============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 20 1.000 4.800 2.990 3.653 -99.200 -91.000 PHE 33 1.000 -1.839 -11.620 1.542 -99.200 -91.000 TRP 42 1.040 11.544 -5.663 -0.949 -99.200 -91.000 TRP6 42 1.020 12.002 -4.708 -3.056 -99.200 -91.000 TYR 47 0.840 -3.398 -7.714 -6.000 -99.200 -91.000 PHE 50 1.000 3.064 -2.974 4.953 -99.200 -91.000 HIS 59 0.900 2.892 -9.517 -5.672 -99.200 -91.000 HIS 65 0.900 1.829 -5.966 -16.603 -99.200 -91.000 PHE 68 1.000 5.294 0.678 -9.634 -99.200 -91.000 TRP 78 1.040 6.278 5.000 -1.738 -99.200 -91.000 TRP6 78 1.020 4.552 3.414 -1.468 -99.200 -91.000 TRP 80 1.040 0.450 13.855 -1.532 -99.200 -91.000 TRP6 80 1.020 0.434 13.814 0.826 -99.200 -91.000 PHE 81 1.000 -5.574 6.963 -6.206 -99.200 -91.000 PHE 97 1.000 -12.030 -8.303 -2.179 -99.200 -91.000 PHE 98 1.000 -6.750 -12.183 -3.167 -99.200 -91.000 HIS 99 0.900 -11.969 -18.817 2.736 -99.200 -91.000 HIS 101 0.900 -15.060 -13.857 -6.472 -99.200 -91.000 TYR 112 0.840 -0.716 -11.678 -5.449 -99.200 -91.000 TYR 120 0.840 -7.128 -6.002 -1.702 -99.200 -91.000 HIS 135 0.900 -9.351 18.161 5.363 -99.200 -91.000 TRP 140 1.040 -6.618 11.024 7.559 -99.200 -91.000 TRP6 140 1.020 -4.681 9.840 6.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2crwA1 GLY 1 HA2 -0.02 -0.00 0.09 -0.51 4.01 3.56 2crwA1 GLY 1 HA3 -0.02 -0.03 0.18 -0.51 4.01 3.64 2crwA1 SER 2 H -0.03 0.24 0.04 -0.55 8.46 8.16 2crwA1 SER 2 HA -0.02 0.10 0.90 -0.75 4.49 4.72 2crwA1 SER 2 HB2 -0.03 0.04 -0.00 -0.04 3.95 3.92 2crwA1 SER 2 HB3 -0.04 0.04 0.11 -0.04 3.93 4.00 2crwA1 SER 3 H -0.02 0.16 0.10 -0.55 8.46 8.16 2crwA1 SER 3 HA -0.02 0.06 0.33 -0.75 4.49 4.11 2crwA1 SER 3 HB2 -0.02 0.01 0.10 -0.04 3.95 4.00 2crwA1 SER 3 HB3 -0.02 -0.10 0.10 -0.04 3.93 3.87 2crwA1 GLY 4 H -0.03 -0.05 -0.19 -0.55 8.43 7.61 2crwA1 GLY 4 HA2 -0.04 -0.09 0.32 -0.51 4.01 3.69 2crwA1 GLY 4 HA3 -0.04 0.26 0.73 -0.51 4.01 4.46 2crwA1 SER 5 H -0.02 0.06 0.11 -0.55 8.46 8.06 2crwA1 SER 5 HA -0.01 0.15 0.54 -0.75 4.49 4.41 2crwA1 SER 5 HB2 -0.01 0.00 0.07 -0.04 3.95 3.97 2crwA1 SER 5 HB3 -0.01 0.00 0.01 -0.04 3.93 3.89 2crwA1 SER 6 H 0.00 0.17 0.05 -0.55 8.46 8.13 2crwA1 SER 6 HA 0.02 0.17 0.88 -0.75 4.49 4.80 2crwA1 SER 6 HB2 0.01 -0.01 0.14 -0.04 3.95 4.04 2crwA1 SER 6 HB3 0.02 0.00 0.11 -0.04 3.93 4.03 2crwA1 GLY 7 H 0.01 0.20 -0.08 -0.55 8.43 8.02 2crwA1 GLY 7 HA2 0.02 0.24 0.89 -0.51 4.01 4.65 2crwA1 GLY 7 HA3 0.01 0.01 0.34 -0.51 4.01 3.85 2crwA1 MET 8 H 0.04 0.25 -0.08 -0.55 8.47 8.14 2crwA1 MET 8 HA 0.04 0.13 0.61 -0.75 4.52 4.54 2crwA1 MET 8 HB2 0.02 0.01 0.10 -0.04 2.15 2.24 2crwA1 MET 8 HB3 -0.00 0.08 -0.19 -0.04 2.03 1.88 2crwA1 MET 8 HG2 0.07 -0.11 -0.06 -0.04 2.63 2.49 2crwA1 MET 8 HG3 0.16 0.07 -0.29 -0.04 2.56 2.46 2crwA1 MET 8 HE3 0.09 0.01 -0.08 -0.04 2.10 2.08 2crwA1 GLY 9 H 0.11 0.12 0.15 -0.55 8.43 8.26 2crwA1 GLY 9 HA2 0.12 0.11 0.75 -0.51 4.01 4.48 2crwA1 GLY 9 HA3 0.14 0.04 0.33 -0.51 4.01 4.00 2crwA1 ASP 10 H 0.12 0.09 0.16 -0.55 8.40 8.22 2crwA1 ASP 10 HA 0.17 0.05 0.45 -0.75 4.63 4.55 2crwA1 ASP 10 HB2 -0.03 0.20 0.05 -0.04 2.71 2.89 2crwA1 ASP 10 HB3 0.05 -0.02 0.11 -0.04 2.70 2.80 2crwA1 PRO 11 HA -0.24 -0.00 0.48 -0.51 4.44 4.16 2crwA1 PRO 11 HB2 -0.71 0.05 -0.03 -0.04 2.28 1.55 2crwA1 PRO 11 HB3 -2.57 0.04 0.09 -0.04 2.02 -0.46 2crwA1 PRO 11 HG2 -0.40 0.14 0.07 -0.04 2.03 1.80 2crwA1 PRO 11 HG3 -1.04 -0.08 -0.08 -0.04 2.03 0.79 2crwA1 PRO 11 HD2 -0.28 0.24 0.31 -0.04 3.68 3.90 2crwA1 PRO 11 HD3 -1.25 0.02 0.26 -0.04 3.65 2.64 2crwA1 SER 12 H -0.05 0.06 0.19 -0.55 8.46 8.11 2crwA1 SER 12 HA -0.03 0.20 0.51 -0.75 4.49 4.41 2crwA1 SER 12 HB2 0.01 -0.03 0.13 -0.04 3.95 4.02 2crwA1 SER 12 HB3 -0.00 -0.12 0.14 -0.04 3.93 3.90 2crwA1 LYS 13 H -0.02 0.15 0.15 -0.55 8.42 8.15 2crwA1 LYS 13 HA -0.04 0.18 0.39 -0.75 4.32 4.10 2crwA1 LYS 13 HB2 -0.01 0.06 0.16 -0.04 1.87 2.03 2crwA1 LYS 13 HB3 -0.02 -0.12 0.18 -0.04 1.79 1.80 2crwA1 LYS 13 HG2 -0.02 -0.02 -0.17 -0.04 1.46 1.21 2crwA1 LYS 13 HG3 -0.03 0.09 0.01 -0.04 1.46 1.49 2crwA1 LYS 13 HD2 -0.02 0.06 0.01 -0.04 1.69 1.71 2crwA1 LYS 13 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.61 2crwA1 LYS 13 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 2crwA1 LYS 13 HE3 -0.03 0.08 0.00 -0.04 2.99 3.00 2crwA1 GLN 14 H -0.02 0.10 -0.04 -0.55 8.47 7.96 2crwA1 GLN 14 HA -0.02 0.09 0.33 -0.75 4.36 4.01 2crwA1 GLN 14 HB2 -0.01 -0.07 0.10 -0.04 2.15 2.13 2crwA1 GLN 14 HB3 -0.01 0.09 -0.03 -0.04 2.02 2.03 2crwA1 GLN 14 HG2 -0.01 0.03 0.05 -0.04 2.40 2.42 2crwA1 GLN 14 HG3 -0.01 -0.01 0.06 -0.04 2.39 2.39 2crwA1 GLN 14 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2crwA1 GLN 14 HE22 -0.01 0.04 -0.01 -0.04 7.69 7.67 2crwA1 ASP 15 H -0.02 0.04 -0.22 -0.55 8.40 7.65 2crwA1 ASP 15 HA -0.01 0.04 0.36 -0.75 4.63 4.26 2crwA1 ASP 15 HB2 -0.17 0.11 0.06 -0.04 2.71 2.67 2crwA1 ASP 15 HB3 0.02 0.06 0.06 -0.04 2.70 2.80 2crwA1 ILE 16 H -0.13 0.55 -0.24 -0.55 8.25 7.88 2crwA1 ILE 16 HA -0.25 -0.03 0.38 -0.75 4.18 3.53 2crwA1 ILE 16 HB -0.09 0.14 0.17 -0.04 1.89 2.07 2crwA1 ILE 16 HG12 -0.21 -0.13 -0.03 -0.04 1.49 1.08 2crwA1 ILE 16 HG13 -0.21 0.11 -0.08 -0.04 1.21 0.99 2crwA1 ILE 16 HG23 -0.25 -0.02 -0.02 -0.04 0.93 0.60 2crwA1 ILE 16 HD13 -0.03 -0.02 -0.02 -0.04 0.88 0.77 2crwA1 LEU 17 H -0.04 0.69 -0.08 -0.55 8.37 8.39 2crwA1 LEU 17 HA 0.09 0.02 0.46 -0.75 4.35 4.16 2crwA1 LEU 17 HB2 -0.01 0.13 0.15 -0.04 1.64 1.87 2crwA1 LEU 17 HB3 0.00 -0.07 0.04 -0.04 1.64 1.57 2crwA1 LEU 17 HG -0.02 0.17 -0.10 -0.04 1.64 1.65 2crwA1 LEU 17 HD13 -0.02 -0.04 -0.08 -0.04 0.93 0.75 2crwA1 LEU 17 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.80 2crwA1 THR 18 H -0.03 0.55 -0.20 -0.55 8.28 8.05 2crwA1 THR 18 HA -0.01 0.03 0.48 -0.75 4.39 4.12 2crwA1 THR 18 HB -0.03 0.21 0.19 -0.04 4.32 4.65 2crwA1 THR 18 HG23 -0.09 -0.01 -0.09 -0.04 1.22 0.98 2crwA1 ILE 19 H -0.08 0.45 -0.15 -0.55 8.25 7.92 2crwA1 ILE 19 HA 0.06 0.08 0.51 -0.75 4.18 4.07 2crwA1 ILE 19 HB -0.35 0.13 0.11 -0.04 1.89 1.74 2crwA1 ILE 19 HG12 0.31 -0.01 -0.02 -0.04 1.49 1.73 2crwA1 ILE 19 HG13 0.07 0.03 0.01 -0.04 1.21 1.28 2crwA1 ILE 19 HG23 -0.25 -0.02 -0.09 -0.04 0.93 0.54 2crwA1 ILE 19 HD13 0.06 -0.02 -0.08 -0.04 0.88 0.81 2crwA1 PHE 20 H -0.02 0.30 -0.33 -0.55 8.34 7.74 2crwA1 PHE 20 HA 0.05 0.12 0.68 -0.75 4.62 4.71 2crwA1 PHE 20 HB2 -0.10 0.10 0.14 -0.04 3.15 3.25 2crwA1 PHE 20 HB3 -0.03 -0.05 -0.02 -0.04 3.06 2.91 2crwA1 PHE 20 HD2 -0.06 0.02 -0.05 -0.04 7.28 7.15 2crwA1 PHE 20 HE2 -0.72 0.00 -0.06 -0.04 7.38 6.56 2crwA1 PHE 20 HZ -1.74 -0.01 -0.10 -0.04 7.32 5.43 2crwA1 LYS 21 H 0.09 0.47 -0.12 -0.55 8.42 8.30 2crwA1 LYS 21 HA 0.04 0.02 0.41 -0.75 4.32 4.04 2crwA1 LYS 21 HB2 0.01 -0.06 0.09 -0.04 1.87 1.87 2crwA1 LYS 21 HB3 0.02 0.26 0.19 -0.04 1.79 2.23 2crwA1 LYS 21 HG2 0.01 0.14 0.21 -0.04 1.46 1.78 2crwA1 LYS 21 HG3 0.02 0.03 -0.38 -0.04 1.46 1.09 2crwA1 LYS 21 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.60 2crwA1 LYS 21 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.55 2crwA1 LYS 21 HE2 -0.01 0.04 -0.06 -0.04 2.99 2.92 2crwA1 LYS 21 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2crwA1 ARG 22 H 0.07 0.22 -0.50 -0.55 8.46 7.70 2crwA1 ARG 22 HA 0.05 0.10 0.54 -0.75 4.34 4.28 2crwA1 ARG 22 HB2 0.07 0.13 0.09 -0.04 1.90 2.15 2crwA1 ARG 22 HB3 0.12 0.06 -0.01 -0.04 1.80 1.93 2crwA1 ARG 22 HG2 0.14 0.01 -0.02 -0.04 1.67 1.76 2crwA1 ARG 22 HG3 0.08 -0.03 0.03 -0.04 1.67 1.72 2crwA1 ARG 22 HD2 0.03 0.03 -0.00 -0.04 3.22 3.23 2crwA1 ARG 22 HD3 0.06 -0.01 -0.01 -0.04 3.22 3.22 2crwA1 LEU 23 H 0.13 0.20 -0.24 -0.55 8.37 7.91 2crwA1 LEU 23 HA 0.15 0.07 0.47 -0.75 4.35 4.29 2crwA1 LEU 23 HB2 0.31 0.05 0.16 -0.04 1.64 2.12 2crwA1 LEU 23 HB3 0.47 -0.03 -0.06 -0.04 1.64 1.98 2crwA1 LEU 23 HG 0.16 0.02 -0.01 -0.04 1.64 1.77 2crwA1 LEU 23 HD13 0.09 0.04 -0.01 -0.04 0.93 1.02 2crwA1 LEU 23 HD23 0.07 0.03 -0.29 -0.04 0.89 0.66 2crwA1 ARG 24 H 0.12 0.66 -0.09 -0.55 8.46 8.61 2crwA1 ARG 24 HA -0.22 -0.00 0.21 -0.75 4.34 3.57 2crwA1 ARG 24 HB2 0.00 0.08 0.09 -0.04 1.90 2.04 2crwA1 ARG 24 HB3 -0.09 -0.06 -0.09 -0.04 1.80 1.53 2crwA1 ARG 24 HG2 -0.30 -0.05 -0.06 -0.04 1.67 1.21 2crwA1 ARG 24 HG3 0.01 0.04 0.02 -0.04 1.67 1.69 2crwA1 ARG 24 HD2 -0.10 -0.06 -0.11 -0.04 3.22 2.91 2crwA1 ARG 24 HD3 0.00 0.02 -0.22 -0.04 3.22 2.98 2crwA1 SER 25 H 0.02 0.25 -0.48 -0.55 8.46 7.71 2crwA1 SER 25 HA -0.00 -0.05 0.28 -0.75 4.49 3.96 2crwA1 SER 25 HB2 0.02 0.20 0.16 -0.04 3.95 4.29 2crwA1 SER 25 HB3 0.03 0.09 0.03 -0.04 3.93 4.04 2crwA1 VAL 26 H 0.04 0.26 -0.48 -0.55 8.24 7.51 2crwA1 VAL 26 HA 0.04 0.04 0.43 -0.75 4.13 3.88 2crwA1 VAL 26 HB 0.08 -0.09 0.13 -0.04 2.12 2.20 2crwA1 VAL 26 HG13 0.07 -0.11 0.09 -0.04 0.97 0.99 2crwA1 VAL 26 HG23 0.08 0.08 0.13 -0.04 0.95 1.19 2crwA1 PRO 27 HA -0.00 0.17 0.50 -0.51 4.44 4.60 2crwA1 PRO 27 HB2 0.02 0.02 0.02 -0.04 2.28 2.30 2crwA1 PRO 27 HB3 0.01 0.07 0.16 -0.04 2.02 2.22 2crwA1 PRO 27 HG2 0.03 -0.03 0.12 -0.04 2.03 2.12 2crwA1 PRO 27 HG3 0.02 0.07 0.12 -0.04 2.03 2.20 2crwA1 PRO 27 HD2 0.04 0.04 0.29 -0.04 3.68 4.00 2crwA1 PRO 27 HD3 0.02 0.24 0.26 -0.04 3.65 4.14 2crwA1 THR 28 H 0.05 0.14 -0.09 -0.55 8.28 7.84 2crwA1 THR 28 HA 0.06 0.21 0.59 -0.75 4.39 4.50 2crwA1 THR 28 HB 0.10 -0.01 0.17 -0.04 4.32 4.55 2crwA1 THR 28 HG23 0.06 0.01 0.04 -0.04 1.22 1.28 2crwA1 ASN 29 H 0.05 0.18 -0.51 -0.55 8.53 7.71 2crwA1 ASN 29 HA 0.25 0.06 0.89 -0.75 4.76 5.20 2crwA1 ASN 29 HB2 0.04 0.44 0.11 -0.04 2.88 3.43 2crwA1 ASN 29 HB3 0.30 -0.06 -0.01 -0.04 2.79 2.98 2crwA1 ASN 29 HD21 0.19 0.28 0.19 -0.04 7.03 7.64 2crwA1 ASN 29 HD22 0.15 -0.04 0.09 -0.04 7.74 7.90 2crwA1 LYS 30 H -0.05 0.37 -0.03 -0.55 8.42 8.15 2crwA1 LYS 30 HA -0.32 0.05 0.51 -0.75 4.32 3.81 2crwA1 LYS 30 HB2 -0.10 -0.23 0.23 -0.04 1.87 1.72 2crwA1 LYS 30 HB3 -0.11 0.43 0.16 -0.04 1.79 2.24 2crwA1 LYS 30 HG2 -0.03 0.04 0.25 -0.04 1.46 1.67 2crwA1 LYS 30 HG3 -0.04 -0.08 -0.09 -0.04 1.46 1.22 2crwA1 LYS 30 HD2 -0.02 -0.10 0.03 -0.04 1.69 1.57 2crwA1 LYS 30 HD3 -0.03 -0.14 0.03 -0.04 1.68 1.49 2crwA1 LYS 30 HE2 -0.04 -0.12 -0.09 -0.04 2.99 2.70 2crwA1 LYS 30 HE3 -0.02 0.35 -0.48 -0.04 2.99 2.79 2crwA1 VAL 31 H -0.01 0.09 -1.21 -0.55 8.24 6.56 2crwA1 VAL 31 HA 0.00 0.29 0.46 -0.75 4.13 4.13 2crwA1 VAL 31 HB 0.01 -0.00 -0.17 -0.04 2.12 1.92 2crwA1 VAL 31 HG13 -0.01 0.08 -0.21 -0.04 0.97 0.79 2crwA1 VAL 31 HG23 0.03 0.05 -0.09 -0.04 0.95 0.90 2crwA1 CYS 32 H 0.06 0.72 -0.15 -0.55 8.50 8.58 2crwA1 CYS 32 HA 0.20 0.26 0.15 -0.75 4.58 4.42 2crwA1 CYS 32 HB2 0.10 0.12 -0.02 -0.04 2.97 3.13 2crwA1 CYS 32 HB3 0.06 -0.45 0.26 -0.04 2.97 2.80 2crwA1 PHE 33 H 0.33 0.38 0.36 -0.55 8.34 8.85 2crwA1 PHE 33 HA 0.05 0.15 0.37 -0.75 4.62 4.44 2crwA1 PHE 33 HB2 0.09 -0.02 0.25 -0.04 3.15 3.43 2crwA1 PHE 33 HB3 0.08 -0.04 0.21 -0.04 3.06 3.27 2crwA1 PHE 33 HD2 0.03 -0.07 -0.23 -0.04 7.28 6.97 2crwA1 PHE 33 HE2 -0.11 -0.05 -0.08 -0.04 7.38 7.10 2crwA1 PHE 33 HZ -0.43 0.01 -0.09 -0.04 7.32 6.77 2crwA1 ASP 34 H 0.21 -0.12 -0.73 -0.55 8.40 7.22 2crwA1 ASP 34 HA -0.03 0.17 0.50 -0.75 4.63 4.51 2crwA1 ASP 34 HB2 0.18 -0.03 