============================================================================= 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 4.488 3.019 3.550 -99.200 -91.000 PHE 33 1.000 -1.760 -11.584 1.643 -99.200 -91.000 TRP 42 1.040 11.600 -5.611 -1.019 -99.200 -91.000 TRP6 42 1.020 12.145 -4.725 -3.136 -99.200 -91.000 TYR 47 0.840 -3.257 -7.748 -5.876 -99.200 -91.000 PHE 50 1.000 3.481 -2.832 4.923 -99.200 -91.000 HIS 59 0.900 2.885 -9.454 -5.584 -99.200 -91.000 HIS 65 0.900 1.804 -5.781 -16.639 -99.200 -91.000 PHE 68 1.000 5.347 0.720 -9.741 -99.200 -91.000 TRP 78 1.040 6.287 5.171 -1.702 -99.200 -91.000 TRP6 78 1.020 4.537 3.603 -1.493 -99.200 -91.000 TRP 80 1.040 0.388 13.911 -1.063 -99.200 -91.000 TRP6 80 1.020 0.491 13.441 1.246 -99.200 -91.000 PHE 81 1.000 -4.934 6.680 -6.475 -99.200 -91.000 PHE 97 1.000 -11.982 -8.307 -2.014 -99.200 -91.000 PHE 98 1.000 -6.717 -12.419 -2.634 -99.200 -91.000 HIS 99 0.900 -11.700 -18.331 3.890 -99.200 -91.000 HIS 101 0.900 -14.678 -14.126 -5.832 -99.200 -91.000 TYR 112 0.840 -0.593 -11.823 -5.412 -99.200 -91.000 TYR 120 0.840 -7.076 -6.073 -1.634 -99.200 -91.000 HIS 135 0.900 -9.419 17.704 5.298 -99.200 -91.000 TRP 140 1.040 -6.830 10.413 7.443 -99.200 -91.000 TRP6 140 1.020 -4.788 9.447 6.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2crwA4 GLY 1 HA2 0.00 -0.08 0.19 -0.51 4.01 3.62 2crwA4 GLY 1 HA3 0.01 -0.03 0.09 -0.51 4.01 3.57 2crwA4 SER 2 H 0.01 0.11 0.05 -0.55 8.46 8.07 2crwA4 SER 2 HA 0.01 0.21 0.91 -0.75 4.49 4.87 2crwA4 SER 2 HB2 0.01 0.00 0.02 -0.04 3.95 3.94 2crwA4 SER 2 HB3 0.01 0.01 0.02 -0.04 3.93 3.93 2crwA4 SER 3 H 0.01 0.41 0.12 -0.55 8.46 8.45 2crwA4 SER 3 HA 0.01 0.05 0.33 -0.75 4.49 4.13 2crwA4 SER 3 HB2 0.01 -0.08 0.09 -0.04 3.95 3.92 2crwA4 SER 3 HB3 0.01 0.20 -0.20 -0.04 3.93 3.90 2crwA4 GLY 4 H 0.01 0.12 0.06 -0.55 8.43 8.07 2crwA4 GLY 4 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 2crwA4 GLY 4 HA3 0.01 0.03 0.42 -0.51 4.01 3.96 2crwA4 SER 5 H 0.02 0.18 0.30 -0.55 8.46 8.41 2crwA4 SER 5 HA 0.02 -0.02 0.44 -0.75 4.49 4.18 2crwA4 SER 5 HB2 0.02 0.04 0.23 -0.04 3.95 4.20 2crwA4 SER 5 HB3 0.03 0.06 0.01 -0.04 3.93 3.99 2crwA4 SER 6 H 0.02 0.13 0.28 -0.55 8.46 8.34 2crwA4 SER 6 HA 0.02 0.07 0.77 -0.75 4.49 4.59 2crwA4 SER 6 HB2 0.01 -0.05 0.00 -0.04 3.95 3.87 2crwA4 SER 6 HB3 0.01 0.04 -0.01 -0.04 3.93 3.93 2crwA4 GLY 7 H 0.02 0.07 0.09 -0.55 8.43 8.06 2crwA4 GLY 7 HA2 0.02 -0.04 0.35 -0.51 4.01 3.84 2crwA4 GLY 7 HA3 0.03 0.06 0.31 -0.51 4.01 3.91 2crwA4 MET 8 H 0.04 0.02 0.11 -0.55 8.47 8.10 2crwA4 MET 8 HA 0.06 -0.05 0.35 -0.75 4.52 4.13 2crwA4 MET 8 HB2 0.09 0.04 0.08 -0.04 2.15 2.32 2crwA4 MET 8 HB3 0.04 -0.04 0.16 -0.04 2.03 2.15 2crwA4 MET 8 HG2 0.08 -0.08 0.07 -0.04 2.63 2.66 2crwA4 MET 8 HG3 0.16 0.09 -0.10 -0.04 2.56 2.68 2crwA4 MET 8 HE3 0.31 0.00 -0.04 -0.04 2.10 2.33 2crwA4 GLY 9 H 0.11 -0.01 0.16 -0.55 8.43 8.15 2crwA4 GLY 9 HA2 0.10 0.13 0.48 -0.51 4.01 4.21 2crwA4 GLY 9 HA3 0.12 -0.01 0.35 -0.51 4.01 3.96 2crwA4 ASP 10 H 0.08 0.06 0.16 -0.55 8.40 8.16 2crwA4 ASP 10 HA 0.04 0.12 0.66 -0.75 4.63 4.70 2crwA4 ASP 10 HB2 0.00 -0.09 0.05 -0.04 2.71 2.63 2crwA4 ASP 10 HB3 -0.06 0.17 0.07 -0.04 2.70 2.85 2crwA4 PRO 11 HA -0.22 0.01 0.43 -0.51 4.44 4.15 2crwA4 PRO 11 HB2 -0.83 0.06 -0.06 -0.04 2.28 1.41 2crwA4 PRO 11 HB3 -2.94 0.07 0.05 -0.04 2.02 -0.83 2crwA4 PRO 11 HG2 -0.47 0.08 -0.05 -0.04 2.03 1.54 2crwA4 PRO 11 HG3 -1.21 -0.06 -0.11 -0.04 2.03 0.61 2crwA4 PRO 11 HD2 -0.32 0.25 0.21 -0.04 3.68 3.77 2crwA4 PRO 11 HD3 -1.13 0.09 0.22 -0.04 3.65 2.78 2crwA4 SER 12 H -0.04 0.08 0.17 -0.55 8.46 8.13 2crwA4 SER 12 HA -0.04 0.15 0.39 -0.75 4.49 4.24 2crwA4 SER 12 HB2 0.01 -0.03 0.12 -0.04 3.95 4.01 2crwA4 SER 12 HB3 -0.01 -0.11 0.13 -0.04 3.93 3.90 2crwA4 LYS 13 H -0.02 0.13 0.16 -0.55 8.42 8.14 2crwA4 LYS 13 HA -0.04 0.19 0.43 -0.75 4.32 4.14 2crwA4 LYS 13 HB2 -0.01 0.05 0.16 -0.04 1.87 2.03 2crwA4 LYS 13 HB3 -0.01 -0.11 0.19 -0.04 1.79 1.82 2crwA4 LYS 13 HG2 -0.01 0.01 0.01 -0.04 1.46 1.42 2crwA4 LYS 13 HG3 -0.02 -0.03 -0.25 -0.04 1.46 1.12 2crwA4 LYS 13 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.67 2crwA4 LYS 13 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 2crwA4 LYS 13 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 2crwA4 LYS 13 HE3 -0.02 -0.11 0.01 -0.04 2.99 2.83 2crwA4 GLN 14 H -0.02 0.08 -0.05 -0.55 8.47 7.94 2crwA4 GLN 14 HA -0.02 0.06 0.34 -0.75 4.36 3.99 2crwA4 GLN 14 HB2 -0.00 -0.08 0.09 -0.04 2.15 2.11 2crwA4 GLN 14 HB3 -0.01 0.07 0.00 -0.04 2.02 2.05 2crwA4 GLN 14 HG2 -0.01 0.01 0.07 -0.04 2.40 2.43 2crwA4 GLN 14 HG3 -0.00 -0.03 0.09 -0.04 2.39 2.40 2crwA4 GLN 14 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 2crwA4 GLN 14 HE22 -0.01 0.03 0.01 -0.04 7.69 7.69 2crwA4 ASP 15 H -0.02 0.01 -0.28 -0.55 8.40 7.56 2crwA4 ASP 15 HA 0.02 0.02 0.31 -0.75 4.63 4.23 2crwA4 ASP 15 HB2 -0.14 0.12 -0.01 -0.04 2.71 2.65 2crwA4 ASP 15 HB3 0.10 0.07 0.00 -0.04 2.70 2.84 2crwA4 ILE 16 H -0.14 0.48 -0.31 -0.55 8.25 7.73 2crwA4 ILE 16 HA -0.31 -0.05 0.29 -0.75 4.18 3.36 2crwA4 ILE 16 HB -0.12 0.17 0.20 -0.04 1.89 2.10 2crwA4 ILE 16 HG12 -0.28 -0.15 -0.06 -0.04 1.49 0.96 2crwA4 ILE 16 HG13 -0.25 0.10 -0.08 -0.04 1.21 0.94 2crwA4 ILE 16 HG23 -0.38 -0.02 -0.10 -0.04 0.93 0.38 2crwA4 ILE 16 HD13 -0.03 -0.04 -0.01 -0.04 0.88 0.76 2crwA4 LEU 17 H -0.05 0.56 -0.05 -0.55 8.37 8.29 2crwA4 LEU 17 HA 0.11 -0.02 0.33 -0.75 4.35 4.02 2crwA4 LEU 17 HB2 -0.01 0.15 0.22 -0.04 1.64 1.97 2crwA4 LEU 17 HB3 0.02 -0.08 0.03 -0.04 1.64 1.56 