============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 28 1.000 19.890 -15.627 -6.700 -99.200 -91.000 TYR 30 0.840 24.063 -13.297 3.137 -99.200 -91.000 PHE 37 1.000 6.737 -10.493 0.720 -99.200 -91.000 TYR 49 0.840 1.270 -18.653 -3.503 -99.200 -91.000 TYR 51 0.840 2.737 -10.967 -11.357 -99.200 -91.000 TYR 52 0.840 5.053 -8.950 -5.010 -99.200 -91.000 HIS 53 0.900 9.750 -15.470 -7.113 -99.200 -91.000 TYR 55 0.840 15.260 -13.547 -5.463 -99.200 -91.000 TYR 80 0.840 7.950 -4.323 -5.060 -99.200 -91.000 TYR 81 0.840 17.327 -1.783 0.260 -99.200 -91.000 HIS 85 0.900 13.857 -9.120 8.937 -99.200 -91.000 TYR 86 0.840 9.473 -9.963 4.660 -99.200 -91.000 PHE 89 1.000 7.843 -4.727 2.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c54A12 ASP 1 HA -0.02 -0.14 -0.11 -0.75 4.63 3.61 1c54A12 ASP 1 HB2 0.05 -0.10 0.04 -0.04 2.71 2.65 1c54A12 ASP 1 HB3 0.01 -0.05 -0.07 -0.04 2.70 2.56 1c54A12 VAL 2 H 0.08 -0.05 0.12 -0.55 8.24 7.85 1c54A12 VAL 2 HA 0.19 0.18 0.58 -0.75 4.13 4.32 1c54A12 VAL 2 HB 0.16 -0.02 0.11 -0.04 2.12 2.33 1c54A12 VAL 2 HG13 0.25 -0.05 -0.03 -0.04 0.97 1.10 1c54A12 VAL 2 HG23 0.35 -0.02 0.06 -0.04 0.95 1.30 1c54A12 SER 3 H 0.14 0.32 0.38 -0.55 8.46 8.75 1c54A12 SER 3 HA 0.07 0.14 0.48 -0.75 4.49 4.43 1c54A12 SER 3 HB2 0.09 -0.04 0.18 -0.04 3.95 4.14 1c54A12 SER 3 HB3 0.06 -0.04 0.20 -0.04 3.93 4.11 1c54A12 GLY 4 H 0.11 0.03 -0.54 -0.55 8.43 7.48 1c54A12 GLY 4 HA2 0.06 -0.02 0.22 -0.51 4.01 3.76 1c54A12 GLY 4 HA3 0.05 0.21 0.80 -0.51 4.01 4.56 1c54A12 THR 5 H 0.04 0.10 0.10 -0.55 8.28 7.98 1c54A12 THR 5 HA 0.06 0.10 0.60 -0.75 4.39 4.40 1c54A12 THR 5 HB 0.01 -0.01 -0.07 -0.04 4.32 4.21 1c54A12 THR 5 HG23 0.00 -0.04 -0.32 -0.04 1.22 0.82 1c54A12 VAL 6 H 0.01 0.67 0.04 -0.55 8.24 8.40 1c54A12 VAL 6 HA -0.03 0.04 0.66 -0.75 4.13 4.04 1c54A12 VAL 6 HB -0.00 0.22 -0.12 -0.04 2.12 2.18 1c54A12 VAL 6 HG13 -0.23 -0.03 -0.07 -0.04 0.97 0.60 1c54A12 VAL 6 HG23 -0.04 0.03 -0.06 -0.04 0.95 0.84 1c54A12 CYS 7 H -0.03 0.22 0.04 -0.55 8.50 8.19 1c54A12 CYS 7 HA -0.03 -0.01 0.68 -0.75 4.58 4.47 1c54A12 CYS 7 HB2 -0.03 0.06 0.15 -0.04 2.97 3.11 1c54A12 CYS 7 HB3 -0.03 -0.06 0.13 -0.04 2.97 2.97 1c54A12 LEU 8 H -0.04 0.64 0.27 -0.55 8.37 8.70 1c54A12 LEU 8 HA -0.07 0.08 0.40 -0.75 4.35 4.01 1c54A12 LEU 8 HB2 -0.04 -0.04 -0.17 -0.04 1.64 1.35 1c54A12 LEU 8 HB3 -0.03 0.06 0.05 -0.04 1.64 1.68 1c54A12 LEU 8 HG -0.04 0.07 -0.06 -0.04 1.64 1.58 1c54A12 LEU 8 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.75 1c54A12 LEU 8 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.80 1c54A12 SER 9 H -0.03 -0.03 -0.21 -0.55 8.46 7.64 1c54A12 SER 9 HA -0.03 0.10 0.17 -0.75 4.49 3.98 1c54A12 SER 9 HB2 -0.02 0.05 0.04 -0.04 3.95 3.98 1c54A12 SER 9 HB3 -0.03 -0.04 0.02 -0.04 3.93 3.84 1c54A12 ALA 10 H -0.05 0.08 -0.64 -0.55 8.40 7.25 1c54A12 ALA 10 HA -0.04 0.06 0.50 -0.75 4.34 4.11 1c54A12 ALA 10 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 1c54A12 LEU 11 H -0.09 0.22 -0.31 -0.55 8.37 7.65 1c54A12 LEU 11 HA -0.17 0.04 0.62 -0.75 4.35 4.09 1c54A12 LEU 11 HB2 -0.12 0.08 0.15 -0.04 1.64 1.71 1c54A12 LEU 11 HB3 -0.14 -0.06 0.06 -0.04 1.64 1.46 1c54A12 LEU 11 HG -0.31 0.01 -0.10 -0.04 1.64 1.20 1c54A12 LEU 11 HD13 -0.26 -0.04 -0.07 -0.04 0.93 0.52 1c54A12 LEU 11 HD23 -0.94 -0.00 -0.01 -0.04 0.89 -0.10 1c54A12 PRO 12 HA -0.02 0.21 0.50 -0.51 4.44 4.62 1c54A12 PRO 12 HB2 0.01 -0.13 0.10 -0.04 2.28 2.23 1c54A12 