============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 23 0.840 -2.570 -6.431 8.551 -99.200 -91.000 PHE 28 1.000 -2.463 7.333 14.256 -99.200 -91.000 TYR 32 0.840 4.485 15.230 8.310 -99.200 -91.000 PHE 37 1.000 10.614 -1.117 -0.980 -99.200 -91.000 TYR 40 0.840 6.724 -2.182 7.246 -99.200 -91.000 TYR 51 0.840 0.623 -20.311 3.193 -99.200 -91.000 PHE 56 1.000 7.142 -6.604 -0.946 -99.200 -91.000 TYR 64 0.840 9.804 5.051 -4.473 -99.200 -91.000 TYR 72 0.840 4.797 -1.540 -8.358 -99.200 -91.000 PHE 78 1.000 -0.497 -4.622 -8.737 -99.200 -91.000 PHE 82 1.000 -12.059 4.988 -2.742 -99.200 -91.000 PHE 90 1.000 -16.458 6.559 -7.233 -99.200 -91.000 TRP 97 1.040 -5.992 6.532 -7.571 -99.200 -91.000 TRP6 97 1.020 -5.084 6.495 -5.395 -99.200 -91.000 HIS 103 0.900 -1.145 1.839 -19.836 -99.200 -91.000 HIS 104 0.900 4.703 -1.434 -16.365 -99.200 -91.000 PHE 110 1.000 -5.644 -5.484 -11.335 -99.200 -91.000 TYR 154 0.840 -15.714 -0.857 -1.079 -99.200 -91.000 PHE 169 1.000 -2.885 -4.834 5.520 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ceeA19 MET 1 HA -0.18 -0.02 0.21 -0.75 4.52 3.77 1ceeA19 MET 1 HB2 -0.11 0.02 -0.04 -0.04 2.15 1.99 1ceeA19 MET 1 HB3 -0.07 -0.01 0.05 -0.04 2.03 1.95 1ceeA19 MET 1 HG2 -0.06 -0.01 0.03 -0.04 2.63 2.55 1ceeA19 MET 1 HG3 -0.05 -0.01 -0.12 -0.04 2.56 2.34 1ceeA19 MET 1 HE3 -0.02 -0.00 -0.04 -0.04 2.10 2.00 1ceeA19 GLN 2 H -0.46 0.17 0.15 -0.55 8.47 7.79 1ceeA19 GLN 2 HA -0.16 0.23 0.96 -0.75 4.36 4.64 1ceeA19 GLN 2 HB2 -1.26 -0.01 0.01 -0.04 2.15 0.85 1ceeA19 GLN 2 HB3 -0.27 -0.06 -0.09 -0.04 2.02 1.56 1ceeA19 GLN 2 HG2 0.02 -0.02 -0.06 -0.04 2.40 2.30 1ceeA19 GLN 2 HG3 -0.02 -0.00 0.03 -0.04 2.39 2.36 1ceeA19 GLN 2 HE21 -0.03 -0.07 0.05 -0.04 6.97 6.88 1ceeA19 GLN 2 HE22 -0.04 0.02 0.01 -0.04 7.69 7.64 1ceeA19 THR 3 H -0.03 0.28 0.16 -0.55 8.28 8.14 1ceeA19 THR 3 HA 0.04 0.22 0.93 -0.75 4.39 4.82 1ceeA19 THR 3 HB 0.02 -0.01 0.01 -0.04 4.32 4.30 1ceeA19 THR 3 HG23 0.09 -0.01 -0.04 -0.04 1.22 1.21 1ceeA19 ILE 4 H 0.11 0.30 0.32 -0.55 8.25 8.42 1ceeA19 ILE 4 HA 0.06 0.22 0.81 -0.75 4.18 4.52 1ceeA19 ILE 4 HB 0.12 -0.16 0.22 -0.04 1.89 2.04 1ceeA19 ILE 4 HG12 0.10 0.01 -0.00 -0.04 1.49 1.55 1ceeA19 ILE 4 HG13 0.11 0.12 -0.13 -0.04 1.21 1.27 1ceeA19 ILE 4 HG23 0.07 -0.01 -0.08 -0.04 0.93 0.87 1ceeA19 ILE 4 HD13 0.17 -0.02 -0.11 -0.04 0.88 0.88 1ceeA19 LYS 5 H 0.01 0.23 0.14 -0.55 8.42 8.25 1ceeA19 LYS 5 HA 0.00 0.21 0.73 -0.75 4.32 4.51 1ceeA19 LYS 5 HB2 -0.11 -0.23 0.35 -0.04 1.87 1.85 1ceeA19 LYS 5 HB3 -0.17 -0.01 -0.06 -0.04 1.79 1.52 1ceeA19 LYS 5 HG2 -0.01 -0.11 0.02 -0.04 1.46 1.32 1ceeA19 LYS 5 HG3 -0.05 0.37 0.04 -0.04 1.46 1.78 1ceeA19 LYS 5 HD2 -0.09 -0.07 -0.20 -0.04 1.69 1.29 1ceeA19 LYS 5 HD3 -0.01 -0.04 -0.23 -0.04 1.68 1.35 1ceeA19 LYS 5 HE2 -0.02 0.11 -0.02 -0.04 2.99 3.02 1ceeA19 LYS 5 HE3 -0.01 -0.05 -0.09 -0.04 2.99 2.80 1ceeA19 CYS 6 H 0.16 0.34 -0.29 -0.55 8.50 8.16 1ceeA19 CYS 6 HA 0.03 0.03 0.58 -0.75 4.58 4.48 1ceeA19 CYS 6 HB2 0.19 0.03 0.08 -0.04 2.97 3.22 1ceeA19 CYS 6 HB3 0.23 -0.05 -0.02 -0.04 2.97 3.09 1ceeA19 VAL 7 H 0.00 0.29 0.25 -0.55 8.24 8.23 1ceeA19 VAL 7 HA 0.30 0.23 1.04 -0.75 4.13 4.94 1ceeA19 VAL 7 HB 0.12 0.02 0.06 -0.04 2.12 2.28 1ceeA19 VAL 7 HG13 0.37 0.08 -0.08 -0.04 0.97 1.30 1ceeA19 VAL 7 HG23 -0.10 0.06 -0.33 -0.04 0.95 0.54 1ceeA19 VAL 8 H 0.27 0.55 0.33 -0.55 8.24 8.85 1ceeA19 VAL 8 HA 0.22 0.05 0.86 -0.75 4.13 4.50 1ceeA19 VAL 8 HB 0.20 -0.13 0.24 -0.04 2.12 2.39 1ceeA19 VAL 8 HG13 0.18 0.01 0.01 -0.04 0.97 1.12 1ceeA19 VAL 8 HG23 0.19 0.04 0.05 -0.04 0.95 1.19 1ceeA19 VAL 9 H 0.26 0.93 0.43 -0.55 8.24 9.31 1ceeA19 VAL 9 HA 0.22 0.21 0.96 -0.75 4.13 4.76 1ceeA19 VAL 9 HB 0.11 0.02 -0.09 -0.04 2.12 2.12 1ceeA19 VAL 9 HG13 0.20 0.03 -0.15 -0.04 0.97 1.01 1ceeA19 VAL 9 HG23 0.31 0.01 -0.26 -0.04 0.95 0.97 1ceeA19 GLY 10 H 0.01 0.32 0.11 -0.55 8.43 8.32 1ceeA19 GLY 10 HA2 -0.58 0.02 0.31 -0.51 4.01 3.25 1ceeA19 GLY 10 HA3 0.07 0.04 0.47 -0.51 4.01 4.09 1ceeA19 ASP 11 H -2.17 0.19 -0.00 -0.55 8.40 5.87 1ceeA19 ASP 11 HA -0.31 0.12 0.87 -0.75 4.63 4.56 1ceeA19 ASP 11 HB2 -0.51 0.01 0.09 -0.04 2.71 2.27 1ceeA19 ASP 11 HB3 -0.25 -0.05 -0.04 -0.04 2.70 2.32 1ceeA19 GLY 12 H -0.13 0.21 -0.04 -0.55 8.43 7.93 1ceeA19 GLY 12 HA2 0.01 0.06 0.29 -0.51 4.01 3.85 1ceeA19 GLY 12 HA3 0.12 0.11 0.70 -0.51 4.01 4.43 1ceeA19 ALA 13 H 0.24 0.27 0.09 -0.55 8.40 8.45 1ceeA19 ALA 13 HA 0.09 0.07 0.65 -0.75 4.34 4.39 1ceeA19 ALA 13 HB3 0.07 0.03 -0.08 -0.04 1.41 1.38 1ceeA19 VAL 14 H 0.08 0.13 -0.05 -0.55 8.24 7.85 1ceeA19 VAL 14 HA 0.05 0.13 0.40 -0.75 4.13 3.96 1ceeA19 VAL 14 HB 0.06 -0.12 -0.07 -0.04 2.12 1.95 1ceeA19 VAL 14 HG13 0.09 0.03 -0.29 -0.04 0.97 0.75 1ceeA19 VAL 14 HG23 0.23 0.01 -0.18 -0.04 0.95 0.97 1ceeA19 GLY 15 H 0.06 0.17 0.01 -0.55 8.43 8.13 1ceeA19 GLY 15 HA2 0.01 0.11 0.40 -0.51 4.01 4.02 1ceeA19 GLY 15 HA3 0.02 0.08 0.40 -0.51 4.01 4.00 1ceeA19 LYS 16 H 0.06 0.19 0.12 -0.55 8.42 8.24 1ceeA19 LYS 16 HA 0.06 0.16 0.53 -0.75 4.32 4.31 1ceeA19 LYS 16 HB2 0.11 0.12 0.05 -0.04 1.87 2.11 1ceeA19 LYS 16 HB3 0.11 0.01 0.05 -0.04 1.79 1.93 1ceeA19 LYS 16 HG2 0.08 -0.05 -0.14 -0.04 1.46 1.32 1ceeA19 LYS 16 HG3 0.12 0.15 -0.05 -0.04 1.46 1.64 1ceeA19 LYS 16 HD2 0.11 -0.25 0.03 -0.04 1.69 1.54 1ceeA19 LYS 16 HD3 0.07 0.04 -0.03 -0.04 1.68 1.72 1ceeA19 LYS 16 HE2 0.12 0.22 -0.11 -0.04 2.99 3.17 1ceeA19 LYS 16 HE3 0.19 0.02 -0.11 -0.04 2.99 3.05 1ceeA19 THR 17 H 0.03 0.06 -0.07 -0.55 8.28 7.76 1ceeA19 THR 17 HA 0.07 0.21 0.52 -0.75 4.39 4.44 1ceeA19 THR 17 HB -0.02 0.01 -0.03 -0.04 4.32 4.24 1ceeA19 THR 17 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1ceeA19 CYS 18 H -0.03 -0.02 -0.35 -0.55 8.50 7.56 1ceeA19 CYS 18 HA -0.16 0.20 0.46 -0.75 4.58 4.31 1ceeA19 CYS 18 HB2 -0.10 -0.09 0.05 -0.04 2.97 2.79 1ceeA19 CYS 18 HB3 -0.11 -0.01 -0.08 -0.04 2.97 2.73 1ceeA19 LEU 19 H 0.02 0.15 -0.40 -0.55 8.37 7.60 1ceeA19 LEU 19 HA 0.08 0.12 0.52 -0.75 4.35 4.31 1ceeA19 LEU 19 HB2 0.08 -0.13 -0.09 -0.04 1.64 1.45 1ceeA19 LEU 19 HB3 0.05 0.15 0.08 -0.04 1.64 1.87 1ceeA19 LEU 19 HG 0.32 0.06 -0.45 -0.04 1.64 1.53 1ceeA19 LEU 19 HD13 -0.11 -0.02 -0.15 -0.04 0.93 0.61 1ceeA19 LEU 19 HD23 0.09 0.01 -0.01 -0.04 0.89 0.93 1ceeA19 LEU 20 H 0.10 0.28 -0.23 -0.55 8.37 7.97 1ceeA19 LEU 20 HA 0.21 0.07 0.30 -0.75 4.35 4.17 1ceeA19 LEU 20 HB2 0.08 0.02 0.13 -0.04 1.64 1.83 1ceeA19 LEU 20 HB3 0.04 0.04 -0.07 -0.04 1.64 1.62 1ceeA19 LEU 20 HG 0.23 0.11 0.10 -0.04 1.64 2.04 1ceeA19 LEU 20 HD13 0.20 -0.02 -0.13 -0.04 0.93 0.94 1ceeA19 LEU 20 HD23 0.32 0.00 -0.06 -0.04 0.89 1.11 1ceeA19 ILE 21 H -0.06 0.26 -0.40 -0.55 8.25 7.50 1ceeA19 ILE 21 HA -0.29 0.09 0.44 -0.75 4.18 3.66 1ceeA19 ILE 21 HB -0.11 0.11 0.11 -0.04 1.89 1.97 1ceeA19 ILE 21 HG12 -0.08 0.13 0.10 -0.04 1.49 1.60 1ceeA19 ILE 21 HG13 -0.08 -0.03 0.05 -0.04 1.21 1.10 1ceeA19 ILE 21 HG23 -0.10 0.04 -0.02 -0.04 0.93 0.81 1ceeA19 ILE 21 HD13 -0.19 -0.01 -0.03 -0.04 0.88 0.61 1ceeA19 SER 22 H -0.01 0.23 -0.28 -0.55 8.46 7.85 1ceeA19 SER 22 HA 0.00 -0.13 0.45 -0.75 4.49 4.06 1ceeA19 SER 22 HB2 0.09 -0.01 -0.04 -0.04 3.95 3.95 1ceeA19 SER 22 HB3 0.05 0.14 -0.11 -0.04 3.93 3.97 1ceeA19 TYR 23 H 0.07 0.29 -0.63 -0.55 8.29 7.47 1ceeA19 TYR 23 HA -0.01 0.08 0.62 -0.75 4.56 4.49 1ceeA19 TYR 23 HB2 0.19 -0.07 -0.09 -0.04 3.06 3.05 1ceeA19 TYR 23 HB3 -0.24 0.11 0.03 -0.04 2.98 2.85 1ceeA19 TYR 23 HD2 -0.55 -0.02 -0.07 -0.04 7.15 6.47 1ceeA19 TYR 23 HE2 -0.35 -0.02 0.00 -0.04 6.85 6.44 1ceeA19 THR 24 H -0.15 0.17 -0.18 -0.55 8.28 7.57 1ceeA19 THR 24 HA -0.39 0.20 0.87 -0.75 4.39 4.33 1ceeA19 THR 24 HB -0.23 0.00 0.05 -0.04 4.32 4.10 1ceeA19 THR 24 HG23 -0.31 0.06 -0.10 -0.04 1.22 0.84 1ceeA19 THR 25 H -0.13 0.29 0.14 -0.55 8.28 8.03 1ceeA19 THR 25 HA -0.08 0.25 0.90 -0.75 4.39 4.70 1ceeA19 THR 25 HB -0.06 -0.00 0.13 -0.04 4.32 4.35 1ceeA19 THR 25 HG23 -0.11 0.02 -0.11 -0.04 1.22 0.99 1ceeA19 ASN 26 H -0.05 0.02 -0.26 -0.55 8.53 7.70 1ceeA19 ASN 26 HA 0.02 0.28 0.36 -0.75 4.76 4.67 1ceeA19 ASN 26 HB2 -0.02 -0.02 -0.23 -0.04 2.88 2.57 1ceeA19 ASN 26 HB3 -0.01 0.16 0.03 -0.04 2.79 2.93 1ceeA19 ASN 26 HD21 -0.00 0.02 -0.01 -0.04 7.03 6.99 1ceeA19 ASN 26 HD22 0.01 -0.04 0.01 -0.04 7.74 7.68 1ceeA19 LYS 27 H -0.01 0.03 -0.49 -0.55 8.42 7.39 1ceeA19 LYS 27 HA 0.05 0.18 0.90 -0.75 4.32 4.70 1ceeA19 LYS 27 HB2 -0.01 0.10 -0.13 -0.04 1.87 1.78 1ceeA19 LYS 27 HB3 -0.01 -0.07 -0.12 -0.04 1.79 1.55 1ceeA19 LYS 27 HG2 0.03 0.05 0.01 -0.04 1.46 1.50 1ceeA19 LYS 27 HG3 0.01 -0.02 -0.06 -0.04 1.46 1.35 1ceeA19 LYS 27 HD2 0.02 -0.06 -0.14 -0.04 1.69 1.48 1ceeA19 LYS 27 HD3 0.05 0.01 -0.49 -0.04 1.68 1.20 1ceeA19 LYS 27 HE2 0.10 0.08 0.02 -0.04 2.99 3.15 1ceeA19 LYS 27 HE3 0.04 -0.01 0.00 -0.04 2.99 2.99 1ceeA19 PHE 28 H 0.18 0.19 0.10 -0.55 8.34 8.26 1ceeA19 PHE 28 HA 0.00 0.09 0.64 -0.75 4.62 4.59 1ceeA19 PHE 28 HB2 0.01 0.07 0.13 -0.04 3.15 3.32 1ceeA19 PHE 28 HB3 0.00 -0.01 0.23 -0.04 3.06 3.24 1ceeA19 PHE 28 HD2 0.01 0.13 -0.10 -0.04 7.28 7.28 1ceeA19 PHE 28 HE2 0.01 -0.10 -0.06 -0.04 7.38 7.19 1ceeA19 PHE 28 HZ 0.01 -0.07 -0.04 -0.04 7.32 7.18 1ceeA19 PRO 29 HA -0.04 0.07 0.29 -0.51 4.44 4.25 1ceeA19 PRO 29 HB2 -0.14 -0.04 0.10 -0.04 2.28 2.15 1ceeA19 PRO 29 HB3 -0.10 0.05 0.11 -0.04 2.02 2.04 1ceeA19 PRO 29 HG2 -0.42 -0.04 0.00 -0.04 2.03 1.53 1ceeA19 PRO 29 HG3 -0.19 0.02 0.10 -0.04 2.03 1.91 1ceeA19 PRO 29 HD2 -0.49 0.05 0.31 -0.04 3.68 3.52 1ceeA19 PRO 29 HD3 -0.15 0.31 0.28 -0.04 3.65 4.04 1ceeA19 SER 30 H -0.04 -0.03 0.16 -0.55 8.46 8.01 1ceeA19 SER 30 HA 0.06 0.07 0.45 -0.75 4.49 4.32 1ceeA19 SER 30 HB2 0.11 0.11 -0.36 -0.04 3.95 3.76 1ceeA19 SER 30 HB3 0.08 -0.04 -0.06 -0.04 3.93 3.86 1ceeA19 GLU 31 H 0.02 -0.05 0.16 -0.55 8.60 8.19 1ceeA19 GLU 31 HA 0.09 0.05 0.34 -0.75 4.29 4.01 1ceeA19 GLU 31 HB2 0.03 -0.05 0.16 -0.04 2.09 2.19 1ceeA19 GLU 31 HB3 0.03 0.11 -0.02 -0.04 1.99 2.07 1ceeA19 GLU 31 HG2 0.07 -0.16 0.14 -0.04 2.34 2.35 1ceeA19 GLU 31 HG3 0.04 0.00 0.07 -0.04 2.34 2.41 1ceeA19 TYR 32 H 0.16 0.08 0.13 -0.55 8.29 8.11 1ceeA19 TYR 32 HA 0.01 0.22 0.85 -0.75 4.56 4.88 1ceeA19 TYR 32 HB2 0.01 0.01 0.09 -0.04 3.06 3.14 1ceeA19 TYR 32 HB3 0.01 0.02 0.12 -0.04 2.98 3.09 1ceeA19 TYR 32 HD2 0.02 0.02 0.02 -0.04 7.15 7.16 1ceeA19 TYR 32 HE2 0.02 0.01 0.01 -0.04 6.85 6.85 1ceeA19 VAL 33 H 0.24 0.08 0.12 -0.55 8.24 8.14 1ceeA19 VAL 33 HA 0.07 0.01 0.33 -0.75 4.13 3.79 1ceeA19 VAL 33 HB 0.06 0.11 0.12 -0.04 2.12 2.37 1ceeA19 VAL 33 HG13 0.06 -0.00 0.06 -0.04 0.97 1.04 1ceeA19 VAL 33 HG23 0.13 -0.01 -0.15 -0.04 0.95 0.88 1ceeA19 PRO 34 HA -0.01 0.22 0.48 -0.51 4.44 4.62 1ceeA19 PRO 34 HB2 -0.05 -0.16 0.00 -0.04 2.28 2.04 1ceeA19 PRO 34 HB3 -0.06 0.13 -0.15 -0.04 2.02 1.89 1ceeA19 PRO 34 HG2 -0.11 -0.06 -0.20 -0.04 2.03 1.61 1ceeA19 PRO 34 HG3 -0.19 0.09 -0.12 -0.04 2.03 1.77 1ceeA19 PRO 34 HD2 -0.13 0.04 0.02 -0.04 3.68 3.57 1ceeA19 PRO 34 HD3 -0.22 -0.05 -0.27 -0.04 3.65 3.07 1ceeA19 THR 35 H 0.00 0.10 0.05 -0.55 8.28 7.88 1ceeA19 THR 35 HA 0.02 -0.01 0.21 -0.75 4.39 3.85 1ceeA19 THR 35 HB -0.03 0.19 0.23 -0.04 4.32 4.66 1ceeA19 THR 35 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.11 1ceeA19 VAL 36 H -0.06 0.09 -0.02 -0.55 8.24 7.71 1ceeA19 VAL 36 HA -0.19 -0.08 0.34 -0.75 4.13 3.44 1ceeA19 VAL 36 HB 0.11 0.11 0.33 -0.04 2.12 2.64 1ceeA19 VAL 36 HG13 0.26 -0.01 -0.07 -0.04 0.97 1.11 1ceeA19 VAL 36 HG23 0.03 0.01 -0.42 -0.04 0.95 0.53 1ceeA19 PHE 37 H 0.13 0.47 -0.10 -0.55 8.34 8.28 1ceeA19 PHE 37 HA 0.08 0.31 0.37 -0.75 4.62 4.62 1ceeA19 PHE 37 HB2 0.32 0.15 0.03 -0.04 3.15 3.61 1ceeA19 PHE 37 HB3 0.12 -0.07 0.02 -0.04 3.06 3.09 1ceeA19 PHE 37 HD2 0.07 0.12 0.10 -0.04 7.28 7.53 1ceeA19 PHE 37 HE2 0.13 0.00 -0.02 -0.04 7.38 7.45 1ceeA19 PHE 37 HZ 0.17 0.02 -0.04 -0.04 7.32 7.43 1ceeA19 ASP 38 H -0.21 0.08 0.03 -0.55 8.40 7.75 1ceeA19 ASP 38 HA -0.45 0.20 0.93 -0.75 4.63 4.56 1ceeA19 ASP 38 HB2 -0.22 -0.06 0.06 -0.04 2.71 2.44 1ceeA19 ASP 38 HB3 -0.39 0.06 0.00 -0.04 2.70 2.34 1ceeA19 ASN 39 H -0.68 0.19 0.16 -0.55 8.53 7.65 1ceeA19 ASN 39 HA -0.82 0.34 1.05 -0.75 4.76 4.58 1ceeA19 ASN 39 HB2 -0.60 -0.02 0.05 -0.04 2.88 2.27 1ceeA19 ASN 39 HB3 -0.36 -0.03 0.12 -0.04 2.79 2.47 1ceeA19 ASN 39 HD21 -0.04 0.02 -0.04 -0.04 7.03 6.93 1ceeA19 ASN 39 HD22 0.06 -0.03 -0.03 -0.04 7.74 7.69 1ceeA19 TYR 40 H -0.47 0.55 0.31 -0.55 8.29 8.14 1ceeA19 TYR 40 HA -0.15 0.20 0.93 -0.75 4.56 4.78 1ceeA19 TYR 40 HB2 -0.13 -0.03 -0.06 -0.04 3.06 2.80 1ceeA19 TYR 40 HB3 -0.11 -0.00 0.06 -0.04 2.98 2.88 1ceeA19 TYR 40 HD2 -0.10 0.03 -0.12 -0.04 7.15 6.92 1ceeA19 TYR 40 HE2 -0.07 -0.03 -0.12 -0.04 6.85 6.59 1ceeA19 ALA 41 H 0.02 0.20 0.14 -0.55 8.40 8.21 1ceeA19 ALA 41 HA -0.03 0.25 0.99 -0.75 4.34 4.80 1ceeA19 ALA 41 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.32 1ceeA19 VAL 42 H -0.01 0.50 0.26 -0.55 8.24 8.44 1ceeA19 VAL 42 HA -0.07 0.19 0.96 -0.75 4.13 4.46 1ceeA19 VAL 42 HB -0.06 -0.02 0.11 -0.04 2.12 2.11 1ceeA19 VAL 42 HG13 -0.15 0.01 -0.16 -0.04 0.97 0.63 1ceeA19 VAL 42 HG23 -0.22 0.01 -0.09 -0.04 0.95 0.60 1ceeA19 THR 43 H -0.05 0.20 0.18 -0.55 8.28 8.06 1ceeA19 THR 43 HA 0.02 0.36 1.06 -0.75 4.39 5.08 1ceeA19 THR 43 HB -0.01 -0.05 0.22 -0.04 4.32 4.43 1ceeA19 THR 43 HG23 0.02 0.08 0.02 -0.04 1.22 1.30 1ceeA19 VAL 44 H 0.06 0.28 0.07 -0.55 8.24 8.10 1ceeA19 VAL 44 HA -0.00 0.22 0.94 -0.75 4.13 4.53 1ceeA19 VAL 44 HB 0.03 -0.03 -0.11 -0.04 2.12 1.98 1ceeA19 VAL 44 HG13 0.00 0.02 -0.06 -0.04 0.97 0.90 1ceeA19 VAL 44 HG23 0.00 -0.00 -0.35 -0.04 0.95 0.56 1ceeA19 MET 45 H -0.01 0.16 0.09 -0.55 8.47 8.16 1ceeA19 MET 45 HA 0.01 0.39 0.81 -0.75 4.52 4.98 1ceeA19 MET 45 HB2 -0.02 -0.02 0.21 -0.04 2.15 2.27 1ceeA19 MET 45 HB3 -0.01 -0.00 -0.02 -0.04 2.03 1.96 1ceeA19 MET 45 HG2 -0.00 -0.03 -0.00 -0.04 2.63 2.56 1ceeA19 MET 45 HG3 -0.00 0.02 -0.03 -0.04 2.56 2.51 1ceeA19 MET 45 HE3 0.01 -0.00 -0.23 -0.04 2.10 1.84 1ceeA19 ILE 46 H -0.22 0.49 0.19 -0.55 8.25 8.16 1ceeA19 ILE 46 HA -0.19 0.11 0.84 -0.75 4.18 4.18 1ceeA19 ILE 46 HB -1.30 0.06 0.02 -0.04 1.89 0.63 1ceeA19 ILE 46 HG12 -0.10 0.01 -0.22 -0.04 1.49 1.14 1ceeA19 ILE 46 HG13 -0.12 0.02 -0.25 -0.04 1.21 0.81 1ceeA19 ILE 46 HG23 -0.24 0.00 -0.09 -0.04 0.93 0.56 1ceeA19 ILE 46 HD13 0.04 0.00 -0.12 -0.04 0.88 0.76 1ceeA19 GLY 47 H -0.15 0.18 0.14 -0.55 8.43 8.06 1ceeA19 GLY 47 HA2 -0.07 0.03 0.30 -0.51 4.01 3.76 1ceeA19 GLY 47 HA3 -0.12 0.13 0.36 -0.51 4.01 3.86 1ceeA19 GLY 48 H -0.08 0.02 -0.61 -0.55 8.43 7.21 1ceeA19 GLY 48 HA2 -0.02 -0.03 0.16 -0.51 4.01 3.61 1ceeA19 GLY 48 HA3 -0.01 0.11 0.48 -0.51 4.01 4.08 1ceeA19 GLU 49 H -0.04 0.12 -0.28 -0.55 8.60 7.85 1ceeA19 GLU 49 HA 0.08 0.13 0.59 -0.75 4.29 4.33 1ceeA19 GLU 49 HB2 0.23 0.06 -0.25 -0.04 2.09 2.10 1ceeA19 GLU 49 HB3 0.34 0.04 -0.11 -0.04 1.99 2.20 1ceeA19 GLU 49 HG2 0.07 0.18 0.14 -0.04 2.34 2.69 1ceeA19 GLU 49 HG3 0.11 -0.01 -0.12 -0.04 2.34 2.27 1ceeA19 PRO 50 HA 0.11 0.03 0.50 -0.51 4.44 4.56 1ceeA19 PRO 50 HB2 0.05 0.06 0.08 -0.04 2.28 2.42 1ceeA19 PRO 50 HB3 0.05 -0.02 0.08 -0.04 2.02 2.09 1ceeA19 PRO 50 HG2 0.04 0.05 0.18 -0.04 2.03 2.26 1ceeA19 PRO 50 HG3 0.03 0.02 0.10 -0.04 2.03 2.14 1ceeA19 PRO 50 HD2 0.10 0.14 0.20 -0.04 3.68 4.07 1ceeA19 PRO 50 HD3 0.06 0.11 0.16 -0.04 3.65 3.93 1ceeA19 TYR 51 H 0.23 0.62 0.50 -0.55 8.29 9.08 1ceeA19 TYR 51 HA 0.01 0.23 0.98 -0.75 4.56 5.03 1ceeA19 TYR 51 HB2 0.02 0.02 0.16 -0.04 3.06 3.21 1ceeA19 TYR 51 HB3 0.02 -0.12 0.10 -0.04 2.98 2.93 1ceeA19 TYR 51 HD2 0.02 -0.10 -0.55 -0.04 7.15 6.48 1ceeA19 TYR 51 HE2 0.01 -0.01 -0.14 -0.04 6.85 6.68 1ceeA19 THR 52 H 0.11 0.34 0.22 -0.55 8.28 8.40 1ceeA19 THR 52 HA 0.06 0.30 1.04 -0.75 4.39 5.03 1ceeA19 THR 52 HB 0.02 0.00 0.16 -0.04 4.32 4.46 1ceeA19 THR 52 HG23 0.02 0.01 -0.13 -0.04 1.22 1.07 1ceeA19 LEU 53 H 0.06 0.69 0.32 -0.55 8.37 8.89 1ceeA19 LEU 53 HA 0.12 -0.04 0.70 -0.75 4.35 4.38 1ceeA19 LEU 53 HB2 0.10 -0.01 0.06 -0.04 1.64 1.75 1ceeA19 LEU 53 HB3 0.06 -0.04 0.17 -0.04 1.64 1.78 1ceeA19 LEU 53 HG 0.17 -0.02 -0.06 -0.04 1.64 1.69 1ceeA19 LEU 53 HD13 0.12 -0.01 -0.50 -0.04 0.93 0.51 1ceeA19 LEU 53 HD23 0.16 0.02 0.00 -0.04 0.89 1.03 1ceeA19 GLY 54 H 0.15 0.17 0.38 -0.55 8.43 8.59 1ceeA19 GLY 54 HA2 0.09 0.08 0.65 -0.51 4.01 4.32 1ceeA19 GLY 54 HA3 0.40 0.19 0.52 -0.51 4.01 4.61 1ceeA19 LEU 55 H -0.08 0.45 0.38 -0.55 8.37 8.57 1ceeA19 LEU 55 HA 0.17 0.05 0.68 -0.75 4.35 4.49 1ceeA19 LEU 55 HB2 0.05 0.01 0.16 -0.04 1.64 1.82 1ceeA19 LEU 55 HB3 0.21 -0.06 -0.01 -0.04 1.64 1.74 1ceeA19 LEU 55 HG 0.03 0.11 -0.11 -0.04 1.64 1.63 1ceeA19 LEU 55 HD13 -0.04 -0.03 -0.17 -0.04 0.93 0.65 1ceeA19 LEU 55 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 1ceeA19 PHE 56 H 0.30 0.32 0.33 -0.55 8.34 8.74 1ceeA19 PHE 56 HA -0.09 0.19 1.02 -0.75 4.62 4.98 1ceeA19 PHE 56 HB2 0.12 0.08 0.20 -0.04 3.15 3.50 1ceeA19 PHE 56 HB3 0.16 0.04 -0.01 -0.04 3.06 3.22 1ceeA19 PHE 56 HD2 0.17 0.26 -0.20 -0.04 7.28 7.47 1ceeA19 PHE 56 HE2 0.09 -0.03 -0.06 -0.04 7.38 7.34 1ceeA19 PHE 56 HZ 0.04 -0.02 -0.09 -0.04 7.32 7.21 1ceeA19 ASP 57 H -0.04 0.32 0.19 -0.55 8.40 8.32 1ceeA19 ASP 57 HA 0.19 0.09 1.03 -0.75 4.63 5.19 1ceeA19 ASP 57 HB2 0.10 0.05 -0.03 -0.04 2.71 2.78 1ceeA19 ASP 57 HB3 0.03 -0.23 0.02 -0.04 2.70 2.47 1ceeA19 THR 58 H 0.19 0.13 0.20 -0.55 8.28 8.24 1ceeA19 THR 58 HA 0.28 0.27 1.06 -0.75 4.39 5.24 1ceeA19 THR 58 HB 0.21 0.04 0.15 -0.04 4.32 4.69 1ceeA19 THR 58 HG23 0.23 0.01 -0.07 -0.04 1.22 1.36 1ceeA19 ALA 59 H -0.29 0.20 0.21 -0.55 8.40 7.97 1ceeA19 ALA 59 HA -0.24 -0.05 0.58 -0.75 4.34 3.88 1ceeA19 ALA 59 HB3 -1.14 -0.00 0.13 -0.04 1.41 0.35 1ceeA19 GLY 60 H -0.18 -0.00 0.16 -0.55 8.43 7.85 1ceeA19 GLY 60 HA2 -0.10 0.21 0.50 -0.51 4.01 4.11 1ceeA19 GLY 60 HA3 -0.08 -0.13 0.50 -0.51 4.01 3.78 1ceeA19 GLN 61 H -0.05 -0.02 0.16 -0.55 8.47 8.02 1ceeA19 GLN 61 HA 0.03 0.21 0.40 -0.75 4.36 4.25 1ceeA19 GLN 61 HB2 -0.02 0.10 0.12 -0.04 2.15 2.31 1ceeA19 GLN 61 HB3 -0.07 0.13 -0.26 -0.04 2.02 1.78 1ceeA19 GLN 61 HG2 -0.09 0.02 -0.09 -0.04 2.40 2.19 1ceeA19 GLN 61 HG3 -0.05 -0.11 -0.15 -0.04 2.39 2.04 1ceeA19 GLN 61 HE21 -0.03 -0.06 -0.09 -0.04 6.97 6.74 1ceeA19 GLN 61 HE22 -0.02 0.04 -0.02 -0.04 7.69 7.65 1ceeA19 GLU 62 H -0.00 -0.17 0.15 -0.55 8.60 8.03 1ceeA19 GLU 62 HA 0.01 0.36 0.98 -0.75 4.29 4.89 1ceeA19 GLU 62 HB2 0.01 0.07 -0.01 -0.04 2.09 2.12 1ceeA19 GLU 62 HB3 0.00 0.13 0.06 -0.04 1.99 2.15 1ceeA19 GLU 62 HG2 -0.02 -0.20 0.04 -0.04 2.34 2.11 1ceeA19 GLU 62 HG3 -0.01 -0.06 0.14 -0.04 2.34 2.37 1ceeA19 ASP 63 H 0.02 -0.05 0.17 -0.55 8.40 7.99 1ceeA19 ASP 63 HA 0.07 0.23 0.55 -0.75 4.63 4.72 1ceeA19 ASP 63 HB2 0.05 -0.04 0.06 -0.04 2.71 2.74 1ceeA19 ASP 63 HB3 0.11 0.11 0.09 -0.04 2.70 2.97 1ceeA19 TYR 64 H 0.16 -0.07 -0.28 -0.55 8.29 7.55 1ceeA19 TYR 64 HA -0.02 0.19 0.65 -0.75 4.56 4.62 1ceeA19 TYR 64 HB2 0.00 -0.05 -0.19 -0.04 3.06 2.77 1ceeA19 TYR 64 HB3 -0.02 0.13 -0.08 -0.04 2.98 2.97 1ceeA19 TYR 64 HD2 -0.02 0.01 -0.29 -0.04 7.15 6.82 1ceeA19 TYR 64 HE2 0.02 0.07 0.04 -0.04 6.85 6.94 1ceeA19 ASP 65 H 0.08 0.20 -0.87 -0.55 8.40 7.27 1ceeA19 ASP 65 HA 0.05 0.13 0.21 -0.75 4.63 4.26 1ceeA19 ASP 65 HB2 0.03 0.19 -0.00 -0.04 2.71 2.89 1ceeA19 ASP 65 HB3 0.02 -0.00 -0.10 -0.04 2.70 2.58 1ceeA19 ARG 66 H 0.00 0.02 -0.46 -0.55 8.46 7.47 1ceeA19 ARG 66 HA -0.02 0.23 0.71 -0.75 4.34 4.50 1ceeA19 ARG 66 HB2 -0.04 -0.04 0.06 -0.04 1.90 1.83 1ceeA19 ARG 66 HB3 -0.05 0.04 -0.06 -0.04 1.80 1.70 1ceeA19 ARG 66 HG2 -0.01 -0.05 -0.11 -0.04 1.67 1.46 1ceeA19 ARG 66 HG3 -0.02 0.01 -0.02 -0.04 1.67 1.60 1ceeA19 ARG 66 HD2 -0.02 0.05 0.04 -0.04 3.22 3.25 1ceeA19 ARG 66 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.11 1ceeA19 LEU 67 H -0.13 0.02 -0.10 -0.55 8.37 7.60 1ceeA19 LEU 67 HA -0.17 0.20 0.67 -0.75 4.35 4.30 1ceeA19 LEU 67 HB2 -0.39 0.03 0.15 -0.04 1.64 1.40 1ceeA19 LEU 67 HB3 -0.25 0.01 0.04 -0.04 1.64 1.39 1ceeA19 LEU 67 HG -0.49 -0.10 0.03 -0.04 1.64 1.04 1ceeA19 LEU 67 HD13 -1.66 0.02 -0.06 -0.04 0.93 -0.81 1ceeA19 LEU 67 HD23 -0.37 0.00 0.00 -0.04 0.89 0.49 1ceeA19 ARG 68 H -0.05 0.18 -0.85 -0.55 8.46 7.19 1ceeA19 ARG 68 HA 0.05 -0.02 0.40 -0.75 4.34 4.02 1ceeA19 ARG 68 HB2 0.05 0.10 -0.00 -0.04 1.90 2.01 1ceeA19 ARG 68 HB3 0.10 0.02 -0.03 -0.04 1.80 1.85 1ceeA19 ARG 68 HG2 0.20 -0.01 -0.05 -0.04 1.67 1.77 1ceeA19 ARG 68 HG3 0.15 -0.12 -0.16 -0.04 1.67 1.50 1ceeA19 ARG 68 HD2 0.08 -0.06 -0.05 -0.04 3.22 3.15 1ceeA19 ARG 68 HD3 0.07 -0.01 -0.08 -0.04 3.22 3.16 1ceeA19 PRO 69 HA 0.12 0.12 0.30 -0.51 4.44 4.48 1ceeA19 PRO 69 HB2 -0.07 0.04 -0.03 -0.04 2.28 2.18 1ceeA19 PRO 69 HB3 -0.11 0.06 0.06 -0.04 2.02 2.00 1ceeA19 PRO 69 HG2 -0.06 0.03 -0.05 -0.04 2.03 1.91 1ceeA19 PRO 69 HG3 -0.03 0.06 0.03 -0.04 2.03 2.05 1ceeA19 PRO 69 HD2 -0.04 0.07 -0.06 -0.04 3.68 3.61 1ceeA19 PRO 69 HD3 0.02 0.15 0.06 -0.04 3.65 3.85 1ceeA19 LEU 70 H -0.18 0.14 -1.01 -0.55 8.37 6.76 1ceeA19 LEU 70 HA -0.16 0.09 0.41 -0.75 4.35 3.94 1ceeA19 LEU 70 HB2 -0.26 0.04 -0.00 -0.04 1.64 1.37 1ceeA19 LEU 70 HB3 -0.34 0.01 -0.03 -0.04 1.64 1.24 1ceeA19 LEU 70 HG -0.16 0.00 0.05 -0.04 1.64 1.49 1ceeA19 LEU 70 HD13 -0.11 -0.01 -0.10 -0.04 0.93 0.67 1ceeA19 LEU 70 HD23 -0.19 -0.02 0.01 -0.04 0.89 0.65 1ceeA19 SER 71 H -0.48 0.41 -0.38 -0.55 8.46 7.46 1ceeA19 SER 71 HA -0.27 0.13 0.71 -0.75 4.49 4.31 1ceeA19 