2crwA4 LEU 17 HG -0.01 0.20 -0.01 -0.04 1.64 1.77 2crwA4 LEU 17 HD13 -0.01 -0.05 -0.02 -0.04 0.93 0.81 2crwA4 LEU 17 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 2crwA4 THR 18 H -0.01 0.40 -0.07 -0.55 8.28 8.05 2crwA4 THR 18 HA 0.01 -0.06 0.34 -0.75 4.39 3.92 2crwA4 THR 18 HB -0.02 0.22 0.17 -0.04 4.32 4.66 2crwA4 THR 18 HG23 -0.06 -0.01 -0.12 -0.04 1.22 0.99 2crwA4 ILE 19 H -0.03 0.41 -0.06 -0.55 8.25 8.02 2crwA4 ILE 19 HA 0.12 -0.04 0.32 -0.75 4.18 3.82 2crwA4 ILE 19 HB -0.38 0.20 0.08 -0.04 1.89 1.75 2crwA4 ILE 19 HG12 0.34 -0.04 0.03 -0.04 1.49 1.78 2crwA4 ILE 19 HG13 0.07 0.09 0.10 -0.04 1.21 1.43 2crwA4 ILE 19 HG23 -0.13 -0.03 -0.10 -0.04 0.93 0.63 2crwA4 ILE 19 HD13 0.07 -0.03 -0.09 -0.04 0.88 0.79 2crwA4 PHE 20 H -0.05 0.58 -0.49 -0.55 8.34 7.82 2crwA4 PHE 20 HA 0.08 0.04 0.63 -0.75 4.62 4.61 2crwA4 PHE 20 HB2 -0.06 0.20 0.23 -0.04 3.15 3.47 2crwA4 PHE 20 HB3 0.04 -0.12 -0.02 -0.04 3.06 2.92 2crwA4 PHE 20 HD2 -0.07 -0.01 -0.10 -0.04 7.28 7.06 2crwA4 PHE 20 HE2 -0.70 0.01 -0.09 -0.04 7.38 6.56 2crwA4 PHE 20 HZ -1.86 -0.01 -0.12 -0.04 7.32 5.30 2crwA4 LYS 21 H 0.15 0.68 0.19 -0.55 8.42 8.89 2crwA4 LYS 21 HA 0.06 -0.07 0.33 -0.75 4.32 3.88 2crwA4 LYS 21 HB2 0.02 -0.06 0.05 -0.04 1.87 1.84 2crwA4 LYS 21 HB3 0.04 0.01 -0.01 -0.04 1.79 1.80 2crwA4 LYS 21 HG2 0.03 0.21 0.09 -0.04 1.46 1.75 2crwA4 LYS 21 HG3 0.03 0.01 -0.42 -0.04 1.46 1.03 2crwA4 LYS 21 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 2crwA4 LYS 21 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.56 2crwA4 LYS 21 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2crwA4 LYS 21 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.92 2crwA4 ARG 22 H 0.09 0.63 -0.55 -0.55 8.46 8.08 2crwA4 ARG 22 HA 0.06 -0.03 0.38 -0.75 4.34 3.99 2crwA4 ARG 22 HB2 0.12 0.20 -0.01 -0.04 1.90 2.17 2crwA4 ARG 22 HB3 0.13 -0.00 -0.06 -0.04 1.80 1.83 2crwA4 ARG 22 HG2 0.03 -0.04 -0.06 -0.04 1.67 1.56 2crwA4 ARG 22 HG3 0.06 -0.02 -0.06 -0.04 1.67 1.61 2crwA4 ARG 22 HD2 0.05 -0.00 0.05 -0.04 3.22 3.27 2crwA4 ARG 22 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12 2crwA4 LEU 23 H 0.17 0.48 -0.02 -0.55 8.37 8.45 2crwA4 LEU 23 HA 0.15 0.04 0.58 -0.75 4.35 4.37 2crwA4 LEU 23 HB2 0.39 0.02 0.17 -0.04 1.64 2.18 2crwA4 LEU 23 HB3 0.34 -0.10 0.05 -0.04 1.64 1.88 2crwA4 LEU 23 HG 0.17 0.10 0.11 -0.04 1.64 1.98 2crwA4 LEU 23 HD13 0.17 -0.03 -0.36 -0.04 0.93 0.67 2crwA4 LEU 23 HD23 0.14 0.02 0.07 -0.04 0.89 1.08 2crwA4 ARG 24 H 0.13 0.67 -0.07 -0.55 8.46 8.64 2crwA4 ARG 24 HA -0.19 -0.04 0.15 -0.75 4.34 3.50 2crwA4 ARG 24 HB2 0.00 0.04 -0.01 -0.04 1.90 1.89 2crwA4 ARG 24 HB3 -0.09 -0.02 -0.12 -0.04 1.80 1.53 2crwA4 ARG 24 HG2 -0.36 -0.03 -0.09 -0.04 1.67 1.16 2crwA4 ARG 24 HG3 -0.17 0.03 -0.13 -0.04 1.67 1.36 2crwA4 ARG 24 HD2 -0.12 -0.02 -0.12 -0.04 3.22 2.92 2crwA4 ARG 24 HD3 -0.01 -0.02 -0.17 -0.04 3.22 2.98 2crwA4 SER 25 H 0.03 0.52 -0.28 -0.55 8.46 8.18 2crwA4 SER 25 HA -0.00 -0.07 0.29 -0.75 4.49 3.95 2crwA4 SER 25 HB2 0.03 0.19 0.14 -0.04 3.95 4.26 2crwA4 SER 25 HB3 0.04 0.02 0.04 -0.04 3.93 3.98 2crwA4 VAL 26 H 0.05 0.30 -0.33 -0.55 8.24 7.71 2crwA4 VAL 26 HA 0.04 0.04 0.44 -0.75 4.13 3.89 2crwA4 VAL 26 HB 0.08 -0.09 0.22 -0.04 2.12 2.29 2crwA4 VAL 26 HG13 0.07 -0.05 0.08 -0.04 0.97 1.04 2crwA4 VAL 26 HG23 0.08 0.08 0.18 -0.04 0.95 1.25 2crwA4 PRO 27 HA 0.01 0.14 0.47 -0.51 4.44 4.54 2crwA4 PRO 27 HB2 0.02 0.01 0.13 -0.04 2.28 2.39 2crwA4 PRO 27 HB3 0.01 0.05 0.17 -0.04 2.02 2.22 2crwA4 PRO 27 HG2 0.03 0.00 0.03 -0.04 2.03 2.05 2crwA4 PRO 27 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 2crwA4 PRO 27 HD2 0.04 0.04 0.26 -0.04 3.68 3.98 2crwA4 PRO 27 HD3 0.02 0.22 0.24 -0.04 3.65 4.09 2crwA4 THR 28 H 0.05 -0.00 -0.77 -0.55 8.28 7.01 2crwA4 THR 28 HA 0.06 0.27 0.87 -0.75 4.39 4.84 2crwA4 THR 28 HB 0.12 -0.02 0.08 -0.04 4.32 4.46 2crwA4 THR 28 HG23 0.06 0.01 -0.15 -0.04 1.22 1.10 2crwA4 ASN 29 H 0.06 0.29 -0.01 -0.55 8.53 8.32 2crwA4 ASN 29 HA 0.22 0.06 0.89 -0.75 4.76 5.17 2crwA4 ASN 29 HB2 0.08 0.45 0.10 -0.04 2.88 3.47 2crwA4 ASN 29 HB3 0.24 -0.05 -0.08 -0.04 2.79 2.87 2crwA4 ASN 29 HD21 0.20 0.16 0.14 -0.04 7.03 7.49 2crwA4 ASN 29 HD22 0.18 0.04 0.15 -0.04 7.74 8.07 2crwA4 LYS 30 H -0.04 0.40 0.07 -0.55 8.42 8.29 2crwA4 LYS 30 HA -0.31 0.04 0.48 -0.75 4.32 3.78 2crwA4 LYS 30 HB2 -0.10 -0.19 0.17 -0.04 1.87 1.71 2crwA4 LYS 30 HB3 -0.10 0.45 0.12 -0.04 1.79 2.23 2crwA4 LYS 30 HG2 -0.03 0.06 0.08 -0.04 1.46 1.53 2crwA4 LYS 30 HG3 -0.03 -0.08 -0.25 -0.04 1.46 1.06 2crwA4 LYS 30 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.58 2crwA4 LYS 30 HD3 -0.03 -0.13 -0.00 -0.04 1.68 1.47 2crwA4 LYS 30 HE2 -0.04 -0.13 -0.09 -0.04 2.99 2.70 2crwA4 LYS 30 HE3 -0.02 0.36 -0.34 -0.04 2.99 2.95 2crwA4 VAL 31 H -0.01 0.11 -1.20 -0.55 8.24 6.58 2crwA4 VAL 31 HA -0.00 0.23 0.38 -0.75 4.13 3.99 2crwA4 VAL 31 HB 0.01 -0.00 -0.24 -0.04 2.12 1.85 2crwA4 VAL 31 HG13 -0.01 0.02 -0.34 -0.04 0.97 0.61 2crwA4 VAL 31 HG23 0.03 -0.01 -0.21 -0.04 0.95 0.72 2crwA4 CYS 32 H 0.06 0.60 -0.21 -0.55 8.50 8.39 2crwA4 CYS 32 HA 0.19 0.17 0.06 -0.75 4.58 4.25 2crwA4 CYS 32 HB2 0.10 0.09 -0.04 -0.04 2.97 3.08 2crwA4 CYS 32 HB3 0.06 -0.41 0.24 -0.04 2.97 2.82 2crwA4 PHE 33 H 0.32 0.28 0.32 -0.55 8.34 8.71 2crwA4 PHE 33 HA 0.06 0.16 0.36 -0.75 4.62 4.45 2crwA4 PHE 33 HB2 0.10 -0.02 0.28 -0.04 3.15 3.47 2crwA4 PHE 33 HB3 0.09 -0.04 0.24 -0.04 3.06 3.31 2crwA4 PHE 33 HD2 0.05 -0.01 -0.09 -0.04 7.28 7.19 2crwA4 PHE 33 HE2 -0.07 -0.05 -0.05 -0.04 7.38 7.17 2crwA4 PHE 33 HZ -0.41 0.01 -0.06 -0.04 7.32 6.81 2crwA4 ASP 34 H 0.24 -0.07 -0.55 -0.55 8.40 7.47 2crwA4 ASP 34 HA -0.06 0.14 0.41 -0.75 4.63 4.37 2crwA4 ASP 34 HB2 0.19 -0.04 0.09 -0.04 2.71 2.91 2crwA4 ASP 34 HB3 0.06 -0.23 0.15 -0.04 2.70 2.63 2crwA4 CYS 35 H 0.02 -0.19 0.06 -0.55 8.50 7.83 2crwA4 CYS 35 HA -0.06 0.25 0.81 -0.75 4.58 4.83 2crwA4 CYS 35 HB2 -0.02 0.08 0.00 -0.04 2.97 3.00 2crwA4 CYS 35 HB3 -0.01 -0.01 0.04 -0.04 2.97 2.95 2crwA4 GLY 36 H 0.01 -0.28 0.15 -0.55 8.43 7.76 2crwA4 GLY 36 HA2 0.01 0.17 -0.18 -0.51 4.01 3.50 2crwA4 GLY 36 HA3 -0.01 0.25 0.76 -0.51 4.01 4.51 2crwA4 ALA 37 H 0.02 -0.20 0.11 -0.55 8.40 7.79 2crwA4 ALA 37 HA 0.01 0.08 0.39 -0.75 4.34 4.07 2crwA4 ALA 37 HB3 0.03 -0.01 0.09 -0.04 1.41 1.48 2crwA4 LYS 38 H 0.00 0.07 0.24 -0.55 8.42 8.18 2crwA4 LYS 38 HA -0.02 0.33 0.58 -0.75 4.32 4.45 2crwA4 LYS 38 HB2 -0.01 -0.09 0.13 -0.04 1.87 1.86 2crwA4 LYS 38 HB3 -0.02 0.03 0.08 -0.04 1.79 1.83 2crwA4 LYS 38 HG2 -0.01 0.11 0.07 -0.04 1.46 1.58 2crwA4 LYS 38 HG3 -0.01 -0.05 0.13 -0.04 1.46 1.49 2crwA4 LYS 38 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 2crwA4 LYS 38 HD3 -0.01 0.03 0.03 -0.04 1.68 1.68 2crwA4 LYS 38 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 2crwA4 LYS 38 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 2crwA4 ASN 39 H -0.06 0.59 0.31 -0.55 8.53 8.83 2crwA4 ASN 39 HA -0.10 0.04 0.32 -0.75 4.76 4.28 2crwA4 ASN 39 HB2 -0.02 0.20 0.06 -0.04 2.88 3.08 2crwA4 ASN 39 HB3 -0.04 -0.09 0.20 -0.04 2.79 2.82 2crwA4 ASN 39 HD21 -0.02 0.02 -0.15 -0.04 7.03 6.84 2crwA4 ASN 39 HD22 -0.02 0.01 -0.05 -0.04 7.74 7.63 2crwA4 PRO 40 HA 0.11 -0.11 0.30 -0.51 4.44 4.23 2crwA4 PRO 40 HB2 0.25 0.06 -0.01 -0.04 2.28 2.54 2crwA4 PRO 40 HB3 0.12 -0.19 -0.17 -0.04 2.02 1.73 2crwA4 PRO 40 HG2 -0.25 0.13 -0.05 -0.04 2.03 1.82 2crwA4 PRO 40 HG3 0.00 -0.08 -0.51 -0.04 2.03 1.40 2crwA4 PRO 40 HD2 -0.20 0.06 0.00 -0.04 3.68 3.51 2crwA4 PRO 40 HD3 -0.05 0.31 -0.16 -0.04 3.65 3.71 2crwA4 SER 41 H 0.07 0.38 0.36 -0.55 8.46 8.73 2crwA4 SER 41 HA -0.05 0.03 0.32 -0.75 4.49 4.04 2crwA4 SER 41 HB2 -0.23 -0.15 0.10 -0.04 3.95 3.63 2crwA4 SER 41 HB3 -0.06 0.12 0.20 -0.04 3.93 4.15 2crwA4 TRP 42 H 0.28 -0.08 -0.01 -0.55 7.97 7.61 2crwA4 TRP 42 HA 0.05 -0.06 0.26 -0.75 4.62 4.11 2crwA4 TRP 42 HB2 0.03 0.04 -0.34 -0.04 3.23 2.92 2crwA4 TRP 42 HB3 0.00 -0.01 -0.17 -0.04 3.23 3.02 2crwA4 TRP 42 HD1 0.02 -0.12 0.08 -0.04 7.22 7.16 2crwA4 TRP 42 HE1 0.01 0.03 0.06 -0.04 10.20 10.26 2crwA4 TRP 42 HE3 -0.01 -0.01 -0.17 -0.04 7.59 7.36 2crwA4 TRP 42 HZ2 -0.00 0.04 -0.01 -0.04 7.44 7.43 2crwA4 TRP 42 HZ3 -0.04 0.06 -0.11 -0.04 7.13 7.00 2crwA4 TRP 42 HH2 -0.02 0.06 -0.04 -0.04 7.19 7.15 2crwA4 ALA 43 H 0.27 0.11 0.06 -0.55 8.40 8.30 2crwA4 ALA 43 HA 0.03 0.02 0.87 -0.75 4.34 4.50 2crwA4 ALA 43 HB3 -0.13 0.06 -0.06 -0.04 1.41 1.24 2crwA4 SER 44 H -0.03 0.46 0.14 -0.55 8.46 8.48 2crwA4 SER 44 HA 0.07 0.20 0.84 -0.75 4.49 4.85 2crwA4 SER 44 HB2 -0.23 -0.03 -0.10 -0.04 3.95 3.56 2crwA4 SER 44 HB3 -0.14 0.01 0.03 -0.04 3.93 3.79 2crwA4 ILE 45 H 0.13 0.34 0.21 -0.55 8.25 8.39 2crwA4 ILE 45 HA 0.16 0.15 0.37 -0.75 4.18 4.11 2crwA4 ILE 45 HB 0.03 -0.07 0.10 -0.04 1.89 1.90 2crwA4 ILE 45 HG12 0.09 0.10 -0.06 -0.04 1.49 1.58 2crwA4 ILE 45 HG13 0.08 0.04 0.01 -0.04 1.21 1.30 2crwA4 ILE 45 HG23 0.05 0.02 -0.04 -0.04 0.93 0.92 2crwA4 ILE 45 HD13 -0.54 -0.03 -0.08 -0.04 0.88 0.18 2crwA4 THR 46 H 0.12 0.11 0.01 -0.55 8.28 7.97 2crwA4 THR 46 HA 0.02 0.09 0.34 -0.75 4.39 4.08 2crwA4 THR 46 HB 0.24 -0.06 0.09 -0.04 4.32 4.55 2crwA4 THR 46 HG23 -0.04 0.12 0.03 -0.04 1.22 1.28 2crwA4 TYR 47 H 0.29 -0.01 -0.29 -0.55 8.29 7.74 2crwA4 TYR 47 HA 0.18 0.18 0.61 -0.75 4.56 4.78 2crwA4 TYR 47 HB2 -0.03 -0.10 -0.05 -0.04 3.06 2.84 2crwA4 TYR 47 HB3 -0.31 0.02 0.06 -0.04 2.98 2.71 2crwA4 TYR 47 HD2 -0.13 -0.06 -0.00 -0.04 7.15 6.92 2crwA4 TYR 47 HE2 0.12 0.06 0.01 -0.04 6.85 7.01 2crwA4 GLY 48 H 0.12 0.18 -0.79 -0.55 8.43 7.40 2crwA4 GLY 48 HA2 0.08 -0.03 0.28 -0.51 4.01 3.83 2crwA4 GLY 48 HA3 0.10 0.10 0.28 -0.51 4.01 3.98 2crwA4 VAL 49 H -0.00 0.43 -0.03 -0.55 8.24 8.09 2crwA4 VAL 49 HA 0.00 0.15 0.78 -0.75 4.13 4.31 2crwA4 VAL 49 HB -0.05 -0.08 0.07 -0.04 2.12 2.02 2crwA4 VAL 49 HG13 -0.27 0.09 -0.24 -0.04 0.97 0.51 2crwA4 VAL 49 HG23 -0.13 -0.03 -0.20 -0.04 0.95 0.55 2crwA4 PHE 50 H 0.25 0.13 0.22 -0.55 8.34 8.39 2crwA4 PHE 50 HA 0.09 0.22 1.01 -0.75 4.62 5.19 2crwA4 PHE 50 HB2 0.10 -0.03 0.13 -0.04 3.15 3.30 2crwA4 PHE 50 HB3 0.07 0.06 0.02 -0.04 3.06 3.17 2crwA4 PHE 50 HD2 0.04 0.16 0.08 -0.04 7.28 7.52 2crwA4 PHE 50 HE2 -0.11 -0.02 -0.10 -0.04 7.38 7.11 2crwA4 PHE 50 HZ 0.13 -0.04 -0.09 -0.04 7.32 7.28 2crwA4 LEU 51 H 0.26 0.88 0.14 -0.55 8.37 9.11 2crwA4 LEU 51 HA 0.14 0.01 0.79 -0.75 4.35 4.54 2crwA4 LEU 51 HB2 0.05 -0.00 -0.23 -0.04 1.64 1.41 2crwA4 LEU 51 HB3 -0.01 -0.19 0.02 -0.04 1.64 1.42 2crwA4 LEU 51 HG -0.03 0.00 -0.77 -0.04 1.64 0.79 2crwA4 LEU 51 HD13 -0.53 0.01 -0.22 -0.04 0.93 0.14 2crwA4 LEU 51 HD23 0.08 0.04 -0.08 -0.04 0.89 0.89 2crwA4 CYS 52 H 0.05 0.06 0.21 -0.55 8.50 8.27 2crwA4 CYS 52 HA 0.22 0.28 0.97 -0.75 4.58 5.29 2crwA4 CYS 52 HB2 0.07 0.09 0.13 -0.04 2.97 3.22 2crwA4 CYS 52 HB3 0.08 0.14 0.06 -0.04 2.97 3.21 2crwA4 ILE 53 H 0.25 0.26 0.17 -0.55 8.25 8.38 2crwA4 ILE 53 HA -1.09 0.06 0.28 -0.75 4.18 2.67 2crwA4 ILE 53 HB 0.47 0.03 0.15 -0.04 1.89 2.50 2crwA4 ILE 53 HG12 0.07 0.06 -0.04 -0.04 1.49 1.53 2crwA4 ILE 53 HG13 -0.14 0.03 -0.14 -0.04 1.21 0.92 2crwA4 ILE 53 HG23 0.07 -0.04 0.02 -0.04 0.93 0.93 2crwA4 ILE 53 HD13 0.22 0.01 0.02 -0.04 0.88 1.08 2crwA4 ASP 54 H -0.06 -0.04 -0.61 -0.55 8.40 7.14 2crwA4 ASP 54 HA -0.10 0.15 0.44 -0.75 4.63 4.37 2crwA4 ASP 54 HB2 -0.03 -0.14 0.10 -0.04 2.71 2.60 2crwA4 ASP 54 HB3 -0.04 0.08 -0.00 -0.04 2.70 2.70 2crwA4 CYS 55 H -0.06 0.00 0.08 -0.55 8.50 7.96 2crwA4 CYS 55 HA -0.04 0.13 0.51 -0.75 4.58 4.43 2crwA4 CYS 55 HB2 -0.00 -0.26 0.25 -0.04 2.97 2.92 2crwA4 CYS 55 HB3 0.05 0.09 0.03 -0.04 2.97 3.10 2crwA4 SER 56 H -0.18 0.45 -0.06 -0.55 8.46 8.12 2crwA4 SER 56 HA -0.20 0.01 0.15 -0.75 4.49 3.69 2crwA4 SER 56 HB2 -0.69 0.02 -0.18 -0.04 3.95 3.06 2crwA4 SER 56 HB3 -0.34 -0.08 -0.32 -0.04 3.93 3.15 2crwA4 GLY 57 H -0.31 0.24 -1.02 -0.55 8.43 6.80 2crwA4 GLY 57 HA2 -0.26 -0.01 0.36 -0.51 4.01 3.59 2crwA4 GLY 57 HA3 -0.19 0.14 0.27 -0.51 4.01 3.72 2crwA4 SER 58 H -0.09 0.51 0.08 -0.55 8.46 8.40 2crwA4 SER 58 HA -0.09 0.02 0.36 -0.75 4.49 4.03 2crwA4 SER 58 HB2 -0.04 0.04 0.20 -0.04 3.95 4.10 2crwA4 SER 58 HB3 -0.05 -0.01 -0.02 -0.04 3.93 3.81 2crwA4 HIS 59 H 0.02 0.24 -0.47 -0.55 8.41 7.65 2crwA4 HIS 59 HA -0.24 0.05 0.38 -0.75 4.63 4.07 2crwA4 HIS 59 HB2 -0.19 0.10 0.01 -0.04 3.26 3.13 2crwA4 HIS 59 HB3 -0.19 0.09 -0.17 -0.04 3.20 2.89 2crwA4 HIS 59 HD2 -0.21 -0.04 -0.20 -0.04 6.97 6.48 2crwA4 HIS 59 HE1 -1.20 0.06 -0.10 -0.04 7.75 6.46 2crwA4 ARG 60 H -0.10 0.47 -0.07 -0.55 8.46 8.21 2crwA4 ARG 60 HA -0.11 -0.02 0.32 -0.75 4.34 3.77 2crwA4 ARG 60 HB2 -0.15 0.16 0.18 -0.04 1.90 2.05 2crwA4 ARG 60 HB3 -0.11 -0.04 -0.00 -0.04 1.80 1.61 2crwA4 ARG 60 HG2 -0.12 -0.06 0.01 -0.04 1.67 1.46 2crwA4 ARG 60 HG3 -0.20 0.14 -0.01 -0.04 1.67 1.56 2crwA4 ARG 60 HD2 -0.40 -0.09 -0.12 -0.04 3.22 2.57 2crwA4 ARG 60 HD3 -0.31 -0.00 -0.09 -0.04 3.22 2.78 2crwA4 SER 61 H -0.10 0.42 -0.40 -0.55 8.46 7.83 2crwA4 SER 61 HA -0.06 0.02 0.38 -0.75 4.49 4.07 2crwA4 SER 61 HB2 -0.07 -0.02 0.05 -0.04 3.95 3.87 2crwA4 SER 61 HB3 -0.08 0.09 0.07 -0.04 3.93 3.97 2crwA4 LEU 62 H -0.12 0.30 -0.16 -0.55 8.37 7.83 2crwA4 LEU 62 HA -0.08 -0.03 0.35 -0.75 4.35 3.83 2crwA4 LEU 62 HB2 -0.19 0.17 0.14 -0.04 1.64 1.72 2crwA4 LEU 62 HB3 -0.15 -0.05 -0.01 -0.04 1.64 1.38 2crwA4 LEU 62 HG -0.23 0.25 0.12 -0.04 1.64 1.74 2crwA4 LEU 62 HD13 -0.47 -0.03 -0.12 -0.04 0.93 0.27 2crwA4 LEU 62 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.70 2crwA4 GLY 63 H -0.16 0.37 -0.30 -0.55 8.43 7.79 2crwA4 GLY 63 HA2 -0.07 0.08 0.33 -0.51 4.01 3.83 2crwA4 GLY 63 HA3 -0.44 0.15 0.81 -0.51 4.01 4.02 2crwA4 VAL 64 H -0.03 0.24 0.12 -0.55 8.24 8.01 2crwA4 VAL 64 HA -0.10 0.08 0.17 -0.75 4.13 3.53 2crwA4 VAL 64 HB 0.22 0.01 0.05 -0.04 2.12 2.36 2crwA4 VAL 64 HG13 -0.17 0.01 0.11 -0.04 0.97 0.87 2crwA4 VAL 64 HG23 0.18 0.03 -0.07 -0.04 0.95 1.04 2crwA4 HIS 65 H 0.04 -0.03 -0.77 -0.55 8.41 7.10 2crwA4 HIS 65 HA 0.08 0.08 0.41 -0.75 4.63 4.46 2crwA4 HIS 65 HB2 0.04 0.05 -0.05 -0.04 3.26 3.25 2crwA4 HIS 65 HB3 0.04 -0.03 0.00 -0.04 3.20 3.17 2crwA4 HIS 65 HD2 0.03 0.03 -0.14 -0.04 6.97 6.85 2crwA4 HIS 65 HE1 0.00 0.09 0.13 -0.04 7.75 7.94 2crwA4 LEU 66 H -0.80 0.20 -0.13 -0.55 8.37 7.08 2crwA4 LEU 66 HA 0.01 0.07 0.43 -0.75 4.35 4.12 2crwA4 LEU 66 HB2 -0.38 -0.00 -0.04 -0.04 1.64 1.18 2crwA4 LEU 66 HB3 -0.16 -0.02 -0.09 -0.04 1.64 1.32 2crwA4 LEU 66 HG 0.05 0.00 -0.02 -0.04 1.64 1.64 2crwA4 LEU 66 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.83 2crwA4 LEU 66 HD23 0.07 0.00 -0.19 -0.04 0.89 0.73 2crwA4 SER 67 H -0.09 0.56 -0.23 -0.55 8.46 8.15 2crwA4 SER 67 HA 0.17 0.05 0.56 -0.75 4.49 4.51 2crwA4 SER 67 HB2 -0.00 -0.00 -0.13 -0.04 3.95 3.77 2crwA4 SER 67 HB3 0.29 -0.10 -0.14 -0.04 3.93 3.94 2crwA4 PHE 68 H 0.21 0.12 0.04 -0.55 8.34 8.15 2crwA4 PHE 68 HA -0.01 0.05 0.63 -0.75 4.62 4.54 2crwA4 PHE 68 HB2 -0.02 0.22 0.14 -0.04 3.15 3.46 2crwA4 PHE 68 HB3 -0.05 -0.14 0.09 -0.04 3.06 2.92 2crwA4 PHE 68 HD2 -0.08 0.03 -0.15 -0.04 7.28 7.04 2crwA4 PHE 68 HE2 -0.10 -0.01 -0.00 -0.04 7.38 7.23 2crwA4 PHE 68 HZ -0.06 -0.02 0.02 -0.04 7.32 7.21 2crwA4 ILE 69 H -0.47 0.18 0.19 -0.55 8.25 7.60 2crwA4 ILE 69 HA 0.09 0.17 0.86 -0.75 4.18 4.54 2crwA4 ILE 69 HB 0.08 -0.00 -0.03 -0.04 1.89 1.90 2crwA4 ILE 69 HG12 -0.13 0.07 -0.06 -0.04 1.49 1.33 2crwA4 ILE 69 HG13 -0.09 0.03 -0.10 -0.04 1.21 1.01 2crwA4 ILE 69 HG23 0.29 -0.03 -0.15 -0.04 0.93 0.99 2crwA4 ILE 69 HD13 -0.05 0.06 -0.36 -0.04 0.88 0.50 2crwA4 ARG 70 H 0.22 0.42 0.18 -0.55 8.46 8.72 2crwA4 ARG 70 HA 0.08 -0.01 0.62 -0.75 4.34 4.28 2crwA4 ARG 70 HB2 -0.23 0.01 -0.07 -0.04 1.90 1.57 2crwA4 ARG 70 HB3 -0.18 0.12 -0.04 -0.04 1.80 1.65 2crwA4 ARG 70 HG2 0.02 -0.01 0.17 -0.04 1.67 1.82 2crwA4 ARG 70 HG3 0.22 -0.01 -0.27 -0.04 1.67 1.57 2crwA4 ARG 70 HD2 -0.41 0.00 -0.06 -0.04 3.22 2.70 2crwA4 ARG 70 HD3 -1.61 -0.00 -0.10 -0.04 3.22 1.47 2crwA4 SER 71 H -0.00 0.06 0.11 -0.55 8.46 8.08 2crwA4 SER 71 HA -0.14 0.11 0.38 -0.75 4.49 4.09 2crwA4 SER 71 HB2 -0.47 0.06 0.12 -0.04 3.95 3.63 2crwA4 SER 71 HB3 -0.14 -0.27 0.03 -0.04 3.93 3.51 2crwA4 THR 72 H -0.17 -0.07 0.13 -0.55 8.28 7.63 2crwA4 THR 72 HA -0.23 0.32 0.86 -0.75 4.39 4.58 2crwA4 THR 72 HB -0.73 0.02 -0.03 -0.04 4.32 3.55 2crwA4 THR 72 HG23 -1.06 0.06 -0.12 -0.04 1.22 0.06 2crwA4 GLU 73 H -0.15 -0.11 0.14 -0.55 8.60 7.93 2crwA4 GLU 73 HA -0.07 0.20 0.54 -0.75 4.29 4.21 2crwA4 GLU 73 HB2 -0.11 -0.12 0.10 -0.04 2.09 1.93 2crwA4 GLU 73 HB3 -0.07 0.06 0.03 -0.04 1.99 1.97 2crwA4 GLU 73 HG2 -0.12 -0.05 0.02 -0.04 2.34 2.15 2crwA4 GLU 73 HG3 -0.09 0.00 0.04 -0.04 2.34 2.26 2crwA4 LEU 74 H -0.11 -0.15 -0.07 -0.55 8.37 7.49 2crwA4 LEU 74 HA -0.04 0.19 0.53 -0.75 4.35 4.28 2crwA4 LEU 74 