PRO 12 HB3 0.01 0.10 0.14 -0.04 2.02 2.22 1c54A12 PRO 12 HG2 0.04 -0.08 0.00 -0.04 2.03 1.95 1c54A12 PRO 12 HG3 0.07 0.09 0.07 -0.04 2.03 2.21 1c54A12 PRO 12 HD2 -0.12 0.03 0.21 -0.04 3.68 3.76 1c54A12 PRO 12 HD3 -0.05 0.20 0.18 -0.04 3.65 3.94 1c54A12 PRO 13 HA -0.02 0.13 0.43 -0.51 4.44 4.47 1c54A12 PRO 13 HB2 -0.01 0.03 0.07 -0.04 2.28 2.33 1c54A12 PRO 13 HB3 -0.01 0.08 0.12 -0.04 2.02 2.16 1c54A12 PRO 13 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 1c54A12 PRO 13 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 1c54A12 PRO 13 HD2 -0.01 0.07 0.24 -0.04 3.68 3.94 1c54A12 PRO 13 HD3 -0.01 0.22 0.21 -0.04 3.65 4.03 1c54A12 GLU 14 H -0.00 0.13 -0.30 -0.55 8.60 7.88 1c54A12 GLU 14 HA -0.02 0.11 0.41 -0.75 4.29 4.04 1c54A12 GLU 14 HB2 0.00 0.27 0.03 -0.04 2.09 2.35 1c54A12 GLU 14 HB3 -0.03 -0.04 -0.04 -0.04 1.99 1.84 1c54A12 GLU 14 HG2 -0.01 -0.08 -0.11 -0.04 2.34 2.10 1c54A12 GLU 14 HG3 -0.00 0.02 0.04 -0.04 2.34 2.35 1c54A12 ALA 15 H 0.00 0.40 -0.52 -0.55 8.40 7.74 1c54A12 ALA 15 HA 0.09 0.09 0.39 -0.75 4.34 4.16 1c54A12 ALA 15 HB3 -0.01 0.05 0.07 -0.04 1.41 1.47 1c54A12 THR 16 H -0.01 0.30 -0.06 -0.55 8.28 7.95 1c54A12 THR 16 HA -0.01 -0.02 0.26 -0.75 4.39 3.85 1c54A12 THR 16 HB -0.02 0.08 0.07 -0.04 4.32 4.41 1c54A12 THR 16 HG23 -0.03 0.03 -0.13 -0.04 1.22 1.05 1c54A12 ASP 17 H -0.01 0.13 -0.94 -0.55 8.40 7.03 1c54A12 ASP 17 HA -0.05 0.05 0.34 -0.75 4.63 4.22 1c54A12 ASP 17 HB2 -0.03 -0.01 0.06 -0.04 2.71 2.69 1c54A12 ASP 17 HB3 -0.03 0.08 0.20 -0.04 2.70 2.92 1c54A12 THR 18 H 0.01 0.31 0.03 -0.55 8.28 8.08 1c54A12 THR 18 HA 0.03 0.04 0.29 -0.75 4.39 3.99 1c54A12 THR 18 HB 0.08 0.00 0.12 -0.04 4.32 4.49 1c54A12 THR 18 HG23 0.20 0.11 -0.03 -0.04 1.22 1.46 1c54A12 LEU 19 H 0.01 0.32 -0.14 -0.55 8.37 8.01 1c54A12 LEU 19 HA -0.03 -0.03 0.36 -0.75 4.35 3.90 1c54A12 LEU 19 HB2 -0.02 0.07 0.12 -0.04 1.64 1.77 1c54A12 LEU 19 HB3 -0.03 -0.01 0.06 -0.04 1.64 1.62 1c54A12 LEU 19 HG 0.00 -0.01 -0.09 -0.04 1.64 1.50 1c54A12 LEU 19 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.87 1c54A12 LEU 19 HD23 0.06 0.05 -0.07 -0.04 0.89 0.90 1c54A12 ASN 20 H -0.06 0.68 -0.28 -0.55 8.53 8.31 1c54A12 ASN 20 HD21 -0.05 0.00 -0.04 -0.04 7.03 6.90 1c54A12 ASN 20 HD22 -0.05 -0.03 -0.01 -0.04 7.74 7.60 1c54A12 ASN 20 HA -0.09 -0.04 0.32 -0.75 4.76 4.20 1c54A12 ASN 20 HB2 -0.07 0.25 0.19 -0.04 2.88 3.22 1c54A12 ASN 20 HB3 -0.11 0.07 0.14 -0.04 2.79 2.85 1c54A12 LEU 21 H -0.17 0.45 0.01 -0.55 8.37 8.12 1c54A12 LEU 21 HA -0.49 0.08 0.27 -0.75 4.35 3.45 1c54A12 LEU 21 HB2 -0.27 0.10 0.17 -0.04 1.64 1.60 1c54A12 LEU 21 HB3 -1.61 -0.08 -0.00 -0.04 1.64 -0.10 1c54A12 LEU 21 HG -0.17 0.26 0.01 -0.04 1.64 1.70 1c54A12 LEU 21 HD13 0.06 -0.05 -0.02 -0.04 0.93 0.88 1c54A12 LEU 21 HD23 -0.27 0.01 -0.04 -0.04 0.89 0.54 1c54A12 ILE 22 H -0.18 0.68 -0.08 -0.55 8.25 8.12 1c54A12 ILE 22 HA -0.15 0.03 0.53 -0.75 4.18 3.84 1c54A12 ILE 22 HB -0.12 0.09 0.13 -0.04 1.89 1.95 1c54A12 ILE 22 HG12 -0.60 -0.06 -0.06 -0.04 1.49 0.72 1c54A12 ILE 22 HG13 -0.46 -0.01 -0.08 -0.04 1.21 0.62 1c54A12 ILE 22 HG23 -0.10 -0.03 -0.11 -0.04 0.93 0.66 1c54A12 ILE 22 HD13 -0.04 0.02 -0.26 -0.04 0.88 0.57 1c54A12 ALA 23 H -0.12 0.52 -0.06 -0.55 8.40 8.20 1c54A12 ALA 23 HA -0.07 0.01 0.51 -0.75 4.34 4.03 1c54A12 ALA 23 HB3 -0.07 -0.02 0.14 -0.04 1.41 1.42 1c54A12 SER 24 H -0.15 0.88 0.12 -0.55 8.46 8.77 1c54A12 SER 24 HA -0.09 -0.01 0.40 -0.75 4.49 4.04 