============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 6 0.900 -17.341 65.693 23.953 -99.200 -91.000 TYR 9 0.840 -20.990 70.231 8.717 -99.200 -91.000 PHE 12 1.000 -28.522 67.703 6.178 -99.200 -91.000 TRP 17 1.040 -31.206 61.633 5.165 -99.200 -91.000 TRP6 17 1.020 -31.400 62.477 7.357 -99.200 -91.000 TRP 20 1.040 -34.474 63.509 2.747 -99.200 -91.000 TRP6 20 1.020 -35.612 64.633 4.502 -99.200 -91.000 TYR 27 0.840 -27.715 70.069 11.533 -99.200 -91.000 HIS 28 0.900 -20.123 73.198 12.303 -99.200 -91.000 PHE 30 1.000 -21.635 72.605 18.049 -99.200 -91.000 TYR 31 0.840 -20.668 63.766 20.619 -99.200 -91.000 HIS 33 0.900 -19.857 60.374 26.043 -99.200 -91.000 PHE 38 1.000 -21.055 64.952 46.122 -99.200 -91.000 HIS 43 0.900 -18.558 73.309 34.309 -99.200 -91.000 HIS 49 0.900 -34.734 62.212 39.703 -99.200 -91.000 TYR 80 0.840 -39.312 69.437 3.490 -99.200 -91.000 TYR 92 0.840 -36.853 70.178 9.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rewA1 SER 12 HA 0.04 -0.09 0.23 -0.75 4.49 3.91 1rewA1 SER 12 HB2 0.06 -0.03 0.05 -0.04 3.95 3.99 1rewA1 SER 12 HB3 0.09 -0.05 0.07 -0.04 3.93 3.99 1rewA1 SER 13 H 0.04 0.05 0.08 -0.55 8.46 8.08 1rewA1 SER 13 HA 0.02 0.06 0.52 -0.75 4.49 4.33 1rewA1 SER 13 HB2 0.05 -0.04 0.05 -0.04 3.95 3.97 1rewA1 SER 13 HB3 0.02 0.06 0.11 -0.04 3.93 4.07 1rewA1 CYS 14 H 0.01 0.70 0.00 -0.55 8.50 8.67 1rewA1 CYS 14 HA 0.04 0.07 0.05 -0.75 4.58 3.99 1rewA1 CYS 14 HB2 0.00 0.11 -0.23 -0.04 2.97 2.82 1rewA1 CYS 14 HB3 0.01 -0.08 -0.03 -0.04 2.97 2.83 1rewA1 LYS 15 H 0.07 0.50 0.27 -0.55 8.42 8.70 1rewA1 LYS 15 HA -0.03 0.02 0.38 -0.75 4.32 3.95 1rewA1 LYS 15 HB2 -0.13 -0.11 0.15 -0.04 1.87 1.74 1rewA1 LYS 15 HB3 -0.04 0.12 -0.17 -0.04 1.79 1.65 1rewA1 LYS 15 HG2 -0.11 0.14 -0.06 -0.04 1.46 1.38 1rewA1 LYS 15 HG3 -0.62 0.08 -0.39 -0.04 1.46 0.49 1rewA1 LYS 15 HD2 -0.23 -0.05 -0.06 -0.04 1.69 1.32 1rewA1 LYS 15 HD3 -0.18 -0.05 -0.01 -0.04 1.68 1.40 1rewA1 LYS 15 HE2 -0.04 0.02 -0.09 -0.04 2.99 2.84 1rewA1 LYS 15 HE3 -0.00 0.06 -0.07 -0.04 2.99 2.94 1rewA1 ARG 16 H -0.14 0.10 0.13 -0.55 8.46 8.00 1rewA1 ARG 16 HA -0.07 0.18 0.67 -0.75 4.34 4.37 1rewA1 ARG 16 HB2 -0.12 -0.09 -0.03 -0.04 1.90 1.62 1rewA1 ARG 16 HB3 -0.17 -0.02 0.03 -0.04 1.80 1.60 1rewA1 ARG 16 HG2 -0.04 0.05 -0.13 -0.04 1.67 1.50 1rewA1 ARG 16 HG3 -0.02 -0.01 -0.09 -0.04 1.67 1.50 1rewA1 ARG 16 HD2 -0.55 0.17 -0.14 -0.04 3.22 2.67 1rewA1 ARG 16 HD3 -0.27 -0.06 -0.35 -0.04 3.22 2.49 1rewA1 HIS 17 H -0.12 0.75 0.43 -0.55 8.41 8.92 1rewA1 HIS 17 HA -0.09 0.17 0.86 -0.75 4.63 4.82 1rewA1 HIS 17 HB2 -1.42 -0.02 -0.02 -0.04 3.26 1.76 1rewA1 HIS 17 HB3 -0.33 0.03 0.05 -0.04 3.20 2.90 1rewA1 HIS 17 HD2 -0.21 -0.02 -0.06 -0.04 6.97 6.63 1rewA1 HIS 17 HE1 0.03 -0.04 -0.09 -0.04 7.75 7.61 1rewA1 PRO 18 HA 0.16 0.01 0.53 -0.51 4.44 4.64 1rewA1 PRO 18 HB2 0.07 -0.01 -0.02 -0.04 2.28 2.28 1rewA1 PRO 18 HB3 0.10 0.02 0.08 -0.04 2.02 2.18 1rewA1 PRO 18 HG2 0.09 0.04 0.08 -0.04 2.03 2.20 1rewA1 PRO 18 HG3 0.08 0.05 0.07 -0.04 2.03 2.18 1rewA1 PRO 18 HD2 0.13 0.12 0.22 -0.04 3.68 4.11 1rewA1 PRO 18 HD3 0.07 0.18 0.15 -0.04 3.65 4.01 1rewA1 LEU 19 H -0.20 0.12 0.12 -0.55 8.37 7.86 1rewA1 LEU 19 HA 0.03 0.11 0.31 -0.75 4.35 4.05 1rewA1 LEU 19 HB2 0.33 0.20 -0.02 -0.04 1.64 2.10 1rewA1 LEU 19 HB3 0.11 -0.09 -0.04 -0.04 1.64 1.59 1rewA1 LEU 19 HG -0.16 -0.12 -0.37 -0.04 1.64 0.96 1rewA1 LEU 19 HD13 -0.09 0.00 -0.04 -0.04 0.93 0.77 1rewA1 LEU 19 HD23 -0.04 0.05 -0.10 -0.04 0.89 0.76 1rewA1 TYR 20 H -0.03 0.22 0.11 -0.55 8.29 8.04 1rewA1 TYR 20 HA -0.52 0.15 1.01 -0.75 4.56 4.45 1rewA1 TYR 20 HB2 -0.41 -0.02 0.01 -0.04 3.06 2.60 1rewA1 TYR 20 HB3 -0.27 0.01 0.07 -0.04 2.98 2.74 1rewA1 TYR 20 HD2 -1.02 -0.04 -0.28 -0.04 7.15 5.77 1rewA1 TYR 20 HE2 -0.30 -0.01 -0.21 -0.04 6.85 6.28 1rewA1 VAL 21 H -1.15 0.79 0.35 -0.55 8.24 7.67 1rewA1 VAL 21 HA -0.41 0.16 0.85 -0.75 4.13 3.98 1rewA1 VAL 21 HB -1.02 -0.01 