SER 71 HB2 -0.48 0.14 0.14 -0.04 3.95 3.72 1ceeA19 SER 71 HB3 -0.64 -0.02 0.09 -0.04 3.93 3.31 1ceeA19 TYR 72 H -0.24 0.27 -0.54 -0.55 8.29 7.24 1ceeA19 TYR 72 HA -0.10 0.11 0.66 -0.75 4.56 4.48 1ceeA19 TYR 72 HB2 0.02 0.07 0.05 -0.04 3.06 3.15 1ceeA19 TYR 72 HB3 0.10 -0.02 0.11 -0.04 2.98 3.13 1ceeA19 TYR 72 HD2 0.06 0.02 -0.08 -0.04 7.15 7.10 1ceeA19 TYR 72 HE2 0.15 -0.02 -0.15 -0.04 6.85 6.79 1ceeA19 PRO 73 HA -0.03 0.06 0.33 -0.51 4.44 4.29 1ceeA19 PRO 73 HB2 -0.07 -0.03 -0.02 -0.04 2.28 2.12 1ceeA19 PRO 73 HB3 -0.04 0.01 0.04 -0.04 2.02 2.00 1ceeA19 PRO 73 HG2 -0.07 0.01 -0.02 -0.04 2.03 1.91 1ceeA19 PRO 73 HG3 -0.07 0.07 0.05 -0.04 2.03 2.04 1ceeA19 PRO 73 HD2 -0.18 0.11 -0.26 -0.04 3.68 3.31 1ceeA19 PRO 73 HD3 -0.14 0.14 -0.29 -0.04 3.65 3.32 1ceeA19 GLN 74 H -0.07 0.00 -0.45 -0.55 8.47 7.40 1ceeA19 GLN 74 HA 0.00 0.20 0.54 -0.75 4.36 4.35 1ceeA19 GLN 74 HB2 -0.02 0.03 -0.25 -0.04 2.15 1.87 1ceeA19 GLN 74 HB3 -0.03 -0.08 0.03 -0.04 2.02 1.89 1ceeA19 GLN 74 HG2 -0.01 -0.05 0.08 -0.04 2.40 2.38 1ceeA19 GLN 74 HG3 -0.00 0.10 0.11 -0.04 2.39 2.56 1ceeA19 GLN 74 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 1ceeA19 GLN 74 HE22 -0.00 -0.04 0.00 -0.04 7.69 7.61 1ceeA19 THR 75 H -0.01 0.22 -0.11 -0.55 8.28 7.83 1ceeA19 THR 75 HA -0.18 -0.03 0.42 -0.75 4.39 3.85 1ceeA19 THR 75 HB -0.16 0.03 0.03 -0.04 4.32 4.18 1ceeA19 THR 75 HG23 -0.92 0.04 0.03 -0.04 1.22 0.33 1ceeA19 ASP 76 H -0.21 0.28 0.32 -0.55 8.40 8.25 1ceeA19 ASP 76 HA -0.08 0.23 1.01 -0.75 4.63 5.03 1ceeA19 ASP 76 HB2 -0.05 -0.10 0.17 -0.04 2.71 2.68 1ceeA19 ASP 76 HB3 -0.06 -0.22 0.22 -0.04 2.70 2.60 1ceeA19 VAL 77 H -0.14 -0.06 0.17 -0.55 8.24 7.66 1ceeA19 VAL 77 HA -0.07 0.47 0.68 -0.75 4.13 4.46 1ceeA19 VAL 77 HB -0.02 0.01 0.05 -0.04 2.12 2.12 1ceeA19 VAL 77 HG13 0.01 -0.05 -0.22 -0.04 0.97 0.67 1ceeA19 VAL 77 HG23 0.04 -0.00 -0.10 -0.04 0.95 0.85 1ceeA19 PHE 78 H 0.19 -0.07 0.12 -0.55 8.34 8.03 1ceeA19 PHE 78 HA 0.13 0.25 0.94 -0.75 4.62 5.18 1ceeA19 PHE 78 HB2 0.41 0.07 0.16 -0.04 3.15 3.74 1ceeA19 PHE 78 HB3 0.18 -0.07 -0.06 -0.04 3.06 3.07 1ceeA19 PHE 78 HD2 0.15 0.12 -0.17 -0.04 7.28 7.34 1ceeA19 PHE 78 HE2 -0.16 0.00 -0.12 -0.04 7.38 7.06 1ceeA19 PHE 78 HZ -0.08 -0.02 -0.08 -0.04 7.32 7.11 1ceeA19 LEU 79 H 0.22 0.69 0.30 -0.55 8.37 9.03 1ceeA19 LEU 79 HA 0.13 0.18 0.77 -0.75 4.35 4.67 1ceeA19 LEU 79 HB2 0.14 0.12 0.08 -0.04 1.64 1.94 1ceeA19 LEU 79 HB3 0.08 -0.11 0.00 -0.04 1.64 1.57 1ceeA19 LEU 79 HG -0.00 0.01 -0.14 -0.04 1.64 1.47 1ceeA19 LEU 79 HD13 0.09 0.03 -0.18 -0.04 0.93 0.84 1ceeA19 LEU 79 HD23 -0.21 -0.02 -0.16 -0.04 0.89 0.46 1ceeA19 VAL 80 H 0.15 0.72 0.34 -0.55 8.24 8.91 1ceeA19 VAL 80 HA 0.32 0.43 0.92 -0.75 4.13 5.04 1ceeA19 VAL 80 HB 0.06 -0.06 0.27 -0.04 2.12 2.35 1ceeA19 VAL 80 HG13 0.18 -0.02 -0.12 -0.04 0.97 0.96 1ceeA19 VAL 80 HG23 0.14 0.07 -0.15 -0.04 0.95 0.97 1ceeA19 CYS 81 H 0.31 0.41 0.14 -0.55 8.50 8.81 1ceeA19 CYS 81 HA 0.12 0.32 0.67 -0.75 4.58 4.93 1ceeA19 CYS 81 HB2 0.22 0.00 0.09 -0.04 2.97 3.25 1ceeA19 CYS 81 HB3 0.10 -0.16 -0.13 -0.04 2.97 2.73 1ceeA19 PHE 82 H 0.23 0.60 0.37 -0.55 8.34 8.99 1ceeA19 PHE 82 HA -0.66 0.18 0.91 -0.75 4.62 4.30 1ceeA19 PHE 82 HB2 -0.75 -0.04 -0.04 -0.04 3.15 2.27 1ceeA19 PHE 82 HB3 -0.73 0.11 -0.13 -0.04 3.06 2.27 1ceeA19 PHE 82 HD2 -0.14 0.13 -0.10 -0.04 7.28 7.12 1ceeA19 PHE 82 HE2 0.12 0.02 -0.12 -0.04 7.38 7.36 1ceeA19 PHE 82 HZ 0.02 -0.01 -0.09 -0.04 7.32 7.19 1ceeA19 SER 83 H -0.21 0.18 0.13 -0.55 8.46 8.02 1ceeA19 SER 83 HA -0.30 0.12 0.69 -0.75 4.49 4.25 1ceeA19 SER 83 HB2 -0.09 -0.01 0.11 -0.04 3.95 3.92 1ceeA19 SER 83 HB3 -0.09 -0.01 0.01 -0.04 3.93 3.81 1ceeA19 VAL 84 H -0.52 0.54 0.30 -0.55 8.24 8.01 1ceeA19 VAL 84 HA -0.54 0.08 0.36 -0.75 4.13 3.27 1ceeA19 VAL 84 HB -0.18 0.07 0.10 -0.04 2.12 2.07 1ceeA19 VAL 84 HG13 -0.05 -0.03 0.07 -0.04 0.97 0.92 1ceeA19 VAL 84 HG23 -0.32 0.03 -0.01 -0.04 0.95 0.61 1ceeA19 VAL 85 H -0.16 0.07 -0.36 -0.55 8.24 7.24 1ceeA19 VAL 85 HA -0.06 0.15 0.64 -0.75 4.13 4.10 1ceeA19 VAL 85 HB -0.04 0.04 0.11 -0.04 2.12 2.19 1ceeA19 VAL 85 HG13 -0.05 -0.02 -0.09 -0.04 0.97 0.77 1ceeA19 VAL 85 HG23 -0.05 -0.01 -0.01 -0.04 0.95 0.84 1ceeA19 SER 86 H -0.07 0.38 -0.71 -0.55 8.46 7.51 1ceeA19 SER 86 HA 0.00 0.15 0.62 -0.75 4.49 4.51 1ceeA19 SER 86 HB2 -0.02 0.00 -0.27 -0.04 3.95 3.62 1ceeA19 SER 86 HB3 0.01 -0.11 0.22 -0.04 3.93 4.01 1ceeA19 PRO 87 HA 0.07 0.11 0.38 -0.51 4.44 4.49 1ceeA19 PRO 87 HB2 0.05 0.02 0.04 -0.04 2.28 2.35 1ceeA19 PRO 87 HB3 0.03 0.09 0.09 -0.04 2.02 2.19 1ceeA19 PRO 87 HG2 0.01 0.13 0.15 -0.04 2.03 2.27 1ceeA19 PRO 87 HG3 -0.02 0.27 0.15 -0.04 2.03 2.39 1ceeA19 PRO 87 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 1ceeA19 PRO 87 HD3 -0.01 0.19 0.09 -0.04 3.65 3.89 1ceeA19 SER 88 H 0.07 0.13 -0.28 -0.55 8.46 7.84 1ceeA19 SER 88 HA 0.10 0.12 0.39 -0.75 4.49 4.34 1ceeA19 SER 88 HB2 0.07 0.06 0.09 -0.04 3.95 4.14 1ceeA19 SER 88 HB3 0.10 -0.05 0.06 -0.04 3.93 4.00 1ceeA19 SER 89 H 0.11 0.24 -0.18 -0.55 8.46 8.09 1ceeA19 SER 89 HA 0.15 0.05 0.45 -0.75 4.49 4.39 1ceeA19 SER 89 HB2 0.05 0.31 0.27 -0.04 3.95 4.54 1ceeA19 SER 89 HB3 0.07 -0.03 0.01 -0.04 3.93 3.94 1ceeA19 PHE 90 H 0.27 0.36 -0.17 -0.55 8.34 8.24 1ceeA19 PHE 90 HA -0.15 0.00 0.34 -0.75 4.62 4.05 1ceeA19 PHE 90 HB2 0.16 -0.03 0.04 -0.04 3.15 3.28 1ceeA19 PHE 90 HB3 0.02 0.16 0.11 -0.04 3.06 3.32 1ceeA19 PHE 90 HD2 -0.05 -0.00 -0.13 -0.04 7.28 7.06 1ceeA19 PHE 90 HE2 -0.12 0.00 -0.20 -0.04 7.38 7.02 1ceeA19 PHE 90 HZ -0.10 0.07 -0.07 -0.04 7.32 7.18 1ceeA19 GLU 91 H 0.15 0.49 -0.24 -0.55 8.60 8.45 1ceeA19 GLU 91 HA -0.02 0.06 0.43 -0.75 4.29 4.01 1ceeA19 GLU 91 HB2 0.09 0.06 0.22 -0.04 2.09 2.42 1ceeA19 GLU 91 HB3 0.05 0.01 -0.02 -0.04 1.99 2.00 1ceeA19 GLU 91 HG2 0.08 -0.00 0.02 -0.04 2.34 2.40 1ceeA19 GLU 91 HG3 0.13 0.03 -0.01 -0.04 2.34 2.45 1ceeA19 ASN 92 H 0.09 0.59 0.01 -0.55 8.53 8.68 1ceeA19 ASN 92 HA 0.11 0.24 0.29 -0.75 4.76 4.65 1ceeA19 ASN 92 HB2 0.47 0.02 0.14 -0.04 2.88 3.47 1ceeA19 ASN 92 HB3 0.48 -0.09 -0.06 -0.04 2.79 3.08 1ceeA19 ASN 92 HD21 0.13 -0.03 0.01 -0.04 7.03 7.09 1ceeA19 ASN 92 HD22 0.26 -0.05 -0.04 -0.04 7.74 7.87 1ceeA19 VAL 93 H -0.16 0.79 -0.13 -0.55 8.24 8.19 1ceeA19 VAL 93 HA -0.41 -0.13 0.33 -0.75 4.13 3.17 1ceeA19 VAL 93 HB -0.51 0.09 0.21 -0.04 2.12 1.87 1ceeA19 VAL 93 HG13 -0.69 -0.00 -0.18 -0.04 0.97 0.06 1ceeA19 VAL 93 HG23 -0.92 -0.06 -0.09 -0.04 0.95 -0.16 1ceeA19 LYS 94 H -0.30 0.39 -0.45 -0.55 8.42 7.50 1ceeA19 LYS 94 HA -0.23 0.08 0.59 -0.75 4.32 4.00 1ceeA19 LYS 94 HB2 -0.21 -0.01 0.07 -0.04 1.87 1.68 1ceeA19 LYS 94 HB3 -0.42 -0.05 0.08 -0.04 1.79 1.35 1ceeA19 LYS 94 HG2 -0.34 0.21 0.20 -0.04 1.46 1.48 1ceeA19 LYS 94 HG3 -0.15 0.12 0.00 -0.04 1.46 1.39 1ceeA19 LYS 94 HD2 -0.21 -0.05 0.00 -0.04 1.69 1.40 1ceeA19 LYS 94 HD3 -0.16 -0.06 0.02 -0.04 1.68 1.43 1ceeA19 LYS 94 HE2 -0.07 0.04 -0.02 -0.04 2.99 2.90 1ceeA19 LYS 94 HE3 -0.09 0.00 -0.07 -0.04 2.99 2.79 1ceeA19 GLU 95 H -0.06 0.21 -0.33 -0.55 8.60 7.88 1ceeA19 GLU 95 HA -0.05 0.14 0.83 -0.75 4.29 4.45 1ceeA19 GLU 95 HB2 -0.04 0.08 0.08 -0.04 2.09 2.17 1ceeA19 GLU 95 HB3 -0.01 -0.06 0.22 -0.04 1.99 2.10 1ceeA19 GLU 95 HG2 -0.05 0.01 0.07 -0.04 2.34 2.32 1ceeA19 GLU 95 HG3 -0.06 0.07 -0.18 -0.04 2.34 2.12 1ceeA19 LYS 96 H 0.02 0.07 -0.13 -0.55 8.42 7.82 1ceeA19 LYS 96 HA 0.00 0.04 0.31 -0.75 4.32 3.92 1ceeA19 LYS 96 HB2 0.16 0.00 -0.36 -0.04 1.87 1.64 1ceeA19 LYS 96 HB3 0.13 -0.10 -0.12 -0.04 1.79 1.65 1ceeA19 LYS 96 HG2 0.02 0.19 0.26 -0.04 1.46 1.89 1ceeA19 LYS 96 HG3 0.04 -0.10 0.06 -0.04 1.46 1.42 1ceeA19 LYS 96 HD2 -0.07 -0.05 -0.01 -0.04 1.69 1.52 1ceeA19 LYS 96 HD3 -0.09 -0.02 -0.00 -0.04 1.68 1.53 1ceeA19 LYS 96 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1ceeA19 LYS 96 HE3 -0.01 0.05 -0.00 -0.04 2.99 2.98 1ceeA19 TRP 97 H 0.46 0.43 -0.12 -0.55 7.97 8.20 1ceeA19 TRP 97 HA -0.06 0.06 0.45 -0.75 4.62 4.31 1ceeA19 TRP 97 HB2 -0.10 0.13 0.14 -0.04 3.23 3.36 1ceeA19 TRP 97 HB3 -0.05 0.02 -0.06 -0.04 3.23 3.10 1ceeA19 TRP 97 HD1 -0.04 0.02 -0.63 -0.04 7.22 6.53 1ceeA19 TRP 97 HE1 0.03 0.01 -0.01 -0.04 10.20 10.18 1ceeA19 TRP 97 HE3 0.04 0.16 -0.04 -0.04 7.59 7.71 1ceeA19 TRP 97 HZ2 0.06 -0.03 -0.04 -0.04 7.44 7.39 1ceeA19 TRP 97 HZ3 0.08 0.08 0.08 -0.04 7.13 7.33 1ceeA19 TRP 97 HH2 0.06 -0.10 -0.15 -0.04 7.19 6.96 1ceeA19 VAL 98 H 0.05 0.32 0.05 -0.55 8.24 8.10 1ceeA19 VAL 98 HA -0.24 0.11 0.46 -0.75 4.13 3.69 1ceeA19 VAL 98 HB -0.17 0.07 0.16 -0.04 2.12 2.14 1ceeA19 VAL 98 HG13 -0.41 0.03 -0.07 -0.04 0.97 0.47 1ceeA19 VAL 98 HG23 -0.15 0.02 0.05 -0.04 0.95 0.83 1ceeA19 PRO 99 HA -0.23 0.10 0.28 -0.51 4.44 4.07 1ceeA19 PRO 99 HB2 -0.11 0.06 -0.17 -0.04 2.28 2.03 1ceeA19 PRO 99 HB3 -0.15 0.09 0.04 -0.04 2.02 1.95 1ceeA19 PRO 99 HG2 -0.05 0.01 -0.18 -0.04 2.03 1.77 1ceeA19 PRO 99 HG3 -0.08 0.14 -0.01 -0.04 2.03 2.05 1ceeA19 PRO 99 HD2 -0.06 -0.20 -0.07 -0.04 3.68 3.30 1ceeA19 PRO 99 HD3 -0.13 0.35 0.05 -0.04 3.65 3.88 1ceeA19 GLU 100 H -0.11 0.11 -1.09 -0.55 8.60 6.96 1ceeA19 GLU 100 HA -0.01 0.02 0.32 -0.75 4.29 3.86 1ceeA19 GLU 100 HB2 -0.10 0.22 0.06 -0.04 2.09 2.22 1ceeA19 GLU 100 HB3 -0.11 -0.04 -0.09 -0.04 1.99 1.71 1ceeA19 GLU 100 HG2 -0.06 -0.05 0.01 -0.04 2.34 2.20 1ceeA19 GLU 100 HG3 -0.14 -0.07 0.01 -0.04 2.34 2.10 1ceeA19 ILE 101 H -0.26 0.52 -0.19 -0.55 8.25 7.77 1ceeA19 ILE 101 HA -0.28 0.08 0.57 -0.75 4.18 3.80 1ceeA19 ILE 101 HB -0.64 0.12 0.09 -0.04 1.89 1.41 1ceeA19 ILE 101 HG12 -0.91 -0.03 -0.05 -0.04 1.49 0.46 1ceeA19 ILE 101 HG13 -0.36 -0.10 -0.09 -0.04 1.21 0.62 1ceeA19 ILE 101 HG23 -1.34 0.04 -0.07 -0.04 0.93 -0.48 1ceeA19 ILE 101 HD13 -0.26 -0.00 0.04 -0.04 0.88 0.62 1ceeA19 THR 102 H -0.32 0.43 -0.08 -0.55 8.28 7.75 1ceeA19 THR 102 HA -0.07 0.07 -0.12 -0.75 4.39 3.52 1ceeA19 THR 102 HB -0.15 0.00 0.01 -0.04 4.32 4.14 1ceeA19 THR 102 HG23 -0.37 -0.00 -0.19 -0.04 1.22 0.61 1ceeA19 HIS 103 H -0.10 0.27 -0.80 -0.55 8.41 7.24 1ceeA19 HIS 103 HA -0.11 0.01 0.36 -0.75 4.63 4.14 1ceeA19 HIS 103 HB2 -0.17 0.18 0.00 -0.04 3.26 3.24 1ceeA19 HIS 103 HB3 -0.29 -0.04 -0.07 -0.04 3.20 2.75 1ceeA19 HIS 103 HD2 -0.10 0.00 -0.08 -0.04 6.97 6.74 1ceeA19 HIS 103 HE1 -0.06 -0.05 -0.02 -0.04 7.75 7.57 1ceeA19 HIS 104 H 0.03 0.45 -0.36 -0.55 8.41 7.99 1ceeA19 HIS 104 HA 0.04 0.12 0.90 -0.75 4.63 4.93 1ceeA19 HIS 104 HB2 -0.04 0.06 0.12 -0.04 3.26 3.36 1ceeA19 HIS 104 HB3 0.03 -0.01 -0.03 -0.04 3.20 3.15 1ceeA19 HIS 104 HD2 0.00 0.03 -0.04 -0.04 6.97 6.92 1ceeA19 HIS 104 HE1 0.01 -0.05 -0.00 -0.04 7.75 7.66 1ceeA19 CYS 105 H 0.05 0.91 0.10 -0.55 8.50 9.01 1ceeA19 CYS 105 HA 0.12 0.13 0.76 -0.75 4.58 4.84 1ceeA19 CYS 105 HB2 0.24 0.01 0.10 -0.04 2.97 3.28 1ceeA19 CYS 105 HB3 0.21 -0.07 0.10 -0.04 2.97 3.17 1ceeA19 PRO 106 HA 0.20 0.06 0.46 -0.51 4.44 4.65 1ceeA19 PRO 106 HB2 0.04 -0.03 0.08 -0.04 2.28 2.34 1ceeA19 PRO 106 HB3 -0.01 0.07 0.15 -0.04 2.02 2.18 1ceeA19 PRO 106 HG2 0.05 -0.04 -0.06 -0.04 2.03 1.93 1ceeA19 PRO 106 HG3 0.02 0.06 0.01 -0.04 2.03 2.08 1ceeA19 PRO 106 HD2 0.07 0.03 0.06 -0.04 3.68 3.81 1ceeA19 PRO 106 HD3 0.05 0.27 -0.26 -0.04 3.65 3.67 1ceeA19 LYS 107 H 0.12 -0.04 -0.41 -0.55 8.42 7.54 1ceeA19 LYS 107 HA 0.04 0.20 0.86 -0.75 4.32 4.66 1ceeA19 LYS 107 HB2 0.01 -0.01 0.03 -0.04 1.87 1.85 1ceeA19 LYS 107 HB3 0.04 -0.05 -0.04 -0.04 1.79 1.70 1ceeA19 LYS 107 HG2 0.01 0.13 -0.23 -0.04 1.46 1.34 1ceeA19 LYS 107 HG3 0.02 -0.04 -0.04 -0.04 1.46 1.36 1ceeA19 LYS 107 HD2 0.06 -0.02 0.02 -0.04 1.69 1.71 1ceeA19 LYS 107 HD3 0.08 -0.08 0.04 -0.04 1.68 1.68 1ceeA19 LYS 107 HE2 0.04 -0.04 0.02 -0.04 2.99 2.96 1ceeA19 LYS 107 HE3 0.06 0.08 0.06 -0.04 2.99 3.16 1ceeA19 THR 108 H 0.06 -0.15 -0.11 -0.55 8.28 7.54 1ceeA19 THR 108 HA -0.09 0.03 0.43 -0.75 4.39 4.00 1ceeA19 THR 108 HB 0.12 0.41 0.03 -0.04 4.32 4.84 1ceeA19 THR 108 HG23 0.08 0.00 0.07 -0.04 1.22 1.33 1ceeA19 PRO 109 HA -0.39 0.08 0.41 -0.51 4.44 4.04 1ceeA19 PRO 109 HB2 -0.07 -0.25 -0.13 -0.04 2.28 1.78 1ceeA19 PRO 109 HB3 -0.10 0.11 0.07 -0.04 2.02 2.06 1ceeA19 PRO 109 HG2 -0.09 -0.15 -0.50 -0.04 2.03 1.25 1ceeA19 PRO 109 HG3 -0.07 0.28 0.02 -0.04 2.03 2.22 1ceeA19 PRO 109 HD2 -0.10 0.17 0.33 -0.04 3.68 4.04 1ceeA19 PRO 109 HD3 -0.12 0.11 0.22 -0.04 3.65 3.83 1ceeA19 PHE 110 H -0.09 0.13 0.21 -0.55 8.34 8.05 1ceeA19 PHE 110 HA 0.21 0.05 1.03 -0.75 4.62 5.16 1ceeA19 PHE 110 HB2 0.04 -0.06 0.13 -0.04 3.15 3.22 1ceeA19 PHE 110 HB3 0.07 -0.04 0.02 -0.04 3.06 3.07 1ceeA19 PHE 110 HD2 0.09 -0.03 -0.15 -0.04 7.28 7.16 1ceeA19 PHE 110 HE2 -0.08 -0.01 -0.13 -0.04 7.38 7.12 1ceeA19 PHE 110 HZ -0.03 -0.17 -0.11 -0.04 7.32 6.97 1ceeA19 LEU 111 H 0.20 0.04 0.22 -0.55 8.37 8.29 1ceeA19 LEU 111 HA 0.09 0.06 0.61 -0.75 4.35 4.36 1ceeA19 LEU 111 HB2 0.07 -0.04 0.00 -0.04 1.64 1.64 1ceeA19 LEU 111 HB3 0.07 -0.12 -0.07 -0.04 1.64 1.49 1ceeA19 LEU 111 HG 0.00 -0.10 -0.13 -0.04 1.64 1.36 1ceeA19 LEU 111 HD13 -0.00 -0.01 -0.34 -0.04 0.93 0.53 1ceeA19 LEU 111 HD23 0.03 0.02 -0.30 -0.04 0.89 0.61 1ceeA19 LEU 112 H 0.09 0.54 0.32 -0.55 8.37 8.77 1ceeA19 LEU 112 HA 0.07 0.15 0.96 -0.75 4.35 4.78 1ceeA19 LEU 112 HB2 0.05 0.10 0.06 -0.04 1.64 1.81 1ceeA19 LEU 112 HB3 0.17 -0.07 0.33 -0.04 1.64 2.03 1ceeA19 LEU 112 HG 0.03 0.00 -0.19 -0.04 1.64 1.45 1ceeA19 LEU 112 HD13 -0.23 0.01 -0.05 -0.04 0.93 0.62 1ceeA19 LEU 112 HD23 -0.17 -0.03 -0.07 -0.04 0.89 0.57 1ceeA19 VAL 113 H 0.09 0.28 0.08 -0.55 8.24 8.14 1ceeA19 VAL 113 HA 0.03 0.07 0.53 -0.75 4.13 4.01 1ceeA19 VAL 113 HB 0.06 -0.03 -0.38 -0.04 2.12 1.73 1ceeA19 VAL 113 HG13 -0.07 -0.04 -0.36 -0.04 0.97 0.46 1ceeA19 VAL 113 HG23 -0.05 -0.02 -0.31 -0.04 0.95 0.53 1ceeA19 GLY 114 H 0.07 0.20 0.09 -0.55 8.43 8.24 1ceeA19 GLY 114 HA2 0.15 0.19 1.08 -0.51 4.01 4.92 1ceeA19 GLY 114 HA3 0.23 0.08 0.44 -0.51 4.01 4.24 1ceeA19 THR 115 H -0.15 0.58 0.27 -0.55 8.28 8.43 1ceeA19 THR 115 HA -0.04 0.35 1.00 -0.75 4.39 4.94 1ceeA19 THR 115 HB -0.04 0.01 -0.15 -0.04 4.32 4.10 1ceeA19 THR 115 HG23 0.00 0.03 -0.01 -0.04 1.22 1.19 1ceeA19 GLN 116 H -0.03 0.13 0.20 -0.55 8.47 8.23 1ceeA19 GLN 116 HA -0.02 -0.00 0.40 -0.75 4.36 3.98 1ceeA19 GLN 116 HB2 -0.10 0.03 -0.40 -0.04 2.15 1.64 1ceeA19 GLN 116 HB3 -0.09 -0.05 0.43 -0.04 2.02 2.26 1ceeA19 GLN 116 HG2 -0.04 0.07 0.02 -0.04 2.40 2.41 1ceeA19 GLN 116 HG3 -0.02 -0.06 0.06 -0.04 2.39 2.32 1ceeA19 GLN 116 HE21 0.01 -0.09 0.04 -0.04 6.97 6.88 1ceeA19 GLN 116 HE22 0.02 0.15 -0.02 -0.04 7.69 7.80 1ceeA19 ILE 117 H -0.02 0.07 0.15 -0.55 8.25 7.91 1ceeA19 ILE 117 HA -0.03 0.24 0.62 -0.75 4.18 4.25 1ceeA19 ILE 117 HB -0.01 -0.00 -0.07 -0.04 1.89 1.77 1ceeA19 ILE 117 HG12 -0.03 0.06 -0.15 -0.04 1.49 1.32 1ceeA19 ILE 117 HG13 -0.01 -0.15 0.07 -0.04 1.21 1.08 1ceeA19 ILE 117 HG23 -0.01 0.04 -0.03 -0.04 0.93 0.88 1ceeA19 ILE 117 HD13 -0.01 -0.04 -0.25 -0.04 0.88 0.53 1ceeA19 ASP 118 H -0.00 -0.04 0.01 -0.55 8.40 7.82 1ceeA19 ASP 118 HA -0.01 0.13 0.30 -0.75 4.63 4.30 1ceeA19 ASP 118 HB2 0.00 -0.02 0.04 -0.04 2.71 2.69 1ceeA19 ASP 118 HB3 -0.00 0.14 0.01 -0.04 2.70 2.81 1ceeA19 LEU 119 H -0.01 0.03 -0.32 -0.55 8.37 7.53 1ceeA19 LEU 119 HA -0.01 0.15 0.50 -0.75 4.35 4.23 1ceeA19 LEU 119 HB2 -0.02 0.02 0.00 -0.04 1.64 1.59 1ceeA19 LEU 119 HB3 -0.01 0.05 -0.03 -0.04 1.64 1.61 1ceeA19 LEU 119 HG -0.01 0.09 -0.01 -0.04 1.64 1.66 1ceeA19 LEU 119 HD13 -0.00 0.02 -0.09 -0.04 0.93 0.82 1ceeA19 LEU 119 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 1ceeA19 ARG 120 H -0.03 0.05 -0.31 -0.55 8.46 7.62 1ceeA19 ARG 120 HA -0.03 0.04 0.32 -0.75 4.34 3.93 1ceeA19 ARG 120 HB2 -0.04 0.05 0.20 -0.04 1.90 2.07 1ceeA19 ARG 120 HB3 -0.02 0.05 0.01 -0.04 1.80 1.80 1ceeA19 ARG 120 HG2 -0.02 0.00 0.07 -0.04 1.67 1.68 1ceeA19 ARG 120 HG3 -0.04 -0.02 0.01 -0.04 1.67 1.58 1ceeA19 ARG 120 HD2 -0.01 -0.00 -0.08 -0.04 3.22 3.09 1ceeA19 ARG 120 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 1ceeA19 ASP 121 H -0.01 0.36 -0.63 -0.55 8.40 7.57 1ceeA19 ASP 121 HA -0.01 0.16 0.74 -0.75 4.63 4.77 1ceeA19 ASP 121 HB2 -0.01 0.06 0.03 -0.04 2.71 2.75 1ceeA19 ASP 121 HB3 -0.01 -0.01 0.16 -0.04 2.70 2.80 1ceeA19 ASP 122 H -0.01 0.64 -0.49 -0.55 8.40 8.00 1ceeA19 ASP 122 HA -0.01 0.24 1.00 -0.75 4.63 5.11 1ceeA19 ASP 122 HB2 -0.01 0.06 0.28 -0.04 2.71 3.00 1ceeA19 ASP 122 HB3 -0.01 -0.25 0.27 -0.04 2.70 2.67 1ceeA19 PRO 123 HA -0.01 0.07 0.35 -0.51 4.44 4.34 1ceeA19 PRO 123 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 1ceeA19 PRO 123 HB3 -0.01 0.07 0.07 -0.04 2.02 2.11 1ceeA19 PRO 123 HG2 -0.01 0.07 0.05 -0.04 2.03 2.11 1ceeA19 PRO 123 HG3 -0.01 0.07 0.03 -0.04 2.03 2.09 1ceeA19 PRO 123 HD2 -0.01 0.13 0.17 -0.04 3.68 3.93 1ceeA19 PRO 123 HD3 -0.01 0.21 -0.46 -0.04 3.65 3.35 1ceeA19 SER 124 H -0.01 0.14 -0.40 -0.55 8.46 7.64 1ceeA19 SER 124 HA -0.01 0.10 0.36 -0.75 4.49 4.19 1ceeA19 SER 124 HB2 -0.00 0.03 0.07 -0.04 3.95 4.00 1ceeA19 SER 124 HB3 -0.01 -0.03 0.03 -0.04 3.93 3.88 1ceeA19 THR 125 H -0.01 0.53 -0.19 -0.55 8.28 8.07 1ceeA19 THR 125 HA -0.00 0.15 0.79 -0.75 4.39 4.57 1ceeA19 THR 125 HB -0.01 -0.02 0.06 -0.04 4.32 4.31 1ceeA19 THR 125 HG23 -0.00 -0.03 0.00 -0.04 1.22 1.15 1ceeA19 ILE 126 H -0.01 0.63 0.10 -0.55 8.25 8.43 1ceeA19 ILE 126 HA -0.02 0.00 0.33 -0.75 4.18 3.75 1ceeA19 ILE 126 HB -0.01 -0.03 0.08 -0.04 1.89 1.89 1ceeA19 ILE 126 HG12 -0.02 -0.07 -0.04 -0.04 1.49 1.31 1ceeA19 ILE 126 HG13 -0.01 0.11 -0.05 -0.04 1.21 1.21 1ceeA19 ILE 126 HG23 -0.02 0.00 -0.04 -0.04 0.93 0.83 1ceeA19 ILE 126 HD13 -0.01 -0.06 -0.27 -0.04 0.88 0.50 1ceeA19 GLU 127 H -0.01 0.65 -0.14 -0.55 8.60 8.55 1ceeA19 GLU 127 HA -0.01 0.07 0.50 -0.75 4.29 4.10 1ceeA19 GLU 127 HB2 -0.01 0.08 -0.00 -0.04 2.09 2.12 1ceeA19 GLU 127 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 1ceeA19 GLU 127 HG2 -0.01 -0.12 0.02 -0.04 2.34 2.18 1ceeA19 GLU 127 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 1ceeA19 LYS 128 H -0.01 0.10 -0.59 -0.55 8.42 7.37 1ceeA19 LYS 128 HA -0.00 0.06 0.40 -0.75 4.32 4.02 1ceeA19 LYS 128 HB2 -0.00 0.28 0.28 -0.04 1.87 2.38 1ceeA19 LYS 128 HB3 -0.00 0.02 0.28 -0.04 1.79 2.04 1ceeA19 LYS 128 HG2 -0.00 -0.04 -0.20 -0.04 1.46 1.18 1ceeA19 LYS 128 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.47 1ceeA19 LYS 128 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 1ceeA19 LYS 128 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 1ceeA19 LYS 128 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1ceeA19 LYS 128 HE3 -0.00 0.04 0.03 -0.04 2.99 3.02 1ceeA19 LEU 129 H -0.01 0.52 -0.10 -0.55 8.37 8.23 1ceeA19 LEU 129 HA -0.00 0.15 0.86 -0.75 4.35 4.60 1ceeA19 LEU 129 HB2 -0.00 -0.17 0.03 -0.04 1.64 1.45 1ceeA19 LEU 129 HB3 -0.00 0.01 0.03 -0.04 1.64 1.64 1ceeA19 LEU 129 HG -0.01 0.32 0.05 -0.04 1.64 1.96 1ceeA19 LEU 129 HD13 -0.01 0.08 -0.33 -0.04 0.93 0.63 1ceeA19 LEU 129 HD23 -0.01 -0.03 -0.08 -0.04 0.89 0.73 1ceeA19 ALA 130 H -0.01 0.27 -0.17 -0.55 8.40 7.94 1ceeA19 ALA 130 HA -0.02 0.11 0.50 -0.75 4.34 4.18 1ceeA19 ALA 130 HB3 -0.01 -0.04 0.17 -0.04 1.41 1.48 1ceeA19 LYS 131 H -0.01 0.12 -0.83 -0.55 8.42 7.15 1ceeA19 LYS 131 HA -0.01 0.20 0.86 -0.75 4.32 4.61 1ceeA19 LYS 131 HB2 -0.01 -0.03 -0.12 -0.04 1.87 1.67 1ceeA19 LYS 131 HB3 -0.00 0.04 0.02 -0.04 1.79 1.81 1ceeA19 LYS 131 HG2 -0.00 0.02 0.14 -0.04 1.46 1.57 1ceeA19 LYS 131 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.41 1ceeA19 LYS 131 HD2 -0.00 0.02 0.12 -0.04 1.69 1.79 1ceeA19 LYS 131 HD3 -0.00 -0.04 0.05 -0.04 1.68 1.65 1ceeA19 LYS 131 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1ceeA19 LYS 131 HE3 -0.00 0.05 0.00 -0.04 2.99 3.00 1ceeA19 ASN 132 H -0.00 0.63 -0.00 -0.55 8.53 8.60 1ceeA19 ASN 132 HA -0.00 0.21 1.00 -0.75 4.76 5.21 1ceeA19 ASN 132 HB2 -0.00 -0.01 0.29 -0.04 2.88 3.12 1ceeA19 ASN 132 HB3 0.00 -0.07 0.05 -0.04 2.79 2.72 1ceeA19 ASN 132 HD21 -0.00 0.25 0.04 -0.04 7.03 7.27 1ceeA19 ASN 132 HD22 -0.00 -0.10 0.03 -0.04 7.74 7.62 1ceeA19 LYS 133 H -0.00 0.35 0.23 -0.55 8.42 8.44 1ceeA19 LYS 133 HA 0.00 0.05 0.32 -0.75 4.32 3.94 1ceeA19 LYS 133 HB2 0.01 -0.08 0.05 -0.04 1.87 1.81 1ceeA19 LYS 133 HB3 0.01 0.24 0.40 -0.04 1.79 2.40 1ceeA19 LYS 133 HG2 0.00 -0.20 -0.34 -0.04 1.46 0.88 1ceeA19 LYS 133 HG3 0.01 -0.06 -0.13 -0.04 1.46 1.23 1ceeA19 LYS 133 HD2 0.00 0.28 -0.14 -0.04 1.69 1.80 1ceeA19 LYS 133 HD3 0.01 -0.07 -0.08 -0.04 1.68 1.49 1ceeA19 LYS 133 HE2 0.01 0.02 0.03 -0.04 2.99 3.01 1ceeA19 LYS 133 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1ceeA19 GLN 134 H -0.00 0.06 0.21 -0.55 8.47 8.19 1ceeA19 GLN 134 HA 0.00 0.18 0.86 -0.75 4.36 4.64 1ceeA19 GLN 134 HB2 -0.00 -0.04 0.07 -0.04 2.15 2.14 1ceeA19 GLN 134 HB3 -0.01 0.01 -0.07 -0.04 2.02 1.91 1ceeA19 GLN 134 HG2 0.00 0.00 0.06 -0.04 2.40 2.42 1ceeA19 GLN 134 HG3 0.01 0.04 -0.02 -0.04 2.39 2.38 1ceeA19 GLN 134 HE21 0.01 0.01 -0.08 -0.04 6.97 6.87 1ceeA19 GLN 134 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 1ceeA19 LYS 135 H -0.02 0.13 0.06 -0.55 8.42 8.04 1ceeA19 LYS 135 HA -0.03 0.08 0.43 -0.75 4.32 4.05 1ceeA19 LYS 135 HB2 -0.05 0.07 0.03 -0.04 1.87 1.88 1ceeA19 LYS 135 HB3 -0.03 0.24 0.12 -0.04 1.79 2.08 1ceeA19 LYS 135 HG2 -0.02 -0.19 -0.09 -0.04 1.46 1.11 1ceeA19 LYS 135 HG3 -0.05 -0.00 -0.07 -0.04 1.46 1.30 1ceeA19 LYS 135 HD2 -0.02 -0.02 -0.09 -0.04 1.69 1.51 1ceeA19 LYS 135 HD3 -0.02 0.22 -0.34 -0.04 1.68 1.50 1ceeA19 LYS 135 HE2 -0.00 0.26 -0.21 -0.04 2.99 3.00 1ceeA19 LYS 135 HE3 -0.01 -0.15 -0.04 -0.04 2.99 2.75 1ceeA19 PRO 136 HA -0.06 0.16 0.65 -0.51 4.44 4.68 1ceeA19 PRO 136 HB2 -0.05 0.07 -0.02 -0.04 2.28 2.25 1ceeA19 PRO 136 HB3 -0.04 -0.08 0.04 -0.04 2.02 1.89 1ceeA19 PRO 136 HG2 -0.04 0.04 -0.03 -0.04 2.03 1.96 1ceeA19 PRO 136 HG3 -0.03 0.01 0.04 -0.04 2.03 2.00 1ceeA19 PRO 136 HD2 -0.04 0.16 0.21 -0.04 3.68 3.97 1ceeA19 PRO 136 HD3 -0.03 0.10 0.14 -0.04 3.65 3.82 1ceeA19 ILE 137 H -0.07 0.28 0.25 -0.55 8.25 8.16 1ceeA19 ILE 137 HA -0.18 0.17 0.94 -0.75 4.18 4.36 1ceeA19 ILE 137 HB 0.07 -0.08 0.09 -0.04 1.89 1.94 1ceeA19 ILE 137 HG12 -0.04 0.25 0.05 -0.04 1.49 1.70 1ceeA19 ILE 137 HG13 0.20 -0.06 -0.04 -0.04 1.21 1.28 1ceeA19 ILE 137 HG23 -0.37 -0.04 -0.02 -0.04 0.93 0.46 1ceeA19 ILE 137 HD13 -0.42 0.04 -0.19 -0.04 0.88 0.27 1ceeA19 THR 138 H -0.11 0.16 0.16 -0.55 8.28 7.93 1ceeA19 THR 138 HA 0.00 0.23 0.61 -0.75 4.39 4.47 1ceeA19 THR 138 HB -0.00 0.04 0.14 -0.04 4.32 4.46 1ceeA19 THR 138 HG23 -0.04 0.05 0.02 -0.04 1.22 1.21 1ceeA19 PRO 139 HA 0.37 0.11 0.38 -0.51 4.44 4.78 1ceeA19 PRO 139 HB2 0.19 0.08 -0.02 -0.04 2.28 2.49 1ceeA19 PRO 139 HB3 0.19 0.05 0.09 -0.04 2.02 2.31 1ceeA19 PRO 139 HG2 0.07 0.03 0.08 -0.04 2.03 2.17 1ceeA19 PRO 139 HG3 0.06 0.10 0.08 -0.04 2.03 2.22 1ceeA19 PRO 139 HD2 0.03 0.10 0.25 -0.04 3.68 4.02 1ceeA19 PRO 139 HD3 0.06 0.22 0.21 -0.04 3.65 4.09 1ceeA19 GLU 140 H 0.04 0.11 -0.27 -0.55 8.60 7.93 1ceeA19 GLU 140 HA 0.04 0.16 0.54 -0.75 4.29 4.29 1ceeA19 GLU 140 HB2 0.00 0.00 -0.01 -0.04 2.09 2.04 1ceeA19 GLU 140 HB3 0.01 0.08 0.05 -0.04 1.99 2.09 1ceeA19 GLU 140 HG2 0.03 0.07 -0.00 -0.04 2.34 2.40 1ceeA19 GLU 140 HG3 0.04 -0.11 0.01 -0.04 2.34 2.24 1ceeA19 THR 141 H -0.03 0.07 -0.36 -0.55 8.28 7.42 1ceeA19 THR 141 HA -0.00 0.14 0.47 -0.75 4.39 4.25 1ceeA19 THR 141 HB -0.14 0.10 0.14 -0.04 4.32 4.38 1ceeA19 THR 141 HG23 -0.35 0.02 -0.03 -0.04 1.22 0.83 1ceeA19 ALA 142 H -0.14 0.37 -0.14 -0.55 8.40 7.95 1ceeA19 ALA 142 HA -0.11 0.10 0.39 -0.75 4.34 3.96 1ceeA19 ALA 142 HB3 -0.95 0.03 -0.01 -0.04 1.41 0.44 1ceeA19 GLU 143 H -0.33 0.32 -0.30 -0.55 8.60 7.75 1ceeA19 GLU 143 HA -0.05 0.02 0.36 -0.75 4.29 3.87 1ceeA19 GLU 143 HB2 0.08 0.18 0.20 -0.04 2.09 2.51 1ceeA19 GLU 143 HB3 0.01 0.08 0.09 -0.04 1.99 2.12 1ceeA19 GLU 143 HG2 0.12 -0.04 0.06 -0.04 2.34 2.43 1ceeA19 GLU 143 HG3 0.11 0.00 0.03 -0.04 2.34 2.45 1ceeA19 LYS 144 H -0.05 0.37 -0.30 -0.55 8.42 7.89 1ceeA19 LYS 144 HA -0.02 0.02 0.30 -0.75 4.32 3.86 1ceeA19 LYS 144 HB2 -0.00 0.09 0.17 -0.04 1.87 2.09 1ceeA19 LYS 144 HB3 0.01 0.12 0.00 -0.04 1.79 1.88 1ceeA19 LYS 144 HG2 -0.01 -0.01 0.09 -0.04 1.46 1.49 1ceeA19 LYS 144 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.45 1ceeA19 LYS 144 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1ceeA19 LYS 144 HD3 0.04 0.02 0.00 -0.04 1.68 1.70 1ceeA19 LYS 144 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1ceeA19 LYS 144 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1ceeA19 LEU 145 H -0.13 0.32 -0.84 -0.55 8.37 7.18 1ceeA19 LEU 145 HA -0.16 0.07 0.69 -0.75 4.35 4.20 1ceeA19 LEU 145 HB2 -0.31 0.16 0.16 -0.04 1.64 1.60 1ceeA19 LEU 145 HB3 -0.34 -0.03 0.01 -0.04 1.64 1.23 1ceeA19 LEU 145 HG -0.14 0.12 0.09 -0.04 1.64 1.67 1ceeA19 LEU 145 HD13 -1.24 -0.03 -0.03 -0.04 0.93 -0.40 1ceeA19 LEU 145 HD23 -0.32 -0.00 -0.07 -0.04 0.89 0.46 1ceeA19 ALA 146 H -0.14 0.49 0.14 -0.55 8.40 8.35 1ceeA19 ALA 146 HA -0.03 -0.00 0.29 -0.75 4.34 3.84 1ceeA19 ALA 146 HB3 0.04 -0.01 -0.04 -0.04 1.41 1.35 1ceeA19 ARG 147 H -0.03 0.29 -0.60 -0.55 8.46 7.57 1ceeA19 ARG 147 HA 0.01 0.24 0.70 -0.75 4.34 4.54 1ceeA19 ARG 147 HB2 0.00 -0.00 0.01 -0.04 1.90 1.87 1ceeA19 ARG 147 HB3 0.00 -0.04 -0.06 -0.04 1.80 1.66 1ceeA19 ARG 147 HG2 -0.02 0.17 0.06 -0.04 1.67 1.84 1ceeA19 ARG 147 HG3 -0.01 -0.02 -0.16 -0.04 1.67 1.43 1ceeA19 ARG 147 HD2 -0.00 -0.04 -0.16 -0.04 3.22 2.97 1ceeA19 ARG 147 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.17 1ceeA19 ASP 148 H -0.05 0.26 -0.07 -0.55 8.40 7.99 1ceeA19 ASP 148 HA -0.03 0.06 0.56 -0.75 4.63 4.47 1ceeA19 ASP 148 HB2 -0.06 0.22 0.29 -0.04 2.71 3.12 1ceeA19 ASP 148 HB3 -0.09 -0.01 0.15 -0.04 2.70 2.70 1ceeA19 LEU 149 H -0.06 0.72 -0.10 -0.55 8.37 8.39 1ceeA19 LEU 149 HA -0.08 0.16 0.69 -0.75 4.35 4.36 1ceeA19 LEU 149 HB2 -0.10 0.07 0.02 -0.04 1.64 1.59 1ceeA19 LEU 149 HB3 -0.13 -0.05 0.15 -0.04 1.64 1.57 1ceeA19 LEU 149 HG -0.15 -0.04 -0.03 -0.04 1.64 1.37 1ceeA19 LEU 149 HD13 -0.24 -0.01 -0.11 -0.04 0.93 0.52 1ceeA19 LEU 149 HD23 -0.16 0.04 0.14 -0.04 0.89 0.87 1ceeA19 LYS 150 H 0.01 0.24 -0.82 -0.55 8.42 7.29 1ceeA19 LYS 150 HA 0.06 0.05 0.23 -0.75 4.32 3.91 1ceeA19 LYS 150 HB2 0.21 0.17 -0.21 -0.04 1.87 2.00 1ceeA19 LYS 150 HB3 0.15 -0.01 0.14 -0.04 1.79 2.04 1ceeA19 LYS 150 HG2 0.04 -0.02 0.00 -0.04 1.46 1.44 1ceeA19 LYS 150 HG3 0.03 -0.00 -0.21 -0.04 1.46 1.23 1ceeA19 LYS 150 HD2 0.12 0.09 0.00 -0.04 1.69 1.86 1ceeA19 LYS 150 HD3 0.04 -0.08 -0.01 -0.04 1.68 1.59 1ceeA19 LYS 150 HE2 0.01 -0.02 -0.12 -0.04 2.99 2.82 1ceeA19 LYS 150 HE3 0.09 0.11 -0.01 -0.04 2.99 3.14 1ceeA19 ALA 151 H 0.06 -0.07 -0.65 -0.55 8.40 7.20 1ceeA19 ALA 151 HA 0.25 0.05 0.55 -0.75 4.34 4.44 1ceeA19 ALA 151 HB3 0.06 -0.07 0.09 -0.04 1.41 1.45 1ceeA19 VAL 152 H 0.11 0.20 0.27 -0.55 8.24 8.27 1ceeA19 VAL 152 HA 0.03 0.12 0.38 -0.75 4.13 3.91 1ceeA19 VAL 152 HB 0.02 0.03 -0.00 -0.04 2.12 2.13 1ceeA19 VAL 152 HG13 -0.03 0.04 0.08 -0.04 0.97 1.01 1ceeA19 VAL 152 HG23 0.05 0.00 -0.20 -0.04 0.95 0.76 1ceeA19 LYS 153 H 0.07 0.16 -0.14 -0.55 8.42 7.96 1ceeA19 LYS 153 HA 0.07 0.12 0.33 -0.75 4.32 4.08 1ceeA19 LYS 153 HB2 0.03 0.08 -0.52 -0.04 1.87 1.42 1ceeA19 LYS 153 HB3 0.03 -0.10 -0.22 -0.04 1.79 1.45 1ceeA19 LYS 153 HG2 0.02 -0.06 0.02 -0.04 1.46 1.40 1ceeA19 LYS 153 HG3 0.04 0.03 0.18 -0.04 1.46 1.67 1ceeA19 LYS 153 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.57 1ceeA19 LYS 153 HD3 0.01 -0.09 -0.01 -0.04 1.68 1.56 1ceeA19 LYS 153 HE2 0.03 0.24 0.17 -0.04 2.99 3.39 1ceeA19 LYS 153 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 1ceeA19 TYR 154 H 0.13 0.19 0.13 -0.55 8.29 8.19 1ceeA19 TYR 154 HA 0.01 0.22 1.02 -0.75 4.56 5.05 1ceeA19 TYR 154 HB2 -0.00 0.03 -0.04 -0.04 3.06 3.00 1ceeA19 TYR 154 HB3 0.01 -0.02 0.13 -0.04 2.98 3.07 1ceeA19 TYR 154 HD2 0.03 0.07 0.03 -0.04 7.15 7.24 1ceeA19 TYR 154 HE2 0.12 -0.05 0.04 -0.04 6.85 6.92 1ceeA19 VAL 155 H 0.01 0.78 0.36 -0.55 8.24 8.84 1ceeA19 VAL 155 HA -0.39 0.16 0.80 -0.75 4.13 3.94 1ceeA19 VAL 155 HB -0.14 -0.11 0.17 -0.04 2.12 2.00 1ceeA19 VAL 155 HG13 -0.08 0.01 -0.32 -0.04 0.97 0.54 1ceeA19 VAL 155 HG23 -0.07 0.03 -0.18 -0.04 0.95 0.69 1ceeA19 GLU 156 H -0.17 0.19 0.24 -0.55 8.60 8.32 1ceeA19 GLU 156 HA -0.04 0.06 0.99 -0.75 4.29 4.55 1ceeA19 GLU 156 HB2 -0.13 -0.03 -0.03 -0.04 2.09 1.86 1ceeA19 GLU 156 HB3 -0.05 0.02 0.03 -0.04 1.99 1.95 1ceeA19 GLU 156 HG2 0.04 0.03 0.20 -0.04 2.34 2.57 1ceeA19 GLU 156 HG3 -0.01 0.01 -0.10 -0.04 2.34 2.20 1ceeA19 CYS 157 H -0.04 0.69 