HB2 -0.14 -0.19 0.11 -0.04 1.64 1.39 2crwA4 LEU 74 HB3 -0.07 0.07 -0.02 -0.04 1.64 1.58 2crwA4 LEU 74 HG -0.14 -0.09 0.01 -0.04 1.64 1.38 2crwA4 LEU 74 HD13 -0.21 -0.00 0.01 -0.04 0.93 0.69 2crwA4 LEU 74 HD23 -0.06 0.03 -0.04 -0.04 0.89 0.78 2crwA4 ASP 75 H 0.01 -0.12 -0.17 -0.55 8.40 7.57 2crwA4 ASP 75 HA 0.10 -0.03 0.32 -0.75 4.63 4.27 2crwA4 ASP 75 HB2 0.34 0.05 -0.07 -0.04 2.71 2.98 2crwA4 ASP 75 HB3 0.49 0.09 -0.18 -0.04 2.70 3.06 2crwA4 SER 76 H 0.14 -0.07 0.19 -0.55 8.46 8.17 2crwA4 SER 76 HA 0.12 0.28 0.83 -0.75 4.49 4.97 2crwA4 SER 76 HB2 0.02 -0.07 0.08 -0.04 3.95 3.95 2crwA4 SER 76 HB3 0.04 0.17 -0.08 -0.04 3.93 4.03 2crwA4 ASN 77 H 0.13 -0.12 0.09 -0.55 8.53 8.08 2crwA4 ASN 77 HA 0.05 0.21 0.56 -0.75 4.76 4.83 2crwA4 ASN 77 HB2 0.03 -0.04 0.12 -0.04 2.88 2.96 2crwA4 ASN 77 HB3 0.03 -0.04 0.17 -0.04 2.79 2.91 2crwA4 ASN 77 HD21 -0.00 -0.05 0.07 -0.04 7.03 7.01 2crwA4 ASN 77 HD22 -0.00 0.02 0.04 -0.04 7.74 7.75 2crwA4 TRP 78 H 0.31 0.47 -0.75 -0.55 7.97 7.44 2crwA4 TRP 78 HA -0.02 0.05 0.33 -0.75 4.62 4.23 2crwA4 TRP 78 HB2 -0.10 0.13 -0.09 -0.04 3.23 3.12 2crwA4 TRP 78 HB3 -0.10 -0.08 -0.07 -0.04 3.23 2.94 2crwA4 TRP 78 HD1 0.03 -0.20 -0.59 -0.04 7.22 6.42 2crwA4 TRP 78 HE1 0.07 0.23 -0.12 -0.04 10.20 10.33 2crwA4 TRP 78 HE3 -0.02 -0.10 -0.26 -0.04 7.59 7.17 2crwA4 TRP 78 HZ2 0.13 0.25 -0.19 -0.04 7.44 7.58 2crwA4 TRP 78 HZ3 0.05 0.18 -0.26 -0.04 7.13 7.07 2crwA4 TRP 78 HH2 0.18 0.00 -0.14 -0.04 7.19 7.19 2crwA4 SER 79 H 0.18 0.13 0.06 -0.55 8.46 8.30 2crwA4 SER 79 HA 0.02 0.28 0.97 -0.75 4.49 5.00 2crwA4 SER 79 HB2 0.05 -0.10 0.15 -0.04 3.95 4.01 2crwA4 SER 79 HB3 0.11 -0.01 0.04 -0.04 3.93 4.03 2crwA4 TRP 80 H 0.05 0.29 0.11 -0.55 7.97 7.88 2crwA4 TRP 80 HA 0.09 0.08 0.31 -0.75 4.62 4.35 2crwA4 TRP 80 HB2 0.09 -0.06 0.08 -0.04 3.23 3.30 2crwA4 TRP 80 HB3 0.09 0.16 -0.07 -0.04 3.23 3.37 2crwA4 TRP 80 HD1 0.06 0.06 0.04 -0.04 7.22 7.34 2crwA4 TRP 80 HE1 0.05 0.08 -0.12 -0.04 10.20 10.17 2crwA4 TRP 80 HE3 0.08 -0.07 0.06 -0.04 7.59 7.62 2crwA4 TRP 80 HZ2 0.04 -0.09 -0.06 -0.04 7.44 7.29 2crwA4 TRP 80 HZ3 0.11 -0.05 0.01 -0.04 7.13 7.16 2crwA4 TRP 80 HH2 0.04 -0.11 0.02 -0.04 7.19 7.10 2crwA4 PHE 81 H 0.39 0.01 -0.48 -0.55 8.34 7.71 2crwA4 PHE 81 HA 0.10 0.15 0.39 -0.75 4.62 4.51 2crwA4 PHE 81 HB2 0.07 0.03 0.01 -0.04 3.15 3.22 2crwA4 PHE 81 HB3 0.04 -0.08 0.02 -0.04 3.06 3.00 2crwA4 PHE 81 HD2 -0.00 -0.02 -0.16 -0.04 7.28 7.05 2crwA4 PHE 81 HE2 -0.03 0.02 -0.07 -0.04 7.38 7.27 2crwA4 PHE 81 HZ -0.03 0.02 0.01 -0.04 7.32 7.28 2crwA4 GLN 82 H 0.26 0.04 -0.05 -0.55 8.47 8.17 2crwA4 GLN 82 HA 0.07 0.06 0.34 -0.75 4.36 4.06 2crwA4 GLN 82 HB2 0.11 -0.10 0.17 -0.04 2.15 2.29 2crwA4 GLN 82 HB3 -0.06 0.01 -0.01 -0.04 2.02 1.91 2crwA4 GLN 82 HG2 0.03 0.04 0.01 -0.04 2.40 2.43 2crwA4 GLN 82 HG3 0.01 -0.03 0.06 -0.04 2.39 2.38 2crwA4 GLN 82 HE21 -0.35 -0.11 0.02 -0.04 6.97 6.48 2crwA4 GLN 82 HE22 -0.58 0.03 -0.04 -0.04 7.69 7.06 2crwA4 LEU 83 H 0.23 0.55 -0.41 -0.55 8.37 8.20 2crwA4 LEU 83 HA 0.07 0.02 0.31 -0.75 4.35 4.00 2crwA4 LEU 83 HB2 0.15 0.15 0.04 -0.04 1.64 1.94 2crwA4 LEU 83 HB3 -0.01 0.04 -0.07 -0.04 1.64 1.55 2crwA4 LEU 83 HG 0.10 -0.12 -0.17 -0.04 1.64 1.40 2crwA4 LEU 83 HD13 -0.33 -0.00 -0.16 -0.04 0.93 0.39 2crwA4 LEU 83 HD23 -0.74 0.01 -0.06 -0.04 0.89 0.06 2crwA4 ARG 84 H 0.05 0.51 -0.01 -0.55 8.46 8.46 2crwA4 ARG 84 HA -0.13 -0.01 0.37 -0.75 4.34 3.81 2crwA4 ARG 84 HB2 -0.24 0.09 0.18 -0.04 1.90 1.89 2crwA4 ARG 84 HB3 -0.24 -0.10 0.09 -0.04 1.80 1.51 2crwA4 ARG 84 HG2 0.07 0.30 0.13 -0.04 1.67 2.13 2crwA4 ARG 84 HG3 -0.09 0.03 -0.20 -0.04 1.67 1.36 2crwA4 ARG 84 HD2 -0.36 -0.11 0.00 -0.04 3.22 2.71 2crwA4 ARG 84 HD3 0.09 -0.08 -0.01 -0.04 3.22 3.17 2crwA4 CYS 85 H -0.19 0.41 -0.36 -0.55 8.50 7.81 2crwA4 CYS 85 HA -0.17 0.00 0.33 -0.75 4.58 3.99 2crwA4 CYS 85 HB2 0.00 0.26 0.09 -0.04 2.97 3.27 2crwA4 CYS 85 HB3 -0.04 0.08 -0.01 -0.04 2.97 2.96 2crwA4 MET 86 H 0.02 0.51 -0.37 -0.55 8.47 8.08 2crwA4 MET 86 HA 0.04 -0.02 0.40 -0.75 4.52 4.19 2crwA4 MET 86 HB2 -0.06 0.09 0.03 -0.04 2.15 2.18 2crwA4 MET 86 HB3 0.07 -0.09 -0.05 -0.04 2.03 1.92 2crwA4 MET 86 HG2 0.19 0.24 0.12 -0.04 2.63 3.15 2crwA4 MET 86 HG3 0.19 -0.08 -0.06 -0.04 2.56 2.57 2crwA4 MET 86 HE3 -0.16 0.02 -0.28 -0.04 2.10 1.65 2crwA4 GLN 87 H -0.05 0.31 -0.05 -0.55 8.47 8.14 2crwA4 GLN 87 HA 0.05 0.03 0.47 -0.75 4.36 4.15 2crwA4 GLN 87 HB2 -0.18 -0.04 0.22 -0.04 2.15 2.12 2crwA4 GLN 87 HB3 -0.06 -0.05 0.04 -0.04 2.02 1.91 2crwA4 GLN 87 HG2 -0.03 0.04 0.02 -0.04 2.40 2.39 2crwA4 GLN 87 HG3 -0.04 -0.08 0.02 -0.04 2.39 2.26 2crwA4 GLN 87 HE21 0.43 -0.10 0.06 -0.04 6.97 7.33 2crwA4 GLN 87 HE22 0.29 -0.03 0.13 -0.04 7.69 8.04 2crwA4 VAL 88 H -0.13 0.45 0.03 -0.55 8.24 8.05 2crwA4 VAL 88 HA -0.09 -0.04 0.34 -0.75 4.13 3.58 2crwA4 VAL 88 HB -0.13 -0.08 0.03 -0.04 2.12 1.90 2crwA4 VAL 88 HG13 -0.19 -0.04 -0.30 -0.04 0.97 0.40 2crwA4 VAL 88 HG23 -0.14 0.04 -0.04 -0.04 0.95 0.78 2crwA4 GLY 89 H -0.02 0.21 -0.80 -0.55 8.43 7.27 2crwA4 GLY 89 HA2 0.00 0.02 0.77 -0.51 4.01 4.29 2crwA4 GLY 89 HA3 0.07 0.04 0.41 -0.51 4.01 4.01 2crwA4 GLY 90 H 0.18 0.33 0.30 -0.55 8.43 8.70 2crwA4 GLY 90 HA2 0.17 0.06 0.50 -0.51 4.01 4.23 2crwA4 GLY 90 HA3 0.16 0.12 0.92 -0.51 4.01 4.70 2crwA4 ASN 91 H 0.25 0.19 0.23 -0.55 8.53 8.64 2crwA4 ASN 91 HA 0.19 0.03 0.53 -0.75 4.76 4.75 2crwA4 ASN 91 HB2 0.24 -0.03 0.08 -0.04 2.88 3.13 2crwA4 ASN 91 HB3 0.37 0.04 0.19 -0.04 2.79 3.35 2crwA4 ASN 91 HD21 0.30 0.21 0.27 -0.04 7.03 7.76 2crwA4 ASN 91 HD22 0.36 -0.13 0.14 -0.04 7.74 8.07 