0.21 -0.04 2.12 1.25 1rewA1 VAL 21 HG13 -0.24 -0.00 -0.17 -0.04 0.97 0.51 1rewA1 VAL 21 HG23 -0.40 0.02 -0.07 -0.04 0.95 0.46 1rewA1 ASP 22 H -0.28 0.26 0.13 -0.55 8.40 7.96 1rewA1 ASP 22 HA -0.41 0.23 1.03 -0.75 4.63 4.72 1rewA1 ASP 22 HB2 0.12 0.05 -0.02 -0.04 2.71 2.82 1rewA1 ASP 22 HB3 -0.06 -0.03 0.16 -0.04 2.70 2.73 1rewA1 PHE 23 H -0.26 0.74 0.33 -0.55 8.34 8.59 1rewA1 PHE 23 HA -0.09 0.06 0.24 -0.75 4.62 4.08 1rewA1 PHE 23 HB2 0.00 0.16 0.05 -0.04 3.15 3.32 1rewA1 PHE 23 HB3 0.07 -0.07 -0.12 -0.04 3.06 2.90 1rewA1 PHE 23 HD2 0.05 0.08 -0.17 -0.04 7.28 7.20 1rewA1 PHE 23 HE2 0.14 0.03 -0.15 -0.04 7.38 7.37 1rewA1 PHE 23 HZ 0.01 0.01 -0.11 -0.04 7.32 7.18 1rewA1 SER 24 H 0.06 0.19 -0.14 -0.55 8.46 8.02 1rewA1 SER 24 HA 0.07 0.01 0.54 -0.75 4.49 4.36 1rewA1 SER 24 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 1rewA1 SER 24 HB3 0.02 0.06 -0.01 -0.04 3.93 3.96 1rewA1 ASP 25 H -0.04 0.11 -0.18 -0.55 8.40 7.75 1rewA1 ASP 25 HA -0.05 0.09 0.45 -0.75 4.63 4.37 1rewA1 ASP 25 HB2 -0.10 0.08 0.15 -0.04 2.71 2.80 1rewA1 ASP 25 HB3 -0.08 0.04 0.10 -0.04 2.70 2.71 1rewA1 VAL 26 H -0.14 0.17 -0.32 -0.55 8.24 7.40 1rewA1 VAL 26 HA -0.25 0.25 0.99 -0.75 4.13 4.37 1rewA1 VAL 26 HB -0.82 0.01 0.10 -0.04 2.12 1.37 1rewA1 VAL 26 HG13 -0.31 0.00 -0.08 -0.04 0.97 0.54 1rewA1 VAL 26 HG23 -0.66 -0.01 -0.10 -0.04 0.95 0.14 1rewA1 GLY 27 H -0.06 0.20 -0.20 -0.55 8.43 7.82 1rewA1 GLY 27 HA2 0.05 0.04 0.37 -0.51 4.01 3.96 1rewA1 GLY 27 HA3 0.03 0.12 0.45 -0.51 4.01 4.10 1rewA1 TRP 28 H 0.17 0.70 0.16 -0.55 7.97 8.45 1rewA1 TRP 28 HA 0.17 0.20 0.89 -0.75 4.62 5.13 1rewA1 TRP 28 HB2 -0.09 0.01 0.07 -0.04 3.23 3.17 1rewA1 TRP 28 HB3 -0.65 -0.07 0.18 -0.04 3.23 2.65 1rewA1 TRP 28 HD1 0.32 0.15 -0.29 -0.04 7.22 7.36 1rewA1 TRP 28 HE1 0.20 0.02 -0.05 -0.04 10.20 10.32 1rewA1 TRP 28 HE3 -0.32 -0.03 -0.06 -0.04 7.59 7.14 1rewA1 TRP 28 HZ2 0.15 0.01 -0.03 -0.04 7.44 7.52 1rewA1 TRP 28 HZ3 0.11 0.01 -0.06 -0.04 7.13 7.15 1rewA1 TRP 28 HH2 0.13 0.01 -0.03 -0.04 7.19 7.25 1rewA1 ASN 29 H 0.17 0.15 -0.21 -0.55 8.53 8.10 1rewA1 ASN 29 HA 0.08 0.15 0.33 -0.75 4.76 4.56 1rewA1 ASN 29 HB2 0.09 -0.00 0.03 -0.04 2.88 2.97 1rewA1 ASN 29 HB3 0.07 0.06 -0.03 -0.04 2.79 2.86 1rewA1 ASN 29 HD21 0.11 -0.13 -0.03 -0.04 7.03 6.94 1rewA1 ASN 29 HD22 0.14 0.07 -0.19 -0.04 7.74 7.72 1rewA1 ASP 30 H 0.18 0.03 -0.46 -0.55 8.40 7.60 1rewA1 ASP 30 HA 0.09 0.17 0.52 -0.75 4.63 4.65 1rewA1 ASP 30 HB2 0.12 0.03 -0.01 -0.04 2.71 2.81 1rewA1 ASP 30 HB3 0.11 -0.02 -0.01 -0.04 2.70 2.74 1rewA1 TRP 31 H 0.15 0.10 -0.11 -0.55 7.97 7.56 1rewA1 TRP 31 HA -0.01 0.30 1.23 -0.75 4.62 5.38 1rewA1 TRP 31 HB2 -0.09 0.07 0.15 -0.04 3.23 3.33 1rewA1 TRP 31 HB3 -0.08 -0.01 -0.02 -0.04 3.23 3.08 1rewA1 TRP 31 HD1 -0.11 -0.05 0.06 -0.04 7.22 7.08 1rewA1 TRP 31 HE1 -1.97 0.01 -0.00 -0.04 10.20 8.20 1rewA1 TRP 31 HE3 -0.31 0.01 -0.05 -0.04 7.59 7.20 1rewA1 TRP 31 HZ2 -1.86 0.00 -0.04 -0.04 7.44 5.50 1rewA1 TRP 31 HZ3 -0.71 -0.03 -0.07 -0.04 7.13 6.28 1rewA1 TRP 31 HH2 -0.65 -0.00 -0.05 -0.04 7.19 6.44 1rewA1 ILE 32 H -0.56 0.39 0.07 -0.55 8.25 7.60 1rewA1 ILE 32 HA -0.35 0.12 0.97 -0.75 4.18 4.18 1rewA1 ILE 32 HB -0.76 0.02 0.11 -0.04 1.89 1.22 1rewA1 ILE 32 HG12 -1.28 0.02 -0.05 -0.04 1.49 0.14 1rewA1 ILE 32 HG13 -2.44 -0.11 -0.11 -0.04 1.21 -1.49 1rewA1 ILE 32 HG23 -0.46 0.01 -0.19 -0.04 0.93 0.25 1rewA1 ILE 32 HD13 -1.70 -0.01 -0.04 -0.04 0.88 -0.91 1rewA1 VAL 33 H -0.05 0.42 0.19 -0.55 8.24 8.25 1rewA1 VAL 33 HA -0.00 0.20 0.61 -0.75 4.13 4.18 1rewA1 VAL 33 HB 0.01 0.02 -0.04 -0.04 2.12 2.07 1rewA1 VAL 33 HG13 0.01 0.02 -0.30 -0.04 0.97 0.65 1rewA1 VAL 33 HG23 0.01 -0.03 -0.19 -0.04 0.95 0.69 1rewA1 ALA 34 H -0.02 0.42 0.15 -0.55 8.40 8.40 1rewA1 ALA 34 HA 0.06 0.02 0.31 -0.75 4.34 3.97 1rewA1 ALA 34 HB3 0.03 0.01 0.00 -0.04 1.41 1.41 1rewA1 PRO 35 HA 0.08 0.10 0.38 -0.51 4.44 4.50 1rewA1 PRO 35 HB2 0.10 0.03 0.21 -0.04 2.28 