============================================================================= 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 4.605 2.610 3.519 -99.200 -91.000 PHE 33 1.000 -1.709 -11.802 1.455 -99.200 -91.000 TRP 42 1.040 11.532 -5.416 -0.967 -99.200 -91.000 TRP6 42 1.020 12.198 -4.668 -3.104 -99.200 -91.000 TYR 47 0.840 -3.321 -7.666 -5.927 -99.200 -91.000 PHE 50 1.000 2.971 -2.992 4.947 -99.200 -91.000 HIS 59 0.900 2.695 -9.459 -5.544 -99.200 -91.000 HIS 65 0.900 1.554 -5.011 -16.560 -99.200 -91.000 PHE 68 1.000 5.469 0.829 -9.736 -99.200 -91.000 TRP 78 1.040 6.161 4.358 -1.519 -99.200 -91.000 TRP6 78 1.020 4.368 2.835 -1.332 -99.200 -91.000 TRP 80 1.040 0.737 13.787 -1.499 -99.200 -91.000 TRP6 80 1.020 0.976 13.672 0.845 -99.200 -91.000 PHE 81 1.000 -5.087 6.443 -6.029 -99.200 -91.000 PHE 97 1.000 -11.841 -8.613 -2.571 -99.200 -91.000 PHE 98 1.000 -6.476 -12.349 -3.340 -99.200 -91.000 HIS 99 0.900 -12.034 -18.597 2.789 -99.200 -91.000 HIS 101 0.900 -14.810 -14.092 -6.724 -99.200 -91.000 TYR 112 0.840 -0.988 -11.553 -5.413 -99.200 -91.000 TYR 120 0.840 -7.414 -6.127 -1.700 -99.200 -91.000 HIS 135 0.900 -6.865 19.495 3.003 -99.200 -91.000 TRP 140 1.040 -7.074 10.913 7.733 -99.200 -91.000 TRP6 140 1.020 -5.181 9.662 7.087 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2crwA9 GLY 1 HA2 -0.04 -0.05 0.16 -0.51 4.01 3.57 2crwA9 GLY 1 HA3 -0.03 -0.11 0.17 -0.51 4.01 3.53 2crwA9 SER 2 H -0.07 0.04 0.10 -0.55 8.46 7.98 2crwA9 SER 2 HA -0.15 0.04 0.37 -0.75 4.49 4.00 2crwA9 SER 2 HB2 -0.12 0.19 0.07 -0.04 3.95 4.04 2crwA9 SER 2 HB3 -0.14 -0.01 0.19 -0.04 3.93 3.93 2crwA9 SER 3 H -0.05 -0.08 -0.25 -0.55 8.46 7.54 2crwA9 SER 3 HA -0.04 -0.05 0.30 -0.75 4.49 3.94 2crwA9 SER 3 HB2 -0.03 -0.04 0.06 -0.04 3.95 3.90 2crwA9 SER 3 HB3 -0.03 0.06 -0.06 -0.04 3.93 3.86 2crwA9 GLY 4 H -0.03 -0.02 0.15 -0.55 8.43 7.99 2crwA9 GLY 4 HA2 -0.02 -0.08 0.35 -0.51 4.01 3.75 2crwA9 GLY 4 HA3 -0.02 0.16 0.64 -0.51 4.01 4.28 2crwA9 SER 5 H -0.02 -0.00 0.15 -0.55 8.46 8.04 2crwA9 SER 5 HA -0.01 0.23 0.84 -0.75 4.49 4.80 2crwA9 SER 5 HB2 -0.02 0.15 0.05 -0.04 3.95 4.08 2crwA9 SER 5 HB3 -0.01 -0.11 0.14 -0.04 3.93 3.91 2crwA9 SER 6 H 0.00 0.29 0.18 -0.55 8.46 8.38 2crwA9 SER 6 HA 0.00 0.13 0.95 -0.75 4.49 4.82 2crwA9 SER 6 HB2 0.01 -0.05 0.05 -0.04 3.95 3.91 2crwA9 SER 6 HB3 0.00 0.05 -0.08 -0.04 3.93 3.86 2crwA9 GLY 7 H 0.01 0.14 0.14 -0.55 8.43 8.17 2crwA9 GLY 7 HA2 0.03 0.02 0.30 -0.51 4.01 3.84 2crwA9 GLY 7 HA3 0.02 0.10 0.45 -0.51 4.01 4.07 2crwA9 MET 8 H 0.03 0.06 -0.14 -0.55 8.47 7.87 2crwA9 MET 8 HA 0.04 0.12 0.56 -0.75 4.52 4.49 2crwA9 MET 8 HB2 0.01 0.03 -0.06 -0.04 2.15 2.10 2crwA9 MET 8 HB3 0.05 -0.03 0.16 -0.04 2.03 2.16 2crwA9 MET 8 HG2 -0.01 0.01 0.02 -0.04 2.63 2.62 2crwA9 MET 8 HG3 0.00 0.00 0.00 -0.04 2.56 2.53 2crwA9 MET 8 HE3 0.15 -0.04 -0.02 -0.04 2.10 2.15 2crwA9 GLY 9 H 0.12 0.26 0.19 -0.55 8.43 8.46 2crwA9 GLY 9 HA2 0.11 0.12 0.64 -0.51 4.01 4.36 2crwA9 GLY 9 HA3 0.13 0.04 0.32 -0.51 4.01 3.99 2crwA9 ASP 10 H 0.10 0.08 0.15 -0.55 8.40 8.18 2crwA9 ASP 10 HA 0.07 0.08 0.69 -0.75 4.63 4.71 2crwA9 ASP 10 HB2 -0.01 0.00 0.05 -0.04 2.71 2.71 2crwA9 ASP 10 HB3 -0.07 0.11 0.09 -0.04 2.70 2.79 2crwA9 PRO 11 HA -0.21 0.05 0.44 -0.51 4.44 4.21 2crwA9 PRO 11 HB2 -0.84 0.05 -0.08 -0.04 2.28 1.36 2crwA9 PRO 11 HB3 -3.32 0.03 0.06 -0.04 2.02 -1.25 2crwA9 PRO 11 HG2 -0.52 0.21 -0.04 -0.04 2.03 1.64 2crwA9 PRO 11 HG3 -1.25 -0.11 -0.14 -0.04 2.03 0.50 2crwA9 PRO 11 HD2 -0.39 0.17 0.27 -0.04 3.68 3.69 2crwA9 PRO 11 HD3 -1.47 0.04 0.25 -0.04 3.65 2.43 2crwA9 SER 12 H -0.08 0.06 0.18 -0.55 8.46 8.07 2crwA9 SER 12 HA -0.05 0.27 0.70 -0.75 4.49 4.66 2crwA9 SER 12 HB2 0.00 -0.09 0.12 -0.04 3.95 3.95 2crwA9 SER 12 HB3 -0.01 -0.08 0.18 -0.04 3.93 3.98 2crwA9 LYS 13 H -0.02 0.19 0.19 -0.55 8.42 8.22 2crwA9 LYS 13 HA -0.03 0.15 0.42 -0.75 4.32 4.10 2crwA9 LYS 13 HB2 -0.01 0.09 0.19 -0.04 1.87 2.09 2crwA9 LYS 13 HB3 -0.01 -0.09 0.20 -0.04 1.79 1.84 2crwA9 LYS 13 HG2 -0.02 -0.03 -0.31 -0.04 1.46 1.07 2crwA9 LYS 13 HG3 -0.02 0.11 0.01 -0.04 1.46 1.52 2crwA9 LYS 13 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.67 2crwA9 LYS 13 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.57 