2crwA4 ALA 92 H 0.20 0.11 -0.09 -0.55 8.40 8.08 2crwA4 ALA 92 HA 0.22 0.07 0.42 -0.75 4.34 4.30 2crwA4 ALA 92 HB3 0.14 0.02 0.04 -0.04 1.41 1.57 2crwA4 SER 93 H 0.19 0.10 -0.32 -0.55 8.46 7.89 2crwA4 SER 93 HA 0.20 0.01 0.29 -0.75 4.49 4.23 2crwA4 SER 93 HB2 0.25 0.22 -0.06 -0.04 3.95 4.31 2crwA4 SER 93 HB3 0.22 0.00 -0.04 -0.04 3.93 4.06 2crwA4 ALA 94 H 0.28 0.42 -0.37 -0.55 8.40 8.18 2crwA4 ALA 94 HA 0.49 0.01 0.57 -0.75 4.34 4.66 2crwA4 ALA 94 HB3 -0.20 0.04 0.10 -0.04 1.41 1.31 2crwA4 SER 95 H 0.43 0.52 0.12 -0.55 8.46 8.99 2crwA4 SER 95 HA 0.38 -0.02 0.37 -0.75 4.49 4.47 2crwA4 SER 95 HB2 0.31 0.08 0.18 -0.04 3.95 4.48 2crwA4 SER 95 HB3 0.22 0.01 0.14 -0.04 3.93 4.27 2crwA4 SER 96 H 0.29 0.54 -0.46 -0.55 8.46 8.28 2crwA4 SER 96 HA 0.19 0.05 0.65 -0.75 4.49 4.63 2crwA4 SER 96 HB2 0.19 0.11 0.04 -0.04 3.95 4.25 2crwA4 SER 96 HB3 0.13 -0.02 -0.06 -0.04 3.93 3.94 2crwA4 PHE 97 H 0.41 0.49 0.09 -0.55 8.34 8.77 2crwA4 PHE 97 HA 0.12 -0.03 0.39 -0.75 4.62 4.34 2crwA4 PHE 97 HB2 0.20 0.22 0.25 -0.04 3.15 3.78 2crwA4 PHE 97 HB3 0.25 -0.08 0.27 -0.04 3.06 3.47 2crwA4 PHE 97 HD2 -0.12 0.01 -0.16 -0.04 7.28 6.97 2crwA4 PHE 97 HE2 -0.11 0.04 -0.02 -0.04 7.38 7.25 2crwA4 PHE 97 HZ -0.05 -0.04 -0.18 -0.04 7.32 7.01 2crwA4 PHE 98 H 0.60 0.68 -0.06 -0.55 8.34 9.01 2crwA4 PHE 98 HA 0.29 -0.05 0.34 -0.75 4.62 4.45 2crwA4 PHE 98 HB2 0.20 0.16 0.04 -0.04 3.15 3.52 2crwA4 PHE 98 HB3 0.12 -0.01 -0.02 -0.04 3.06 3.10 2crwA4 PHE 98 HD2 0.10 0.03 -0.05 -0.04 7.28 7.32 2crwA4 PHE 98 HE2 -0.20 0.04 -0.03 -0.04 7.38 7.14 2crwA4 PHE 98 HZ -0.19 -0.02 -0.02 -0.04 7.32 7.05 2crwA4 HIS 99 H 0.41 0.33 -0.17 -0.55 8.41 8.43 2crwA4 HIS 99 HA 0.13 -0.10 0.31 -0.75 4.63 4.21 2crwA4 HIS 99 HB2 0.12 0.12 0.20 -0.04 3.26 3.67 2crwA4 HIS 99 HB3 0.10 0.07 0.13 -0.04 3.20 3.46 2crwA4 HIS 99 HD2 0.04 0.05 -0.15 -0.04 6.97 6.86 2crwA4 HIS 99 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.69 2crwA4 GLN 100 H 0.18 0.76 -0.16 -0.55 8.47 8.71 2crwA4 GLN 100 HA 0.04 -0.07 0.31 -0.75 4.36 3.89 2crwA4 GLN 100 HB2 -0.10 0.27 0.19 -0.04 2.15 2.47 2crwA4 GLN 100 HB3 -0.10 -0.08 -0.02 -0.04 2.02 1.79 2crwA4 GLN 100 HG2 -0.01 -0.07 0.02 -0.04 2.40 2.30 2crwA4 GLN 100 HG3 0.03 0.12 -0.10 -0.04 2.39 2.40 2crwA4 GLN 100 HE21 -0.06 0.01 -0.01 -0.04 6.97 6.87 2crwA4 GLN 100 HE22 -0.05 -0.04 -0.02 -0.04 7.69 7.54 2crwA4 HIS 101 H 0.08 0.48 -0.18 -0.55 8.41 8.24 2crwA4 HIS 101 HA -0.06 -0.01 0.47 -0.75 4.63 4.27 2crwA4 HIS 101 HB2 -0.13 0.05 0.15 -0.04 3.26 3.29 2crwA4 HIS 101 HB3 0.03 -0.08 0.19 -0.04 3.20 3.30 2crwA4 HIS 101 HD2 -0.06 0.03 -0.01 -0.04 6.97 6.89 2crwA4 HIS 101 HE1 0.03 -0.04 -0.06 -0.04 7.75 7.64 2crwA4 GLY 102 H 0.21 0.36 0.10 -0.55 8.43 8.56 2crwA4 GLY 102 HA2 0.07 0.07 0.28 -0.51 4.01 3.92 2crwA4 GLY 102 HA3 0.04 0.18 0.98 -0.51 4.01 4.71 2crwA4 CYS 103 H 0.18 0.25 0.02 -0.55 8.50 8.40 2crwA4 CYS 103 HA 0.11 0.19 0.86 -0.75 4.58 4.99 2crwA4 CYS 103 HB2 0.18 -0.07 0.02 -0.04 2.97 3.06 2crwA4 CYS 103 HB3 0.31 0.04 0.17 -0.04 2.97 3.46 2crwA4 SER 104 H 0.02 0.30 -0.13 -0.55 8.46 8.10 2crwA4 SER 104 HA -0.05 0.13 0.55 -0.75 4.49 4.36 2crwA4 SER 104 HB2 -0.07 0.04 0.02 -0.04 3.95 3.91 2crwA4 SER 104 HB3 -0.02 0.01 0.17 -0.04 3.93 4.05 2crwA4 THR 105 H -0.05 0.51 0.14 -0.55 8.28 8.33 2crwA4 THR 105 HA -0.04 0.06 0.70 -0.75 4.39 4.36 2crwA4 THR 105 HB -0.02 0.05 -0.12 -0.04 4.32 4.19 2crwA4 THR 105 HG23 -0.03 -0.04 -0.16 -0.04 1.22 0.95 2crwA4 ASN 106 H -0.05 0.09 0.13 -0.55 8.53 8.16 2crwA4 ASN 106 HA -0.11 0.25 0.72 -0.75 4.76 4.87 2crwA4 ASN 106 HB2 -0.06 0.03 0.02 -0.04 2.88 2.83 2crwA4 ASN 106 HB3 -0.06 0.06 0.05 -0.04 2.79 2.80 2crwA4 ASN 106 HD21 -0.04 0.02 -0.12 -0.04 7.03 6.85 2crwA4 ASN 106 HD22 -0.03 0.01 -0.00 -0.04 7.74 7.67 2crwA4 ASP 107 H -0.04 0.03 0.09 -0.55 8.40 7.93 2crwA4 ASP 107 HA -0.02 0.04 0.37 -0.75 4.63 4.27 2crwA4 ASP 107 HB2 -0.02 -0.03 0.05 -0.04 2.71 2.67 2crwA4 ASP 107 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.63 2crwA4 THR 108 H -0.00 0.14 0.21 -0.55 8.28 8.07 2crwA4 THR 108 HA 0.13 0.23 0.57 -0.75 4.39 4.57 2crwA4 THR 108 HB -0.01 -0.03 0.11 -0.04 4.32 4.35 2crwA4 THR 108 HG23 -0.11 0.01 -0.17 -0.04 1.22 0.91 2crwA4 ASN 109 H -0.00 0.06 0.00 -0.55 8.53 8.04 2crwA4 ASN 109 HA -0.01 0.19 0.43 -0.75 4.76 4.62 2crwA4 ASN 109 HB2 -0.02 0.03 0.07 -0.04 2.88 2.92 2crwA4 ASN 109 HB3 -0.01 -0.06 0.03 -0.04 2.79 2.71 2crwA4 ASN 109 HD21 -0.02 0.01 0.05 -0.04 7.03 7.03 2crwA4 ASN 109 HD22 0.00 0.04 0.05 -0.04 7.74 7.79 2crwA4 ALA 110 H 0.01 -0.07 -0.91 -0.55 8.40 6.89 2crwA4 ALA 110 HA 0.03 0.31 0.78 -0.75 4.34 4.71 2crwA4 ALA 110 HB3 0.00 0.00 -0.10 -0.04 1.41 1.27 2crwA4 LYS 111 H -0.03 0.46 -0.10 -0.55 8.42 8.20 2crwA4 LYS 111 HA -0.03 -0.01 0.23 -0.75 4.32 3.76 2crwA4 LYS 111 HB2 -0.15 -0.03 -0.26 -0.04 1.87 1.39 2crwA4 LYS 111 HB3 -0.26 0.03 0.04 -0.04 1.79 1.57 2crwA4 LYS 111 HG2 -0.49 -0.09 -0.22 -0.04 1.46 0.63 2crwA4 LYS 111 HG3 -0.29 0.06 0.08 -0.04 1.46 1.27 2crwA4 LYS 111 HD2 -0.33 0.11 0.08 -0.04 1.69 1.52 2crwA4 LYS 111 HD3 -0.70 -0.09 -0.06 -0.04 1.68 0.78 2crwA4 LYS 111 HE2 -0.44 -0.03 -0.03 -0.04 2.99 2.45 2crwA4 LYS 111 HE3 -1.57 -0.06 -0.05 -0.04 2.99 1.27 2crwA4 TYR 112 H 0.03 0.20 -0.40 -0.55 8.29 7.57 2crwA4 TYR 112 HA 0.06 0.08 0.53 -0.75 4.56 4.48 2crwA4 TYR 112 HB2 -0.15 0.29 0.06 -0.04 3.06 3.23 2crwA4 TYR 112 HB3 -0.09 0.00 -0.07 -0.04 2.98 2.78 2crwA4 TYR 112 HD2 -0.66 0.08 0.06 -0.04 7.15 6.58 2crwA4 TYR 112 HE2 -0.47 -0.03 -0.05 -0.04 6.85 6.26 2crwA4 ASN 113 H 0.11 0.00 -0.63 -0.55 8.53 7.46 2crwA4 