2.58 1rewA1 PRO 35 HB3 0.08 0.01 0.18 -0.04 2.02 2.25 1rewA1 PRO 35 HG2 0.21 -0.05 -0.07 -0.04 2.03 2.07 1rewA1 PRO 35 HG3 0.09 0.05 0.10 -0.04 2.03 2.23 1rewA1 PRO 35 HD2 0.16 0.07 0.34 -0.04 3.68 4.21 1rewA1 PRO 35 HD3 0.07 0.25 0.35 -0.04 3.65 4.28 1rewA1 PRO 36 HA 0.17 0.14 0.59 -0.51 4.44 4.83 1rewA1 PRO 36 HB2 0.07 0.01 0.03 -0.04 2.28 2.34 1rewA1 PRO 36 HB3 0.07 0.00 0.14 -0.04 2.02 2.19 1rewA1 PRO 36 HG2 0.06 0.04 0.09 -0.04 2.03 2.17 1rewA1 PRO 36 HG3 0.06 0.11 0.08 -0.04 2.03 2.24 1rewA1 PRO 36 HD2 0.08 0.13 0.24 -0.04 3.68 4.09 1rewA1 PRO 36 HD3 0.07 0.10 0.23 -0.04 3.65 4.02 1rewA1 GLY 37 H -0.00 0.31 -0.10 -0.55 8.43 8.09 1rewA1 GLY 37 HA2 -1.13 0.11 0.45 -0.51 4.01 2.93 1rewA1 GLY 37 HA3 -0.57 -0.01 0.48 -0.51 4.01 3.41 1rewA1 TYR 38 H -1.12 0.50 0.33 -0.55 8.29 7.45 1rewA1 TYR 38 HA -0.18 0.08 0.57 -0.75 4.56 4.28 1rewA1 TYR 38 HB2 -0.05 0.02 0.08 -0.04 3.06 3.07 1rewA1 TYR 38 HB3 -0.12 0.10 -0.19 -0.04 2.98 2.73 1rewA1 TYR 38 HD2 -0.24 0.03 -0.27 -0.04 7.15 6.64 1rewA1 TYR 38 HE2 0.06 0.16 -0.08 -0.04 6.85 6.95 1rewA1 HIS 39 H 0.16 0.18 0.15 -0.55 8.41 8.35 1rewA1 HIS 39 HA -0.36 0.05 0.87 -0.75 4.63 4.44 1rewA1 HIS 39 HB2 -0.01 0.02 0.19 -0.04 3.26 3.42 1rewA1 HIS 39 HB3 -0.81 0.04 0.01 -0.04 3.20 2.40 1rewA1 HIS 39 HD2 -0.24 -0.06 -0.08 -0.04 6.97 6.55 1rewA1 HIS 39 HE1 -0.07 0.02 -0.04 -0.04 7.75 7.63 1rewA1 ALA 40 H -0.47 0.48 0.50 -0.55 8.40 8.36 1rewA1 ALA 40 HA 0.17 0.14 0.87 -0.75 4.34 4.76 1rewA1 ALA 40 HB3 -0.23 0.00 0.13 -0.04 1.41 1.27 1rewA1 PHE 41 H -0.28 0.22 0.29 -0.55 8.34 8.01 1rewA1 PHE 41 HA 0.11 -0.03 0.38 -0.75 4.62 4.32 1rewA1 PHE 41 HB2 0.07 0.10 0.22 -0.04 3.15 3.49 1rewA1 PHE 41 HB3 0.02 0.04 0.19 -0.04 3.06 3.27 1rewA1 PHE 41 HD2 0.05 0.09 -0.33 -0.04 7.28 7.05 1rewA1 PHE 41 HE2 0.03 -0.00 -0.09 -0.04 7.38 7.27 1rewA1 PHE 41 HZ -0.07 -0.03 -0.05 -0.04 7.32 7.12 1rewA1 TYR 42 H 0.13 0.52 0.29 -0.55 8.29 8.68 1rewA1 TYR 42 HA 0.14 0.10 0.26 -0.75 4.56 4.31 1rewA1 TYR 42 HB2 0.09 -0.01 0.15 -0.04 3.06 3.25 1rewA1 TYR 42 HB3 0.07 0.10 -0.01 -0.04 2.98 3.10 1rewA1 TYR 42 HD2 0.07 0.07 -0.32 -0.04 7.15 6.93 1rewA1 TYR 42 HE2 -0.14 0.06 -0.11 -0.04 6.85 6.62 1rewA1 CYS 43 H 0.29 0.21 0.14 -0.55 8.50 8.60 1rewA1 CYS 43 HA 0.11 0.24 0.75 -0.75 4.58 4.93 1rewA1 CYS 43 HB2 0.14 0.04 -0.07 -0.04 2.97 3.04 1rewA1 CYS 43 HB3 0.10 0.01 -0.40 -0.04 2.97 2.63 1rewA1 HIS 44 H 0.26 0.60 0.28 -0.55 8.41 9.01 1rewA1 HIS 44 HA 0.13 0.09 0.54 -0.75 4.63 4.64 1rewA1 HIS 44 HB2 0.25 0.08 -0.29 -0.04 3.26 3.26 1rewA1 HIS 44 HB3 -0.15 -0.00 -0.11 -0.04 3.20 2.89 1rewA1 HIS 44 HD2 -0.01 0.01 -0.19 -0.04 6.97 6.74 1rewA1 HIS 44 HE1 0.03 -0.01 0.01 -0.04 7.75 7.73 1rewA1 GLY 45 H -0.52 0.15 0.14 -0.55 8.43 7.65 1rewA1 GLY 45 HA2 -0.12 0.07 0.20 -0.51 4.01 3.64 1rewA1 GLY 45 HA3 0.03 0.30 0.46 -0.51 4.01 4.29 1rewA1 GLU 46 H -0.01 0.64 0.25 -0.55 8.60 8.94 1rewA1 GLU 46 HA -0.04 0.04 0.33 -0.75 4.29 3.87 1rewA1 GLU 46 HB2 -0.00 0.06 0.07 -0.04 2.09 2.18 1rewA1 GLU 46 HB3 0.01 -0.01 -0.05 -0.04 1.99 1.90 1rewA1 GLU 46 HG2 0.01 -0.04 -0.34 -0.04 2.34 1.93 1rewA1 GLU 46 HG3 0.00 0.00 -0.03 -0.04 2.34 2.28 1rewA1 CYS 47 H -0.01 0.21 0.08 -0.55 8.50 8.23 1rewA1 CYS 47 HA -0.01 0.13 0.75 -0.75 4.58 4.70 1rewA1 CYS 47 HB2 0.01 0.12 0.12 -0.04 2.97 3.18 1rewA1 CYS 47 HB3 0.01 -0.04 0.01 -0.04 2.97 2.90 1rewA1 PRO 48 HA 0.04 0.09 0.37 -0.51 4.44 4.43 1rewA1 PRO 48 HB2 0.01 0.15 -0.08 -0.04 2.28 2.32 1rewA1 PRO 48 HB3 0.02 -0.00 -0.03 -0.04 2.02 1.96 1rewA1 PRO 48 HG2 -0.04 0.12 -0.13 -0.04 2.03 1.94 1rewA1 PRO 48 HG3 -0.01 0.02 -0.06 -0.04 2.03 1.94 1rewA1 PRO 48 HD2 -0.03 0.04 0.10 -0.04 3.68 3.75 1rewA1 PRO 48 HD3 -0.01 0.22 -0.36 -0.04 3.65 3.46 1rewA1 PHE 49 H 0.16 0.14 0.10 -0.55 8.34 8.19 1rewA1 PHE 49 HA -0.02 0.04 0.82 -0.75 4.62 4.71 1rewA1 PHE 49 HB2 -0.01 0.06 0.03 -0.04 3.15 3.18 1rewA1 PHE 49 HB3 -0.01 0.01 0.10 -0.04 3.06 3.12 1rewA1 PHE 49 