1c54A12 SER 24 HB2 -0.13 0.02 0.10 -0.04 3.95 3.90 1c54A12 SER 24 HB3 -0.20 0.06 -0.04 -0.04 3.93 3.70 1c54A12 ASP 25 H -0.16 0.06 -0.77 -0.55 8.40 6.99 1c54A12 ASP 25 HA -0.01 -0.02 0.28 -0.75 4.63 4.12 1c54A12 ASP 25 HB2 -0.04 0.03 -0.32 -0.04 2.71 2.34 1c54A12 ASP 25 HB3 -0.01 0.03 0.16 -0.04 2.70 2.84 1c54A12 GLY 26 H -0.61 0.50 -0.02 -0.55 8.43 7.76 1c54A12 GLY 26 HA2 -0.88 -0.03 -0.13 -0.51 4.01 2.46 1c54A12 GLY 26 HA3 -0.07 -0.00 0.53 -0.51 4.01 3.95 1c54A12 PRO 27 HA 0.11 0.03 0.36 -0.51 4.44 4.43 1c54A12 PRO 27 HB2 0.06 0.07 0.00 -0.04 2.28 2.37 1c54A12 PRO 27 HB3 0.05 0.03 0.10 -0.04 2.02 2.15 1c54A12 PRO 27 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.03 1c54A12 PRO 27 HG3 0.00 0.01 0.06 -0.04 2.03 2.06 1c54A12 PRO 27 HD2 -0.06 0.07 0.33 -0.04 3.68 3.98 1c54A12 PRO 27 HD3 -0.03 0.12 0.10 -0.04 3.65 3.79 1c54A12 PHE 28 H 0.43 0.15 0.09 -0.55 8.34 8.46 1c54A12 PHE 28 HA 0.03 0.15 0.80 -0.75 4.62 4.85 1c54A12 PHE 28 HB2 0.08 0.05 0.01 -0.04 3.15 3.26 1c54A12 PHE 28 HB3 0.09 0.02 -0.04 -0.04 3.06 3.09 1c54A12 PHE 28 HD2 0.06 -0.00 -0.02 -0.04 7.28 7.27 1c54A12 PHE 28 HE2 -0.18 0.04 -0.25 -0.04 7.38 6.95 1c54A12 PHE 28 HZ -0.32 0.02 -0.22 -0.04 7.32 6.76 1c54A12 PRO 29 HA 0.12 0.11 0.52 -0.51 4.44 4.69 1c54A12 PRO 29 HB2 0.14 -0.00 0.03 -0.04 2.28 2.40 1c54A12 PRO 29 HB3 0.07 0.05 0.05 -0.04 2.02 2.15 1c54A12 PRO 29 HG2 0.03 -0.10 0.15 -0.04 2.03 2.07 1c54A12 PRO 29 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 1c54A12 PRO 29 HD2 0.17 0.07 0.20 -0.04 3.68 4.08 1c54A12 PRO 29 HD3 0.03 0.27 0.17 -0.04 3.65 4.08 1c54A12 TYR 30 H 0.29 0.07 0.05 -0.55 8.29 8.15 1c54A12 TYR 30 HA 0.04 0.05 0.42 -0.75 4.56 4.32 1c54A12 TYR 30 HB2 0.09 0.07 0.09 -0.04 3.06 3.27 1c54A12 TYR 30 HB3 0.05 -0.19 -0.02 -0.04 2.98 2.78 1c54A12 TYR 30 HD2 0.03 -0.01 -0.04 -0.04 7.15 7.09 1c54A12 TYR 30 HE2 0.02 0.06 0.01 -0.04 6.85 6.90 1c54A12 SER 31 H -0.06 0.11 0.13 -0.55 8.46 8.09 1c54A12 SER 31 HA 0.03 0.23 0.48 -0.75 4.49 4.48 1c54A12 SER 31 HB2 -0.04 0.01 0.13 -0.04 3.95 4.00 1c54A12 SER 31 HB3 -0.05 -0.04 0.05 -0.04 3.93 3.85 1c54A12 GLN 32 H 0.13 0.02 -0.71 -0.55 8.47 7.36 1c54A12 GLN 32 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 1c54A12 GLN 32 HE22 -0.06 -0.01 -0.03 -0.04 7.69 7.56 1c54A12 GLN 32 HA -0.02 0.13 0.65 -0.75 4.36 4.36 1c54A12 GLN 32 HB2 0.16 -0.02 0.08 -0.04 2.15 2.33 1c54A12 GLN 32 HB3 0.08 -0.14 0.19 -0.04 2.02 2.11 1c54A12 GLN 32 HG2 -0.03 0.09 -0.03 -0.04 2.40 2.39 1c54A12 GLN 32 HG3 -0.01 -0.00 -0.06 -0.04 2.39 2.28 1c54A12 ASP 33 H -0.08 0.44 -0.01 -0.55 8.40 8.19 1c54A12 ASP 33 HA -0.34 0.18 0.50 -0.75 4.63 4.22 1c54A12 ASP 33 HB2 -1.04 -0.02 -0.03 -0.04 2.71 1.58 1c54A12 ASP 33 HB3 -0.08 0.16 0.09 -0.04 2.70 2.83 1c54A12 GLY 34 H -0.40 0.19 0.21 -0.55 8.43 7.88 1c54A12 GLY 34 HA2 -0.04 0.03 0.31 -0.51 4.01 3.80 1c54A12 GLY 34 HA3 -0.09 0.18 0.76 -0.51 4.01 4.34 1c54A12 VAL 35 H -0.24 0.10 0.18 -0.55 8.24 7.73 1c54A12 VAL 35 HA 0.02 0.19 0.87 -0.75 4.13 4.45 1c54A12 VAL 35 HB -0.01 0.07 0.06 -0.04 2.12 2.19 1c54A12 VAL 35 HG13 -0.04 0.03 -0.17 -0.04 0.97 0.75 1c54A12 VAL 35 HG23 -0.13 -0.04 -0.02 -0.04 0.95 0.72 1c54A12 VAL 36 H 0.01 0.16 0.20 -0.55 8.24 8.06 1c54A12 VAL 36 HA -0.31 0.33 0.82 -0.75 4.13 4.21 1c54A12 VAL 36 HB -0.09 -0.01 0.16 -0.04 2.12 2.13 1c54A12 VAL 36 HG13 -0.41 -0.03 -0.03 -0.04 0.97 0.46 1c54A12 VAL 36 HG23 -0.13 0.06 0.04 -0.04 0.95 0.88 