0.07 -0.04 2.71 2.88 2crwA1 ASP 34 HB3 0.06 -0.23 0.15 -0.04 2.70 2.64 2crwA1 CYS 35 H 0.02 -0.18 0.09 -0.55 8.50 7.89 2crwA1 CYS 35 HA -0.05 0.25 0.79 -0.75 4.58 4.82 2crwA1 CYS 35 HB2 -0.01 0.08 0.02 -0.04 2.97 3.01 2crwA1 CYS 35 HB3 -0.01 -0.01 0.05 -0.04 2.97 2.97 2crwA1 GLY 36 H 0.02 -0.21 0.16 -0.55 8.43 7.85 2crwA1 GLY 36 HA2 0.01 0.18 -0.13 -0.51 4.01 3.56 2crwA1 GLY 36 HA3 -0.01 0.24 0.79 -0.51 4.01 4.51 2crwA1 ALA 37 H 0.02 -0.17 0.09 -0.55 8.40 7.79 2crwA1 ALA 37 HA 0.01 0.07 0.37 -0.75 4.34 4.04 2crwA1 ALA 37 HB3 0.03 -0.00 0.07 -0.04 1.41 1.46 2crwA1 LYS 38 H 0.00 0.04 0.23 -0.55 8.42 8.14 2crwA1 LYS 38 HA -0.02 0.43 0.69 -0.75 4.32 4.67 2crwA1 LYS 38 HB2 -0.01 -0.10 0.16 -0.04 1.87 1.88 2crwA1 LYS 38 HB3 -0.02 0.02 0.07 -0.04 1.79 1.81 2crwA1 LYS 38 HG2 -0.02 0.07 0.08 -0.04 1.46 1.55 2crwA1 LYS 38 HG3 -0.01 0.06 0.11 -0.04 1.46 1.58 2crwA1 LYS 38 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 2crwA1 LYS 38 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 2crwA1 LYS 38 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 2crwA1 LYS 38 HE3 -0.01 0.05 0.04 -0.04 2.99 3.03 2crwA1 ASN 39 H -0.06 0.53 0.30 -0.55 8.53 8.76 2crwA1 ASN 39 HA -0.09 0.05 0.31 -0.75 4.76 4.28 2crwA1 ASN 39 HB2 -0.02 0.16 -0.04 -0.04 2.88 2.94 2crwA1 ASN 39 HB3 -0.04 -0.09 0.21 -0.04 2.79 2.83 2crwA1 ASN 39 HD21 -0.05 -0.04 0.02 -0.04 7.03 6.92 2crwA1 ASN 39 HD22 -0.04 0.02 -0.00 -0.04 7.74 7.67 2crwA1 PRO 40 HA 0.11 -0.12 0.30 -0.51 4.44 4.22 2crwA1 PRO 40 HB2 0.23 0.12 -0.08 -0.04 2.28 2.51 2crwA1 PRO 40 HB3 0.11 -0.19 -0.19 -0.04 2.02 1.72 2crwA1 PRO 40 HG2 -0.18 0.13 -0.07 -0.04 2.03 1.87 2crwA1 PRO 40 HG3 0.02 -0.09 -0.50 -0.04 2.03 1.42 2crwA1 PRO 40 HD2 -0.17 0.05 -0.00 -0.04 3.68 3.52 2crwA1 PRO 40 HD3 -0.04 0.33 -0.19 -0.04 3.65 3.71 2crwA1 SER 41 H 0.05 0.37 0.35 -0.55 8.46 8.68 2crwA1 SER 41 HA -0.08 0.06 0.30 -0.75 4.49 4.01 2crwA1 SER 41 HB2 -0.05 -0.06 0.26 -0.04 3.95 4.05 2crwA1 SER 41 HB3 -0.29 -0.16 0.07 -0.04 3.93 3.51 2crwA1 TRP 42 H 0.23 -0.09 -0.04 -0.55 7.97 7.52 2crwA1 TRP 42 HA 0.07 -0.06 0.24 -0.75 4.62 4.11 2crwA1 TRP 42 HB2 0.03 0.03 -0.45 -0.04 3.23 2.80 2crwA1 TRP 42 HB3 0.02 0.01 -0.24 -0.04 3.23 2.97 2crwA1 TRP 42 HD1 0.01 -0.19 0.07 -0.04 7.22 7.08 2crwA1 TRP 42 HE1 0.00 0.04 0.05 -0.04 10.20 10.25 2crwA1 TRP 42 HE3 0.01 0.01 -0.20 -0.04 7.59 7.37 2crwA1 TRP 42 HZ2 -0.00 0.04 -0.02 -0.04 7.44 7.42 2crwA1 TRP 42 HZ3 -0.03 0.07 -0.13 -0.04 7.13 7.01 2crwA1 TRP 42 HH2 -0.01 0.06 -0.05 -0.04 7.19 7.15 2crwA1 ALA 43 H 0.31 0.16 0.11 -0.55 8.40 8.44 2crwA1 ALA 43 HA 0.11 0.05 0.94 -0.75 4.34 4.68 2crwA1 ALA 43 HB3 0.11 0.08 -0.02 -0.04 1.41 1.53 2crwA1 SER 44 H 0.00 0.76 0.19 -0.55 8.46 8.86 2crwA1 SER 44 HA 0.11 0.28 1.01 -0.75 4.49 5.13 2crwA1 SER 44 HB2 -0.17 -0.02 -0.13 -0.04 3.95 3.59 2crwA1 SER 44 HB3 -0.08 0.01 0.03 -0.04 3.93 3.85 2crwA1 ILE 45 H 0.13 0.31 0.12 -0.55 8.25 8.26 2crwA1 ILE 45 HA 0.13 0.12 0.28 -0.75 4.18 3.96 2crwA1 ILE 45 HB -0.03 -0.03 0.04 -0.04 1.89 1.83 2crwA1 ILE 45 HG12 0.04 0.03 -0.13 -0.04 1.49 1.39 2crwA1 ILE 45 HG13 0.04 0.01 -0.04 -0.04 1.21 1.17 2crwA1 ILE 45 HG23 -0.01 0.03 -0.11 -0.04 0.93 0.80 2crwA1 ILE 45 HD13 -0.67 -0.02 -0.09 -0.04 0.88 0.06 2crwA1 THR 46 H 0.10 0.11 -0.08 -0.55 8.28 7.86 2crwA1 THR 46 HA -0.02 0.10 0.34 -0.75 4.39 4.05 2crwA1 THR 46 HB 0.19 -0.03 0.06 -0.04 4.32 4.49 2crwA1 THR 46 HG23 -0.07 0.12 0.03 -0.04 1.22 1.26 2crwA1 TYR 47 H 0.26 -0.00 -0.31 -0.55 8.29 7.69 2crwA1 TYR 47 HA 0.27 0.23 0.71 -0.75 4.56 5.01 2crwA1 TYR 47 HB2 0.02 -0.11 -0.02 -0.04 3.06 2.91 2crwA1 TYR 47 HB3 -0.25 0.02 0.09 -0.04 2.98 2.80 2crwA1 TYR 47 HD2 -0.03 -0.06 -0.01 -0.04 7.15 7.01 2crwA1 TYR 47 HE2 0.18 0.08 0.01 -0.04 6.85 7.07 2crwA1 GLY 48 H 0.11 0.22 -0.68 -0.55 8.43 7.55 2crwA1 GLY 48 HA2 0.05 -0.08 0.20 -0.51 4.01 3.67 2crwA1 GLY 48 HA3 0.08 0.16 0.28 -0.51 4.01 4.02 2crwA1 VAL 49 H -0.00 0.29 -0.18 -0.55 8.24 7.80 2crwA1 VAL 49 HA -0.04 0.19 0.83 -0.75 4.13 4.37 2crwA1 VAL 49 HB -0.11 -0.10 0.02 -0.04 2.12 1.89 2crwA1 VAL 49 HG13 -0.37 0.07 -0.10 -0.04 0.97 0.53 2crwA1 VAL 49 HG23 -0.11 -0.05 -0.20 -0.04 0.95 0.55 2crwA1 PHE 50 H 0.23 0.15 0.19 -0.55 8.34 8.36 2crwA1 PHE 50 HA 0.12 0.21 1.00 -0.75 4.62 5.20 2crwA1 PHE 50 HB2 0.11 -0.04 0.14 -0.04 3.15 3.33 2crwA1 PHE 50 HB3 0.09 0.07 -0.01 -0.04 3.06 3.17 2crwA1 PHE 50 HD2 0.08 0.11 0.06 -0.04 7.28 7.50 2crwA1 PHE 50 HE2 0.03 -0.03 -0.10 -0.04 7.38 7.24 2crwA1 PHE 50 HZ 0.28 -0.05 -0.10 -0.04 7.32 7.41 2crwA1 LEU 51 H 0.26 0.83 0.17 -0.55 8.37 9.08 2crwA1 LEU 51 HA 0.14 0.02 0.89 -0.75 4.35 4.65 2crwA1 LEU 51 HB2 0.06 0.01 -0.25 -0.04 1.64 1.42 2crwA1 LEU 51 HB3 -0.02 -0.22 0.02 -0.04 1.64 1.38 2crwA1 LEU 51 HG -0.05 0.02 -0.59 -0.04 1.64 0.98 2crwA1 LEU 51 HD13 -0.57 0.01 -0.23 -0.04 0.93 0.09 2crwA1 LEU 51 HD23 0.02 0.04 -0.17 -0.04 0.89 0.74 2crwA1 CYS 52 H 0.05 0.04 0.20 -0.55 8.50 8.24 2crwA1 CYS 52 HA 0.25 0.28 0.96 -0.75 4.58 5.31 2crwA1 CYS 52 HB2 0.08 0.10 0.12 -0.04 2.97 3.23 2crwA1 CYS 52 HB3 0.08 0.13 0.02 -0.04 2.97 3.17 2crwA1 ILE 53 H 0.33 0.25 0.15 -0.55 8.25 8.43 2crwA1 ILE 53 HA -1.15 0.06 0.26 -0.75 4.18 2.60 2crwA1 ILE 53 HB 0.50 0.02 0.14 -0.04 1.89 2.52 2crwA1 ILE 53 HG12 0.10 0.05 -0.03 -0.04 1.49 1.58 2crwA1 ILE 53 HG13 -0.10 0.04 -0.17 -0.04 1.21 0.95 2crwA1 ILE 53 HG23 0.08 -0.05 -0.00 -0.04 0.93 0.91 2crwA1 ILE 53 HD13 0.09 0.00 0.03 -0.04 0.88 0.96 2crwA1 ASP 54 H -0.06 -0.08 -0.74 -0.55 8.40 6.98 2crwA1 ASP 54 HA -0.10 0.15 0.45 -0.75 4.63 4.38 2crwA1 ASP 54 HB2 -0.02 0.02 0.07 -0.04 2.71 2.73 2crwA1 ASP 54 HB3 -0.03 -0.16 0.14 -0.04 2.70 2.60 2crwA1 CYS 55 H -0.06 -0.01 0.11 -0.55 8.50 8.00 2crwA1 CYS 55 HA -0.04 0.12 0.46 -0.75 4.58 4.36 2crwA1 CYS 55 HB2 -0.01 -0.22 0.22 -0.04 2.97 2.92 2crwA1 CYS 55 HB3 0.04 0.09 0.03 -0.04 2.97 3.09 2crwA1 SER 56 H -0.17 0.31 -0.07 -0.55 8.46 7.99 2crwA1 SER 56 HA -0.21 0.01 0.13 -0.75 4.49 3.67 2crwA1 SER 56 HB2 -0.56 0.02 -0.21 -0.04 3.95 3.15 2crwA1 SER 56 HB3 -0.22 -0.10 -0.37 -0.04 3.93 3.20 2crwA1 GLY 57 H -0.34 0.25 -1.03 -0.55 8.43 6.76 2crwA1 GLY 57 HA2 -0.31 -0.01 0.34 -0.51 4.01 3.52 2crwA1 GLY 57 HA3 -0.22 0.14 0.28 -0.51 4.01 3.70 2crwA1 SER 58 H -0.10 0.50 0.07 -0.55 8.46 8.38 2crwA1 SER 58 HA -0.08 0.03 0.36 -0.75 4.49 4.05 2crwA1 SER 58 HB2 -0.02 0.10 0.16 -0.04 3.95 4.15 2crwA1 SER 58 HB3 -0.08 -0.05 -0.06 -0.04 3.93 3.71 2crwA1 HIS 59 H 0.04 0.23 -0.33 -0.55 8.41 7.81 2crwA1 HIS 59 HA -0.22 0.02 0.27 -0.75 4.63 3.95 2crwA1 HIS 59 HB2 -0.18 0.08 -0.01 -0.04 3.26 3.11 2crwA1 HIS 59 HB3 -0.17 0.11 -0.19 -0.04 3.20 2.91 2crwA1 HIS 59 HD2 -0.21 -0.05 -0.17 -0.04 6.97 6.49 2crwA1 HIS 59 HE1 -1.17 0.06 -0.11 -0.04 7.75 6.49 2crwA1 ARG 60 H -0.09 0.45 -0.21 -0.55 8.46 8.06 2crwA1 ARG 60 HA -0.12 -0.02 0.30 -0.75 4.34 3.74 2crwA1 ARG 60 HB2 -0.15 0.23 0.15 -0.04 1.90 2.09 2crwA1 ARG 60 HB3 -0.11 -0.05 0.01 -0.04 1.80 1.60 2crwA1 ARG 60 HG2 -0.12 -0.07 0.02 -0.04 1.67 1.46 2crwA1 ARG 60 HG3 -0.23 0.21 -0.02 -0.04 1.67 1.59 2crwA1 ARG 60 HD2 -0.28 -0.09 -0.09 -0.04 3.22 2.72 2crwA1 ARG 60 HD3 -0.16 0.03 -0.02 -0.04 3.22 3.02 2crwA1 SER 61 H -0.10 0.40 -0.40 -0.55 8.46 7.82 2crwA1 SER 61 HA -0.07 -0.01 0.38 -0.75 4.49 4.04 2crwA1 SER 61 HB2 -0.07 -0.04 0.09 -0.04 3.95 3.88 2crwA1 SER 61 HB3 -0.08 0.17 0.16 -0.04 3.93 4.14 2crwA1 LEU 62 H -0.12 0.36 -0.11 -0.55 8.37 7.96 2crwA1 LEU 62 HA -0.07 -0.04 0.35 -0.75 4.35 3.84 2crwA1 LEU 62 HB2 -0.19 0.14 0.09 -0.04 1.64 1.64 2crwA1 LEU 62 HB3 -0.13 -0.05 -0.00 -0.04 1.64 1.42 2crwA1 LEU 62 HG -0.19 0.14 0.03 -0.04 1.64 1.58 2crwA1 LEU 62 HD13 -0.47 -0.02 -0.13 -0.04 0.93 0.26 2crwA1 LEU 62 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 2crwA1 GLY 63 H -0.18 0.35 -0.40 -0.55 8.43 7.65 2crwA1 GLY 63 HA2 -0.15 0.07 0.34 -0.51 4.01 3.75 2crwA1 GLY 63 HA3 -0.59 0.17 0.88 -0.51 4.01 3.96 2crwA1 VAL 64 H -0.12 0.23 0.12 -0.55 8.24 7.92 2crwA1 VAL 64 HA -0.18 0.08 0.14 -0.75 4.13 3.42 2crwA1 VAL 64 HB 0.04 0.00 0.03 -0.04 2.12 2.16 2crwA1 VAL 64 HG13 -0.28 0.01 0.11 -0.04 0.97 0.77 2crwA1 VAL 64 HG23 0.13 -0.00 -0.06 -0.04 0.95 0.97 2crwA1 HIS 65 H -0.12 -0.02 -0.74 -0.55 8.41 6.98 2crwA1 HIS 65 HA 0.09 0.07 0.36 -0.75 4.63 4.39 2crwA1 HIS 65 HB2 0.04 0.05 -0.05 -0.04 3.26 3.26 2crwA1 HIS 65 HB3 0.04 -0.03 0.01 -0.04 3.20 3.18 2crwA1 HIS 65 HD2 0.02 -0.07 -0.02 -0.04 6.97 6.86 2crwA1 HIS 65 HE1 0.01 0.08 0.05 -0.04 7.75 7.84 2crwA1 LEU 66 H -0.75 0.27 -0.15 -0.55 8.37 7.19 2crwA1 LEU 66 HA 0.08 0.06 0.42 -0.75 4.35 4.15 2crwA1 LEU 66 HB2 -0.25 0.02 -0.06 -0.04 1.64 1.31 2crwA1 LEU 66 HB3 -0.15 -0.03 -0.11 -0.04 1.64 1.32 2crwA1 LEU 66 HG 0.09 0.01 -0.03 -0.04 1.64 1.67 2crwA1 LEU 66 HD13 0.01 0.01 -0.06 -0.04 0.93 0.84 2crwA1 LEU 66 HD23 0.08 -0.01 -0.21 -0.04 0.89 0.71 2crwA1 SER 67 H -0.09 0.49 -0.30 -0.55 8.46 8.01 2crwA1 SER 67 HA 0.16 0.06 0.54 -0.75 4.49 4.50 2crwA1 SER 67 HB2 -0.02 -0.01 -0.16 -0.04 3.95 3.72 2crwA1 SER 67 HB3 0.36 -0.10 -0.16 -0.04 3.93 3.98 2crwA1 PHE 68 H 0.20 0.13 0.03 -0.55 8.34 8.16 2crwA1 PHE 68 HA -0.01 0.05 0.60 -0.75 4.62 4.50 2crwA1 PHE 68 HB2 -0.03 0.22 0.13 -0.04 3.15 3.43 2crwA1 PHE 68 HB3 -0.06 -0.15 0.07 -0.04 3.06 2.88 2crwA1 PHE 68 HD2 -0.08 0.02 -0.20 -0.04 7.28 6.98 2crwA1 PHE 68 HE2 -0.10 -0.01 -0.03 -0.04 7.38 7.21 2crwA1 PHE 68 HZ -0.07 -0.01 0.01 -0.04 7.32 7.21 2crwA1 ILE 69 H -0.40 0.19 0.20 -0.55 8.25 7.69 2crwA1 ILE 69 HA 0.14 0.24 0.98 -0.75 4.18 4.78 2crwA1 ILE 69 HB 0.13 -0.02 -0.01 -0.04 1.89 1.96 2crwA1 ILE 69 HG12 -0.09 0.07 -0.09 -0.04 1.49 1.33 2crwA1 ILE 69 HG13 -0.07 0.04 -0.09 -0.04 1.21 1.04 2crwA1 ILE 69 HG23 0.31 -0.03 -0.17 -0.04 0.93 0.99 2crwA1 ILE 69 HD13 -0.03 0.05 -0.37 -0.04 0.88 0.49 2crwA1 ARG 70 H 0.26 0.73 0.31 -0.55 8.46 9.21 2crwA1 ARG 70 HA 0.13 0.03 0.77 -0.75 4.34 4.51 2crwA1 ARG 70 HB2 -0.29 0.01 0.00 -0.04 1.90 1.58 2crwA1 ARG 70 HB3 -0.14 0.10 -0.03 -0.04 1.80 1.68 2crwA1 ARG 70 HG2 0.31 0.11 -0.54 -0.04 1.67 1.52 2crwA1 ARG 70 HG3 -0.51 -0.03 -0.14 -0.04 1.67 0.96 2crwA1 ARG 70 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 2crwA1 ARG 70 HD3 -0.16 -0.04 -0.01 -0.04 3.22 2.96 2crwA1 SER 71 H 0.00 0.07 0.12 -0.55 8.46 8.10 2crwA1 SER 71 HA -0.19 0.12 0.37 -0.75 4.49 4.03 2crwA1 SER 71 HB2 -0.55 0.08 0.13 -0.04 3.95 3.56 2crwA1 SER 71 HB3 -0.18 -0.28 0.06 -0.04 3.93 3.48 2crwA1 THR 72 H -0.25 -0.08 0.14 -0.55 8.28 7.54 2crwA1 THR 72 HA -0.42 0.34 0.86 -0.75 4.39 4.42 2crwA1 THR 72 HB -1.05 0.02 -0.01 -0.04 4.32 3.24 2crwA1 THR 72 HG23 -1.26 0.10 -0.11 -0.04 1.22 -0.09 2crwA1 GLU 73 H -0.22 -0.16 0.13 -0.55 8.60 7.80 2crwA1 GLU 73 HA -0.12 0.22 0.57 -0.75 4.29 4.21 2crwA1 GLU 73 HB2 -0.14 -0.10 0.07 -0.04 2.09 1.88 2crwA1 GLU 73 HB3 -0.10 0.07 0.04 -0.04 1.99 1.96 2crwA1 GLU 73 HG2 -0.18 -0.08 0.02 -0.04 2.34 2.06 2crwA1 GLU 73 HG3 -0.13 -0.00 0.05 -0.04 2.34 2.22 2crwA1 LEU 74 H -0.14 -0.17 -0.10 -0.55 8.37 7.41 2crwA1 LEU 74 HA -0.05 0.24 0.69 -0.75 4.35 4.48 2crwA1 LEU 74 HB2 -0.12 -0.18 0.11 -0.04 1.64 1.41 2crwA1 LEU 74 HB3 -0.06 0.07 -0.01 -0.04 1.64 1.60 2crwA1 LEU 74 HG -0.09 0.08 -0.13 -0.04 