0.04 1.64 1.99 2f65A12 LEU 147 HD13 -0.00 -0.02 -0.25 -0.04 0.93 0.61 2f65A12 LEU 147 HD23 0.12 -0.04 -0.02 -0.04 0.89 0.91 2f65A12 HIS 148 H 0.08 0.89 0.05 -0.55 8.41 8.89 2f65A12 HIS 148 HA -0.08 -0.07 0.03 -0.75 4.63 3.77 2f65A12 HIS 148 HB2 -0.16 -0.08 -0.08 -0.04 3.26 2.90 2f65A12 HIS 148 HB3 -0.08 0.02 -0.11 -0.04 3.20 2.98 2f65A12 HIS 148 HD2 -0.11 -0.08 -0.06 -0.04 6.97 6.68 2f65A12 HIS 148 HE1 -0.09 -0.01 0.02 -0.04 7.75 7.62 2f65A12 THR 149 H 0.00 0.11 -1.00 -0.55 8.28 6.84 2f65A12 THR 149 HA -0.12 0.14 0.79 -0.75 4.39 4.45 2f65A12 THR 149 HB -0.14 -0.05 -0.00 -0.04 4.32 4.09 2f65A12 THR 149 HG23 -0.03 0.01 0.02 -0.04 1.22 1.18 2f65A12 ARG 150 H -0.00 0.19 -0.04 -0.55 8.46 8.05 2f65A12 ARG 150 HA -0.02 0.15 0.94 -0.75 4.34 4.65 2f65A12 ARG 150 HB2 -0.01 0.09 0.17 -0.04 1.90 2.11 2f65A12 ARG 150 HB3 -0.01 -0.12 0.13 -0.04 1.80 1.76 2f65A12 ARG 150 HG2 -0.02 0.05 -0.08 -0.04 1.67 1.58 2f65A12 ARG 150 HG3 -0.01 -0.13 -0.00 -0.04 1.67 1.49 2f65A12 ARG 150 HD2 -0.03 0.28 -0.22 -0.04 3.22 3.21 2f65A12 ARG 150 HD3 -0.02 -0.06 -0.09 -0.04 3.22 3.01 2f65A12 ALA 151 H 0.02 0.35 -0.28 -0.55 8.40 7.95 2f65A12 ALA 151 HA 0.07 0.12 0.65 -0.75 4.34 4.42 2f65A12 ALA 151 HB3 0.12 -0.04 0.05 -0.04 1.41 1.50 2f65A12 PHE 152 H 0.26 -0.06 -0.10 -0.55 8.34 7.89 2f65A12 PHE 152 HA -0.03 0.32 0.92 -0.75 4.62 5.08 2f65A12 PHE 152 HB2 -0.08 -0.13 0.09 -0.04 3.15 2.99 2f65A12 PHE 152 HB3 -0.09 -0.02 0.09 -0.04 3.06 3.00 2f65A12 PHE 152 HD2 -0.01 -0.12 -0.19 -0.04 7.28 6.92 2f65A12 PHE 152 HE2 0.08 0.04 -0.05 -0.04 7.38 7.41 2f65A12 PHE 152 HZ 0.10 0.04 -0.03 -0.04 7.32 7.38 2f65A12 ASP 153 H 0.04 -0.05 0.04 -0.55 8.40 7.88 2f65A12 ASP 153 HA -0.16 0.07 0.48 -0.75 4.63 4.26 2f65A12 ASP 153 HB2 -0.33 -0.01 0.04 -0.04 2.71 2.37 2f65A12 ASP 153 HB3 0.01 0.33 0.01 -0.04 2.70 3.01 2f65A12 LYS 154 H -0.26 0.11 -0.00 -0.55 8.42 7.72 2f65A12 LYS 154 HA -1.39 -0.04 0.45 -0.75 4.32 2.59 2f65A12 LYS 154 HB2 -0.90 0.23 -0.05 -0.04 1.87 1.12 2f65A12 LYS 154 HB3 -0.54 -0.01 0.04 -0.04 1.79 1.24 2f65A12 LYS 154 HG2 -2.71 -0.06 0.05 -0.04 1.46 -1.30 2f65A12 LYS 154 HG3 -1.03 -0.01 0.03 -0.04 1.46 0.40 2f65A12 LYS 154 HD2 -0.34 0.41 -0.26 -0.04 1.69 1.46 2f65A12 LYS 154 HD3 -0.10 -0.07 -0.02 -0.04 1.68 1.45 2f65A12 LYS 154 HE2 -0.27 -0.05 0.03 -0.04 2.99 2.66 2f65A12 LYS 154 HE3 -0.11 -0.02 0.00 -0.04 2.99 2.82 2f65A12 LEU 155 H -0.57 0.04 0.06 -0.55 8.37 7.36 2f65A12 LEU 155 HA -0.11 0.12 0.41 -0.75 4.35 4.01 2f65A12 LEU 155 HB2 -0.56 -0.02 -0.03 -0.04 1.64 0.99 2f65A12 LEU 155 HB3 -0.13 0.01 0.17 -0.04 1.64 1.65 2f65A12 LEU 155 HG -0.41 -0.11 -0.04 -0.04 1.64 1.05 2f65A12 LEU 155 HD13 -0.25 0.04 -0.06 -0.04 0.93 0.61 2f65A12 LEU 155 HD23 -0.37 0.00 -0.01 -0.04 0.89 0.47 2f65A12 ASN 156 H 0.09 0.17 0.16 -0.55 8.53 8.41 2f65A12 ASN 156 HA 0.18 0.23 0.97 -0.75 4.76 5.38 2f65A12 ASN 156 HB2 0.07 0.08 -0.05 -0.04 2.88 2.94 2f65A12 ASN 156 HB3 0.04 0.09 -0.05 -0.04 2.79 2.83 2f65A12 ASN 156 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 2f65A12 ASN 156 HD22 0.01 0.05 -0.02 -0.04 7.74 7.74 2f65A12 LYS 157 H 0.27 0.20 0.03 -0.55 8.42 8.37 2f65A12 LYS 157 HA 0.37 -0.03 0.25 -0.75 4.32 4.16 2f65A12 LYS 157 HB2 0.18 0.02 0.16 -0.04 1.87 2.18 2f65A12 LYS 157 HB3 0.21 0.09 -0.01 -0.04 1.79 2.03 2f65A12 LYS 157 HG2 0.27 -0.06 -0.20 -0.04 1.46 1.43 2f65A12 LYS 157 HG3 0.30 0.01 0.00 -0.04 1.46 1.73 2f65A12 LYS 157 HD2 0.14 0.05 0.02 -0.04 1.69 1.86 2f65A12 LYS 157 HD3 0.13 -0.05 0.01 -0.04 1.68 1.72 2f65A12 LYS 157 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.86 2f65A12 LYS 157 HE3 0.15 0.04 -0.02 -0.04 2.99 3.13 2f65A12 TRP 158 H 0.41 -0.01 0.45 -0.55 7.97 8.27 2f65A12 TRP 158 HA -0.01 0.02 0.16 -0.75 4.62 4.03 2f65A12 TRP 158 HB2 0.06 0.08 0.01 -0.04 3.23 3.33 2f65A12 TRP 158 HB3 0.03 0.01 -0.08 -0.04 3.23 3.15 2f65A12 TRP 158 HD1 -0.01 -0.02 0.00 -0.04 7.22 7.16 2f65A12 TRP 158 HE1 -0.00 -0.02 0.01 -0.04 10.20 10.15 2f65A12 TRP 158 HE3 -0.23 -0.03 0.01 -0.04 7.59 7.30 2f65A12 TRP 158 HZ2 0.00 -0.02 0.01 -0.04 7.44 7.40 2f65A12 TRP 158 HZ3 -1.18 -0.02 -0.00 -0.04 7.13 5.89 2f65A12 TRP 158 HH2 -0.15 -0.01 0.00 -0.04 7.19 6.99