1c54A12 PHE 37 H -0.07 0.53 -0.14 -0.55 8.34 8.10 1c54A12 PHE 37 HA -0.13 0.16 0.60 -0.75 4.62 4.49 1c54A12 PHE 37 HB2 0.01 0.08 -0.31 -0.04 3.15 2.89 1c54A12 PHE 37 HB3 0.05 0.00 -0.11 -0.04 3.06 2.96 1c54A12 PHE 37 HD2 -0.05 0.08 -0.00 -0.04 7.28 7.26 1c54A12 PHE 37 HE2 -0.68 0.07 -0.06 -0.04 7.38 6.67 1c54A12 PHE 37 HZ -0.68 0.08 -0.08 -0.04 7.32 6.59 1c54A12 GLN 38 H -0.44 0.22 -0.07 -0.55 8.47 7.64 1c54A12 GLN 38 HE21 -0.09 0.02 0.02 -0.04 6.97 6.87 1c54A12 GLN 38 HE22 -0.23 -0.09 0.06 -0.04 7.69 7.38 1c54A12 GLN 38 HA -0.43 0.16 0.47 -0.75 4.36 3.80 1c54A12 GLN 38 HB2 -0.85 -0.10 0.14 -0.04 2.15 1.29 1c54A12 GLN 38 HB3 -0.36 0.02 0.13 -0.04 2.02 1.77 1c54A12 GLN 38 HG2 -0.23 0.35 -0.10 -0.04 2.40 2.37 1c54A12 GLN 38 HG3 -0.05 -0.18 -0.00 -0.04 2.39 2.12 1c54A12 ASN 39 H -1.08 0.81 -0.11 -0.55 8.53 7.60 1c54A12 ASN 39 HD21 -0.34 0.13 -0.25 -0.04 7.03 6.53 1c54A12 ASN 39 HD22 -0.30 0.18 0.01 -0.04 7.74 7.59 1c54A12 ASN 39 HA -1.48 -0.03 0.26 -0.75 4.76 2.75 1c54A12 ASN 39 HB2 -1.09 0.03 -0.01 -0.04 2.88 1.76 1c54A12 ASN 39 HB3 -0.58 0.15 -0.10 -0.04 2.79 2.22 1c54A12 ARG 40 H -1.20 -0.00 -0.57 -0.55 8.46 6.13 1c54A12 ARG 40 HA -0.33 0.22 0.45 -0.75 4.34 3.93 1c54A12 ARG 40 HB2 -0.15 0.06 0.04 -0.04 1.90 1.81 1c54A12 ARG 40 HB3 -0.29 -0.02 0.01 -0.04 1.80 1.46 1c54A12 ARG 40 HG2 -0.47 -0.16 -0.05 -0.04 1.67 0.95 1c54A12 ARG 40 HG3 -0.00 0.07 -0.12 -0.04 1.67 1.58 1c54A12 ARG 40 HD2 -0.34 -0.11 -0.07 -0.04 3.22 2.66 1c54A12 ARG 40 HD3 0.22 -0.01 -0.05 -0.04 3.22 3.34 1c54A12 GLU 41 H -0.51 -0.11 -0.56 -0.55 8.60 6.87 1c54A12 GLU 41 HA -0.09 0.21 0.59 -0.75 4.29 4.25 1c54A12 GLU 41 HB2 -0.06 -0.14 -0.04 -0.04 2.09 1.81 1c54A12 GLU 41 HB3 -0.09 0.03 -0.13 -0.04 1.99 1.76 1c54A12 GLU 41 HG2 0.03 0.08 0.03 -0.04 2.34 2.44 1c54A12 GLU 41 HG3 0.03 -0.07 -0.08 -0.04 2.34 2.18 1c54A12 SER 42 H -0.34 0.61 -0.36 -0.55 8.46 7.83 1c54A12 SER 42 HA -0.26 0.03 0.36 -0.75 4.49 3.86 1c54A12 SER 42 HB2 -0.16 0.03 0.00 -0.04 3.95 3.79 1c54A12 SER 42 HB3 -0.11 0.08 -0.11 -0.04 3.93 3.74 1c54A12 VAL 43 H -0.35 -0.21 -0.32 -0.55 8.24 6.81 1c54A12 VAL 43 HA -0.10 0.34 0.80 -0.75 4.13 4.42 1c54A12 VAL 43 HB -0.40 -0.20 -0.22 -0.04 2.12 1.26 1c54A12 VAL 43 HG13 0.19 -0.00 -0.13 -0.04 0.97 0.99 1c54A12 VAL 43 HG23 0.04 0.14 -0.18 -0.04 0.95 0.91 1c54A12 LEU 44 H -0.40 -0.18 -0.01 -0.55 8.37 7.23 1c54A12 LEU 44 HA -0.27 0.15 0.68 -0.75 4.35 4.16 1c54A12 LEU 44 HB2 -0.49 -0.08 0.02 -0.04 1.64 1.05 1c54A12 LEU 44 HB3 -0.24 0.04 -0.04 -0.04 1.64 1.36 1c54A12 LEU 44 HG -0.43 -0.06 -0.05 -0.04 1.64 1.05 1c54A12 LEU 44 HD13 -1.10 0.02 -0.07 -0.04 0.93 -0.26 1c54A12 LEU 44 HD23 -1.43 0.02 -0.35 -0.04 0.89 -0.91 1c54A12 PRO 45 HA -0.01 0.21 0.41 -0.51 4.44 4.54 1c54A12 PRO 45 HB2 0.07 0.02 0.22 -0.04 2.28 2.55 1c54A12 PRO 45 HB3 0.05 0.07 0.12 -0.04 2.02 2.21 1c54A12 PRO 45 HG2 0.20 0.02 0.05 -0.04 2.03 2.27 1c54A12 PRO 45 HG3 0.17 0.02 0.10 -0.04 2.03 2.28 1c54A12 PRO 45 HD2 -0.03 0.06 0.12 -0.04 3.68 3.79 1c54A12 PRO 45 HD3 0.02 -0.02 0.23 -0.04 3.65 3.84 1c54A12 THR 46 H -0.07 0.79 -0.29 -0.55 8.28 8.17 1c54A12 THR 46 HA -0.00 0.11 0.56 -0.75 4.39 4.30 1c54A12 THR 46 HB 0.14 -0.02 -0.10 -0.04 4.32 4.30 1c54A12 THR 46 HG23 0.09 -0.07 0.09 -0.04 1.22 1.29 1c54A12 GLN 47 H -0.09 0.05 0.08 -0.55 8.47 7.96 1c54A12 GLN 47 HE21 -0.09 0.03 0.00 -0.04 6.97 6.87 1c54A12 GLN 47 HE22 -0.06 -0.00 -0.01 -0.04 7.69 7.57 1c54A12 GLN 47 HA -0.24 