2crwA9 LYS 13 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.91 2crwA9 LYS 13 HE3 -0.02 0.12 0.01 -0.04 2.99 3.05 2crwA9 GLN 14 H -0.02 0.10 -0.05 -0.55 8.47 7.96 2crwA9 GLN 14 HA -0.01 0.10 0.35 -0.75 4.36 4.04 2crwA9 GLN 14 HB2 0.00 -0.06 0.07 -0.04 2.15 2.12 2crwA9 GLN 14 HB3 -0.00 0.07 0.01 -0.04 2.02 2.05 2crwA9 GLN 14 HG2 -0.01 0.03 0.06 -0.04 2.40 2.44 2crwA9 GLN 14 HG3 -0.00 -0.05 0.09 -0.04 2.39 2.39 2crwA9 GLN 14 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.94 2crwA9 GLN 14 HE22 -0.00 0.04 0.01 -0.04 7.69 7.70 2crwA9 ASP 15 H -0.02 0.02 -0.29 -0.55 8.40 7.57 2crwA9 ASP 15 HA 0.03 0.05 0.36 -0.75 4.63 4.31 2crwA9 ASP 15 HB2 -0.13 0.12 0.12 -0.04 2.71 2.77 2crwA9 ASP 15 HB3 0.08 0.06 0.04 -0.04 2.70 2.84 2crwA9 ILE 16 H -0.11 0.55 -0.24 -0.55 8.25 7.90 2crwA9 ILE 16 HA -0.21 -0.03 0.34 -0.75 4.18 3.53 2crwA9 ILE 16 HB -0.08 0.17 0.11 -0.04 1.89 2.05 2crwA9 ILE 16 HG12 -0.16 -0.09 -0.16 -0.04 1.49 1.04 2crwA9 ILE 16 HG13 -0.22 0.08 -0.12 -0.04 1.21 0.91 2crwA9 ILE 16 HG23 -0.27 -0.02 -0.10 -0.04 0.93 0.50 2crwA9 ILE 16 HD13 -0.01 -0.04 -0.30 -0.04 0.88 0.49 2crwA9 LEU 17 H -0.03 0.62 -0.10 -0.55 8.37 8.32 2crwA9 LEU 17 HA 0.07 0.01 0.33 -0.75 4.35 4.01 2crwA9 LEU 17 HB2 -0.01 0.25 0.20 -0.04 1.64 2.04 2crwA9 LEU 17 HB3 0.00 -0.08 0.02 -0.04 1.64 1.55 2crwA9 LEU 17 HG -0.02 0.17 -0.05 -0.04 1.64 1.70 2crwA9 LEU 17 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.79 2crwA9 LEU 17 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.84 2crwA9 THR 18 H -0.02 0.43 -0.45 -0.55 8.28 7.69 2crwA9 THR 18 HA 0.00 0.00 0.42 -0.75 4.39 4.06 2crwA9 THR 18 HB -0.01 0.28 0.23 -0.04 4.32 4.79 2crwA9 THR 18 HG23 -0.04 -0.02 -0.13 -0.04 1.22 0.99 2crwA9 ILE 19 H -0.04 0.36 0.06 -0.55 8.25 8.08 2crwA9 ILE 19 HA 0.05 -0.01 0.29 -0.75 4.18 3.76 2crwA9 ILE 19 HB -0.40 0.15 0.08 -0.04 1.89 1.68 2crwA9 ILE 19 HG12 0.06 -0.07 -0.06 -0.04 1.49 1.38 2crwA9 ILE 19 HG13 0.19 -0.03 0.04 -0.04 1.21 1.37 2crwA9 ILE 19 HG23 -0.36 -0.03 -0.18 -0.04 0.93 0.33 2crwA9 ILE 19 HD13 0.05 0.03 0.02 -0.04 0.88 0.93 2crwA9 PHE 20 H -0.09 0.33 -0.80 -0.55 8.34 7.23 2crwA9 PHE 20 HA 0.07 0.06 0.60 -0.75 4.62 4.59 2crwA9 PHE 20 HB2 -0.10 0.14 0.09 -0.04 3.15 3.25 2crwA9 PHE 20 HB3 -0.01 -0.07 -0.05 -0.04 3.06 2.89 2crwA9 PHE 20 HD2 -0.06 0.02 -0.11 -0.04 7.28 7.09 2crwA9 PHE 20 HE2 -0.84 -0.00 -0.09 -0.04 7.38 6.42 2crwA9 PHE 20 HZ -2.66 -0.01 -0.10 -0.04 7.32 4.51 2crwA9 LYS 21 H 0.12 0.75 0.25 -0.55 8.42 8.99 2crwA9 LYS 21 HA 0.04 -0.08 0.35 -0.75 4.32 3.88 2crwA9 LYS 21 HB2 0.01 -0.08 0.08 -0.04 1.87 1.84 2crwA9 LYS 21 HB3 0.03 0.25 0.21 -0.04 1.79 2.24 2crwA9 LYS 21 HG2 0.02 0.11 0.15 -0.04 1.46 1.69 2crwA9 LYS 21 HG3 0.01 -0.00 -0.41 -0.04 1.46 1.03 2crwA9 LYS 21 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 2crwA9 LYS 21 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 2crwA9 LYS 21 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.85 2crwA9 LYS 21 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 2crwA9 ARG 22 H 0.06 0.63 -0.45 -0.55 8.46 8.15 2crwA9 ARG 22 HA 0.04 -0.00 0.35 -0.75 4.34 3.97 2crwA9 ARG 22 HB2 0.05 -0.07 -0.04 -0.04 1.90 1.80 2crwA9 ARG 22 HB3 0.10 0.15 -0.05 -0.04 1.80 1.96 2crwA9 ARG 22 HG2 0.17 -0.02 -0.07 -0.04 1.67 1.70 2crwA9 ARG 22 HG3 0.11 0.03 -0.23 -0.04 1.67 1.54 2crwA9 ARG 22 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 2crwA9 ARG 22 HD3 0.09 -0.01 -0.02 -0.04 3.22 3.24 2crwA9 LEU 23 H 0.14 0.39 -0.20 -0.55 8.37 8.15 2crwA9 LEU 23 HA 0.13 0.06 0.63 -0.75 4.35 4.42 2crwA9 LEU 23 HB2 0.38 0.01 0.21 -0.04 1.64 2.19 2crwA9 LEU 23 HB3 0.35 -0.09 0.01 -0.04 1.64 1.87 2crwA9 LEU 23 HG 0.15 0.09 0.06 -0.04 1.64 1.89 2crwA9 LEU 23 HD13 0.17 0.07 -0.32 -0.04 0.93 0.80 2crwA9 LEU 23 HD23 0.14 0.01 0.01 -0.04 0.89 1.01 2crwA9 ARG 24 H 0.12 0.60 0.07 -0.55 8.46 8.70 2crwA9 ARG 24 HA -0.23 -0.05 0.09 -0.75 4.34 3.39 2crwA9 ARG 24 HB2 -0.02 0.05 -0.05 -0.04 1.90 1.84 2crwA9 ARG 24 HB3 -0.10 -0.03 -0.11 -0.04 1.80 1.51 2crwA9 ARG 24 HG2 -0.37 -0.02 -0.09 -0.04 1.67 1.15 2crwA9 ARG 24 HG3 -0.09 0.03 -0.09 -0.04 1.67 1.48 2crwA9 ARG 24 HD2 -0.17 -0.03 -0.12 -0.04 3.22 2.85 2crwA9 ARG 24 HD3 -0.01 -0.00 -0.22 -0.04 3.22 2.94 2crwA9 SER 25 H 0.01 0.40 -0.49 -0.55 8.46 7.84 2crwA9 SER 25 HA -0.01 -0.08 0.29 -0.75 4.49 3.94 2crwA9 SER 25 HB2 0.01 -0.11 0.02 -0.04 3.95 3.83 2crwA9 SER 25 HB3 0.01 0.11 0.10 -0.04 3.93 4.11 2crwA9 VAL 26 H 0.04 0.54 -0.20 -0.55 8.24 8.07 2crwA9 VAL 26 HA 0.03 0.05 0.47 -0.75 4.13 3.93 2crwA9 VAL 26 HB 0.07 -0.11 0.14 -0.04 2.12 2.18 2crwA9 VAL 26 HG13 0.06 -0.06 0.06 -0.04 0.97 1.00 2crwA9 VAL 26 HG23 0.07 0.07 0.17 -0.04 0.95 1.23 2crwA9 PRO 27 HA -0.00 0.14 0.46 -0.51 4.44 4.52 2crwA9 PRO 27 HB2 0.01 0.01 0.13 -0.04 2.28 2.39 2crwA9 PRO 27 HB3 0.01 0.06 0.17 -0.04 2.02 2.21 2crwA9 PRO 27 HG2 0.03 0.00 0.03 -0.04 2.03 2.05 2crwA9 PRO 27 HG3 0.02 0.05 0.11 -0.04 2.03 2.16 2crwA9 PRO 27 HD2 0.03 0.05 0.26 -0.04 3.68 3.98 2crwA9 PRO 27 HD3 0.02 0.23 0.27 -0.04 3.65 4.13 2crwA9 THR 28 H 0.05 0.05 -0.79 -0.55 8.28 7.04 2crwA9 THR 28 HA 0.06 0.27 0.88 -0.75 4.39 4.84 2crwA9 THR 28 HB 0.11 -0.10 0.17 -0.04 4.32 4.46 2crwA9 THR 28 HG23 0.06 0.01 -0.13 -0.04 1.22 1.12 2crwA9 ASN 29 H 0.03 0.41 -0.06 -0.55 8.53 8.37 2crwA9 ASN 29 HA 0.23 0.11 0.93 -0.75 4.76 5.27 2crwA9 ASN 29 HB2 0.07 0.32 -0.10 -0.04 2.88 3.13 2crwA9 ASN 29 HB3 0.06 -0.04 -0.22 -0.04 2.79 2.54 2crwA9 ASN 29 HD21 0.17 0.17 0.04 -0.04 7.03 7.37 2crwA9 ASN 29 HD22 0.20 0.07 0.05 -0.04 7.74 8.01 2crwA9 LYS 30 H -0.07 0.31 0.08 -0.55 8.42 8.18 2crwA9 LYS 30 HA -0.31 0.05 0.55 -0.75 4.32 3.86 2crwA9 LYS 30 HB2 -0.10 -0.20 0.19 -0.04 1.87 1.72 2crwA9 LYS 30 HB3 -0.11 0.43 0.13 -0.04 1.79 2.20 2crwA9 LYS 30 HG2 -0.04 0.05 0.10 -0.04 1.46 1.53 2crwA9 LYS 30 HG3 -0.04 -0.06 -0.20 -0.04 1.46 1.12 2crwA9 LYS 30 HD2 -0.02 -0.06 -0.00 -0.04 1.69 1.57 2crwA9 LYS 30 HD3 -0.04 -0.13 0.00 -0.04 1.68 1.47 2crwA9 LYS 30 HE2 -0.04 -0.12 -0.08 -0.04 2.99 2.70 2crwA9 LYS 30 HE3 -0.03 0.32 -0.40 -0.04 2.99 2.84 2crwA9 VAL 31 H -0.04 0.07 -1.01 -0.55 8.24 6.71 2crwA9 VAL 31 HA -0.01 0.35 0.43 -0.75 4.13 4.15 2crwA9 VAL 31 HB 0.01 -0.05 -0.09 -0.04 2.12 1.95 2crwA9 VAL 31 HG13 -0.01 0.04 -0.28 -0.04 0.97 0.68 2crwA9 VAL 31 HG23 0.02 -0.03 -0.17 -0.04 0.95 0.73 2crwA9 CYS 32 H 0.04 0.63 -0.24 -0.55 8.50 8.38 2crwA9 CYS 32 HA 0.20 0.20 0.08 -0.75 4.58 4.30 2crwA9 CYS 32 HB2 0.10 0.09 -0.12 -0.04 2.97 3.00 2crwA9 CYS 32 HB3 0.06 -0.39 0.20 -0.04 2.97 2.79 2crwA9 PHE 33 H 0.32 0.43 0.33 -0.55 8.34 8.88 2crwA9 PHE 33 HA 0.06 0.16 0.35 -0.75 4.62 4.44 2crwA9 PHE 33 HB2 0.10 -0.01 0.23 -0.04 3.15 3.42 2crwA9 PHE 33 HB3 0.07 -0.04 0.19 -0.04 3.06 3.24 2crwA9 PHE 33 HD2 0.05 -0.07 -0.16 -0.04 7.28 7.05 2crwA9 PHE 33 HE2 -0.08 -0.05 -0.07 -0.04 7.38 7.15 2crwA9 PHE 33 HZ -0.34 -0.00 -0.08 -0.04 7.32 6.85 2crwA9 ASP 34 H 0.24 -0.02 -0.37 -0.55 8.40 7.71 2crwA9 ASP 34 HA -0.04 0.12 0.36 -0.75 4.63 4.32 2crwA9 ASP 34 HB2 0.18 -0.04 0.07 -0.04 2.71 2.88 2crwA9 ASP 34 HB3 0.06 -0.22 0.11 -0.04 2.70 2.61 2crwA9 CYS 35 H 0.01 -0.21 -0.01 -0.55 8.50 7.75 2crwA9 CYS 35 HA -0.06 0.28 0.84 -0.75 4.58 4.88 2crwA9 CYS 35 HB2 -0.02 0.09 -0.01 -0.04 2.97 2.99 2crwA9 CYS 35 HB3 -0.02 -0.00 0.01 -0.04 2.97 2.92 2crwA9 GLY 36 H 0.01 -0.33 0.13 -0.55 8.43 7.69 2crwA9 GLY 36 HA2 0.01 0.19 -0.23 -0.51 4.01 3.47 2crwA9 GLY 36 HA3 -0.02 0.25 0.77 -0.51 4.01 4.50 2crwA9 ALA 37 H 0.02 -0.20 0.10 -0.55 8.40 7.77 2crwA9 ALA 37 HA 0.00 0.07 0.35 -0.75 4.34 4.02 2crwA9 ALA 37 HB3 0.03 -0.02 0.06 -0.04 1.41 1.44 2crwA9 LYS 38 H -0.00 0.04 0.21 -0.55 8.42 8.11 2crwA9 LYS 38 HA -0.03 0.45 0.67 -0.75 4.32 4.65 2crwA9 LYS 38 HB2 -0.01 -0.09 0.13 -0.04 1.87 1.86 2crwA9 LYS 38 HB3 -0.03 0.03 0.09 -0.04 1.79 1.84 2crwA9 LYS 38 HG2 -0.02 0.14 0.08 -0.04 1.46 1.61 2crwA9 LYS 38 HG3 -0.01 -0.08 0.11 -0.04 1.46 1.44 2crwA9 LYS 38 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 2crwA9 LYS 38 HD3 -0.02 0.04 0.03 -0.04 1.68 1.69 2crwA9 LYS 38 HE2 -0.01 0.06 0.01 -0.04 2.99 3.01 2crwA9 LYS 38 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.92 2crwA9 ASN 39 H -0.07 0.51 0.29 -0.55 8.53 8.71 2crwA9 ASN 39 HA -0.11 0.05 0.31 -0.75 4.76 4.26 2crwA9 ASN 39 HB2 -0.02 0.19 0.07 -0.04 2.88 3.08 2crwA9 ASN 39 HB3 -0.05 -0.09 0.19 -0.04 2.79 2.81 2crwA9 ASN 39 HD21 -0.02 0.03 -0.24 -0.04 7.03 6.75 2crwA9 ASN 39 HD22 -0.03 0.02 -0.06 -0.04 