1.64 1.45 2crwA1 LEU 74 HD13 -0.24 -0.04 0.04 -0.04 0.93 0.64 2crwA1 LEU 74 HD23 -0.07 0.02 -0.01 -0.04 0.89 0.78 2crwA1 ASP 75 H -0.02 -0.11 -0.11 -0.55 8.40 7.62 2crwA1 ASP 75 HA 0.10 -0.03 0.33 -0.75 4.63 4.27 2crwA1 ASP 75 HB2 0.29 0.02 0.00 -0.04 2.71 2.98 2crwA1 ASP 75 HB3 0.45 0.10 -0.13 -0.04 2.70 3.07 2crwA1 SER 76 H 0.13 -0.01 0.22 -0.55 8.46 8.25 2crwA1 SER 76 HA 0.13 0.27 0.83 -0.75 4.49 4.97 2crwA1 SER 76 HB2 0.02 -0.05 0.06 -0.04 3.95 3.94 2crwA1 SER 76 HB3 0.04 0.18 -0.03 -0.04 3.93 4.08 2crwA1 ASN 77 H 0.13 -0.08 0.07 -0.55 8.53 8.10 2crwA1 ASN 77 HA 0.06 0.20 0.49 -0.75 4.76 4.75 2crwA1 ASN 77 HB2 0.04 -0.07 0.15 -0.04 2.88 2.96 2crwA1 ASN 77 HB3 0.02 0.04 0.20 -0.04 2.79 3.01 2crwA1 ASN 77 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 2crwA1 ASN 77 HD22 0.02 0.00 0.01 -0.04 7.74 7.73 2crwA1 TRP 78 H 0.31 0.66 -0.59 -0.55 7.97 7.80 2crwA1 TRP 78 HA -0.03 0.05 0.44 -0.75 4.62 4.33 2crwA1 TRP 78 HB2 -0.08 0.13 -0.04 -0.04 3.23 3.20 2crwA1 TRP 78 HB3 -0.09 -0.06 -0.10 -0.04 3.23 2.94 2crwA1 TRP 78 HD1 0.02 -0.19 -0.65 -0.04 7.22 6.36 2crwA1 TRP 78 HE1 0.05 0.21 -0.11 -0.04 10.20 10.31 2crwA1 TRP 78 HE3 -0.04 -0.12 -0.08 -0.04 7.59 7.31 2crwA1 TRP 78 HZ2 0.14 0.28 -0.17 -0.04 7.44 7.64 2crwA1 TRP 78 HZ3 0.01 0.05 -0.27 -0.04 7.13 6.87 2crwA1 TRP 78 HH2 0.16 -0.02 -0.16 -0.04 7.19 7.13 2crwA1 SER 79 H 0.02 0.11 0.13 -0.55 8.46 8.17 2crwA1 SER 79 HA 0.03 0.22 0.87 -0.75 4.49 4.85 2crwA1 SER 79 HB2 -0.00 -0.03 0.15 -0.04 3.95 4.02 2crwA1 SER 79 HB3 0.11 -0.03 0.01 -0.04 3.93 3.98 2crwA1 TRP 80 H 0.09 0.24 0.14 -0.55 7.97 7.90 2crwA1 TRP 80 HA 0.11 0.06 0.30 -0.75 4.62 4.34 2crwA1 TRP 80 HB2 0.10 -0.09 0.10 -0.04 3.23 3.31 2crwA1 TRP 80 HB3 0.10 0.17 -0.05 -0.04 3.23 3.41 2crwA1 TRP 80 HD1 0.06 -0.05 0.01 -0.04 7.22 7.21 2crwA1 TRP 80 HE1 0.05 0.43 0.07 -0.04 10.20 10.72 2crwA1 TRP 80 HE3 0.11 -0.02 0.02 -0.04 7.59 7.65 2crwA1 TRP 80 HZ2 0.05 -0.06 -0.04 -0.04 7.44 7.35 2crwA1 TRP 80 HZ3 0.13 -0.05 0.04 -0.04 7.13 7.21 2crwA1 TRP 80 HH2 0.05 -0.13 0.05 -0.04 7.19 7.12 2crwA1 PHE 81 H 0.43 0.06 -0.23 -0.55 8.34 8.04 2crwA1 PHE 81 HA 0.10 0.12 0.32 -0.75 4.62 4.41 2crwA1 PHE 81 HB2 0.07 -0.00 0.05 -0.04 3.15 3.22 2crwA1 PHE 81 HB3 0.03 -0.06 -0.01 -0.04 3.06 2.98 2crwA1 PHE 81 HD2 -0.00 -0.04 -0.10 -0.04 7.28 7.10 2crwA1 PHE 81 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.25 2crwA1 PHE 81 HZ -0.03 0.18 0.08 -0.04 7.32 7.51 2crwA1 GLN 82 H 0.20 0.05 -0.29 -0.55 8.47 7.88 2crwA1 GLN 82 HA -0.02 0.07 0.37 -0.75 4.36 4.03 2crwA1 GLN 82 HB2 0.10 -0.02 0.24 -0.04 2.15 2.43 2crwA1 GLN 82 HB3 -0.05 -0.01 -0.01 -0.04 2.02 1.91 2crwA1 GLN 82 HG2 -0.12 0.04 -0.00 -0.04 2.40 2.28 2crwA1 GLN 82 HG3 0.02 -0.03 0.04 -0.04 2.39 2.38 2crwA1 GLN 82 HE21 -0.26 0.04 -0.01 -0.04 6.97 6.70 2crwA1 GLN 82 HE22 -0.45 0.02 -0.01 -0.04 7.69 7.21 2crwA1 LEU 83 H 0.31 0.35 -0.05 -0.55 8.37 8.43 2crwA1 LEU 83 HA 0.06 -0.02 0.26 -0.75 4.35 3.90 2crwA1 LEU 83 HB2 0.07 0.15 0.04 -0.04 1.64 1.86 2crwA1 LEU 83 HB3 -0.11 0.01 -0.07 -0.04 1.64 1.43 2crwA1 LEU 83 HG 0.21 -0.09 -0.08 -0.04 1.64 1.64 2crwA1 LEU 83 HD13 -0.28 -0.00 -0.19 -0.04 0.93 0.41 2crwA1 LEU 83 HD23 -0.66 -0.01 0.00 -0.04 0.89 0.18 2crwA1 ARG 84 H 0.05 0.49 -0.32 -0.55 8.46 8.12 2crwA1 ARG 84 HA -0.09 -0.05 0.39 -0.75 4.34 3.84 2crwA1 ARG 84 HB2 -0.19 0.21 0.19 -0.04 1.90 2.07 2crwA1 ARG 84 HB3 -0.19 -0.09 0.06 -0.04 1.80 1.54 2crwA1 ARG 84 HG2 0.13 0.23 0.02 -0.04 1.67 2.01 2crwA1 ARG 84 HG3 -0.00 0.02 -0.09 -0.04 1.67 1.56 2crwA1 ARG 84 HD2 -0.27 -0.06 -0.05 -0.04 3.22 2.81 2crwA1 ARG 84 HD3 0.09 -0.10 -0.06 -0.04 3.22 3.11 2crwA1 CYS 85 H -0.17 0.51 0.01 -0.55 8.50 8.31 2crwA1 CYS 85 HA -0.18 0.01 0.32 -0.75 4.58 3.97 2crwA1 CYS 85 HB2 -0.02 0.04 0.12 -0.04 2.97 3.07 2crwA1 CYS 85 HB3 -0.07 0.07 0.02 -0.04 2.97 2.94 2crwA1 MET 86 H -0.02 0.44 -0.66 -0.55 8.47 7.68 2crwA1 MET 86 HA -0.01 -0.00 0.47 -0.75 4.52 4.22 2crwA1 MET 86 HB2 -0.14 0.12 0.08 -0.04 2.15 2.17 2crwA1 MET 86 HB3 -0.07 -0.09 -0.04 -0.04 2.03 1.79 2crwA1 MET 86 HG2 0.14 0.15 -0.06 -0.04 2.63 2.82 2crwA1 MET 86 HG3 -0.02 -0.07 -0.09 -0.04 2.56 2.35 2crwA1 MET 86 HE3 -0.22 0.03 -0.28 -0.04 2.10 1.59 2crwA1 GLN 87 H -0.07 0.38 0.14 -0.55 8.47 8.37 2crwA1 GLN 87 HA 0.03 0.01 0.51 -0.75 4.36 4.15 2crwA1 GLN 87 HB2 -0.13 0.01 0.06 -0.04 2.15 2.05 2crwA1 GLN 87 HB3 0.01 -0.06 0.08 -0.04 2.02 2.01 2crwA1 GLN 87 HG2 -0.02 0.02 0.07 -0.04 2.40 2.43 2crwA1 GLN 87 HG3 -0.07 0.10 0.16 -0.04 2.39 2.54 2crwA1 GLN 87 HE21 -0.14 -0.00 0.00 -0.04 6.97 6.79 2crwA1 GLN 87 HE22 0.22 -0.04 -0.02 -0.04 7.69 7.81 2crwA1 VAL 88 H -0.10 0.71 -0.17 -0.55 8.24 8.13 2crwA1 VAL 88 HA -0.08 0.06 0.48 -0.75 4.13 3.84 2crwA1 VAL 88 HB -0.13 -0.08 0.10 -0.04 2.12 1.96 2crwA1 VAL 88 HG13 -0.18 -0.01 -0.30 -0.04 0.97 0.44 2crwA1 VAL 88 HG23 -0.17 0.08 -0.11 -0.04 0.95 0.72 2crwA1 GLY 89 H 0.00 0.17 -1.20 -0.55 8.43 6.86 2crwA1 GLY 89 HA2 -0.01 0.05 0.77 -0.51 4.01 4.32 2crwA1 GLY 89 HA3 0.07 0.11 0.36 -0.51 4.01 4.04 2crwA1 GLY 90 H 0.10 0.43 0.30 -0.55 8.43 8.71 2crwA1 GLY 90 HA2 0.17 0.01 0.49 -0.51 4.01 4.16 2crwA1 GLY 90 HA3 0.15 0.06 0.75 -0.51 4.01 4.46 2crwA1 ASN 91 H 0.23 0.13 0.18 -0.55 8.53 8.53 2crwA1 ASN 91 HA 0.17 0.08 0.57 -0.75 4.76 4.84 2crwA1 ASN 91 HB2 0.24 -0.03 0.24 -0.04 2.88 3.29 2crwA1 ASN 91 HB3 0.40 0.00 0.20 -0.04 2.79 3.35 2crwA1 ASN 91 HD21 0.32 0.09 0.26 -0.04 7.03 7.66 2crwA1 ASN 91 HD22 0.38 -0.10 0.18 -0.04 7.74 8.15 2crwA1 ALA 92 H 0.20 0.14 0.08 -0.55 8.40 8.27 2crwA1 ALA 92 HA 0.21 0.05 