0.10 0.43 -0.75 4.36 3.91 1c54A12 GLN 47 HB2 -0.12 0.25 0.06 -0.04 2.15 2.29 1c54A12 GLN 47 HB3 -0.09 -0.10 -0.34 -0.04 2.02 1.45 1c54A12 GLN 47 HG2 -0.07 -0.07 -0.35 -0.04 2.40 1.87 1c54A12 GLN 47 HG3 -0.11 0.04 -0.02 -0.04 2.39 2.25 1c54A12 SER 48 H -0.08 0.03 0.10 -0.55 8.46 7.96 1c54A12 SER 48 HA -0.02 0.09 0.41 -0.75 4.49 4.22 1c54A12 SER 48 HB2 -0.05 0.06 0.05 -0.04 3.95 3.97 1c54A12 SER 48 HB3 -0.18 0.07 0.12 -0.04 3.93 3.90 1c54A12 TYR 49 H 0.15 0.19 0.19 -0.55 8.29 8.26 1c54A12 TYR 49 HA -0.04 0.07 0.75 -0.75 4.56 4.59 1c54A12 TYR 49 HB2 -0.04 0.08 0.09 -0.04 3.06 3.15 1c54A12 TYR 49 HB3 -0.00 0.02 0.15 -0.04 2.98 3.11 1c54A12 TYR 49 HD2 -0.03 0.04 -0.17 -0.04 7.15 6.96 1c54A12 TYR 49 HE2 -0.02 0.03 -0.00 -0.04 6.85 6.81 1c54A12 GLY 50 H -0.39 0.14 0.09 -0.55 8.43 7.73 1c54A12 GLY 50 HA2 -0.14 0.04 0.34 -0.51 4.01 3.74 1c54A12 GLY 50 HA3 0.16 0.16 0.40 -0.51 4.01 4.22 1c54A12 TYR 51 H 0.26 0.09 -0.98 -0.55 8.29 7.11 1c54A12 TYR 51 HA 0.09 0.12 0.32 -0.75 4.56 4.34 1c54A12 TYR 51 HB2 0.13 -0.01 -0.23 -0.04 3.06 2.90 1c54A12 TYR 51 HB3 0.29 0.02 -0.18 -0.04 2.98 3.06 1c54A12 TYR 51 HD2 0.06 0.02 0.01 -0.04 7.15 7.20 1c54A12 TYR 51 HE2 0.04 0.03 0.01 -0.04 6.85 6.89 1c54A12 TYR 52 H 0.05 0.07 -0.72 -0.55 8.29 7.13 1c54A12 TYR 52 HA 0.14 0.38 0.82 -0.75 4.56 5.15 1c54A12 TYR 52 HB2 -0.04 -0.04 -0.10 -0.04 3.06 2.84 1c54A12 TYR 52 HB3 0.20 -0.05 -0.07 -0.04 2.98 3.02 1c54A12 TYR 52 HD2 0.20 -0.10 -0.24 -0.04 7.15 6.97 1c54A12 TYR 52 HE2 -0.19 -0.06 -0.09 -0.04 6.85 6.46 1c54A12 HIS 53 H 0.28 0.49 0.27 -0.55 8.41 8.90 1c54A12 HIS 53 HA 0.03 0.09 0.92 -0.75 4.63 4.91 1c54A12 HIS 53 HB2 0.27 -0.06 -0.14 -0.04 3.26 3.29 1c54A12 HIS 53 HB3 -0.30 0.06 0.05 -0.04 3.20 2.98 1c54A12 HIS 53 HD2 -0.01 -0.05 -0.61 -0.04 6.97 6.25 1c54A12 HIS 53 HE1 0.05 0.09 -0.09 -0.04 7.75 7.76 1c54A12 GLU 54 H -0.26 0.59 0.26 -0.55 8.60 8.64 1c54A12 GLU 54 HA -0.08 0.27 1.08 -0.75 4.29 4.81 1c54A12 GLU 54 HB2 -0.14 -0.01 0.01 -0.04 2.09 1.90 1c54A12 GLU 54 HB3 -0.10 -0.05 -0.01 -0.04 1.99 1.79 1c54A12 GLU 54 HG2 -0.04 -0.01 -0.08 -0.04 2.34 2.16 1c54A12 GLU 54 HG3 0.01 -0.08 -0.39 -0.04 2.34 1.84 1c54A12 TYR 55 H 0.03 0.58 0.13 -0.55 8.29 8.47 1c54A12 TYR 55 HA 0.02 0.35 0.64 -0.75 4.56 4.82 1c54A12 TYR 55 HB2 0.10 -0.07 -0.03 -0.04 3.06 3.01 1c54A12 TYR 55 HB3 0.16 0.05 0.11 -0.04 2.98 3.26 1c54A12 TYR 55 HD2 -0.09 0.01 -0.09 -0.04 7.15 6.93 1c54A12 TYR 55 HE2 -0.24 0.00 -0.07 -0.04 6.85 6.50 1c54A12 THR 56 H 0.04 0.05 0.11 -0.55 8.28 7.93 1c54A12 THR 56 HA 0.01 -0.20 0.72 -0.75 4.39 4.17 1c54A12 THR 56 HB 0.13 -0.07 0.14 -0.04 4.32 4.49 1c54A12 THR 56 HG23 0.14 0.03 -0.17 -0.04 1.22 1.18 1c54A12 VAL 57 H -0.01 0.70 0.36 -0.55 8.24 8.74 1c54A12 VAL 57 HA 0.02 0.04 1.00 -0.75 4.13 4.43 1c54A12 VAL 57 HB 0.08 -0.10 0.06 -0.04 2.12 2.12 1c54A12 VAL 57 HG13 0.19 0.01 -0.03 -0.04 0.97 1.10 1c54A12 VAL 57 HG23 0.08 0.03 0.22 -0.04 0.95 1.24 1c54A12 ILE 58 H -0.15 0.10 0.16 -0.55 8.25 7.82 1c54A12 ILE 58 HA -0.25 0.08 0.57 -0.75 4.18 3.83 1c54A12 ILE 58 HB -0.21 -0.01 0.14 -0.04 1.89 1.77 1c54A12 ILE 58 HG12 -0.66 0.01 0.04 -0.04 1.49 0.84 1c54A12 ILE 58 HG13 -1.48 0.04 0.09 -0.04 1.21 -0.17 1c54A12 ILE 58 HG23 -0.12 -0.01 -0.20 -0.04 0.93 0.56 1c54A12 ILE 58 HD13 -0.56 -0.00 0.07 -0.04 0.88 0.34 1c54A12 THR 59 H -0.03 0.23 0.15 -0.55 8.28 8.08 1c54A12 THR 59 HA 0.01 0.08 0.68 -0.75 4.39 4.40 1c54A12 THR 59 HB 0.03 -0.03 -0.01 -0.04 4.32 4.27 1c54A12 THR 59 HG23 0.03 0.00 -0.05 -0.04 1.22 1.16 1c54A12 PRO 60 HA 0.01 0.06 0.64 -0.51 4.44 4.65 1c54A12 PRO 60 HB2 0.01 0.05 0.04 -0.04 2.28 2.34 1c54A12 PRO 60 HB3 0.00 0.03 0.11 -0.04 2.02 2.13 1c54A12 PRO 60 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 1c54A12 PRO 60 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1c54A12 PRO 60 HD2 0.02 0.11 0.23 -0.04 3.68 4.00 1c54A12 PRO 60 HD3 0.01 0.10 0.16 -0.04 3.65 3.87 1c54A12 GLY 61 H 0.02 0.13 0.13 -0.55 8.43 8.16 1c54A12 GLY 61 HA2 0.02 0.03 0.25 -0.51 4.01 3.80 1c54A12 GLY 61 HA3 0.01 0.05 0.29 -0.51 4.01 3.85 1c54A12 ALA 62 H 0.03 0.19 -0.43 -0.55 8.40 7.65 1c54A12 ALA 62 HA 0.02 0.05 0.69 -0.75 4.34 4.34 1c54A12 ALA 62 HB3 0.05 0.01 0.01 -0.04 1.41 1.44 1c54A12 ARG 63 H 0.01 0.31 0.01 -0.55 8.46 8.24 1c54A12 ARG 63 HA 0.01 0.05 0.45 -0.75 4.34 4.10 1c54A12 ARG 63 HB2 -0.00 -0.03 0.10 -0.04 1.90 1.92 1c54A12 ARG 63 HB3 -0.01 0.01 -0.08 -0.04 1.80 1.68 1c54A12 ARG 63 HG2 -0.00 0.00 0.03 -0.04 1.67 1.66 1c54A12 ARG 63 HG3 0.00 0.00 0.05 -0.04 1.67 1.68 1c54A12 ARG 63 HD2 -0.00 -0.02 0.04 -0.04 3.22 3.20 1c54A12 ARG 63 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.20 1c54A12 THR 64 H 0.01 -0.03 -0.53 -0.55 8.28 7.19 1c54A12 THR 64 HA -0.01 0.24 0.69 -0.75 4.39 4.54 1c54A12 THR 64 HB -0.04 -0.04 0.11 -0.04 4.32 4.31 1c54A12 THR 64 HG23 -0.04 0.03 -0.18 -0.04 1.22 0.99 1c54A12 ARG 65 H -0.01 0.15 0.08 -0.55 8.46 8.12 1c54A12 ARG 65 HA 0.21 0.08 0.33 -0.75 4.34 4.21 1c54A12 ARG 65 HB2 0.00 -0.04 0.12 -0.04 1.90 1.94 1c54A12 ARG 65 HB3 0.08 0.10 -0.03 -0.04 1.80 1.91 1c54A12 ARG 65 HG2 0.17 -0.01 0.05 -0.04 1.67 1.84 1c54A12 ARG 65 HG3 -0.13 0.01 0.05 -0.04 1.67 1.56 1c54A12 ARG 65 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 1c54A12 ARG 65 HD3 -0.10 -0.05 -0.01 -0.04 3.22 3.02 1c54A12 GLY 66 H 0.03 -0.12 -0.74 -0.55 8.43 7.05 1c54A12 GLY 66 HA2 0.02 -0.04 0.27 -0.51 4.01 3.75 1c54A12 GLY 66 HA3 0.04 0.20 0.49 -0.51 4.01 4.24 1c54A12 THR 67 H 0.01 0.22 0.03 -0.55 8.28 7.99 1c54A12 THR 67 HA 0.12 0.10 0.33 -0.75 4.39 4.19 1c54A12 THR 67 HB 0.02 -0.21 -0.42 -0.04 4.32 3.66 1c54A12 THR 67 HG23 -0.02 0.03 -0.12 -0.04 1.22 1.07 1c54A12 ARG 68 H -0.01 0.14 -0.62 -0.55 8.46 7.42 1c54A12 ARG 68 HA -0.39 -0.15 0.51 -0.75 4.34 3.56 1c54A12 ARG 68 HB2 -0.01 0.31 0.21 -0.04 1.90 2.37 1c54A12 ARG 68 HB3 -0.01 0.02 0.09 -0.04 1.80 1.86 1c54A12 ARG 68 HG2 0.04 -0.13 0.02 -0.04 1.67 1.56 1c54A12 ARG 68 HG3 0.11 0.09 0.01 -0.04 1.67 1.83 1c54A12 ARG 68 HD2 0.16 -0.09 0.02 -0.04 3.22 3.26 1c54A12 ARG 68 HD3 0.09 0.06 -0.01 -0.04 3.22 3.31 1c54A12 ARG 69 H -0.32 0.03 0.44 -0.55 8.46 8.06 1c54A12 ARG 69 HA -0.11 0.11 0.92 -0.75 4.34 4.50 1c54A12 ARG 69 HB2 -0.20 -0.06 0.17 -0.04 1.90 1.76 1c54A12 ARG 69 HB3 -0.10 0.02 0.00 -0.04 1.80 1.67 1c54A12 ARG 69 HG2 -0.16 0.11 -0.02 -0.04 1.67 1.57 1c54A12 ARG 69 HG3 -0.43 0.00 -0.01 -0.04 1.67 1.19 1c54A12 ARG 69 HD2 -0.05 0.05 -0.01 -0.04 3.22 3.17 1c54A12 ARG 69 HD3 -0.08 -0.08 0.07 -0.04 3.22 3.09 1c54A12 ILE 70 H -0.00 0.16 -0.03 -0.55 8.25 7.83 1c54A12 ILE 70 HA 0.09 0.42 0.93 -0.75 4.18 4.86 1c54A12 ILE 70 HB 0.13 0.48 0.09 -0.04 1.89 2.55 1c54A12 ILE 70 HG12 0.23 0.06 -0.10 -0.04 1.49 1.64 1c54A12 ILE 70 HG13 0.00 -0.11 -0.38 -0.04 1.21 0.68 1c54A12 ILE 70 HG23 0.20 -0.05 -0.21 -0.04 0.93 0.82 1c54A12 ILE 70 HD13 0.20 -0.01 -0.04 -0.04 0.88 0.98 1c54A12 ILE 71 H 0.24 0.68 