7.74 7.63 2crwA9 PRO 40 HA 0.11 -0.12 0.28 -0.51 4.44 4.20 2crwA9 PRO 40 HB2 0.22 0.10 -0.08 -0.04 2.28 2.49 2crwA9 PRO 40 HB3 0.10 -0.19 -0.22 -0.04 2.02 1.67 2crwA9 PRO 40 HG2 -0.25 0.14 -0.07 -0.04 2.03 1.81 2crwA9 PRO 40 HG3 -0.02 -0.08 -0.50 -0.04 2.03 1.39 2crwA9 PRO 40 HD2 -0.21 0.06 0.02 -0.04 3.68 3.51 2crwA9 PRO 40 HD3 -0.06 0.41 -0.15 -0.04 3.65 3.82 2crwA9 SER 41 H 0.06 0.39 0.34 -0.55 8.46 8.71 2crwA9 SER 41 HA -0.11 0.05 0.32 -0.75 4.49 4.00 2crwA9 SER 41 HB2 -0.06 0.17 0.24 -0.04 3.95 4.27 2crwA9 SER 41 HB3 -0.20 -0.14 0.21 -0.04 3.93 3.76 2crwA9 TRP 42 H 0.30 -0.08 -0.04 -0.55 7.97 7.61 2crwA9 TRP 42 HA 0.09 -0.03 0.21 -0.75 4.62 4.14 2crwA9 TRP 42 HB2 0.04 0.04 -0.40 -0.04 3.23 2.87 2crwA9 TRP 42 HB3 0.03 -0.01 -0.18 -0.04 3.23 3.03 2crwA9 TRP 42 HD1 0.02 -0.09 0.06 -0.04 7.22 7.17 2crwA9 TRP 42 HE1 0.01 0.03 0.06 -0.04 10.20 10.26 2crwA9 TRP 42 HE3 0.02 -0.02 -0.17 -0.04 7.59 7.39 2crwA9 TRP 42 HZ2 0.01 0.04 -0.01 -0.04 7.44 7.44 2crwA9 TRP 42 HZ3 -0.01 0.07 -0.11 -0.04 7.13 7.03 2crwA9 TRP 42 HH2 -0.00 0.06 -0.04 -0.04 7.19 7.17 2crwA9 ALA 43 H 0.34 0.06 0.14 -0.55 8.40 8.39 2crwA9 ALA 43 HA 0.12 -0.02 0.81 -0.75 4.34 4.49 2crwA9 ALA 43 HB3 0.10 0.07 -0.05 -0.04 1.41 1.50 2crwA9 SER 44 H -0.01 0.51 0.09 -0.55 8.46 8.50 2crwA9 SER 44 HA 0.07 0.33 0.74 -0.75 4.49 4.87 2crwA9 SER 44 HB2 -0.30 -0.01 -0.12 -0.04 3.95 3.49 2crwA9 SER 44 HB3 -0.18 -0.00 0.05 -0.04 3.93 3.75 2crwA9 ILE 45 H 0.10 0.49 0.22 -0.55 8.25 8.51 2crwA9 ILE 45 HA 0.15 0.12 0.30 -0.75 4.18 3.99 2crwA9 ILE 45 HB -0.05 -0.08 0.13 -0.04 1.89 1.86 2crwA9 ILE 45 HG12 -0.43 0.12 0.02 -0.04 1.49 1.16 2crwA9 ILE 45 HG13 -0.15 0.05 0.05 -0.04 1.21 1.12 2crwA9 ILE 45 HG23 -0.04 0.03 -0.05 -0.04 0.93 0.83 2crwA9 ILE 45 HD13 -0.66 -0.03 -0.07 -0.04 0.88 0.08 2crwA9 THR 46 H 0.07 0.06 -0.09 -0.55 8.28 7.77 2crwA9 THR 46 HA -0.03 0.09 0.34 -0.75 4.39 4.03 2crwA9 THR 46 HB 0.12 -0.17 0.12 -0.04 4.32 4.36 2crwA9 THR 46 HG23 -0.34 0.04 -0.02 -0.04 1.22 0.86 2crwA9 TYR 47 H 0.21 -0.00 -0.24 -0.55 8.29 7.70 2crwA9 TYR 47 HA 0.16 0.18 0.64 -0.75 4.56 4.79 2crwA9 TYR 47 HB2 -0.13 -0.10 0.02 -0.04 3.06 2.81 2crwA9 TYR 47 HB3 -0.26 0.01 0.11 -0.04 2.98 2.80 2crwA9 TYR 47 HD2 -0.14 -0.05 0.02 -0.04 7.15 6.94 2crwA9 TYR 47 HE2 0.10 0.07 0.02 -0.04 6.85 7.00 2crwA9 GLY 48 H 0.09 0.22 -0.63 -0.55 8.43 7.56 2crwA9 GLY 48 HA2 0.05 -0.08 0.17 -0.51 4.01 3.65 2crwA9 GLY 48 HA3 0.07 0.14 0.28 -0.51 4.01 3.99 2crwA9 VAL 49 H -0.01 0.19 -0.28 -0.55 8.24 7.59 2crwA9 VAL 49 HA -0.04 0.22 0.80 -0.75 4.13 4.36 2crwA9 VAL 49 HB -0.08 -0.11 0.05 -0.04 2.12 1.94 2crwA9 VAL 49 HG13 -0.30 0.10 -0.07 -0.04 0.97 0.66 2crwA9 VAL 49 HG23 -0.18 -0.05 -0.15 -0.04 0.95 0.52 2crwA9 PHE 50 H 0.22 0.15 0.17 -0.55 8.34 8.34 2crwA9 PHE 50 HA 0.10 0.24 0.97 -0.75 4.62 5.18 2crwA9 PHE 50 HB2 0.10 -0.06 0.10 -0.04 3.15 3.25 2crwA9 PHE 50 HB3 0.07 0.06 -0.04 -0.04 3.06 3.11 2crwA9 PHE 50 HD2 0.05 0.11 0.07 -0.04 7.28 7.47 2crwA9 PHE 50 HE2 -0.08 -0.03 -0.06 -0.04 7.38 7.16 2crwA9 PHE 50 HZ 0.27 -0.05 -0.05 -0.04 7.32 7.46 2crwA9 LEU 51 H 0.25 0.83 0.15 -0.55 8.37 9.05 2crwA9 LEU 51 HA 0.14 0.01 0.87 -0.75 4.35 4.62 2crwA9 LEU 51 HB2 0.08 0.01 -0.27 -0.04 1.64 1.42 2crwA9 LEU 51 HB3 0.01 -0.18 -0.02 -0.04 1.64 1.40 2crwA9 LEU 51 HG -0.07 0.00 -0.58 -0.04 1.64 0.95 2crwA9 LEU 51 HD13 -0.55 0.01 -0.23 -0.04 0.93 0.12 2crwA9 LEU 51 HD23 0.03 0.03 -0.15 -0.04 0.89 0.75 2crwA9 CYS 52 H 0.05 0.04 0.16 -0.55 8.50 8.20 2crwA9 CYS 52 HA 0.20 0.28 0.90 -0.75 4.58 5.20 2crwA9 CYS 52 HB2 0.05 0.08 0.10 -0.04 2.97 3.16 2crwA9 CYS 52 HB3 0.07 0.11 0.03 -0.04 2.97 3.13 2crwA9 ILE 53 H 0.17 0.24 0.14 -0.55 8.25 8.25 2crwA9 ILE 53 HA -1.31 0.06 0.28 -0.75 4.18 2.45 2crwA9 ILE 53 HB 0.31 0.03 0.15 -0.04 1.89 2.34 2crwA9 ILE 53 HG12 0.02 0.06 -0.05 -0.04 1.49 1.47 2crwA9 ILE 53 HG13 -0.21 0.04 -0.23 -0.04 1.21 0.77 2crwA9 ILE 53 HG23 0.02 0.02 0.03 -0.04 0.93 0.95 2crwA9 ILE 53 HD13 0.24 0.01 0.01 -0.04 0.88 1.09 2crwA9 ASP 54 H -0.09 0.00 -0.40 -0.55 8.40 7.36 2crwA9 ASP 54 HA -0.13 0.14 0.39 -0.75 4.63 4.28 2crwA9 ASP 54 HB2 -0.05 0.03 0.08 -0.04 2.71 2.74 2crwA9 ASP 54 HB3 -0.05 -0.19 0.13 -0.04 2.70 2.55 2crwA9 CYS 55 H -0.06 -0.00 0.02 -0.55 8.50 7.91 2crwA9 CYS 55 HA -0.02 0.10 0.39 -0.75 4.58 4.29 2crwA9 CYS 55 HB2 0.01 -0.26 0.21 -0.04 2.97 2.89 2crwA9 CYS 55 HB3 0.07 0.08 0.02 -0.04 2.97 3.09 2crwA9 SER 56 H -0.14 0.39 -0.11 -0.55 8.46 8.06 2crwA9 SER 56 HA -0.10 -0.03 0.13 -0.75 4.49 3.74 2crwA9 SER 56 HB2 -0.29 -0.02 -0.21 -0.04 3.95 3.39 2crwA9 SER 56 HB3 -0.14 -0.11 -0.41 -0.04 3.93 3.23 2crwA9 GLY 57 H -0.31 0.38 -0.86 -0.55 8.43 7.10 2crwA9 GLY 57 HA2 -0.27 -0.03 0.35 -0.51 4.01 3.55 2crwA9 GLY 57 HA3 -0.20 0.13 0.33 -0.51 4.01 3.76 2crwA9 SER 58 H -0.07 0.56 0.06 -0.55 8.46 8.46 2crwA9 SER 58 HA -0.06 0.03 0.37 -0.75 4.49 4.08 2crwA9 SER 58 HB2 0.02 0.10 0.14 -0.04 3.95 4.16 2crwA9 SER 58 HB3 -0.05 -0.08 -0.06 -0.04 3.93 3.70 2crwA9 HIS 59 H 0.10 0.23 -0.29 -0.55 8.41 7.90 2crwA9 HIS 59 HA -0.13 0.01 0.30 -0.75 4.63 4.06 2crwA9 HIS 59 HB2 -0.11 0.09 -0.00 -0.04 3.26 3.20 2crwA9 HIS 59 HB3 -0.12 0.08 -0.17 -0.04 3.20 2.94 2crwA9 HIS 59 HD2 -0.07 -0.04 -0.17 -0.04 6.97 6.65 2crwA9 HIS 59 HE1 -1.89 0.05 -0.08 -0.04 7.75 5.80 2crwA9 ARG 60 H -0.04 0.47 -0.26 -0.55 8.46 8.07 2crwA9 ARG 60 HA -0.09 -0.01 0.33 -0.75 4.34 3.81 2crwA9 ARG 60 HB2 -0.11 0.27 0.17 -0.04 1.90 2.19 2crwA9 ARG 60 HB3 -0.08 -0.05 0.00 -0.04 1.80 1.62 2crwA9 ARG 60 HG2 -0.05 -0.08 0.00 -0.04 1.67 1.50 2crwA9 ARG 60 HG3 -0.12 0.19 -0.05 -0.04 1.67 1.64 2crwA9 ARG 60 HD2 -0.25 -0.10 -0.13 -0.04 3.22 2.70 2crwA9 ARG 60 HD3 -0.20 0.03 -0.04 -0.04 3.22 2.97 2crwA9 SER 61 H -0.07 0.40 -0.34 -0.55 8.46 7.90 2crwA9 SER 61 HA -0.06 0.02 0.42 -0.75 4.49 4.11 2crwA9 SER 61 HB2 -0.05 -0.04 0.08 -0.04 3.95 3.90 2crwA9 SER 61 HB3 -0.06 0.12 0.13 -0.04 3.93 4.08 2crwA9 LEU 62 H -0.09 0.33 -0.15 -0.55 8.37 7.90 2crwA9 LEU 62 HA -0.06 -0.03 0.34 -0.75 4.35 3.84 2crwA9 LEU 62 HB2 -0.13 0.21 0.14 -0.04 1.64 1.82 2crwA9 LEU 62 HB3 -0.10 -0.06 -0.02 -0.04 1.64 1.42 2crwA9 LEU 62 HG -0.18 0.13 0.00 -0.04 1.64 1.56 2crwA9 LEU 62 HD13 -0.38 -0.03 -0.10 -0.04 0.93 0.38 2crwA9 LEU 62 HD23 -0.06 -0.00 -0.07 -0.04 0.89 0.71 2crwA9 GLY 63 H -0.16 0.35 -0.30 -0.55 8.43 7.77 2crwA9 GLY 63 HA2 -0.20 0.08 0.33 -0.51 4.01 3.71 2crwA9 GLY 63 HA3 -0.68 0.14 0.78 -0.51 4.01 3.74 2crwA9 VAL 64 H -0.14 0.24 0.12 -0.55 8.24 7.91 2crwA9 VAL 64 HA -0.19 0.06 0.20 -0.75 4.13 3.44 2crwA9 VAL 64 HB 0.23 0.01 0.04 -0.04 2.12 2.36 2crwA9 VAL 64 HG13 -0.22 0.01 0.11 -0.04 0.97 0.83 2crwA9 VAL 64 HG23 0.18 0.03 -0.06 -0.04 0.95 1.05 2crwA9 HIS 65 H -0.30 -0.03 -0.74 -0.55 8.41 6.79 2crwA9 HIS 65 HA 0.08 0.09 0.44 -0.75 4.63 4.49 2crwA9 HIS 65 HB2 0.04 0.05 -0.08 -0.04 3.26 3.24 2crwA9 HIS 65 HB3 0.04 -0.01 0.00 -0.04 3.20 3.19 2crwA9 HIS 65 HD2 0.03 0.05 -0.10 -0.04 6.97 6.91 2crwA9 HIS 65 HE1 0.01 0.04 0.07 -0.04 7.75 7.83 2crwA9 LEU 66 H -0.58 0.12 -0.12 -0.55 8.37 7.24 2crwA9 LEU 66 HA 0.08 0.06 0.39 -0.75 4.35 4.12 2crwA9 LEU 66 HB2 -0.21 0.04 -0.11 -0.04 1.64 1.31 2crwA9 LEU 66 HB3 -0.02 -0.04 -0.15 -0.04 1.64 1.39 2crwA9 LEU 66 HG 0.14 -0.03 -0.06 -0.04 1.64 1.65 2crwA9 LEU 66 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 2crwA9 LEU 66 HD23 0.11 -0.01 -0.10 -0.04 0.89 0.85 2crwA9 SER 67 H -0.06 0.57 -0.26 -0.55 8.46 8.16 2crwA9 SER 67 HA 0.14 0.03 0.52 -0.75 4.49 4.42 2crwA9 SER 67 HB2 0.08 0.02 -0.07 -0.04 3.95 3.94 2crwA9 SER 67 HB3 0.26 -0.10 -0.13 -0.04 3.93 3.92 2crwA9 PHE 68 H 0.18 0.10 0.03 -0.55 8.34 8.10 2crwA9 PHE 68 HA -0.02 0.07 0.66 -0.75 4.62 4.57 2crwA9 PHE 68 HB2 -0.04 0.24 0.16 -0.04 3.15 3.47 2crwA9 PHE 68 HB3 -0.09 -0.12 0.11 -0.04 3.06 2.92 2crwA9 PHE 68 HD2 -0.10 0.05 -0.15 -0.04 7.28 7.05 2crwA9 PHE 68 HE2 -0.09 -0.01 0.01 -0.04 7.38 7.26 2crwA9 PHE 68 HZ -0.06 -0.02 0.02 -0.04 7.32 7.22 2crwA9 ILE 69 H -0.30 0.17 0.19 -0.55 8.25 7.76 2crwA9 ILE 69 HA 0.16 0.31 0.89 -0.75 4.18 4.78 2crwA9 ILE 69 HB 0.23 -0.01 -0.08 -0.04 1.89 2.00 2crwA9 ILE 69 HG12 -0.06 0.07 -0.05 -0.04 1.49 1.41 2crwA9 ILE 69 HG13 0.01 0.04 -0.11 -0.04 1.21 1.11 2crwA9 ILE 69 HG23 0.39 -0.05 -0.15 -0.04 0.93 1.08 2crwA9 ILE 69 HD13 0.02 0.06 -0.39 -0.04 0.88 0.53 2crwA9 ARG 70 H 0.28 0.22 0.16 -0.55 8.46 8.57 2crwA9 ARG 70 HA 0.08 -0.01 0.54 -0.75 4.34 4.20 2crwA9 ARG 70 HB2 -0.36 0.02 -0.09 -0.04 1.90 1.43 2crwA9 ARG 70 HB3 -0.01 0.07 -0.05 -0.04 