0.37 -0.75 4.34 4.21 2crwA1 ALA 92 HB3 0.14 0.03 0.06 -0.04 1.41 1.60 2crwA1 SER 93 H 0.19 0.09 -0.44 -0.55 8.46 7.76 2crwA1 SER 93 HA 0.22 -0.03 0.30 -0.75 4.49 4.22 2crwA1 SER 93 HB2 0.24 0.20 -0.20 -0.04 3.95 4.14 2crwA1 SER 93 HB3 0.29 -0.03 -0.08 -0.04 3.93 4.06 2crwA1 ALA 94 H 0.24 0.51 -0.32 -0.55 8.40 8.29 2crwA1 ALA 94 HA 0.37 0.02 0.59 -0.75 4.34 4.57 2crwA1 ALA 94 HB3 -0.28 0.03 0.10 -0.04 1.41 1.22 2crwA1 SER 95 H 0.44 0.49 0.08 -0.55 8.46 8.92 2crwA1 SER 95 HA 0.32 -0.02 0.35 -0.75 4.49 4.40 2crwA1 SER 95 HB2 0.22 0.00 0.08 -0.04 3.95 4.21 2crwA1 SER 95 HB3 0.20 0.05 0.15 -0.04 3.93 4.29 2crwA1 SER 96 H 0.29 0.52 -0.53 -0.55 8.46 8.19 2crwA1 SER 96 HA 0.23 0.06 0.74 -0.75 4.49 4.76 2crwA1 SER 96 HB2 0.20 0.11 0.06 -0.04 3.95 4.29 2crwA1 SER 96 HB3 0.15 -0.01 -0.05 -0.04 3.93 3.98 2crwA1 PHE 97 H 0.40 0.50 0.12 -0.55 8.34 8.80 2crwA1 PHE 97 HA 0.12 -0.03 0.37 -0.75 4.62 4.32 2crwA1 PHE 97 HB2 0.23 0.19 0.25 -0.04 3.15 3.79 2crwA1 PHE 97 HB3 0.30 -0.05 0.25 -0.04 3.06 3.51 2crwA1 PHE 97 HD2 -0.06 0.00 -0.22 -0.04 7.28 6.96 2crwA1 PHE 97 HE2 -0.05 0.06 -0.01 -0.04 7.38 7.33 2crwA1 PHE 97 HZ -0.00 -0.03 -0.16 -0.04 7.32 7.08 2crwA1 PHE 98 H 0.63 0.65 -0.32 -0.55 8.34 8.75 2crwA1 PHE 98 HA 0.31 -0.01 0.36 -0.75 4.62 4.53 2crwA1 PHE 98 HB2 0.18 0.21 0.04 -0.04 3.15 3.54 2crwA1 PHE 98 HB3 0.12 -0.13 -0.01 -0.04 3.06 3.00 2crwA1 PHE 98 HD2 0.05 0.05 -0.04 -0.04 7.28 7.31 2crwA1 PHE 98 HE2 -0.27 0.09 -0.01 -0.04 7.38 7.15 2crwA1 PHE 98 HZ -0.29 -0.00 -0.00 -0.04 7.32 6.98 2crwA1 HIS 99 H 0.40 0.33 -0.00 -0.55 8.41 8.59 2crwA1 HIS 99 HA 0.12 -0.21 0.43 -0.75 4.63 4.22 2crwA1 HIS 99 HB2 0.11 0.07 0.24 -0.04 3.26 3.64 2crwA1 HIS 99 HB3 0.10 0.08 0.18 -0.04 3.20 3.52 2crwA1 HIS 99 HD2 0.06 -0.13 0.09 -0.04 6.97 6.94 2crwA1 HIS 99 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.70 2crwA1 GLN 100 H 0.12 0.68 -0.24 -0.55 8.47 8.48 2crwA1 GLN 100 HA -0.13 -0.06 0.29 -0.75 4.36 3.70 2crwA1 GLN 100 HB2 -0.13 0.32 0.09 -0.04 2.15 2.38 2crwA1 GLN 100 HB3 -0.16 -0.05 -0.04 -0.04 2.02 1.73 2crwA1 GLN 100 HG2 0.01 0.02 -0.19 -0.04 2.40 2.20 2crwA1 GLN 100 HG3 -0.07 -0.04 -0.05 -0.04 2.39 2.19 2crwA1 GLN 100 HE21 -0.07 0.00 -0.01 -0.04 6.97 6.85 2crwA1 GLN 100 HE22 -0.06 -0.03 -0.00 -0.04 7.69 7.55 2crwA1 HIS 101 H 0.07 0.46 -0.27 -0.55 8.41 8.12 2crwA1 HIS 101 HA -0.07 0.02 0.55 -0.75 4.63 4.37 2crwA1 HIS 101 HB2 -0.11 0.06 0.16 -0.04 3.26 3.34 2crwA1 HIS 101 HB3 0.02 -0.09 0.11 -0.04 3.20 3.21 2crwA1 HIS 101 HD2 0.01 0.07 -0.15 -0.04 6.97 6.85 2crwA1 HIS 101 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.66 2crwA1 GLY 102 H 0.19 0.26 0.10 -0.55 8.43 8.44 2crwA1 GLY 102 HA2 0.17 0.01 0.32 -0.51 4.01 4.00 2crwA1 GLY 102 HA3 0.13 0.20 0.96 -0.51 4.01 4.79 2crwA1 CYS 103 H 0.20 0.15 0.06 -0.55 8.50 8.36 2crwA1 CYS 103 HA 0.08 0.09 0.43 -0.75 4.58 4.42 2crwA1 CYS 103 HB2 0.14 0.02 0.04 -0.04 2.97 3.14 2crwA1 CYS 103 HB3 0.28 0.03 0.06 -0.04 2.97 3.30 2crwA1 SER 104 H 0.11 0.06 -0.05 -0.55 8.46 8.04 2crwA1 SER 104 HA 0.02 0.01 0.26 -0.75 4.49 4.02 2crwA1 SER 104 HB2 0.07 0.01 -0.13 -0.04 3.95 3.86 2crwA1 SER 104 HB3 0.04 0.19 -0.13 -0.04 3.93 3.99 2crwA1 THR 105 H 0.01 0.07 -0.38 -0.55 8.28 7.44 2crwA1 THR 105 HA -0.01 0.13 0.85 -0.75 4.39 4.59 2crwA1 THR 105 HB -0.00 -0.03 -0.10 -0.04 4.32 4.15 2crwA1 THR 105 HG23 -0.01 -0.07 -0.13 -0.04 1.22 0.97 2crwA1 ASN 106 H -0.03 0.07 0.14 -0.55 8.53 8.16 2crwA1 ASN 106 HA -0.09 0.26 0.85 -0.75 4.76 5.02 2crwA1 ASN 106 HB2 -0.04 -0.06 0.08 -0.04 2.88 2.82 2crwA1 ASN 106 HB3 -0.06 0.04 0.02 -0.04 2.79 2.75 2crwA1 ASN 106 HD21 -0.03 -0.03 0.01 -0.04 7.03 6.93 2crwA1 ASN 106 HD22 -0.04 0.06 -0.06 -0.04 7.74 7.66 2crwA1 ASP 107 H -0.03 0.02 0.13 -0.55 8.40 7.97 2crwA1 ASP 107 HA -0.01 0.06 0.37 -0.75 4.63 4.29 2crwA1 ASP 107 HB2 -0.01 0.02 0.09 -0.04 2.71 2.77 2crwA1 ASP 107 HB3 -0.00 -0.10 -0.01 -0.04 2.70 2.55 2crwA1 THR 108 H 0.00 0.14 0.20 -0.55 8.28 8.08 2crwA1 THR 108 HA 0.15 0.23 0.58 -0.75 4.39 4.59 2crwA1 THR 108 HB -0.01 -0.02 0.08 -0.04 4.32 4.33 2crwA1 THR 108 HG23 -0.10 0.01 -0.14 -0.04 1.22 0.96 2crwA1 ASN 109 H -0.00 0.06 -0.00 -0.55 8.53 8.03 2crwA1 ASN 109 HA -0.01 0.20 0.44 -0.75 4.76 4.63 2crwA1 ASN 109 HB2 -0.02 -0.01 0.07 -0.04 2.88 2.87 2crwA1 ASN 109 HB3 -0.00 -0.01 -0.02 -0.04 2.79 2.71 2crwA1 ASN 109 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 2crwA1 ASN 109 HD22 0.01 0.05 0.05 -0.04 7.74 7.81 2crwA1 ALA 110 H 0.02 -0.07 -0.90 -0.55 8.40 6.90 2crwA1 ALA 110 HA 0.03 0.32 0.80 -0.75 4.34 4.73 2crwA1 ALA 110 HB3 0.01 0.01 -0.09 -0.04 1.41 1.29 2crwA1 LYS 111 H -0.02 0.42 -0.12 -0.55 8.42 8.15 2crwA1 LYS 111 HA -0.02 0.00 0.23 -0.75 4.32 3.78 2crwA1 LYS 111 HB2 -0.13 -0.07 -0.33 -0.04 1.87 1.31 2crwA1 LYS 111 HB3 -0.22 0.07 0.02 -0.04 1.79 1.63 2crwA1 LYS 111 HG2 -0.57 -0.05 -0.26 -0.04 1.46 0.54 2crwA1 LYS 111 HG3 -0.27 -0.01 -0.00 -0.04 1.46 1.14 2crwA1 LYS 111 HD2 -0.30 0.10 0.03 -0.04 1.69 1.48 2crwA1 LYS 111 HD3 -0.58 -0.05 -0.09 -0.04 1.68 0.93 2crwA1 LYS 111 HE2 -0.39 -0.00 -0.05 -0.04 2.99 2.50 2crwA1 LYS 111 HE3 -1.53 -0.04 -0.09 -0.04 2.99 1.28 2crwA1 TYR 112 H 0.06 0.17 -0.44 -0.55 8.29 7.53 2crwA1 TYR 112 HA 0.04 0.10 0.55 -0.75 4.56 4.49 2crwA1 TYR 112 HB2 -0.15 0.26 0.04 -0.04 3.06 3.16 2crwA1 TYR 112 HB3 -0.09 0.02 -0.07 -0.04 2.98 2.81 2crwA1 TYR 112 HD2 -0.71 0.08 0.04 -0.04 7.15 6.52 2crwA1 TYR 112 HE2 -0.46 -0.03 -0.06 -0.04 6.85 6.26 2crwA1 ASN 113 H 0.10 -0.00 -0.65 -0.55 8.53 7.44 2crwA1 ASN 113 HA 0.12 0.13 0.55 -0.75 4.76 