0.24 -0.55 8.25 8.86 1c54A12 ILE 71 HA 0.17 0.36 1.12 -0.75 4.18 5.07 1c54A12 ILE 71 HB 0.44 -0.09 0.20 -0.04 1.89 2.40 1c54A12 ILE 71 HG12 0.19 0.00 -0.28 -0.04 1.49 1.37 1c54A12 ILE 71 HG13 0.01 -0.01 -0.10 -0.04 1.21 1.08 1c54A12 ILE 71 HG23 0.23 0.04 0.04 -0.04 0.93 1.21 1c54A12 ILE 71 HD13 -0.13 0.04 -0.22 -0.04 0.88 0.54 1c54A12 THR 72 H 0.33 0.29 0.14 -0.55 8.28 8.49 1c54A12 THR 72 HA 0.08 0.14 0.86 -0.75 4.39 4.71 1c54A12 THR 72 HB 0.14 0.16 -0.01 -0.04 4.32 4.57 1c54A12 THR 72 HG23 0.06 -0.02 -0.06 -0.04 1.22 1.16 1c54A12 GLY 73 H -0.03 0.16 0.17 -0.55 8.43 8.18 1c54A12 GLY 73 HA2 -0.29 0.30 1.00 -0.51 4.01 4.51 1c54A12 GLY 73 HA3 -0.15 -0.01 0.38 -0.51 4.01 3.73 1c54A12 GLU 74 H -0.35 0.38 0.24 -0.55 8.60 8.32 1c54A12 GLU 74 HA -0.20 0.09 0.31 -0.75 4.29 3.74 1c54A12 GLU 74 HB2 -1.30 -0.02 0.17 -0.04 2.09 0.90 1c54A12 GLU 74 HB3 -1.38 -0.02 0.06 -0.04 1.99 0.61 1c54A12 GLU 74 HG2 -0.44 -0.02 0.00 -0.04 2.34 1.84 1c54A12 GLU 74 HG3 -0.26 0.02 0.14 -0.04 2.34 2.21 1c54A12 ALA 75 H -0.12 0.03 -0.53 -0.55 8.40 7.24 1c54A12 ALA 75 HA -0.05 0.13 0.82 -0.75 4.34 4.48 1c54A12 ALA 75 HB3 -0.00 0.01 0.00 -0.04 1.41 1.38 1c54A12 THR 76 H -0.04 0.15 0.11 -0.55 8.28 7.95 1c54A12 THR 76 HA -0.05 0.00 0.53 -0.75 4.39 4.12 1c54A12 THR 76 HB -0.03 0.00 0.13 -0.04 4.32 4.38 1c54A12 THR 76 HG23 -0.04 -0.00 -0.05 -0.04 1.22 1.09 1c54A12 GLN 77 H -0.05 0.13 0.18 -0.55 8.47 8.18 1c54A12 GLN 77 HE21 -0.03 0.01 -0.05 -0.04 6.97 6.86 1c54A12 GLN 77 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.61 1c54A12 GLN 77 HA -0.05 -0.01 0.32 -0.75 4.36 3.86 1c54A12 GLN 77 HB2 -0.04 0.11 0.27 -0.04 2.15 2.46 1c54A12 GLN 77 HB3 -0.04 -0.06 0.21 -0.04 2.02 2.09 1c54A12 GLN 77 HG2 -0.04 -0.10 -0.30 -0.04 2.40 1.92 1c54A12 GLN 77 HG3 -0.03 0.15 -0.31 -0.04 2.39 2.16 1c54A12 GLU 78 H -0.09 0.14 -0.09 -0.55 8.60 8.01 1c54A12 GLU 78 HA -0.24 0.16 0.82 -0.75 4.29 4.27 1c54A12 GLU 78 HB2 -0.11 0.32 -0.00 -0.04 2.09 2.26 1c54A12 GLU 78 HB3 -0.23 -0.07 0.18 -0.04 1.99 1.83 1c54A12 GLU 78 HG2 -0.12 0.05 -0.02 -0.04 2.34 2.21 1c54A12 GLU 78 HG3 -0.05 0.05 -0.22 -0.04 2.34 2.08 1c54A12 ASP 79 H -0.16 0.18 -0.07 -0.55 8.40 7.80 1c54A12 ASP 79 HA -0.06 0.35 0.94 -0.75 4.63 5.11 1c54A12 ASP 79 HB2 -0.02 -0.07 0.08 -0.04 2.71 2.65 1c54A12 ASP 79 HB3 0.04 0.01 -0.01 -0.04 2.70 2.70 1c54A12 TYR 80 H 0.19 1.00 0.35 -0.55 8.29 9.28 1c54A12 TYR 80 HA 0.18 0.06 0.34 -0.75 4.56 4.39 1c54A12 TYR 80 HB2 0.28 -0.06 0.10 -0.04 3.06 3.34 1c54A12 TYR 80 HB3 0.34 -0.06 -0.09 -0.04 2.98 3.13 1c54A12 TYR 80 HD2 0.16 0.08 -0.05 -0.04 7.15 7.30 1c54A12 TYR 80 HE2 -0.09 0.02 -0.10 -0.04 6.85 6.63 1c54A12 TYR 81 H 0.34 0.50 -0.00 -0.55 8.29 8.58 1c54A12 TYR 81 HA 0.08 0.28 0.99 -0.75 4.56 5.15 1c54A12 TYR 81 HB2 0.05 0.06 -0.06 -0.04 3.06 3.07 1c54A12 TYR 81 HB3 0.05 0.03 0.11 -0.04 2.98 3.13 1c54A12 TYR 81 HD2 0.02 0.03 -0.35 -0.04 7.15 6.81 1c54A12 TYR 81 HE2 0.01 0.01 -0.07 -0.04 6.85 6.76 1c54A12 THR 82 H -0.34 0.65 0.28 -0.55 8.28 8.32 1c54A12 THR 82 HA -0.30 0.21 0.04 -0.75 4.39 3.58 1c54A12 THR 82 HB -0.57 0.14 0.19 -0.04 4.32 4.04 1c54A12 THR 82 HG23 -0.31 0.06 0.09 -0.04 1.22 1.02 1c54A12 GLY 83 H -0.40 0.00 0.28 -0.55 8.43 7.76 1c54A12 GLY 83 HA2 -0.04 -0.05 0.13 -0.51 4.01 3.55 1c54A12 GLY 83 HA3 0.15 0.21 0.51 -0.51 4.01 4.37 1c54A12 ASP 84 H -0.10 -0.14 -0.60 -0.55 8.40 7.00 1c54A12 ASP 84 HA 0.01 0.21 0.72 -0.75 4.63 4.82 1c54A12 ASP 84 HB2 -0.05 -0.13 -0.15 -0.04 2.71 2.34 1c54A12 ASP 84 HB3 -0.00 0.07 0.07 -0.04 2.70 2.80 1c54A12 HIS 85 H -0.05 0.28 0.13 -0.55 8.41 8.23 1c54A12 HIS 85 HA -0.12 0.01 0.44 -0.75 4.63 4.20 1c54A12 HIS 85 HB2 -0.07 -0.12 -0.10 -0.04 3.26 2.93 1c54A12 HIS 85 HB3 -0.05 0.24 0.30 -0.04 3.20 3.65 1c54A12 HIS 85 HD2 -0.12 0.10 -0.12 -0.04 6.97 6.78 1c54A12 HIS 85 HE1 -0.14 0.02 -0.07 -0.04 7.75 7.52 1c54A12 TYR 86 H -0.10 0.05 0.14 -0.55 8.29 7.82 1c54A12 TYR 86 HA -0.38 0.03 0.28 -0.75 4.56 3.74 1c54A12 TYR 86 HB2 -0.14 0.13 -0.54 -0.04 3.06 2.48 1c54A12 TYR 86 HB3 0.07 0.07 0.11 -0.04 2.98 3.19 1c54A12 TYR 86 HD2 -0.08 0.00 -0.02 -0.04 7.15 7.01 1c54A12 TYR 86 HE2 -0.13 0.00 -0.07 -0.04 6.85 6.62 1c54A12 ALA 87 H -0.10 -0.13 -0.95 -0.55 8.40 6.68 1c54A12 ALA 87 HA 0.04 0.25 0.76 -0.75 4.34 4.63 1c54A12 ALA 87 HB3 0.02 0.00 -0.01 -0.04 1.41 1.38 1c54A12 THR 88 H -0.50 0.03 -0.11 -0.55 8.28 7.15 1c54A12 THR 88 HA -0.01 0.21 0.49 -0.75 4.39 4.32 1c54A12 THR 88 HB -0.01 0.02 0.06 -0.04 4.32 4.34 1c54A12 THR 88 HG23 0.02 0.07 -0.11 -0.04 1.22 1.15 1c54A12 PHE 89 H 0.11 0.27 -0.03 -0.55 8.34 8.13 1c54A12 PHE 89 HA 0.11 -0.02 0.05 -0.75 4.62 4.01 1c54A12 PHE 89 HB2 0.03 0.10 -0.03 -0.04 3.15 3.20 1c54A12 PHE 89 HB3 0.07 -0.08 -0.06 -0.04 3.06 2.95 1c54A12 PHE 89 HD2 -0.03 0.02 -0.30 -0.04 7.28 6.93 1c54A12 PHE 89 HE2 -0.28 0.05 -0.21 -0.04 7.38 6.91 1c54A12 PHE 89 HZ -0.37 0.00 -0.09 -0.04 7.32 6.82 1c54A12 SER 90 H 0.25 0.70 0.20 -0.55 8.46 9.07 1c54A12 SER 90 HA 0.20 0.28 0.98 -0.75 4.49 5.20 1c54A12 SER 90 HB2 0.15 -0.07 0.12 -0.04 3.95 4.11 1c54A12 SER 90 HB3 0.10 0.13 -0.16 -0.04 3.93 3.95 1c54A12 LEU 91 H 0.19 0.20 0.11 -0.55 8.37 8.33 1c54A12 LEU 91 HA -0.01 0.23 0.53 -0.75 4.35 4.35 1c54A12 LEU 91 HB2 0.05 -0.06 0.03 -0.04 1.64 1.62 1c54A12 LEU 91 HB3 -0.04 0.05 0.02 -0.04 1.64 1.63 1c54A12 LEU 91 HG 0.12 -0.04 -0.02 -0.04 1.64 1.66 1c54A12 LEU 91 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 1c54A12 LEU 91 HD23 -0.64 0.05 -0.27 -0.04 0.89 -0.01 1c54A12 ILE 92 H -0.05 0.25 0.29 -0.55 8.25 8.20 1c54A12 ILE 92 HA -0.02 0.30 0.96 -0.75 4.18 4.66 1c54A12 ILE 92 HB -0.00 -0.04 0.16 -0.04 1.89 1.96 1c54A12 ILE 92 HG12 0.03 -0.06 -0.10 -0.04 1.49 1.32 1c54A12 ILE 92 HG13 -0.03 0.12 -0.07 -0.04 1.21 1.19 1c54A12 ILE 92 HG23 -0.02 -0.04 -0.20 -0.04 0.93 0.63 1c54A12 ILE 92 HD13 0.21 -0.01 -0.31 -0.04 0.88 0.73 1c54A12 ASP 93 H -0.03 0.92 0.21 -0.55 8.40 8.95 1c54A12 ASP 93 HA -0.02 0.20 0.70 -0.75 4.63 4.75 1c54A12 ASP 93 HB2 -0.02 0.10 -0.20 -0.04 2.71 2.55 1c54A12 ASP 93 HB3 -0.02 -0.27 0.24 -0.04 2.70 2.60 1c54A12 GLN 94 H -0.03 0.38 0.17 -0.55 8.47 8.45 1c54A12 GLN 94 HE21 -0.03 0.31 0.13 -0.04 6.97 7.34 1c54A12 GLN 94 HE22 -0.04 0.01 0.17 -0.04 7.69 7.80 1c54A12 GLN 94 HA -0.03 0.06 0.32 -0.75 4.36 3.95 1c54A12 GLN 94 HB2 -0.03 0.04 0.07 -0.04 2.15 2.19 1c54A12 GLN 94 HB3 -0.03 0.06 0.13 -0.04 2.02 2.15 1c54A12 GLN 94 HG2 -0.03 0.04 0.02 -0.04 2.40 2.39 1c54A12 GLN 94 HG3 -0.03 -0.07 -0.06 -0.04 2.39 2.19 1c54A12 THR 95 H -0.02 -0.11 -0.55 -0.55 8.28 7.06 1c54A12 THR 95 HA -0.02 0.21 0.68 -0.75 4.39 4.51 1c54A12 THR 95 HB -0.01 0.04 0.03 -0.04 4.32 4.33 1c54A12 THR 95 HG23 -0.01 -0.02 0.01 -0.04 1.22 1.16 1c54A12 CYS 96 H -0.02 -0.01 -0.12 -0.55 8.50 7.81 1c54A12 CYS 96 HA -0.01 0.23 0.38 -0.75 4.58 4.42 1c54A12 CYS 96 HB2 -0.01 0.04 0.04 -0.04 2.97 2.99 1c54A12 CYS 96 HB3 -0.02 -0.08 0.19 -0.04 2.97 3.02