1.80 1.76 2crwA9 ARG 70 HG2 0.13 0.05 0.24 -0.04 1.67 2.05 2crwA9 ARG 70 HG3 0.17 -0.03 -0.37 -0.04 1.67 1.40 2crwA9 ARG 70 HD2 -0.80 -0.05 -0.09 -0.04 3.22 2.24 2crwA9 ARG 70 HD3 -0.34 -0.04 -0.10 -0.04 3.22 2.71 2crwA9 SER 71 H -0.15 0.09 0.10 -0.55 8.46 7.95 2crwA9 SER 71 HA -0.39 0.02 0.24 -0.75 4.49 3.60 2crwA9 SER 71 HB2 -0.24 -0.02 0.14 -0.04 3.95 3.78 2crwA9 SER 71 HB3 -0.31 -0.18 0.06 -0.04 3.93 3.46 2crwA9 THR 72 H -0.25 -0.07 0.10 -0.55 8.28 7.50 2crwA9 THR 72 HA -0.35 0.29 0.81 -0.75 4.39 4.38 2crwA9 THR 72 HB -0.88 0.00 -0.04 -0.04 4.32 3.36 2crwA9 THR 72 HG23 -1.46 0.10 -0.05 -0.04 1.22 -0.22 2crwA9 GLU 73 H -0.21 -0.14 0.12 -0.55 8.60 7.82 2crwA9 GLU 73 HA -0.11 0.21 0.54 -0.75 4.29 4.18 2crwA9 GLU 73 HB2 -0.11 -0.09 0.07 -0.04 2.09 1.91 2crwA9 GLU 73 HB3 -0.08 0.07 0.04 -0.04 1.99 1.98 2crwA9 GLU 73 HG2 -0.15 0.06 -0.04 -0.04 2.34 2.18 2crwA9 GLU 73 HG3 -0.14 -0.12 0.11 -0.04 2.34 2.14 2crwA9 LEU 74 H -0.15 -0.15 -0.09 -0.55 8.37 7.43 2crwA9 LEU 74 HA -0.06 0.19 0.52 -0.75 4.35 4.25 2crwA9 LEU 74 HB2 -0.15 -0.20 0.12 -0.04 1.64 1.37 2crwA9 LEU 74 HB3 -0.07 0.08 -0.00 -0.04 1.64 1.60 2crwA9 LEU 74 HG -0.14 -0.11 0.03 -0.04 1.64 1.39 2crwA9 LEU 74 HD13 -0.19 -0.01 0.03 -0.04 0.93 0.72 2crwA9 LEU 74 HD23 -0.05 0.03 -0.03 -0.04 0.89 0.80 2crwA9 ASP 75 H -0.08 -0.12 -0.13 -0.55 8.40 7.52 2crwA9 ASP 75 HA 0.03 0.01 0.34 -0.75 4.63 4.26 2crwA9 ASP 75 HB2 0.01 -0.19 0.10 -0.04 2.71 2.59 2crwA9 ASP 75 HB3 0.27 0.39 -0.03 -0.04 2.70 3.29 2crwA9 SER 76 H 0.06 0.11 0.10 -0.55 8.46 8.19 2crwA9 SER 76 HA 0.09 0.26 0.77 -0.75 4.49 4.86 2crwA9 SER 76 HB2 0.02 -0.03 0.11 -0.04 3.95 4.00 2crwA9 SER 76 HB3 0.00 -0.13 0.19 -0.04 3.93 3.95 2crwA9 ASN 77 H 0.20 0.09 -0.22 -0.55 8.53 8.05 2crwA9 ASN 77 HA 0.03 0.33 0.86 -0.75 4.76 5.22 2crwA9 ASN 77 HB2 0.03 -0.07 -0.04 -0.04 2.88 2.75 2crwA9 ASN 77 HB3 0.02 -0.02 0.11 -0.04 2.79 2.85 2crwA9 ASN 77 HD21 0.00 0.05 0.01 -0.04 7.03 7.05 2crwA9 ASN 77 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 2crwA9 TRP 78 H 0.31 0.12 -0.35 -0.55 7.97 7.50 2crwA9 TRP 78 HA -0.05 0.05 0.38 -0.75 4.62 4.25 2crwA9 TRP 78 HB2 -0.08 0.02 -0.09 -0.04 3.23 3.03 2crwA9 TRP 78 HB3 -0.10 0.03 -0.18 -0.04 3.23 2.94 2crwA9 TRP 78 HD1 0.03 -0.20 -0.26 -0.04 7.22 6.74 2crwA9 TRP 78 HE1 0.05 0.30 -0.24 -0.04 10.20 10.27 2crwA9 TRP 78 HE3 -0.06 -0.06 -0.41 -0.04 7.59 7.02 2crwA9 TRP 78 HZ2 0.13 0.27 0.01 -0.04 7.44 7.81 2crwA9 TRP 78 HZ3 0.00 0.26 -0.01 -0.04 7.13 7.34 2crwA9 TRP 78 HH2 0.14 -0.05 -0.13 -0.04 7.19 7.12 2crwA9 SER 79 H -0.03 0.11 0.09 -0.55 8.46 8.08 2crwA9 SER 79 HA -0.06 0.24 0.78 -0.75 4.49 4.69 2crwA9 SER 79 HB2 -0.05 0.01 0.14 -0.04 3.95 4.01 2crwA9 SER 79 HB3 0.09 -0.13 0.02 -0.04 3.93 3.87 2crwA9 TRP 80 H 0.02 0.26 0.15 -0.55 7.97 7.86 2crwA9 TRP 80 HA 0.08 0.10 0.29 -0.75 4.62 4.33 2crwA9 TRP 80 HB2 0.09 -0.04 0.11 -0.04 3.23 3.34 2crwA9 TRP 80 HB3 0.08 0.07 -0.09 -0.04 3.23 3.26 2crwA9 TRP 80 HD1 0.05 0.05 0.07 -0.04 7.22 7.35 2crwA9 TRP 80 HE1 0.04 0.22 -0.12 -0.04 10.20 10.30 2crwA9 TRP 80 HE3 0.07 -0.06 -0.05 -0.04 7.59 7.52 2crwA9 TRP 80 HZ2 0.03 -0.01 -0.00 -0.04 7.44 7.41 2crwA9 TRP 80 HZ3 0.06 -0.03 -0.06 -0.04 7.13 7.06 2crwA9 TRP 80 HH2 0.02 -0.05 0.07 -0.04 7.19 7.19 2crwA9 PHE 81 H 0.38 0.08 -0.25 -0.55 8.34 7.99 2crwA9 PHE 81 HA 0.10 0.16 0.43 -0.75 4.62 4.55 2crwA9 PHE 81 HB2 0.06 0.03 0.04 -0.04 3.15 3.25 2crwA9 PHE 81 HB3 0.03 -0.07 0.02 -0.04 3.06 3.01 2crwA9 PHE 81 HD2 -0.01 -0.03 -0.14 -0.04 7.28 7.06 2crwA9 PHE 81 HE2 -0.03 0.04 -0.11 -0.04 7.38 7.24 2crwA9 PHE 81 HZ -0.03 0.06 0.11 -0.04 7.32 7.41 2crwA9 GLN 82 H 0.19 -0.00 -0.21 -0.55 8.47 7.90 2crwA9 GLN 82 HA -0.04 0.09 0.32 -0.75 4.36 3.97 2crwA9 GLN 82 HB2 -0.02 -0.09 0.13 -0.04 2.15 2.13 2crwA9 GLN 82 HB3 -0.25 0.02 0.06 -0.04 2.02 1.80 2crwA9 GLN 82 HG2 -0.03 0.06 -0.00 -0.04 2.40 2.39 2crwA9 GLN 82 HG3 -0.04 -0.06 0.05 -0.04 2.39 2.30 2crwA9 GLN 82 HE21 -0.36 -0.16 0.06 -0.04 6.97 6.47 2crwA9 GLN 82 HE22 -0.63 0.05 -0.01 -0.04 7.69 7.06 2crwA9 LEU 83 H 0.14 0.34 -0.77 -0.55 8.37 7.54 2crwA9 LEU 83 HA 0.11 0.07 0.48 -0.75 4.35 4.26 2crwA9 LEU 83 HB2 0.14 0.26 0.14 -0.04 1.64 2.13 2crwA9 LEU 83 HB3 -0.03 -0.03 -0.06 -0.04 1.64 1.48 