0.33 -0.55 8.50 8.93 1ceeA19 CYS 157 HA -0.04 -0.05 0.31 -0.75 4.58 4.04 1ceeA19 CYS 157 HB2 -0.07 -0.05 -0.14 -0.04 2.97 2.67 1ceeA19 CYS 157 HB3 -0.14 0.16 -0.43 -0.04 2.97 2.52 1ceeA19 SER 158 H 0.01 0.08 -0.11 -0.55 8.46 7.89 1ceeA19 SER 158 HA 0.03 0.12 0.94 -0.75 4.49 4.82 1ceeA19 SER 158 HB2 0.01 0.10 0.08 -0.04 3.95 4.09 1ceeA19 SER 158 HB3 0.01 -0.01 0.16 -0.04 3.93 4.06 1ceeA19 ALA 159 H 0.08 0.21 0.08 -0.55 8.40 8.23 1ceeA19 ALA 159 HA 0.12 0.20 0.44 -0.75 4.34 4.34 1ceeA19 ALA 159 HB3 0.10 0.05 -0.08 -0.04 1.41 1.43 1ceeA19 LEU 160 H 0.10 -0.22 -0.43 -0.55 8.37 7.27 1ceeA19 LEU 160 HA 0.06 0.33 0.81 -0.75 4.35 4.80 1ceeA19 LEU 160 HB2 0.05 -0.01 0.01 -0.04 1.64 1.65 1ceeA19 LEU 160 HB3 0.02 -0.14 0.06 -0.04 1.64 1.53 1ceeA19 LEU 160 HG -0.06 0.07 -0.15 -0.04 1.64 1.45 1ceeA19 LEU 160 HD13 -0.33 0.03 0.05 -0.04 0.93 0.65 1ceeA19 LEU 160 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.77 1ceeA19 THR 161 H 0.04 -0.22 -0.00 -0.55 8.28 7.54 1ceeA19 THR 161 HA 0.01 0.38 0.89 -0.75 4.39 4.92 1ceeA19 THR 161 HB 0.01 -0.16 0.02 -0.04 4.32 4.15 1ceeA19 THR 161 HG23 0.00 0.04 0.07 -0.04 1.22 1.30 1ceeA19 GLN 162 H 0.05 0.13 0.02 -0.55 8.47 8.13 1ceeA19 GLN 162 HA 0.07 0.09 0.37 -0.75 4.36 4.14 1ceeA19 GLN 162 HB2 0.04 0.29 0.24 -0.04 2.15 2.68 1ceeA19 GLN 162 HB3 0.07 -0.11 0.19 -0.04 2.02 2.13 1ceeA19 GLN 162 HG2 0.08 0.05 -0.10 -0.04 2.40 2.38 1ceeA19 GLN 162 HG3 0.05 -0.11 -0.62 -0.04 2.39 1.67 1ceeA19 GLN 162 HE21 0.05 -0.01 -0.03 -0.04 6.97 6.94 1ceeA19 GLN 162 HE22 0.03 0.03 -0.03 -0.04 7.69 7.68 1ceeA19 LYS 163 H 0.02 -0.03 -0.24 -0.55 8.42 7.62 1ceeA19 LYS 163 HA 0.01 0.21 0.45 -0.75 4.32 4.23 1ceeA19 LYS 163 HB2 0.00 0.12 0.01 -0.04 1.87 1.97 1ceeA19 LYS 163 HB3 0.00 -0.16 0.11 -0.04 1.79 1.70 1ceeA19 LYS 163 HG2 -0.01 0.02 -0.05 -0.04 1.46 1.38 1ceeA19 LYS 163 HG3 -0.02 -0.02 -0.22 -0.04 1.46 1.16 1ceeA19 LYS 163 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.67 1ceeA19 LYS 163 HD3 -0.01 0.06 -0.05 -0.04 1.68 1.64 1ceeA19 LYS 163 HE2 -0.02 0.05 -0.07 -0.04 2.99 2.91 1ceeA19 LYS 163 HE3 -0.02 -0.05 -0.28 -0.04 2.99 2.59 1ceeA19 GLY 164 H 0.00 0.42 0.33 -0.55 8.43 8.64 1ceeA19 GLY 164 HA2 -0.03 0.02 0.41 -0.51 4.01 3.90 1ceeA19 GLY 164 HA3 -0.05 0.23 0.48 -0.51 4.01 4.16 1ceeA19 LEU 165 H 0.01 0.01 -0.97 -0.55 8.37 6.87 1ceeA19 LEU 165 HA -0.04 0.02 0.28 -0.75 4.35 3.85 1ceeA19 LEU 165 HB2 0.06 -0.19 -0.17 -0.04 1.64 1.30 1ceeA19 LEU 165 HB3 0.09 0.04 0.03 -0.04 1.64 1.75 1ceeA19 LEU 165 HG 0.25 0.13 -0.28 -0.04 1.64 1.69 1ceeA19 LEU 165 HD13 0.25 -0.01 -0.16 -0.04 0.93 0.97 1ceeA19 LEU 165 HD23 0.14 0.01 -0.22 -0.04 0.89 0.78 1ceeA19 LYS 166 H 0.10 0.15 -0.17 -0.55 8.42 7.94 1ceeA19 LYS 166 HA 0.35 0.18 0.58 -0.75 4.32 4.67 1ceeA19 LYS 166 HB2 0.20 0.04 0.08 -0.04 1.87 2.14 1ceeA19 LYS 166 HB3 0.12 -0.02 0.05 -0.04 1.79 1.91 1ceeA19 LYS 166 HG2 0.30 -0.03 0.02 -0.04 1.46 1.71 1ceeA19 LYS 166 HG3 0.25 0.09 0.03 -0.04 1.46 1.79 1ceeA19 LYS 166 HD2 0.08 0.03 -0.01 -0.04 1.69 1.75 1ceeA19 LYS 166 HD3 0.09 -0.03 -0.08 -0.04 1.68 1.62 1ceeA19 LYS 166 HE2 0.05 0.05 -0.01 -0.04 2.99 3.04 1ceeA19 LYS 166 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 1ceeA19 ASN 167 H 0.04 -0.04 -0.20 -0.55 8.53 7.79 1ceeA19 ASN 167 HA 0.04 0.12 0.38 -0.75 4.76 4.54 1ceeA19 ASN 167 HB2 0.00 -0.06 0.15 -0.04 2.88 2.93 1ceeA19 ASN 167 HB3 -0.03 0.02 0.14 -0.04 2.79 2.88 1ceeA19 ASN 167 HD21 0.00 -0.04 0.03 -0.04 7.03 6.99 1ceeA19 ASN 167 HD22 -0.00 0.06 0.00 -0.04 7.74 7.76 1ceeA19 VAL 168 H -0.08 0.81 0.01 -0.55 8.24 8.43 1ceeA19 VAL 168 HA -0.10 0.02 0.30 -0.75 4.13 3.60 1ceeA19 VAL 168 HB -0.16 0.08 0.02 -0.04 2.12 2.01 1ceeA19 VAL 168 HG13 -0.40 -0.04 -0.07 -0.04 0.97 0.42 1ceeA19 VAL 168 HG23 -0.29 -0.04 -0.27 -0.04 0.95 0.32 1ceeA19 PHE 169 H -0.25 0.32 -0.29 -0.55 8.34 7.57 1ceeA19 PHE 169 HA -0.11 -0.03 0.31 -0.75 4.62 4.04 1ceeA19 PHE 169 HB2 -0.49 0.17 0.08 -0.04 3.15 2.87 1ceeA19 PHE 169 HB3 -0.08 -0.00 -0.04 -0.04 3.06 2.89 1ceeA19 PHE 169 HD2 -0.80 0.10 0.04 -0.04 7.28 6.59 1ceeA19 PHE 169 HE2 -0.18 -0.02 -0.12 -0.04 7.38 7.01 1ceeA19 PHE 169 HZ -0.05 -0.07 -0.13 -0.04 7.32 7.02 1ceeA19 ASP 170 H 0.10 0.34 -0.50 -0.55 8.40 7.80 1ceeA19 ASP 170 HA 0.11 -0.02 0.38 -0.75 4.63 4.34 1ceeA19 ASP 170 HB2 0.07 0.12 0.22 -0.04 2.71 3.08 1ceeA19 ASP 170 HB3 0.04 -0.01 -0.04 -0.04 2.70 2.65 1ceeA19 GLU 171 H 0.01 0.43 -0.26 -0.55 8.60 8.23 1ceeA19 GLU 171 HA 0.01 0.09 0.46 -0.75 4.29 4.10 1ceeA19 GLU 171 HB2 -0.03 0.05 0.13 -0.04 2.09 2.20 1ceeA19 GLU 171 HB3 -0.00 -0.03 -0.17 -0.04 1.99 1.75 1ceeA19 GLU 171 HG2 -0.01 -0.01 -0.11 -0.04 2.34 2.17 1ceeA19 GLU 171 HG3 -0.03 -0.07 -0.13 -0.04 2.34 2.07 1ceeA19 ALA 172 H 0.00 0.65 -0.03 -0.55 8.40 8.48 1ceeA19 ALA 172 HA 0.03 0.02 0.28 -0.75 4.34 3.92 1ceeA19 ALA 172 HB3 0.05 -0.00 0.00 -0.04 1.41 1.42 1ceeA19 ILE 173 H 0.10 0.51 -0.07 -0.55 8.25 8.24 1ceeA19 ILE 173 HA 0.07 -0.04 0.35 -0.75 4.18 3.81 1ceeA19 ILE 173 HB 0.08 0.07 0.07 -0.04 1.89 2.07 1ceeA19 ILE 173 HG12 0.13 -0.08 0.01 -0.04 1.49 1.51 1ceeA19 ILE 173 HG13 0.15 -0.09 0.06 -0.04 1.21 1.29 1ceeA19 ILE 173 HG23 0.07 -0.02 -0.12 -0.04 0.93 0.82 1ceeA19 ILE 173 HD13 0.19 -0.02 -0.07 -0.04 0.88 0.94 1ceeA19 LEU 174 H 0.04 0.32 -0.34 -0.55 8.37 7.84 1ceeA19 LEU 174 HA 0.01 -0.06 0.26 -0.75 4.35 3.81 1ceeA19 LEU 174 HB2 0.01 -0.08 0.14 -0.04 1.64 1.67 1ceeA19 LEU 174 HB3 0.02 0.10 0.23 -0.04 1.64 1.95 1ceeA19 LEU 174 HG 0.01 0.09 -0.29 -0.04 1.64 1.41 1ceeA19 LEU 174 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 1ceeA19 LEU 174 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.77 1ceeA19 ALA 175 H 0.03 0.22 -0.88 -0.55 8.40 7.22 1ceeA19 ALA 175 HA 0.00 0.09 0.62 -0.75 4.34 4.30 1ceeA19 ALA 175 HB3 0.01 -0.04 0.02 -0.04 1.41 1.36 1ceeA19 ALA 176 H 0.02 0.74 0.25 -0.55 8.40 8.85 1ceeA19 ALA 176 HA -0.03 -0.00 0.29 -0.75 4.34 3.85 1ceeA19 ALA 176 HB3 0.01 -0.09 0.07 -0.04 1.41 1.36 1ceeA19 LEU 177 H 0.03 0.38 -0.21 -0.55 8.37 8.02 1ceeA19 LEU 177 HA 0.03 0.02 0.40 -0.75 4.35 4.04 1ceeA19 LEU 177 HB2 0.03 0.09 -0.07 -0.04 1.64 1.65 1ceeA19 LEU 177 HB3 0.05 -0.09 0.14 -0.04 1.64 1.69 1ceeA19 LEU 177 HG 0.06 -0.06 -0.01 -0.04 1.64 1.59 1ceeA19 LEU 177 HD13 0.08 -0.02 -0.15 -0.04 0.93 0.79 1ceeA19 LEU 177 HD23 0.11 -0.00 -0.07 -0.04 0.89 0.88 1ceeA19 GLU 178 H 0.03 0.14 0.18 -0.55 8.60 8.40 1ceeA19 GLU 178 HA 0.01 0.20 0.54 -0.75 4.29 4.28 1ceeA19 GLU 178 HB2 0.00 0.02 0.12 -0.04 2.09 2.19 1ceeA19 GLU 178 HB3 0.00 0.15 -0.36 -0.04 1.99 1.73 1ceeA19 GLU 178 HG2 0.01 -0.11 -0.23 -0.04 2.34 1.96 1ceeA19 GLU 178 HG3 0.01 -0.04 -0.14 -0.04 2.34 2.12 1ceeA19 PRO 179 HA 0.01 0.06 0.17 -0.51 4.44 4.17 1ceeA19 PRO 179 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 1ceeA19 PRO 179 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 1ceeA19 PRO 179 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 1ceeA19 PRO 179 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 1ceeA19 PRO 179 HD2 0.00 0.17 0.21 -0.04 3.68 4.02 1ceeA19 PRO 179 HD3 0.00 0.14 0.14 -0.04 3.65 3.89