HD2 -0.01 0.00 -0.13 -0.04 7.28 7.10 1rewA1 PHE 49 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 1rewA1 PHE 49 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.22 1rewA1 PRO 50 HA -0.99 0.04 0.36 -0.51 4.44 3.33 1rewA1 PRO 50 HB2 -0.45 0.07 -0.10 -0.04 2.28 1.76 1rewA1 PRO 50 HB3 -1.19 0.02 0.04 -0.04 2.02 0.85 1rewA1 PRO 50 HG2 -0.27 -0.02 -0.12 -0.04 2.03 1.58 1rewA1 PRO 50 HG3 -0.33 0.02 0.01 -0.04 2.03 1.69 1rewA1 PRO 50 HD2 -0.20 0.07 0.19 -0.04 3.68 3.69 1rewA1 PRO 50 HD3 -0.31 0.11 0.22 -0.04 3.65 3.62 1rewA1 LEU 51 H -0.18 0.08 0.10 -0.55 8.37 7.82 1rewA1 LEU 51 HA -0.12 0.15 0.71 -0.75 4.35 4.33 1rewA1 LEU 51 HB2 -0.06 -0.07 0.12 -0.04 1.64 1.58 1rewA1 LEU 51 HB3 -0.07 0.00 -0.00 -0.04 1.64 1.53 1rewA1 LEU 51 HG -0.01 -0.03 0.02 -0.04 1.64 1.58 1rewA1 LEU 51 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.73 1rewA1 LEU 51 HD23 -0.02 0.06 -0.13 -0.04 0.89 0.75 1rewA1 ALA 52 H -0.20 0.17 0.13 -0.55 8.40 7.96 1rewA1 ALA 52 HA -0.15 0.11 0.33 -0.75 4.34 3.87 1rewA1 ALA 52 HB3 -0.28 0.02 0.07 -0.04 1.41 1.18 1rewA1 ASP 53 H -0.10 0.16 0.15 -0.55 8.40 8.06 1rewA1 ASP 53 HA -0.06 0.09 0.35 -0.75 4.63 4.26 1rewA1 ASP 53 HB2 -0.03 0.03 0.17 -0.04 2.71 2.84 1rewA1 ASP 53 HB3 0.00 -0.03 0.17 -0.04 2.70 2.81 1rewA1 HIS 54 H -0.13 0.07 -0.14 -0.55 8.41 7.66 1rewA1 HIS 54 HA -0.02 0.08 0.28 -0.75 4.63 4.22 1rewA1 HIS 54 HB2 -0.03 0.07 0.13 -0.04 3.26 3.39 1rewA1 HIS 54 HB3 -0.03 -0.03 0.09 -0.04 3.20 3.19 1rewA1 HIS 54 HD2 -0.03 -0.05 0.02 -0.04 6.97 6.87 1rewA1 HIS 54 HE1 -0.03 0.07 -0.05 -0.04 7.75 7.70 1rewA1 LEU 55 H -0.21 0.46 -0.55 -0.55 8.37 7.52 1rewA1 LEU 55 HA -0.03 0.24 0.71 -0.75 4.35 4.52 1rewA1 LEU 55 HB2 -0.12 0.10 -0.00 -0.04 1.64 1.58 1rewA1 LEU 55 HB3 -0.06 -0.17 0.13 -0.04 1.64 1.51 1rewA1 LEU 55 HG -0.34 -0.10 -0.06 -0.04 1.64 1.10 1rewA1 LEU 55 HD13 -0.10 -0.04 0.07 -0.04 0.93 0.81 1rewA1 LEU 55 HD23 -0.01 0.04 -0.10 -0.04 0.89 0.77 1rewA1 ASN 56 H -0.04 0.50 -0.09 -0.55 8.53 8.35 1rewA1 ASN 56 HA -0.01 0.01 0.33 -0.75 4.76 4.33 1rewA1 ASN 56 HB2 0.00 0.04 -0.23 -0.04 2.88 2.66 1rewA1 ASN 56 HB3 0.00 -0.04 0.09 -0.04 2.79 2.80 1rewA1 ASN 56 HD21 0.00 -0.06 -0.00 -0.04 7.03 6.93 1rewA1 ASN 56 HD22 -0.00 -0.02 0.05 -0.04 7.74 7.73 1rewA1 SER 57 H -0.02 0.02 -0.15 -0.55 8.46 7.77 1rewA1 SER 57 HA 0.01 0.36 0.40 -0.75 4.49 4.50 1rewA1 SER 57 HB2 -0.01 -0.05 -0.03 -0.04 3.95 3.82 1rewA1 SER 57 HB3 0.01 -0.07 0.03 -0.04 3.93 3.86 1rewA1 THR 58 H 0.03 0.15 0.26 -0.55 8.28 8.17 1rewA1 THR 58 HA 0.02 0.24 0.82 -0.75 4.39 4.72 1rewA1 THR 58 HB 0.06 -0.10 0.17 -0.04 4.32 4.40 1rewA1 THR 58 HG23 0.03 0.07 0.08 -0.04 1.22 1.37 1rewA1 ASN 59 H 0.03 0.23 0.16 -0.55 8.53 8.40 1rewA1 ASN 59 HA 0.02 0.11 0.52 -0.75 4.76 4.66 1rewA1 ASN 59 HB2 0.04 -0.02 0.16 -0.04 2.88 3.02 1rewA1 ASN 59 HB3 0.03 0.04 0.01 -0.04 2.79 2.83 1rewA1 ASN 59 HD21 0.01 0.04 0.04 -0.04 7.03 7.08 1rewA1 ASN 59 HD22 0.02 -0.00 0.06 -0.04 7.74 7.78 1rewA1 HIS 60 H 0.13 0.11 -0.15 -0.55 8.41 7.95 1rewA1 HIS 60 HA 0.01 0.10 0.31 -0.75 4.63 4.29 1rewA1 HIS 60 HB2 0.01 0.03 0.10 -0.04 3.26 3.36 1rewA1 HIS 60 HB3 0.01 -0.03 0.07 -0.04 3.20 3.20 1rewA1 HIS 60 HD2 0.01 -0.04 -0.29 -0.04 6.97 6.61 1rewA1 HIS 60 HE1 0.01 0.04 -0.01 -0.04 7.75 7.75 1rewA1 ALA 61 H 0.11 0.07 -0.21 -0.55 8.40 7.82 1rewA1 ALA 61 HA 0.07 0.09 0.41 -0.75 4.34 4.15 1rewA1 ALA 61 HB3 0.05 -0.01 -0.00 -0.04 1.41 1.40 1rewA1 ILE 62 H 0.02 0.46 -0.19 -0.55 8.25 7.99 1rewA1 ILE 62 HA 0.03 0.03 0.50 -0.75 4.18 4.00 1rewA1 ILE 62 HB 0.01 0.09 0.20 -0.04 1.89 2.14 1rewA1 ILE 62 HG12 0.00 -0.04 0.03 -0.04 1.49 1.44 1rewA1 ILE 62 HG13 0.01 -0.00 -0.05 -0.04 1.21 1.13 1rewA1 ILE 62 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 1rewA1 ILE 62 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.70 1rewA1 VAL 63 H -0.04 0.65 -0.02 -0.55 8.24 8.28 1rewA1 VAL 63 HA -0.03 0.02 0.46 -0.75 4.13 3.83 1rewA1 VAL 