4.81 2crwA1 ASN 113 HB2 0.06 0.08 0.07 -0.04 2.88 3.05 2crwA1 ASN 113 HB3 0.06 -0.07 0.20 -0.04 2.79 2.93 2crwA1 ASN 113 HD21 0.05 -0.16 -0.26 -0.04 7.03 6.61 2crwA1 ASN 113 HD22 0.02 -0.08 -0.02 -0.04 7.74 7.61 2crwA1 SER 114 H 0.12 0.12 -0.90 -0.55 8.46 7.25 2crwA1 SER 114 HA 0.05 0.18 0.81 -0.75 4.49 4.77 2crwA1 SER 114 HB2 0.03 -0.06 0.07 -0.04 3.95 3.94 2crwA1 SER 114 HB3 0.06 0.16 -0.09 -0.04 3.93 4.01 2crwA1 ARG 115 H -0.01 0.18 0.11 -0.55 8.46 8.19 2crwA1 ARG 115 HA 0.02 0.10 0.36 -0.75 4.34 4.07 2crwA1 ARG 115 HB2 -0.02 0.05 0.13 -0.04 1.90 2.02 2crwA1 ARG 115 HB3 -0.18 -0.04 0.12 -0.04 1.80 1.67 2crwA1 ARG 115 HG2 0.04 0.04 -0.02 -0.04 1.67 1.69 2crwA1 ARG 115 HG3 0.01 -0.01 -0.18 -0.04 1.67 1.45 2crwA1 ARG 115 HD2 0.05 0.02 -0.01 -0.04 3.22 3.24 2crwA1 ARG 115 HD3 0.03 -0.02 0.04 -0.04 3.22 3.23 2crwA1 ALA 116 H -0.21 0.11 -0.09 -0.55 8.40 7.66 2crwA1 ALA 116 HA -0.09 0.07 0.30 -0.75 4.34 3.88 2crwA1 ALA 116 HB3 -0.10 0.01 0.03 -0.04 1.41 1.31 2crwA1 ALA 117 H 0.07 0.07 -0.46 -0.55 8.40 7.53 2crwA1 ALA 117 HA -0.27 -0.02 0.38 -0.75 4.34 3.68 2crwA1 ALA 117 HB3 0.41 0.03 0.13 -0.04 1.41 1.94 2crwA1 GLN 118 H 0.12 0.47 -0.03 -0.55 8.47 8.49 2crwA1 GLN 118 HA 0.06 -0.00 0.38 -0.75 4.36 4.05 2crwA1 GLN 118 HB2 0.06 0.05 0.20 -0.04 2.15 2.42 2crwA1 GLN 118 HB3 0.05 -0.06 0.01 -0.04 2.02 1.97 2crwA1 GLN 118 HG2 0.11 0.02 0.04 -0.04 2.40 2.53 2crwA1 GLN 118 HG3 0.09 0.15 -0.07 -0.04 2.39 2.51 2crwA1 GLN 118 HE21 0.05 -0.04 -0.09 -0.04 6.97 6.85 2crwA1 GLN 118 HE22 0.04 -0.03 -0.05 -0.04 7.69 7.62 2crwA1 LEU 119 H 0.07 0.53 -0.10 -0.55 8.37 8.32 2crwA1 LEU 119 HA 0.07 -0.06 0.31 -0.75 4.35 3.91 2crwA1 LEU 119 HB2 0.38 0.20 0.06 -0.04 1.64 2.24 2crwA1 LEU 119 HB3 0.31 -0.05 0.02 -0.04 1.64 1.88 2crwA1 LEU 119 HG 0.11 0.18 -0.09 -0.04 1.64 1.80 2crwA1 LEU 119 HD13 0.29 -0.02 -0.06 -0.04 0.93 1.10 2crwA1 LEU 119 HD23 0.11 -0.02 -0.00 -0.04 0.89 0.93 2crwA1 TYR 120 H -0.03 0.40 -0.44 -0.55 8.29 7.67 2crwA1 TYR 120 HA -0.80 -0.04 0.42 -0.75 4.56 3.39 2crwA1 TYR 120 HB2 -0.73 -0.01 0.16 -0.04 3.06 2.44 2crwA1 TYR 120 HB3 -0.16 0.08 0.26 -0.04 2.98 3.11 2crwA1 TYR 120 HD2 -0.60 -0.00 -0.08 -0.04 7.15 6.42 2crwA1 TYR 120 HE2 -0.03 0.00 -0.30 -0.04 6.85 6.48 2crwA1 ARG 121 H -0.11 0.37 0.11 -0.55 8.46 8.27 2crwA1 ARG 121 HA -0.18 0.23 0.44 -0.75 4.34 4.07 2crwA1 ARG 121 HB2 -0.13 -0.07 0.17 -0.04 1.90 1.82 2crwA1 ARG 121 HB3 -0.22 -0.04 0.08 -0.04 1.80 1.57 2crwA1 ARG 121 HG2 -1.30 -0.07 0.02 -0.04 1.67 0.28 2crwA1 ARG 121 HG3 -0.22 0.15 0.13 -0.04 1.67 1.68 2crwA1 ARG 121 HD2 -0.35 -0.03 0.02 -0.04 3.22 2.82 2crwA1 ARG 121 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.13 2crwA1 GLU 122 H -0.08 0.38 -0.13 -0.55 8.60 8.23 2crwA1 GLU 122 HA -0.04 -0.05 0.36 -0.75 4.29 3.81 2crwA1 GLU 122 HB2 -0.03 0.16 0.11 -0.04 2.09 2.29 2crwA1 GLU 122 HB3 -0.02 -0.07 0.01 -0.04 1.99 1.88 2crwA1 GLU 122 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 2crwA1 GLU 122 HG3 -0.01 0.10 -0.04 -0.04 2.34 2.35 2crwA1 LYS 123 H -0.14 0.55 -0.09 -0.55 8.42 8.19 2crwA1 LYS 123 HA -0.09 -0.12 0.45 -0.75 4.32 3.81 2crwA1 LYS 123 HB2 -0.13 -0.01 0.20 -0.04 1.87 1.90 2crwA1 LYS 123 HB3 -0.45 0.23 0.30 -0.04 1.79 1.83 2crwA1 LYS 123 HG2 -0.27 0.07 -0.10 -0.04 1.46 1.12 2crwA1 LYS 123 HG3 -0.10 -0.13 0.08 -0.04 1.46 1.26 2crwA1 LYS 123 HD2 -0.04 0.03 0.03 -0.04 1.69 1.66 2crwA1 LYS 123 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 2crwA1 LYS 123 HE2 0.01 -0.05 0.04 -0.04 2.99 2.95 2crwA1 LYS 123 HE3 0.13 0.02 0.03 -0.04 2.99 3.13 2crwA1 ILE 124 H -0.32 0.64 -0.00 -0.55 8.25 8.02 2crwA1 ILE 124 HA -0.22 0.05 0.41 -0.75 4.18 3.66 2crwA1 ILE 124 HB -0.14 0.23 0.24 -0.04 1.89 2.18 2crwA1 ILE 124 HG12 -0.59 0.01 0.00 -0.04 1.49 0.87 2crwA1 ILE 124 HG13 0.05 -0.02 -0.09 -0.04 1.21 1.11 2crwA1 ILE 124 HG23 -0.12 0.01 -0.10 -0.04 0.93 0.69 2crwA1 ILE 124 HD13 -0.21 -0.01 -0.04 -0.04 0.88 0.58 2crwA1 LYS 125 H -0.09 0.54 -0.16 -0.55 8.42 8.15 2crwA1 LYS 125 HA -0.04 -0.06 0.37 -0.75 4.32 3.83 2crwA1 LYS 125 HB2 0.07 -0.04 0.10 -0.04 1.87 1.96 2crwA1 LYS 125 HB3 0.03 0.25 0.21 -0.04 1.79 2.24 2crwA1 LYS 125 HG2 0.19 -0.01 -0.22 -0.04 1.46 1.38 2crwA1 LYS 125 HG3 0.46 -0.07 0.02 -0.04 1.46 1.82 2crwA1 LYS 125 HD2 0.04 -0.05 -0.02 -0.04 1.69 1.62 2crwA1 LYS 125 HD3 0.07 -0.01 -0.00 -0.04 1.68 1.70 2crwA1 LYS 125 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.93 2crwA1 LYS 125 HE3 0.03 0.12 0.02 -0.04 2.99 3.11 2crwA1 SER 126 H -0.03 0.51 -0.09 -0.55 8.46 8.30 2crwA1 SER 126 HA 0.04 -0.03 0.43 -0.75 4.49 4.18 2crwA1 SER 126 HB2 -0.01 -0.03 0.14 -0.04 3.95 4.01 2crwA1 SER 126 HB3 -0.05 0.18 0.31 -0.04 3.93 4.33 2crwA1 LEU 127 H -0.08 0.53 0.12 -0.55 8.37 8.39 2crwA1 LEU 127 HA -0.07 -0.06 0.42 -0.75 4.35 3.87 2crwA1 LEU 127 HB2 -0.14 0.16 0.19 -0.04 1.64 1.81 2crwA1 LEU 127 HB3 -0.11 -0.08 0.07 -0.04 1.64 1.48 2crwA1 LEU 127 HG -0.09 0.05 0.14 -0.04 1.64 1.69 2crwA1 LEU 127 HD13 -0.13 0.01 0.03 -0.04 0.93 0.80 2crwA1 LEU 127 HD23 -0.06 -0.04 0.05 -0.04 0.89 0.80 2crwA1 ALA 128 H -0.19 0.75 -0.14 -0.55 8.40 8.28 2crwA1 ALA 128 HA -0.26 -0.10 0.25 -0.75 4.34 3.47 2crwA1 ALA 128 HB3 -0.75 0.11 0.11 -0.04 1.41 0.84 2crwA1 SER 129 H -0.02 0.64 -0.67 -0.55 8.46 7.86 2crwA1 SER 129 HA 0.20 -0.09 0.53 -0.75 4.49 4.38 2crwA1 SER 129 HB2 0.09 -0.14 0.10 -0.04 3.95 3.95 2crwA1 SER 129 HB3 0.19 0.12 0.21 -0.04 3.93 4.41 2crwA1 GLN 130 H -0.05 0.46 0.16 -0.55 8.47 8.50 2crwA1 GLN 130 HA -0.05 -0.04 0.36 -0.75 4.36 3.88 2crwA1 GLN 130 HB2 -0.11 0.12 0.15 -0.04 2.15 2.27 2crwA1 GLN 130 HB3 -0.09 -0.05 0.03 -0.04 2.02 1.87 2crwA1 GLN 130 HG2 -0.04 -0.05 0.07 -0.04 2.40 2.33 2crwA1 GLN 130 HG3 -0.05 0.07 0.12 -0.04 2.39 2.49 2crwA1 GLN 130 HE21 -0.03 -0.01 0.00 -0.04 6.97 6.89 2crwA1 GLN 130 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.61 2crwA1 ALA 131 H -0.16 0.31 -0.41 -0.55 8.40 7.59 2crwA1 ALA 131 HA -0.36 0.07 0.57 -0.75 4.34 3.87 2crwA1 ALA 131 HB3 -0.46 -0.01 -0.01 -0.04 1.41 0.89 2crwA1 THR 132 H -0.07 0.54 0.03 -0.55 8.28 8.23 2crwA1 THR 132 HA 0.06 0.02 0.34 -0.75 4.39 4.06 2crwA1 THR 132 HB 0.17 -0.07 0.25 -0.04 4.32 4.63 2crwA1 THR 132 HG23 0.20 -0.06 -0.15 -0.04 1.22 1.17 2crwA1 ARG 133 H 0.03 0.52 0.12 -0.55 8.46 8.58 2crwA1 ARG 133 HA -0.02 -0.10 0.31 -0.75 4.34 3.77 2crwA1 ARG 133 HB2 0.00 0.00 0.10 -0.04 1.90 1.97 2crwA1 ARG 133 HB3 -0.02 0.05 -0.02 -0.04 1.80 1.76 2crwA1 ARG 133 HG2 -0.04 -0.05 -0.09 -0.04 1.67 1.45 2crwA1 ARG 133 HG3 -0.03 -0.06 0.04 -0.04 1.67 1.59 2crwA1 ARG 133 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 2crwA1 ARG 133 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.12 2crwA1 LYS 134 H -0.03 0.22 -0.64 -0.55 8.42 7.42 2crwA1 LYS 134 HA -0.01 -0.18 0.34 -0.75 4.32 3.71 2crwA1 LYS 134 HB2 -0.02 0.24 0.19 -0.04 1.87 2.24 2crwA1 LYS 134 HB3 0.12 0.14 0.12 -0.04 1.79 2.13 2crwA1 LYS 134 HG2 0.44 -0.02 -0.05 -0.04 1.46 1.79 2crwA1 LYS 134 HG3 0.16 -0.11 0.06 -0.04 1.46 1.52 2crwA1 LYS 134 HD2 0.00 0.05 0.04 -0.04 1.69 1.74 2crwA1 LYS 134 HD3 -0.04 -0.03 0.03 -0.04 1.68 1.60 2crwA1 LYS 134 HE2 0.34 0.02 -0.03 -0.04 2.99 3.28 2crwA1 LYS 134 HE3 0.18 -0.04 -0.00 -0.04 2.99 3.09 2crwA1 HIS 135 H -0.22 -0.01 0.21 -0.55 8.41 7.85 2crwA1 HIS 135 HA -0.03 -0.12 0.35 -0.75 4.63 4.08 2crwA1 HIS 135 HB2 0.03 0.33 -0.19 -0.04 3.26 3.39 2crwA1 HIS 135 HB3 -0.02 -0.16 0.13 -0.04 3.20 3.10 2crwA1 HIS 135 HD2 -0.00 -0.06 0.00 -0.04 6.97 6.87 2crwA1 HIS 135 HE1 0.05 -0.00 -0.01 -0.04 7.75 7.74 2crwA1 GLY 136 H -0.06 0.43 -0.24 -0.55 8.43 8.02 2crwA1 GLY 136 HA2 -0.12 0.05 0.21 -0.51 4.01 3.64 2crwA1 GLY 136 HA3 -0.13 -0.25 0.33 -0.51 4.01 3.44 2crwA1 THR 137 H -0.30 -0.04 0.18 -0.55 8.28 7.57 2crwA1 THR 137 HA -1.73 0.04 0.43 -0.75 4.39 2.37 2crwA1 THR 137 HB -0.42 -0.04 0.03 -0.04 4.32 3.85 2crwA1 THR 137 HG23 -0.37 0.04 0.07 -0.04 1.22 0.92 2crwA1 ASP 138 H -0.19 -0.03 0.04 -0.55 8.40 7.67 2crwA1 ASP 138 HA -0.06 -0.22 0.34 -0.75 4.63 3.93 2crwA1 ASP 138 HB2 0.02 0.31 0.16 -0.04 2.71 3.16 2crwA1 ASP 138 HB3 -0.04 -0.01 -0.08 -0.04 2.70 2.53 2crwA1 LEU 139 H 0.03 -0.12 0.22 -0.55 8.37 7.95 2crwA1 LEU 139 HA 0.23 0.11 0.43 -0.75 4.35 4.36 2crwA1 LEU 139 HB2 0.14 -0.08 0.24 -0.04 1.64 1.91 2crwA1 LEU 139 HB3 -0.09 0.07 0.26 -0.04 1.64 1.83 2crwA1 LEU 139 HG -0.35 -0.08 -0.01 -0.04 1.64 1.16 2crwA1 LEU 139 HD13 0.45 0.02 0.05 -0.04 0.93 1.41 2crwA1 LEU 139 HD23 -0.12 -0.01 0.03 -0.04 0.89 0.75 2crwA1 TRP 140 H 0.48 0.31 0.22 -0.55 7.97 8.43 2crwA1 TRP 140 HA -0.12 0.04 0.22 -0.75 4.62 4.01 2crwA1 TRP 140 HB2 0.04 -0.06 0.03 -0.04 3.23 3.20 2crwA1 TRP 140 HB3 0.03 0.23 0.15 -0.04 3.23 3.59 2crwA1 TRP 140 HD1 0.01 -0.01 -0.18 -0.04 7.22 7.00 2crwA1 TRP 140 HE1 0.01 -0.02 -0.07 -0.04 10.20 10.08 2crwA1 TRP 140 HE3 0.06 0.13 0.06 -0.04 7.59 7.79 2crwA1 TRP 140 HZ2 0.01 0.00 -0.03 -0.04 7.44 7.39 2crwA1 TRP 140 HZ3 0.07 -0.01 -0.02 -0.04 7.13 7.13 2crwA1 TRP 140 HH2 0.00 -0.00 -0.02 -0.04 7.19 7.13 2crwA1 LEU 141 H -1.72 -0.02 -0.44 -0.55 8.37 5.64 2crwA1 LEU 141 HA -1.00 -0.01 0.31 -0.75 4.35 2.89 2crwA1 LEU 141 HB2 -0.88 -0.05 0.03 -0.04 1.64 0.70 2crwA1 LEU 141 HB3 -0.52 -0.00 -0.06 -0.04 1.64 1.02 2crwA1 LEU 141 HG -2.16 -0.00 0.01 -0.04 1.64 -0.55 2crwA1 LEU 141 HD13 -0.59 -0.01 -0.05 -0.04 0.93 0.25 2crwA1 LEU 141 HD23 -0.27 0.00 -0.02 -0.04 0.89 0.56 2crwA1 ASP 142 H -0.33 0.26 -0.04 -0.55 8.40 7.73 2crwA1 ASP 142 HA -0.17 0.14 0.49 -0.75 4.63 4.33 2crwA1 ASP 142 HB2 -0.17 0.04 -0.36 -0.04 2.71 2.17 2crwA1 ASP 142 HB3 -0.13 -0.05 -0.19 -0.04 2.70 2.29 2crwA1 SER 143 H -0.09 0.15 0.06 -0.55 8.46 8.03 2crwA1 SER 143 HA -0.06 0.03 0.50 -0.75 4.49 4.21 2crwA1 SER 143 HB2 -0.06 0.04 0.11 -0.04 3.95 3.99 2crwA1 SER 143 HB3 -0.04 0.02 0.14 -0.04 3.93 4.01 2crwA1 SER 144 H -0.02 0.19 0.24 -0.55 8.46 8.32 2crwA1 SER 144 HA -0.02 0.12 0.47 -0.75 4.49 4.30 2crwA1 SER 144 HB2 0.01 0.06 0.12 -0.04 3.95 4.10 2crwA1 SER 144 HB3 0.04 -0.05 0.07 -0.04 3.93 3.95 2crwA1 GLY 145 H 0.01 -0.03 -0.10 -0.55 8.43 7.77 2crwA1 GLY 145 HA2 0.00 0.07 0.25 -0.51 4.01 3.82 2crwA1 GLY 145 HA3 0.01 0.20 0.78 -0.51 4.01 4.48 2crwA1 PRO 146 HA 0.04 0.01 0.47 -0.51 4.44 4.45 2crwA1 PRO 146 HB2 0.01 0.06 -0.06 -0.04 2.28 2.25 2crwA1 PRO 146 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2crwA1 PRO 146 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2crwA1 PRO 146 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 2crwA1 PRO 146 HD2 0.00 0.15 0.15 -0.04 3.68 3.95 2crwA1 PRO 146 HD3 0.00 0.05 0.13 -0.04 3.65 3.80 2crwA1 SER 147 H 0.04 0.10 0.18 -0.55 8.46 8.24 2crwA1 SER 147 HA 0.02 0.09 0.53 -0.75 4.49 4.38 2crwA1 SER 147 HB2 0.04 -0.05 0.11 -0.04 3.95 4.01 2crwA1 SER 147 HB3 0.03 0.07 -0.04 -0.04 3.93 3.94 2crwA1 SER 148 H 0.02 0.15 0.15 -0.55 8.46 8.23 2crwA1 SER 148 HA 0.01 -0.00 0.33 -0.75 4.49 4.08 2crwA1 SER 148 HB2 0.01 -0.01 0.18 -0.04 3.95 4.09 2crwA1 SER 148 HB3 0.01 0.02 0.03 -0.04 3.93 3.96 2crwA1 GLY 149 H 0.01 0.11 0.16 -0.55 8.43 8.18 2crwA1 GLY 149 HA2 0.01 0.01 0.17 -0.51 4.01 3.70 2crwA1 GLY 149 HA3 0.02 0.23 0.75 -0.51 4.01 4.49