ASN 113 HA 0.11 0.12 0.54 -0.75 4.76 4.78 2crwA4 ASN 113 HB2 0.05 0.10 0.12 -0.04 2.88 3.11 2crwA4 ASN 113 HB3 0.06 -0.07 0.21 -0.04 2.79 2.95 2crwA4 ASN 113 HD21 0.06 -0.19 -0.36 -0.04 7.03 6.50 2crwA4 ASN 113 HD22 0.01 -0.09 -0.01 -0.04 7.74 7.61 2crwA4 SER 114 H 0.13 0.15 -1.02 -0.55 8.46 7.18 2crwA4 SER 114 HA 0.06 0.20 0.84 -0.75 4.49 4.83 2crwA4 SER 114 HB2 0.07 -0.11 0.07 -0.04 3.95 3.94 2crwA4 SER 114 HB3 0.07 0.19 -0.13 -0.04 3.93 4.03 2crwA4 ARG 115 H 0.04 0.17 0.11 -0.55 8.46 8.23 2crwA4 ARG 115 HA 0.01 0.12 0.44 -0.75 4.34 4.15 2crwA4 ARG 115 HB2 0.03 0.05 0.13 -0.04 1.90 2.07 2crwA4 ARG 115 HB3 -0.05 -0.03 0.12 -0.04 1.80 1.80 2crwA4 ARG 115 HG2 0.07 0.05 -0.02 -0.04 1.67 1.73 2crwA4 ARG 115 HG3 -0.05 -0.02 -0.14 -0.04 1.67 1.42 2crwA4 ARG 115 HD2 0.03 0.01 -0.00 -0.04 3.22 3.22 2crwA4 ARG 115 HD3 0.02 -0.01 0.04 -0.04 3.22 3.23 2crwA4 ALA 116 H -0.15 0.10 -0.03 -0.55 8.40 7.77 2crwA4 ALA 116 HA -0.40 0.08 0.30 -0.75 4.34 3.57 2crwA4 ALA 116 HB3 -0.05 0.04 0.05 -0.04 1.41 1.42 2crwA4 ALA 117 H 0.08 0.03 -0.54 -0.55 8.40 7.42 2crwA4 ALA 117 HA -0.09 0.01 0.41 -0.75 4.34 3.92 2crwA4 ALA 117 HB3 0.41 0.08 0.14 -0.04 1.41 2.01 2crwA4 GLN 118 H 0.09 0.46 -0.03 -0.55 8.47 8.44 2crwA4 GLN 118 HA 0.01 0.01 0.40 -0.75 4.36 4.03 2crwA4 GLN 118 HB2 0.02 -0.00 0.22 -0.04 2.15 2.35 2crwA4 GLN 118 HB3 0.02 -0.06 0.03 -0.04 2.02 1.96 2crwA4 GLN 118 HG2 0.09 0.23 0.13 -0.04 2.40 2.81 2crwA4 GLN 118 HG3 0.05 -0.08 -0.04 -0.04 2.39 2.28 2crwA4 GLN 118 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.91 2crwA4 GLN 118 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.66 2crwA4 LEU 119 H 0.00 0.54 -0.03 -0.55 8.37 8.33 2crwA4 LEU 119 HA 0.02 -0.05 0.30 -0.75 4.35 3.86 2crwA4 LEU 119 HB2 0.23 0.15 0.02 -0.04 1.64 2.00 2crwA4 LEU 119 HB3 0.22 -0.03 0.00 -0.04 1.64 1.79 2crwA4 LEU 119 HG -0.01 0.19 -0.04 -0.04 1.64 1.74 2crwA4 LEU 119 HD13 -0.04 -0.03 -0.11 -0.04 0.93 0.72 2crwA4 LEU 119 HD23 0.05 -0.02 0.00 -0.04 0.89 0.88 2crwA4 TYR 120 H -0.12 0.35 -0.61 -0.55 8.29 7.36 2crwA4 TYR 120 HA -0.95 -0.04 0.40 -0.75 4.56 3.22 2crwA4 TYR 120 HB2 -0.89 0.02 0.16 -0.04 3.06 2.30 2crwA4 TYR 120 HB3 -0.33 0.17 0.26 -0.04 2.98 3.04 2crwA4 TYR 120 HD2 -0.60 0.01 -0.14 -0.04 7.15 6.38 2crwA4 TYR 120 HE2 -0.04 0.01 -0.26 -0.04 6.85 6.52 2crwA4 ARG 121 H -0.18 0.42 0.12 -0.55 8.46 8.27 2crwA4 ARG 121 HA -0.16 0.16 0.39 -0.75 4.34 3.97 2crwA4 ARG 121 HB2 -0.16 -0.03 0.18 -0.04 1.90 1.85 2crwA4 ARG 121 HB3 -0.20 -0.05 0.04 -0.04 1.80 1.55 2crwA4 ARG 121 HG2 -1.29 -0.10 -0.05 -0.04 1.67 0.20 2crwA4 ARG 121 HG3 -0.50 0.22 0.13 -0.04 1.67 1.48 2crwA4 ARG 121 HD2 -0.22 0.03 0.04 -0.04 3.22 3.03 2crwA4 ARG 121 HD3 -0.10 -0.00 -0.01 -0.04 3.22 3.06 2crwA4 GLU 122 H -0.10 0.37 -0.17 -0.55 8.60 8.15 2crwA4 GLU 122 HA -0.05 -0.05 0.35 -0.75 4.29 3.79 2crwA4 GLU 122 HB2 -0.05 0.19 0.10 -0.04 2.09 2.29 2crwA4 GLU 122 HB3 -0.03 -0.06 -0.01 -0.04 1.99 1.85 2crwA4 GLU 122 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 2crwA4 GLU 122 HG3 -0.03 0.06 -0.06 -0.04 2.34 2.27 2crwA4 LYS 123 H -0.17 0.54 -0.12 -0.55 8.42 8.12 2crwA4 LYS 123 HA -0.10 -0.09 0.42 -0.75 4.32 3.79 2crwA4 LYS 123 HB2 -0.17 0.00 0.18 -0.04 1.87 1.85 2crwA4 LYS 123 HB3 -0.50 0.23 0.26 -0.04 1.79 1.74 2crwA4 LYS 123 HG2 -0.29 0.04 -0.14 -0.04 1.46 1.03 2crwA4 LYS 123 HG3 -0.12 -0.11 0.04 -0.04 1.46 1.22 2crwA4 LYS 123 HD2 -0.05 0.02 0.01 -0.04 1.69 1.63 2crwA4 LYS 123 HD3 -0.03 -0.00 -0.00 -0.04 1.68 1.60 2crwA4 LYS 123 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2crwA4 LYS 123 HE3 0.05 0.01 0.03 -0.04 2.99 3.04 2crwA4 ILE 124 H -0.31 0.61 -0.04 -0.55 8.25 7.97 2crwA4 ILE 124 HA -0.20 -0.04 0.34 -0.75 4.18 3.53 2crwA4 ILE 124 HB -0.10 0.23 0.21 -0.04 1.89 2.19 2crwA4 ILE 124 HG12 -0.43 0.07 -0.02 -0.04 1.49 1.07 2crwA4 ILE 124 HG13 0.13 0.02 -0.10 -0.04 1.21 1.23 2crwA4 ILE 124 HG23 -0.08 0.04 -0.05 -0.04 0.93 0.80 2crwA4 ILE 124 HD13 -0.23 -0.03 -0.05 -0.04 0.88 0.53 2crwA4 LYS 125 H -0.08 0.53 -0.22 -0.55 8.42 8.10 2crwA4 LYS 125 HA -0.01 -0.04 0.41 -0.75 4.32 3.93 2crwA4 LYS 125 HB2 0.10 -0.04 0.07 -0.04 1.87 1.96 2crwA4 LYS 125 HB3 0.02 0.25 0.21 -0.04 1.79 2.23 2crwA4 LYS 125 HG2 0.17 -0.01 -0.33 -0.04 1.46 1.25 2crwA4 LYS 125 HG3 0.31 -0.07 -0.02 -0.04 1.46 1.64 2crwA4 LYS 125 HD2 0.04 -0.04 -0.02 -0.04 1.69 1.62 2crwA4 LYS 125 HD3 0.03 0.05 0.00 -0.04 1.68 1.72 2crwA4 LYS 125 HE2 0.02 0.01 -0.07 -0.04 2.99 2.92 2crwA4 LYS 125 HE3 0.04 -0.03 -0.07 -0.04 2.99 2.89 2crwA4 SER 126 H -0.04 0.60 0.01 -0.55 8.46 8.48 2crwA4 SER 126 HA 0.01 -0.03 0.41 -0.75 4.49 4.12 2crwA4 SER 126 HB2 -0.03 0.03 0.13 -0.04 3.95 4.04 2crwA4 SER 126 HB3 -0.05 0.07 0.16 -0.04 3.93 4.07 2crwA4 LEU 127 H -0.10 0.71 -0.02 -0.55 8.37 8.42 2crwA4 LEU 127 HA -0.09 0.00 0.48 -0.75 4.35 3.99 2crwA4 LEU 127 HB2 -0.14 0.08 0.12 -0.04 1.64 1.66 2crwA4 LEU 127 HB3 -0.12 -0.05 0.04 -0.04 1.64 1.46 2crwA4 LEU 127 HG -0.10 0.07 0.06 -0.04 1.64 1.63 2crwA4 LEU 127 HD13 -0.13 0.01 -0.07 -0.04 0.93 0.71 2crwA4 LEU 127 HD23 -0.07 -0.02 0.01 -0.04 0.89 0.77 2crwA4 ALA 128 H -0.18 0.79 0.02 -0.55 8.40 8.48 2crwA4 ALA 128 HA -0.26 -0.09 0.22 -0.75 4.34 3.46 2crwA4 ALA 128 HB3 -0.58 0.06 0.10 -0.04 1.41 0.95 2crwA4 SER 129 H -0.08 0.48 -0.59 -0.55 8.46 7.72 2crwA4 SER 129 HA 0.14 -0.06 0.40 -0.75 4.49 4.21 2crwA4 SER 129 HB2 0.21 -0.01 0.12 -0.04 3.95 4.23 2crwA4 SER 129 HB3 0.03 0.33 0.16 -0.04 3.93 4.42 2crwA4 GLN 130 H -0.08 0.57 -0.08 -0.55 8.47 8.34 2crwA4 GLN 130 HA -0.07 -0.02 0.44 -0.75 4.36 3.96 