63 HB -0.17 0.06 0.15 -0.04 2.12 2.12 1rewA1 VAL 63 HG13 -0.08 -0.01 -0.10 -0.04 0.97 0.75 1rewA1 VAL 63 HG23 -0.03 0.02 0.03 -0.04 0.95 0.94 1rewA1 GLN 64 H -0.20 0.73 -0.04 -0.55 8.47 8.41 1rewA1 GLN 64 HA -0.11 0.00 0.44 -0.75 4.36 3.93 1rewA1 GLN 64 HB2 -0.26 -0.00 0.10 -0.04 2.15 1.95 1rewA1 GLN 64 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.02 1rewA1 GLN 64 HG2 -0.00 0.19 -0.14 -0.04 2.40 2.40 1rewA1 GLN 64 HG3 -0.02 -0.08 0.01 -0.04 2.39 2.26 1rewA1 GLN 64 HE21 0.07 -0.07 -0.18 -0.04 6.97 6.74 1rewA1 GLN 64 HE22 0.03 0.57 -0.35 -0.04 7.69 7.90 1rewA1 THR 65 H -0.01 0.56 -0.22 -0.55 8.28 8.07 1rewA1 THR 65 HA 0.02 0.02 0.47 -0.75 4.39 4.15 1rewA1 THR 65 HB 0.09 0.14 0.19 -0.04 4.32 4.69 1rewA1 THR 65 HG23 0.15 0.00 -0.18 -0.04 1.22 1.15 1rewA1 LEU 66 H 0.01 0.46 -0.16 -0.55 8.37 8.13 1rewA1 LEU 66 HA -0.14 0.02 0.47 -0.75 4.35 3.94 1rewA1 LEU 66 HB2 -0.03 0.09 0.18 -0.04 1.64 1.84 1rewA1 LEU 66 HB3 -0.09 -0.05 0.00 -0.04 1.64 1.47 1rewA1 LEU 66 HG 0.07 -0.01 0.03 -0.04 1.64 1.69 1rewA1 LEU 66 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 1rewA1 LEU 66 HD23 -0.33 -0.01 0.01 -0.04 0.89 0.52 1rewA1 VAL 67 H -0.05 0.60 -0.09 -0.55 8.24 8.15 1rewA1 VAL 67 HA -0.05 -0.03 0.46 -0.75 4.13 3.76 1rewA1 VAL 67 HB -0.04 0.12 0.17 -0.04 2.12 2.33 1rewA1 VAL 67 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.86 1rewA1 VAL 67 HG23 -0.05 0.02 0.02 -0.04 0.95 0.90 1rewA1 ASN 68 H -0.03 0.61 -0.17 -0.55 8.53 8.41 1rewA1 ASN 68 HA -0.01 0.20 0.28 -0.75 4.76 4.48 1rewA1 ASN 68 HB2 -0.00 0.18 -0.17 -0.04 2.88 2.85 1rewA1 ASN 68 HB3 -0.00 0.04 0.09 -0.04 2.79 2.88 1rewA1 ASN 68 HD21 0.00 -0.14 0.02 -0.04 7.03 6.87 1rewA1 ASN 68 HD22 0.00 0.70 0.12 -0.04 7.74 8.52 1rewA1 SER 69 H -0.05 0.32 -0.45 -0.55 8.46 7.73 1rewA1 SER 69 HA -0.04 0.02 0.43 -0.75 4.49 4.14 1rewA1 SER 69 HB2 -0.12 -0.09 0.09 -0.04 3.95 3.78 1rewA1 SER 69 HB3 -0.11 0.07 0.12 -0.04 3.93 3.97 1rewA1 VAL 70 H -0.06 0.34 -0.36 -0.55 8.24 7.62 1rewA1 VAL 70 HA -0.05 0.03 0.67 -0.75 4.13 4.02 1rewA1 VAL 70 HB -0.04 0.13 0.21 -0.04 2.12 2.38 1rewA1 VAL 70 HG13 -0.03 -0.04 -0.08 -0.04 0.97 0.78 1rewA1 VAL 70 HG23 -0.07 0.02 0.01 -0.04 0.95 0.87 1rewA1 ASN 71 H -0.03 0.73 0.06 -0.55 8.53 8.74 1rewA1 ASN 71 HA -0.02 0.07 0.63 -0.75 4.76 4.69 1rewA1 ASN 71 HB2 -0.02 0.06 -0.12 -0.04 2.88 2.76 1rewA1 ASN 71 HB3 -0.01 -0.02 0.11 -0.04 2.79 2.83 1rewA1 ASN 71 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 1rewA1 ASN 71 HD22 -0.01 0.02 0.00 -0.04 7.74 7.72 1rewA1 SER 72 H -0.01 0.12 0.08 -0.55 8.46 8.11 1rewA1 SER 72 HA -0.01 0.29 0.36 -0.75 4.49 4.38 1rewA1 SER 72 HB2 0.00 -0.01 0.13 -0.04 3.95 4.02 1rewA1 SER 72 HB3 -0.00 0.06 0.10 -0.04 3.93 4.05 1rewA1 LYS 73 H -0.00 -0.01 -0.48 -0.55 8.42 7.37 1rewA1 LYS 73 HA 0.00 0.06 0.52 -0.75 4.32 4.14 1rewA1 LYS 73 HB2 -0.00 -0.02 -0.02 -0.04 1.87 1.79 1rewA1 LYS 73 HB3 0.00 0.00 -0.04 -0.04 1.79 1.72 1rewA1 LYS 73 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 1rewA1 LYS 73 HG3 -0.00 -0.04 -0.02 -0.04 1.46 1.36 1rewA1 LYS 73 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1rewA1 LYS 73 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 1rewA1 LYS 73 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1rewA1 LYS 73 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1rewA1 ILE 74 H -0.00 0.43 -0.13 -0.55 8.25 7.99 1rewA1 ILE 74 HA 0.01 0.08 0.75 -0.75 4.18 4.27 1rewA1 ILE 74 HB -0.01 0.09 -0.00 -0.04 1.89 1.93 1rewA1 ILE 74 HG12 -0.01 -0.01 -0.03 -0.04 1.49 1.41 1rewA1 ILE 74 HG13 -0.01 -0.06 -0.02 -0.04 1.21 1.08 1rewA1 ILE 74 HG23 -0.00 0.02 -0.08 -0.04 0.93 0.83 1rewA1 ILE 74 HD13 0.01 0.00 -0.11 -0.04 0.88 0.74 1rewA1 PRO 75 HA 0.01 0.07 0.37 -0.51 4.44 4.38 1rewA1 PRO 75 HB2 0.02 0.18 0.01 -0.04 2.28 2.45 1rewA1 PRO 75 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 1rewA1 PRO 75 HG2 0.03 0.00 0.01 -0.04 2.03 2.03 1rewA1 