2crwA4 GLN 130 HB2 -0.12 0.12 0.24 -0.04 2.15 2.34 2crwA4 GLN 130 HB3 -0.10 -0.06 0.04 -0.04 2.02 1.86 2crwA4 GLN 130 HG2 -0.05 -0.07 0.07 -0.04 2.40 2.30 2crwA4 GLN 130 HG3 -0.06 0.19 0.20 -0.04 2.39 2.68 2crwA4 GLN 130 HE21 -0.05 -0.02 0.02 -0.04 6.97 6.87 2crwA4 GLN 130 HE22 -0.05 -0.02 0.01 -0.04 7.69 7.59 2crwA4 ALA 131 H -0.20 0.34 -0.04 -0.55 8.40 7.95 2crwA4 ALA 131 HA -0.34 0.02 0.39 -0.75 4.34 3.66 2crwA4 ALA 131 HB3 -0.54 -0.01 0.08 -0.04 1.41 0.89 2crwA4 THR 132 H -0.11 0.33 -0.53 -0.55 8.28 7.41 2crwA4 THR 132 HA -0.01 0.08 0.40 -0.75 4.39 4.10 2crwA4 THR 132 HB 0.07 0.03 0.19 -0.04 4.32 4.57 2crwA4 THR 132 HG23 0.16 -0.06 -0.20 -0.04 1.22 1.08 2crwA4 ARG 133 H -0.02 0.76 0.13 -0.55 8.46 8.77 2crwA4 ARG 133 HA -0.04 -0.09 0.37 -0.75 4.34 3.82 2crwA4 ARG 133 HB2 -0.04 -0.12 0.10 -0.04 1.90 1.80 2crwA4 ARG 133 HB3 -0.01 0.04 0.17 -0.04 1.80 1.95 2crwA4 ARG 133 HG2 -0.07 0.29 0.19 -0.04 1.67 2.05 2crwA4 ARG 133 HG3 -0.07 -0.12 -0.15 -0.04 1.67 1.29 2crwA4 ARG 133 HD2 -0.03 -0.09 -0.01 -0.04 3.22 3.06 2crwA4 ARG 133 HD3 -0.04 0.06 -0.12 -0.04 3.22 3.09 2crwA4 LYS 134 H -0.08 0.45 -0.46 -0.55 8.42 7.78 2crwA4 LYS 134 HA -0.18 -0.14 0.37 -0.75 4.32 3.61 2crwA4 LYS 134 HB2 -0.08 0.21 0.13 -0.04 1.87 2.08 2crwA4 LYS 134 HB3 0.05 0.10 0.16 -0.04 1.79 2.07 2crwA4 LYS 134 HG2 0.24 0.01 -0.05 -0.04 1.46 1.62 2crwA4 LYS 134 HG3 -0.11 -0.08 0.01 -0.04 1.46 1.25 2crwA4 LYS 134 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.58 2crwA4 LYS 134 HD3 -0.07 0.03 -0.07 -0.04 1.68 1.53 2crwA4 LYS 134 HE2 -0.09 -0.05 -0.04 -0.04 2.99 2.77 2crwA4 LYS 134 HE3 0.05 0.04 0.01 -0.04 2.99 3.05 2crwA4 HIS 135 H -0.29 0.05 0.35 -0.55 8.41 7.98 2crwA4 HIS 135 HA -0.04 -0.13 0.34 -0.75 4.63 4.05 2crwA4 HIS 135 HB2 -0.00 0.50 0.08 -0.04 3.26 3.80 2crwA4 HIS 135 HB3 -0.04 -0.15 0.11 -0.04 3.20 3.07 2crwA4 HIS 135 HD2 0.11 0.05 -0.20 -0.04 6.97 6.89 2crwA4 HIS 135 HE1 0.01 -0.06 -0.02 -0.04 7.75 7.64 2crwA4 GLY 136 H -0.07 0.31 -0.05 -0.55 8.43 8.07 2crwA4 GLY 136 HA2 -0.12 0.05 0.24 -0.51 4.01 3.66 2crwA4 GLY 136 HA3 -0.12 -0.22 0.34 -0.51 4.01 3.49 2crwA4 THR 137 H -0.29 -0.05 0.16 -0.55 8.28 7.55 2crwA4 THR 137 HA -2.07 0.02 0.39 -0.75 4.39 1.98 2crwA4 THR 137 HB -0.24 -0.04 -0.00 -0.04 4.32 3.99 2crwA4 THR 137 HG23 -0.05 0.03 0.04 -0.04 1.22 1.20 2crwA4 ASP 138 H -0.23 -0.07 -0.05 -0.55 8.40 7.50 2crwA4 ASP 138 HA -0.12 -0.17 0.33 -0.75 4.63 3.92 2crwA4 ASP 138 HB2 -0.03 0.24 0.14 -0.04 2.71 3.02 2crwA4 ASP 138 HB3 -0.09 0.03 -0.08 -0.04 2.70 2.53 2crwA4 LEU 139 H -0.06 -0.08 0.20 -0.55 8.37 7.89 2crwA4 LEU 139 HA 0.13 0.06 0.45 -0.75 4.35 4.25 2crwA4 LEU 139 HB2 -0.07 -0.01 0.22 -0.04 1.64 1.73 2crwA4 LEU 139 HB3 -0.28 -0.08 0.07 -0.04 1.64 1.31 2crwA4 LEU 139 HG 0.37 0.07 0.13 -0.04 1.64 2.18 2crwA4 LEU 139 HD13 0.08 -0.04 0.07 -0.04 0.93 0.99 2crwA4 LEU 139 HD23 0.28 0.00 0.05 -0.04 0.89 1.18 2crwA4 TRP 140 H 0.57 0.27 0.28 -0.55 7.97 8.54 2crwA4 TRP 140 HA 0.01 0.06 0.25 -0.75 4.62 4.18 2crwA4 TRP 140 HB2 0.09 -0.10 0.04 -0.04 3.23 3.22 2crwA4 TRP 140 HB3 0.03 0.26 0.20 -0.04 3.23 3.68 2crwA4 TRP 140 HD1 0.02 -0.03 -0.17 -0.04 7.22 7.00 2crwA4 TRP 140 HE1 0.01 -0.03 -0.05 -0.04 10.20 10.08 2crwA4 TRP 140 HE3 0.01 0.17 0.14 -0.04 7.59 7.86 2crwA4 TRP 140 HZ2 0.01 0.00 -0.01 -0.04 7.44 7.40 2crwA4 TRP 140 HZ3 0.07 0.00 0.02 -0.04 7.13 7.19 2crwA4 TRP 140 HH2 0.01 0.01 0.01 -0.04 7.19 7.18 2crwA4 LEU 141 H -1.69 -0.07 -0.52 -0.55 8.37 5.55 2crwA4 LEU 141 HA -0.85 -0.12 0.30 -0.75 4.35 2.92 2crwA4 LEU 141 HB2 -0.63 0.13 -0.02 -0.04 1.64 1.08 2crwA4 LEU 141 HB3 -0.48 -0.12 -0.02 -0.04 1.64 0.98 2crwA4 LEU 141 HG -2.83 -0.01 0.01 -0.04 1.64 -1.23 2crwA4 LEU 141 HD13 -0.57 0.00 -0.03 -0.04 0.93 0.29 2crwA4 LEU 141 HD23 -0.37 -0.01 0.00 -0.04 0.89 0.47 2crwA4 ASP 142 H -0.23 0.00 0.15 -0.55 8.40 7.78 2crwA4 ASP 142 HA -0.13 0.13 0.38 -0.75 4.63 4.26 2crwA4 ASP 142 HB2 -0.07 -0.00 0.05 -0.04 2.71 2.64 2crwA4 ASP 142 HB3 -0.07 0.01 0.15 -0.04 2.70 2.75 2crwA4 SER 143 H -0.16 -0.04 -0.19 -0.55 8.46 7.52 2crwA4 SER 143 HA -0.09 -0.03 0.36 -0.75 4.49 3.98 2crwA4 SER 143 HB2 -0.09 -0.04 0.06 -0.04 3.95 3.84 2crwA4 SER 143 HB3 -0.13 0.00 0.06 -0.04 3.93 3.82 2crwA4 SER 144 H -0.08 0.13 0.20 -0.55 8.46 8.17 2crwA4 SER 144 HA -0.07 0.01 0.66 -0.75 4.49 4.33 2crwA4 SER 144 HB2 -0.10 0.06 0.03 -0.04 3.95 3.90 2crwA4 SER 144 HB3 -0.08 -0.10 -0.05 -0.04 3.93 3.67 2crwA4 GLY 145 H -0.03 0.15 0.10 -0.55 8.43 8.10 2crwA4 GLY 145 HA2 -0.03 0.29 0.96 -0.51 4.01 4.72 2crwA4 GLY 145 HA3 -0.02 -0.02 0.30 -0.51 4.01 3.75 2crwA4 PRO 146 HA -0.01 0.13 0.41 -0.51 4.44 4.47 2crwA4 PRO 146 HB2 -0.00 0.03 0.09 -0.04 2.28 2.36 2crwA4 PRO 146 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 2crwA4 PRO 146 HG2 -0.01 0.03 -0.00 -0.04 2.03 2.00 2crwA4 PRO 146 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 2crwA4 PRO 146 HD2 -0.01 0.07 0.21 -0.04 3.68 3.91 2crwA4 PRO 146 HD3 -0.02 0.21 0.21 -0.04 3.65 4.01 2crwA4 SER 147 H -0.00 0.01 -0.86 -0.55 8.46 7.05 2crwA4 SER 147 HA 0.01 0.21 0.70 -0.75 4.49 4.66 2crwA4 SER 147 HB2 -0.00 -0.02 -0.00 -0.04 3.95 3.89 2crwA4 SER 147 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 2crwA4 SER 148 H 0.01 0.27 -0.60 -0.55 8.46 7.59 2crwA4 SER 148 HA 0.04 0.09 0.78 -0.75 4.49 4.65 2crwA4 SER 148 HB2 0.03 0.03 0.15 -0.04 3.95 4.13 2crwA4 SER 148 HB3 0.07 -0.04 0.08 -0.04 3.93 4.01 2crwA4 GLY 149 H 0.03 0.39 -0.10 -0.55 8.43 8.20 2crwA4 GLY 149 HA2 0.05 0.04 0.17 -0.51 4.01 3.76 2crwA4 GLY 149 HA3 0.04 0.18 0.30 -0.51 4.01 4.03