PRO 75 HG3 0.02 -0.01 0.06 -0.04 2.03 2.06 1rewA1 PRO 75 HD2 0.02 -0.00 0.19 -0.04 3.68 3.85 1rewA1 PRO 75 HD3 0.02 0.24 0.21 -0.04 3.65 4.07 1rewA1 LYS 76 H 0.01 0.04 0.16 -0.55 8.42 8.08 1rewA1 LYS 76 HA 0.02 0.07 0.52 -0.75 4.32 4.17 1rewA1 LYS 76 HB2 0.01 -0.04 0.13 -0.04 1.87 1.92 1rewA1 LYS 76 HB3 0.02 0.07 0.17 -0.04 1.79 2.01 1rewA1 LYS 76 HG2 0.02 0.04 0.07 -0.04 1.46 1.54 1rewA1 LYS 76 HG3 0.01 -0.00 0.07 -0.04 1.46 1.50 1rewA1 LYS 76 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 1rewA1 LYS 76 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 1rewA1 LYS 76 HE2 0.01 0.05 -0.01 -0.04 2.99 3.01 1rewA1 LYS 76 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1rewA1 ALA 77 H 0.02 0.07 0.12 -0.55 8.40 8.06 1rewA1 ALA 77 HA 0.04 0.12 0.55 -0.75 4.34 4.30 1rewA1 ALA 77 HB3 0.03 -0.02 0.05 -0.04 1.41 1.43 1rewA1 CYS 78 H 0.03 0.53 0.20 -0.55 8.50 8.71 1rewA1 CYS 78 HA 0.01 0.19 0.86 -0.75 4.58 4.88 1rewA1 CYS 78 HB2 0.03 0.03 -0.06 -0.04 2.97 2.93 1rewA1 CYS 78 HB3 0.03 -0.03 -0.04 -0.04 2.97 2.89 1rewA1 CYS 79 H -0.00 0.18 0.11 -0.55 8.50 8.24 1rewA1 CYS 79 HA 0.02 0.20 0.41 -0.75 4.58 4.46 1rewA1 CYS 79 HB2 -0.01 0.21 -0.04 -0.04 2.97 3.09 1rewA1 CYS 79 HB3 0.01 -0.06 0.05 -0.04 2.97 2.92 1rewA1 VAL 80 H 0.04 0.72 0.37 -0.55 8.24 8.82 1rewA1 VAL 80 HA 0.08 0.16 0.81 -0.75 4.13 4.42 1rewA1 VAL 80 HB 0.06 0.07 0.08 -0.04 2.12 2.28 1rewA1 VAL 80 HG13 0.05 -0.03 -0.24 -0.04 0.97 0.71 1rewA1 VAL 80 HG23 0.04 0.02 -0.11 -0.04 0.95 0.86 1rewA1 PRO 81 HA 0.05 0.16 0.70 -0.51 4.44 4.84 1rewA1 PRO 81 HB2 0.07 0.00 -0.02 -0.04 2.28 2.29 1rewA1 PRO 81 HB3 0.08 0.03 0.07 -0.04 2.02 2.16 1rewA1 PRO 81 HG2 0.10 0.08 0.05 -0.04 2.03 2.21 1rewA1 PRO 81 HG3 0.11 0.01 0.04 -0.04 2.03 2.15 1rewA1 PRO 81 HD2 0.07 0.11 0.19 -0.04 3.68 4.01 1rewA1 PRO 81 HD3 0.10 0.14 0.23 -0.04 3.65 4.07 1rewA1 THR 82 H 0.03 0.48 0.24 -0.55 8.28 8.48 1rewA1 THR 82 HA 0.03 0.19 0.79 -0.75 4.39 4.65 1rewA1 THR 82 HB 0.02 -0.02 0.00 -0.04 4.32 4.28 1rewA1 THR 82 HG23 0.02 0.04 -0.24 -0.04 1.22 0.99 1rewA1 GLU 83 H 0.02 0.28 0.20 -0.55 8.60 8.56 1rewA1 GLU 83 HA 0.02 0.15 0.50 -0.75 4.29 4.20 1rewA1 GLU 83 HB2 0.01 0.11 -0.04 -0.04 2.09 2.12 1rewA1 GLU 83 HB3 0.00 -0.10 0.01 -0.04 1.99 1.86 1rewA1 GLU 83 HG2 0.02 0.00 -0.22 -0.04 2.34 2.10 1rewA1 GLU 83 HG3 0.02 0.03 0.08 -0.04 2.34 2.43 1rewA1 LEU 84 H 0.04 0.25 0.17 -0.55 8.37 8.28 1rewA1 LEU 84 HA 0.07 0.33 1.05 -0.75 4.35 5.04 1rewA1 LEU 84 HB2 0.06 -0.07 -0.01 -0.04 1.64 1.58 1rewA1 LEU 84 HB3 0.09 -0.03 -0.04 -0.04 1.64 1.61 1rewA1 LEU 84 HG 0.06 -0.12 -0.60 -0.04 1.64 0.94 1rewA1 LEU 84 HD13 0.06 0.02 -0.13 -0.04 0.93 0.85 1rewA1 LEU 84 HD23 0.10 0.05 -0.28 -0.04 0.89 0.72 1rewA1 SER 85 H 0.09 0.54 0.35 -0.55 8.46 8.89 1rewA1 SER 85 HA 0.05 0.16 0.90 -0.75 4.49 4.85 1rewA1 SER 85 HB2 0.06 -0.01 0.15 -0.04 3.95 4.11 1rewA1 SER 85 HB3 0.05 0.03 -0.06 -0.04 3.93 3.91 1rewA1 ALA 86 H 0.05 0.15 0.19 -0.55 8.40 8.25 1rewA1 ALA 86 HA 0.07 0.15 0.74 -0.75 4.34 4.55 1rewA1 ALA 86 HB3 0.05 -0.01 -0.03 -0.04 1.41 1.37 1rewA1 ILE 87 H 0.05 0.54 0.32 -0.55 8.25 8.62 1rewA1 ILE 87 HA 0.03 0.13 0.63 -0.75 4.18 4.21 1rewA1 ILE 87 HB -0.05 0.08 0.11 -0.04 1.89 1.98 1rewA1 ILE 87 HG12 -0.26 -0.01 -0.02 -0.04 1.49 1.16 1rewA1 ILE 87 HG13 -0.08 -0.05 -0.08 -0.04 1.21 0.96 1rewA1 ILE 87 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1rewA1 ILE 87 HD13 -0.65 0.02 -0.11 -0.04 0.88 0.10 1rewA1 SER 88 H 0.04 0.14 0.17 -0.55 8.46 8.26 1rewA1 SER 88 HA 0.10 0.24 1.09 -0.75 4.49 5.17 1rewA1 SER 88 HB2 0.04 -0.02 0.07 -0.04 3.95 3.99 1rewA1 SER 88 HB3 0.04 0.02 -0.05 -0.04 3.93 3.90 1rewA1 MET 89 H 0.15 0.59 0.39 -0.55 8.47 9.06 1rewA1 MET 89 HA 0.06 0.24 0.94 -0.75 4.52 4.99 1rewA1 MET 89 HB2 0.28 -0.06 0.01 -0.04 2.15 2.34 1rewA1 MET 89 HB3 -0.04 0.09 0.08 -0.04 2.03 2.12 1rewA1 MET 89 HG2 -0.00 0.18 -0.12 -0.04 2.63 2.65 1rewA1 MET 89 HG3 0.02 -0.07 -0.41 -0.04 2.56 2.06 1rewA1 MET 89 HE3 -0.87 -0.01 -0.09 -0.04 2.10 1.09 1rewA1 LEU 90 H 0.02 0.81 0.40 -0.55 8.37 9.06 1rewA1 LEU 90 HA -0.03 0.29 1.03 -0.75 4.35 4.89 1rewA1 LEU 90 HB2 0.01 -0.01 0.10 -0.04 1.64 1.69 1rewA1 LEU 90 HB3 -0.01 -0.08 -0.00 -0.04 1.64 1.51 1rewA1 LEU 90 HG -0.05 0.02 -0.13 -0.04 1.64 1.44 1rewA1 LEU 90 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.75 1rewA1 LEU 90 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 1rewA1 TYR 91 H -0.25 0.54 0.37 -0.55 8.29 8.41 1rewA1 TYR 91 HA -0.06 0.06 0.98 -0.75 4.56 4.79 1rewA1 TYR 91 HB2 0.13 0.17 0.17 -0.04 3.06 3.48 1rewA1 TYR 91 HB3 -0.12 -0.03 -0.19 -0.04 2.98 2.59 1rewA1 TYR 91 HD2 0.16 0.12 -0.38 -0.04 7.15 7.01 1rewA1 TYR 91 HE2 0.06 -0.06 -0.15 -0.04 6.85 6.66 1rewA1 LEU 92 H 0.35 0.70 0.36 -0.55 8.37 9.23 1rewA1 LEU 92 HA 0.08 0.27 0.85 -0.75 4.35 4.79 1rewA1 LEU 92 HB2 0.20 0.05 0.24 -0.04 1.64 2.09 1rewA1 LEU 92 HB3 0.11 -0.01 0.03 -0.04 1.64 1.73 1rewA1 LEU 92 HG 0.07 -0.06 -0.19 -0.04 1.64 1.42 1rewA1 LEU 92 HD13 0.08 0.08 0.02 -0.04 0.93 1.06 1rewA1 LEU 92 HD23 0.03 -0.03 -0.28 -0.04 0.89 0.58 1rewA1 ASP 93 H 0.08 0.28 0.24 -0.55 8.40 8.46 1rewA1 ASP 93 HA 0.19 0.29 0.91 -0.75 4.63 5.26 1rewA1 ASP 93 HB2 0.09 -0.14 0.22 -0.04 2.71 2.84 1rewA1 ASP 93 HB3 0.22 0.09 0.05 -0.04 2.70 3.02 1rewA1 GLU 94 H 0.03 0.15 0.15 -0.55 8.60 8.39 1rewA1 GLU 94 HA -0.01 0.12 0.30 -0.75 4.29 3.94 1rewA1 GLU 94 HB2 -0.01 -0.03 0.18 -0.04 2.09 2.20 1rewA1 GLU 94 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 1rewA1 GLU 94 HG2 -0.03 0.04 0.09 -0.04 2.34 2.41 1rewA1 GLU 94 HG3 -0.03 0.01 0.06 -0.04 2.34 2.33 1rewA1 ASN 95 H 0.02 -0.03 -0.29 -0.55 8.53 7.68 1rewA1 ASN 95 HA 0.01 0.25 0.72 -0.75 4.76 4.99 1rewA1 ASN 95 HB2 0.00 0.05 0.13 -0.04 2.88 3.02 1rewA1 ASN 95 HB3 0.00 0.00 -0.00 -0.04 2.79 2.75 1rewA1 ASN 95 HD21 -0.00 -0.01 -0.08 -0.04 7.03 6.89 1rewA1 ASN 95 HD22 0.00 0.06 -0.09 -0.04 7.74 7.67 1rewA1 GLU 96 H 0.03 0.52 -0.26 -0.55 8.60 8.35 1rewA1 GLU 96 HA 0.04 0.08 0.27 -0.75 4.29 3.93 1rewA1 GLU 96 HB2 0.02 0.06 -0.58 -0.04 2.09 1.54 1rewA1 GLU 96 HB3 0.02 -0.02 0.30 -0.04 1.99 2.25 1rewA1 GLU 96 HG2 0.04 0.00 0.05 -0.04 2.34 2.39 1rewA1 GLU 96 HG3 0.03 0.02 -0.04 -0.04 2.34 2.31 1rewA1 LYS 97 H 0.01 -0.09 -0.02 -0.55 8.42 7.77 1rewA1 LYS 97 HA -0.01 0.27 0.99 -0.75 4.32 4.82 1rewA1 LYS 97 HB2 -0.01 -0.07 -0.05 -0.04 1.87 1.70 1rewA1 LYS 97 HB3 -0.03 0.02 -0.10 -0.04 1.79 1.64 1rewA1 LYS 97 HG2 -0.02 0.00 0.00 -0.04 1.46 1.41 1rewA1 LYS 97 HG3 -0.01 0.03 0.12 -0.04 1.46 1.55 1rewA1 LYS 97 HD2 -0.01 -0.05 -0.11 -0.04 1.69 1.48 1rewA1 LYS 97 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1rewA1 LYS 97 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1rewA1 LYS 97 HE3 0.00 0.10 -0.29 -0.04 2.99 2.76 1rewA1 VAL 98 H -0.04 0.15 0.14 -0.55 8.24 7.94 1rewA1 VAL 98 HA -0.09 0.48 0.80 -0.75 4.13 4.57 1rewA1 VAL 98 HB -0.06 -0.00 -0.04 -0.04 2.12 1.98 1rewA1 VAL 98 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 1rewA1 VAL 98 HG23 -0.03 -0.02 0.10 -0.04 0.95 0.96 1rewA1 VAL 99 H -0.37 0.56 0.38 -0.55 8.24 8.25 1rewA1 VAL 99 HA -0.17 0.14 0.94 -0.75 4.13 4.28 1rewA1 VAL 99 HB -0.87 -0.00 0.06 -0.04 2.12 1.27 1rewA1 VAL 99 HG13 -0.19 -0.01 -0.23 -0.04 0.97 0.50 1rewA1 VAL 99 HG23 -0.14 -0.01 -0.12 -0.04 0.95 0.64 1rewA1 LEU 100 H -0.11 0.16 0.18 -0.55 8.37 8.05 1rewA1 LEU 100 HA -0.05 0.26 0.97 -0.75 4.35 4.77 1rewA1 LEU 100 HB2 -0.03 0.01 0.04 -0.04 1.64 1.61 1rewA1 LEU 100 HB3 -0.04 -0.03 0.16 -0.04 1.64 1.68 1rewA1 LEU 100 HG -0.01 -0.03 -0.36 -0.04 1.64 1.19 1rewA1 LEU 100 HD13 0.01 0.02 -0.12 -0.04 0.93 0.80 1rewA1 LEU 100 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1rewA1 LYS 101 H 0.05 0.76 0.35 -0.55 8.42 9.03 1rewA1 LYS 101 HA -0.06 0.10 0.89 -0.75 4.32 4.50 1rewA1 LYS 101 HB2 0.12 -0.00 -0.18 -0.04 1.87 1.76 1rewA1 LYS 101 HB3 0.18 0.03 0.02 -0.04 1.79 1.98 1rewA1 LYS 101 HG2 -0.99 0.01 -0.43 -0.04 1.46 0.02 1rewA1 LYS 101 HG3 -0.26 -0.01 0.01 -0.04 1.46 1.16 1rewA1 LYS 101 HD2 0.09 -0.03 -0.08 -0.04 1.69 1.64 1rewA1 LYS 101 HD3 -0.63 -0.01 -0.10 -0.04 1.68 0.90 1rewA1 LYS 101 HE2 -0.27 0.06 -0.01 -0.04 2.99 2.73 1rewA1 LYS 101 HE3 -0.09 -0.03 -0.02 -0.04 2.99 2.81 1rewA1 ASN 102 H -0.08 0.15 0.13 -0.55 8.53 8.18 1rewA1 ASN 102 HA 0.02 0.15 0.90 -0.75 4.76 5.09 1rewA1 ASN 102 HB2 -0.01 -0.01 0.04 -0.04 2.88 2.86 1rewA1 ASN 102 HB3 -0.04 -0.01 0.12 -0.04 2.79 2.82 1rewA1 ASN 102 HD21 0.02 -0.04 -0.20 -0.04 7.03 6.77 1rewA1 ASN 102 HD22 -0.01 -0.01 -0.16 -0.04 7.74 7.52 1rewA1 TYR 103 H 0.18 0.85 0.34 -0.55 8.29 9.10 1rewA1 TYR 103 HA 0.01 0.12 0.94 -0.75 4.56 4.87 1rewA1 TYR 103 HB2 -0.04 0.03 0.18 -0.04 3.06 3.18 1rewA1 TYR 103 HB3 -0.00 0.09 -0.01 -0.04 2.98 3.01 1rewA1 TYR 103 HD2 -0.00 0.06 -0.05 -0.04 7.15 7.12 1rewA1 TYR 103 HE2 0.02 -0.00 -0.07 -0.04 6.85 6.75 1rewA1 GLN 104 H 0.06 0.16 0.07 -0.55 8.47 8.21 1rewA1 GLN 104 HA 0.06 -0.03 0.42 -0.75 4.36 4.06 1rewA1 GLN 104 HB2 0.05 0.04 0.01 -0.04 2.15 2.21 1rewA1 GLN 104 HB3 0.04 -0.00 0.01 -0.04 2.02 2.03 1rewA1 GLN 104 HG2 0.01 0.03 0.00 -0.04 2.40 2.41 1rewA1 GLN 104 HG3 0.02 0.03 -0.00 -0.04 2.39 2.40 1rewA1 GLN 104 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 1rewA1 GLN 104 HE22 0.03 0.02 0.00 -0.04 7.69 7.71 1rewA1 ASP 105 H 0.07 0.05 -0.12 -0.55 8.40 7.84 1rewA1 ASP 105 HA 0.08 -0.05 0.16 -0.75 4.63 4.06 1rewA1 ASP 105 HB2 0.08 0.15 -0.28 -0.04 2.71 2.62 1rewA1 ASP 105 HB3 0.08 0.03 0.09 -0.04 2.70 2.86 1rewA1 MET 106 H 0.09 0.39 0.09 -0.55 8.47 8.50 1rewA1 MET 106 HA 0.14 0.20 0.75 -0.75 4.52 4.85 1rewA1 MET 106 HB2 0.02 -0.04 0.03 -0.04 2.15 2.13 1rewA1 MET 106 HB3 -0.05 -0.04 0.00 -0.04 2.03 1.90 1rewA1 MET 106 HG2 0.10 0.17 -0.51 -0.04 2.63 2.35 1rewA1 MET 106 HG3 0.03 -0.03 -0.04 -0.04 2.56 2.48 1rewA1 MET 106 HE3 0.15 0.03 0.02 -0.04 2.10 2.25 1rewA1 VAL 107 H 0.14 0.21 0.19 -0.55 8.24 8.23 1rewA1 VAL 107 HA 0.30 0.34 1.08 -0.75 4.13 5.09 1rewA1 VAL 107 HB 0.17 -0.17 0.03 -0.04 2.12 2.12 1rewA1 VAL 107 HG13 0.34 0.02 -0.22 -0.04 0.97 1.06 1rewA1 VAL 107 HG23 0.29 0.02 -0.17 -0.04 0.95 1.04 1rewA1 VAL 108 H 0.30 0.76 0.27 -0.55 8.24 9.03 1rewA1 VAL 108 HA 0.10 0.06 0.66 -0.75 4.13 4.19 1rewA1 VAL 108 HB 0.18 0.01 0.08 -0.04 2.12 2.35 1rewA1 VAL 108 HG13 0.02 -0.02 -0.29 -0.04 0.97 0.65 1rewA1 VAL 108 HG23 0.17 0.02 -0.07 -0.04 0.95 1.02 1rewA1 GLU 109 H 0.02 0.61 0.39 -0.55 8.60 9.08 1rewA1 GLU 109 HA -0.13 0.17 0.85 -0.75 4.29 4.43 1rewA1 GLU 109 HB2 -0.00 -0.03 -0.12 -0.04 2.09 1.90 1rewA1 GLU 109 HB3 -0.03 -0.03 0.00 -0.04 1.99 1.89 1rewA1 GLU 109 HG2 0.04 0.06 -0.29 -0.04 2.34 2.10 1rewA1 GLU 109 HG3 0.02 -0.03 -0.24 -0.04 2.34 2.05 1rewA1 GLY 110 H -0.01 0.30 0.26 -0.55 8.43 8.44 1rewA1 GLY 110 HA2 -0.05 0.14 0.61 -0.51 4.01 4.19 1rewA1 GLY 110 HA3 -0.02 0.06 0.26 -0.51 4.01 3.80 1rewA1 CYS 111 H -0.01 0.26 0.14 -0.55 8.50 8.34 1rewA1 CYS 111 HA 0.03 0.17 0.88 -0.75 4.58 4.90 1rewA1 CYS 111 HB2 0.00 -0.02 -0.19 -0.04 2.97 2.72 1rewA1 CYS 111 HB3 0.03 0.05 -0.25 -0.04 2.97 2.77 1rewA1 GLY 112 H 0.03 0.71 0.26 -0.55 8.43 8.88 1rewA1 GLY 112 HA2 0.01 0.06 0.47 -0.51 4.01 4.04 1rewA1 GLY 112 HA3 0.01 0.17 0.24 -0.51 4.01 3.92 1rewA1 CYS 113 H -0.00 0.40 0.13 -0.55 8.50 8.49 1rewA1 CYS 113 HA 0.02 0.28 0.50 -0.75 4.58 4.62 1rewA1 CYS 113 HB2 -0.01 -0.04 0.08 -0.04 2.97 2.97 1rewA1 CYS 113 HB3 0.01 -0.03 -0.09 -0.04 2.97 2.81 1rewA1 ARG 114 H 0.03 0.62 0.22 -0.55 8.46 8.78 1rewA1 ARG 114 HA 0.05 0.06 0.73 -0.75 4.34 4.41 1rewA1 ARG 114 HB2 0.03 0.09 0.04 -0.04 1.90 2.02 1rewA1 ARG 114 HB3 0.03 -0.04 0.05 -0.04 1.80 1.81 1rewA1 ARG 114 HG2 0.03 0.05 -0.62 -0.04 1.67 1.09 1rewA1 ARG 114 HG3 0.03 0.06 -0.14 -0.04 1.67 1.57 1rewA1 ARG 114 HD2 0.03 -0.19 0.06 -0.04 3.22 3.08 1rewA1 ARG 114 HD3 0.02 0.19 -0.13 -0.04 3.22 3.26