2crwA9 LEU 83 HG 0.18 -0.03 -0.33 -0.04 1.64 1.42 2crwA9 LEU 83 HD13 -0.23 -0.01 -0.26 -0.04 0.93 0.39 2crwA9 LEU 83 HD23 -0.43 -0.01 -0.09 -0.04 0.89 0.32 2crwA9 ARG 84 H 0.03 0.49 0.11 -0.55 8.46 8.53 2crwA9 ARG 84 HA -0.08 -0.01 0.38 -0.75 4.34 3.88 2crwA9 ARG 84 HB2 -0.20 0.13 0.16 -0.04 1.90 1.94 2crwA9 ARG 84 HB3 -0.19 -0.05 0.12 -0.04 1.80 1.63 2crwA9 ARG 84 HG2 0.07 0.27 0.17 -0.04 1.67 2.15 2crwA9 ARG 84 HG3 -0.05 -0.03 -0.09 -0.04 1.67 1.47 2crwA9 ARG 84 HD2 -0.15 -0.03 0.02 -0.04 3.22 3.02 2crwA9 ARG 84 HD3 0.13 -0.09 0.01 -0.04 3.22 3.22 2crwA9 CYS 85 H -0.20 0.34 -0.58 -0.55 8.50 7.51 2crwA9 CYS 85 HA -0.20 0.04 0.24 -0.75 4.58 3.91 2crwA9 CYS 85 HB2 -0.08 0.10 -0.05 -0.04 2.97 2.90 2crwA9 CYS 85 HB3 -0.09 0.13 -0.07 -0.04 2.97 2.89 2crwA9 MET 86 H -0.01 0.47 -0.35 -0.55 8.47 8.04 2crwA9 MET 86 HA 0.00 0.03 0.44 -0.75 4.52 4.24 2crwA9 MET 86 HB2 -0.14 0.06 0.05 -0.04 2.15 2.08 2crwA9 MET 86 HB3 -0.06 -0.06 -0.06 -0.04 2.03 1.82 2crwA9 MET 86 HG2 0.21 0.23 0.16 -0.04 2.63 3.19 2crwA9 MET 86 HG3 -0.08 -0.08 -0.03 -0.04 2.56 2.34 2crwA9 MET 86 HE3 -0.21 0.04 -0.31 -0.04 2.10 1.58 2crwA9 GLN 87 H -0.05 0.21 -0.13 -0.55 8.47 7.96 2crwA9 GLN 87 HA 0.06 0.05 0.42 -0.75 4.36 4.14 2crwA9 GLN 87 HB2 -0.05 -0.02 0.18 -0.04 2.15 2.23 2crwA9 GLN 87 HB3 0.05 -0.02 -0.00 -0.04 2.02 2.02 2crwA9 GLN 87 HG2 0.09 0.09 0.06 -0.04 2.40 2.59 2crwA9 GLN 87 HG3 -0.02 -0.01 0.02 -0.04 2.39 2.35 2crwA9 GLN 87 HE21 0.41 -0.05 -0.01 -0.04 6.97 7.27 2crwA9 GLN 87 HE22 -0.04 0.01 0.04 -0.04 7.69 7.66 2crwA9 VAL 88 H -0.08 0.64 0.07 -0.55 8.24 8.32 2crwA9 VAL 88 HA -0.06 -0.04 0.30 -0.75 4.13 3.58 2crwA9 VAL 88 HB -0.10 -0.10 -0.03 -0.04 2.12 1.85 2crwA9 VAL 88 HG13 -0.17 0.04 -0.11 -0.04 0.97 0.70 2crwA9 VAL 88 HG23 -0.13 0.00 -0.22 -0.04 0.95 0.56 2crwA9 GLY 89 H 0.00 0.03 -1.41 -0.55 8.43 6.51 2crwA9 GLY 89 HA2 0.04 0.03 0.83 -0.51 4.01 4.40 2crwA9 GLY 89 HA3 0.09 0.05 0.36 -0.51 4.01 4.00 2crwA9 GLY 90 H 0.12 0.40 0.31 -0.55 8.43 8.72 2crwA9 GLY 90 HA2 0.16 0.04 0.47 -0.51 4.01 4.18 2crwA9 GLY 90 HA3 0.16 0.11 0.97 -0.51 4.01 4.74 2crwA9 ASN 91 H 0.24 0.17 0.20 -0.55 8.53 8.59 2crwA9 ASN 91 HA 0.21 0.06 0.64 -0.75 4.76 4.91 2crwA9 ASN 91 HB2 0.25 0.05 0.35 -0.04 2.88 3.48 2crwA9 ASN 91 HB3 0.40 -0.02 0.19 -0.04 2.79 3.32 2crwA9 ASN 91 HD21 0.23 0.18 0.13 -0.04 7.03 7.53 2crwA9 ASN 91 HD22 0.34 -0.09 0.05 -0.04 7.74 8.00 2crwA9 ALA 92 H 0.21 0.18 0.12 -0.55 8.40 8.36 2crwA9 ALA 92 HA 0.21 0.05 0.36 -0.75 4.34 4.20 2crwA9 ALA 92 HB3 0.14 0.03 0.07 -0.04 1.41 1.61 2crwA9 SER 93 H 0.21 0.12 -0.42 -0.55 8.46 7.82 2crwA9 SER 93 HA 0.24 0.01 0.28 -0.75 4.49 4.26 2crwA9 SER 93 HB2 0.33 0.15 -0.21 -0.04 3.95 4.18 2crwA9 SER 93 HB3 0.29 0.00 -0.06 -0.04 3.93 4.12 2crwA9 ALA 94 H 0.25 0.42 -0.26 -0.55 8.40 8.27 2crwA9 ALA 94 HA 0.35 -0.01 0.53 -0.75 4.34 4.45 2crwA9 ALA 94 HB3 -0.26 0.03 0.12 -0.04 1.41 1.26 2crwA9 SER 95 H 0.42 0.52 0.03 -0.55 8.46 8.88 2crwA9 SER 95 HA 0.41 -0.04 0.34 -0.75 4.49 4.45 2crwA9 SER 95 HB2 0.33 -0.01 0.05 -0.04 3.95 4.27 2crwA9 SER 95 HB3 0.22 0.06 0.12 -0.04 3.93 4.28 2crwA9 SER 96 H 0.31 0.58 -0.49 -0.55 8.46 8.30 2crwA9 SER 96 HA 0.25 0.07 0.73 -0.75 4.49 4.78 2crwA9 SER 96 HB2 0.22 0.11 0.06 -0.04 3.95 4.30 2crwA9 SER 96 HB3 0.16 -0.05 -0.00 -0.04 3.93 4.00 2crwA9 PHE 97 H 0.44 0.65 0.18 -0.55 8.34 9.05 2crwA9 PHE 97 HA 0.14 -0.02 0.38 -0.75 4.62 4.37 2crwA9 PHE 97 HB2 0.29 0.15 0.17 -0.04 3.15 3.71 2crwA9 PHE 97 HB3 0.33 -0.07 0.25 -0.04 3.06 3.53 2crwA9 PHE 97 HD2 -0.04 0.01 -0.31 -0.04 7.28 6.90 2crwA9 PHE 97 HE2 -0.04 0.06 -0.04 -0.04 7.38 7.32 2crwA9 PHE 97 HZ -0.01 -0.05 -0.21 -0.04 7.32 7.01 2crwA9 PHE 98 H 0.66 0.68 -0.08 -0.55 8.34 9.05 2crwA9 PHE 98 HA 0.39 -0.06 0.33 -0.75 4.62 4.52 2crwA9 PHE 98 HB2 0.20 0.17 0.04 -0.04 3.15 3.52 2crwA9 PHE 98 HB3 0.14 0.08 0.01 -0.04 3.06 3.25 2crwA9 PHE 98 HD2 0.07 0.10 -0.00 -0.04 7.28 7.40 2crwA9 PHE 98 HE2 -0.17 0.09 -0.03 -0.04 7.38 7.23 2crwA9 PHE 98 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.18 2crwA9 HIS 99 H 0.42 0.29 -0.29 -0.55 8.41 8.29 2crwA9 HIS 99 HA 0.13 -0.11 0.34 -0.75 4.63 4.24 2crwA9 HIS 99 HB2 0.13 0.07 0.17 -0.04 3.26 3.60 2crwA9 HIS 99 HB3 0.11 0.09 0.17 -0.04 3.20 3.53 2crwA9 HIS 99 HD2 0.06 -0.09 -0.01 -0.04 6.97 6.89 2crwA9 HIS 99 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.69 2crwA9 GLN 100 H 0.13 0.76 -0.02 -0.55 8.47 8.79 2crwA9 GLN 100 HA -0.12 -0.05 0.30 -0.75 4.36 3.73 2crwA9 GLN 100 HB2 -0.14 0.24 0.17 -0.04 2.15 2.39 2crwA9 GLN 100 HB3 -0.18 -0.05 -0.03 -0.04 2.02 1.72 2crwA9 GLN 100 HG2 -0.00 0.02 -0.02 -0.04 2.40 2.36 2crwA9 GLN 100 HG3 -0.08 -0.04 -0.03 -0.04 2.39 2.19 2crwA9 GLN 100 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 2crwA9 GLN 100 HE22 -0.04 -0.03 -0.00 -0.04 7.69 7.58 2crwA9 HIS 101 H 0.07 0.34 -0.41 -0.55 8.41 7.87 2crwA9 HIS 101 HA -0.06 0.02 0.52 -0.75 4.63 4.36 2crwA9 HIS 101 HB2 -0.08 0.04 0.12 -0.04 3.26 3.30 2crwA9 HIS 101 HB3 0.05 -0.07 0.16 -0.04 3.20 3.30 2crwA9 HIS 101 HD2 0.00 0.08 -0.00 -0.04 6.97 7.00 2crwA9 HIS 101 HE1 0.04 -0.04 -0.08 -0.04 7.75 7.63 2crwA9 GLY 102 H 0.18 0.32 0.19 -0.55 8.43 8.58 2crwA9 GLY 102 HA2 0.14 0.06 0.30 -0.51 4.01 4.00 2crwA9 GLY 102 HA3 0.08 0.17 0.96 -0.51 4.01 4.71 2crwA9 CYS 103 H 0.18 0.37 0.10 -0.55 8.50 8.60 2crwA9 CYS 103 HA 0.05 0.18 0.94 -0.75 4.58 5.01 2crwA9 CYS 103 HB2 0.01 -0.01 -0.02 -0.04 2.97 2.91 2crwA9 CYS 103 HB3 0.27 0.03 0.21 -0.04 2.97 3.44 2crwA9 SER 104 H 0.05 0.29 -0.09 -0.55 8.46 8.16 2crwA9 SER 104 HA -0.01 0.14 0.91 -0.75 4.49 4.77 2crwA9 SER 104 HB2 0.02 0.05 0.11 -0.04 3.95 4.08 2crwA9 SER 104 HB3 -0.04 0.01 0.09 -0.04 3.93 3.95 2crwA9 THR 105 H -0.05 0.17 -0.05 -0.55 8.28 7.80 2crwA9 THR 105 HA -0.03 0.30 0.77 -0.75 4.39 4.67 2crwA9 THR 105 HB -0.02 0.06 -0.08 -0.04 4.32 4.25 2crwA9 THR 105 HG23 -0.06 -0.08 -0.19 -0.04 1.22 0.85 2crwA9 ASN 106 H -0.09 0.07 -0.18 -0.55 8.53 7.78 2crwA9 ASN 106 HA -0.12 0.07 0.30 -0.75 4.76 4.26 2crwA9 ASN 106 HB2 -0.07 0.03 -0.09 -0.04 2.88 2.70 2crwA9 ASN 106 HB3 -0.06 0.10 -0.02 -0.04 2.79 2.77 2crwA9 ASN 106 HD21 -0.09 0.00 0.03 -0.04 7.03 6.93 2crwA9 ASN 106 HD22 -0.09 0.03 0.03 -0.04 7.74 7.68 2crwA9 ASP 107 H -0.13 -0.05 -0.34 -0.55 8.40 7.33 2crwA9 ASP 107 HA -0.06 0.29 0.82 -0.75 4.63 4.93 2crwA9 ASP 107 HB2 -0.06 -0.01 -0.09 -0.04 2.71 2.51 2crwA9 ASP 107 HB3 -0.05 -0.39 0.15 -0.04 2.70 2.37 2crwA9 THR 108 H -0.04 0.08 0.20 -0.55 8.28 7.97 2crwA9 THR 108 HA -0.00 0.25 0.91 -0.75 4.39 4.79 2crwA9 THR 108 HB -0.02 0.03 0.02 -0.04 4.32 4.31 2crwA9 THR 108 HG23 -0.13 0.01 -0.17 -0.04 1.22 0.90 2crwA9 ASN 109 H -0.02 0.03 0.18 -0.55 8.53 8.17 2crwA9 ASN 109 HA 0.00 0.25 0.59 -0.75 4.76 4.84 2crwA9 ASN 109 HB2 -0.02 0.04 0.08 -0.04 2.88 2.93 2crwA9 ASN 109 HB3 -0.01 -0.02 0.07 -0.04 2.79 2.79 2crwA9 ASN 109 HD21 -0.02 -0.00 0.02 -0.04 7.03 6.99 2crwA9 ASN 109 HD22 0.00 0.06 0.04 -0.04 7.74 7.80 2crwA9 ALA 110 H -0.02 -0.22 -0.39 -0.55 8.40 7.22 2crwA9 ALA 110 HA 0.02 0.37 0.81 -0.75 4.34 4.78 2crwA9 ALA 110 HB3 -0.01 0.03 -0.08 -0.04 1.41 1.31 2crwA9 LYS 111 H -0.08 -0.08 -0.24 -0.55 8.42 7.47 2crwA9 LYS 111 HA -0.02 0.10 0.30 -0.75 4.32 3.94 2crwA9 LYS 111 HB2 -0.19 -0.21 0.00 -0.04 1.87 1.43 2crwA9 LYS 111 HB3 -0.35 0.21 -0.11 -0.04 1.79 1.50 2crwA9 LYS 111 HG2 -0.78 0.05 -0.45 -0.04 1.46 0.24 2crwA9 LYS 111 HG3 -0.38 0.04 -0.03 -0.04 1.46 1.05 2crwA9 LYS 111 HD2 -0.43 -0.12 0.03 -0.04 1.69 1.12 2crwA9 LYS 111 HD3 -0.70 0.20 0.04 -0.04 1.68 1.18 2crwA9 LYS 111 HE2 -1.97 0.02 -0.04 -0.04 2.99 0.96 2crwA9 LYS 111 HE3 -0.48 0.05 -0.03 -0.04 2.99 2.48 2crwA9 TYR 112 H -0.06 0.05 -0.35 -0.55 8.29 7.38 2crwA9 TYR 112 HA 0.17 0.11 0.51 -0.75 4.56 4.60 2crwA9 TYR 112 HB2 -0.13 0.32 0.08 -0.04 3.06 3.29 2crwA9 TYR 112 HB3 -0.01 0.06 -0.05 -0.04 2.98 2.94 2crwA9 TYR 112 HD2 -0.57 0.05 0.07 -0.04 7.15 6.66 2crwA9 TYR 112 HE2 -0.45 -0.01 -0.04 -0.04 6.85 6.31 2crwA9 ASN 113 H 0.11 -0.09 -0.68 -0.55 8.53 7.33 2crwA9 ASN 113 HA 0.13 0.15 0.47 -0.75 4.76 4.76 2crwA9 ASN 113 HB2 0.06 0.04 -0.10 -0.04 2.88 2.84 2crwA9 ASN 113 HB3 0.06 -0.01 0.15 -0.04 2.79 2.96 2crwA9 ASN 113 HD21 0.05 -0.01 0.01 -0.04 7.03 7.03 2crwA9 ASN 113 HD22 0.07 0.00 0.03 -0.04 7.74 7.80 2crwA9 SER 114 H 0.15 0.03 -1.15 -0.55 8.46 6.95 2crwA9 SER 114 HA 0.06 0.21 0.73 -0.75 4.49 4.74 2crwA9 SER 114 HB2 0.04 -0.11 0.14 -0.04 3.95 3.98 2crwA9 SER 114 HB3 0.07 0.23 0.02 -0.04 3.93 4.21 2crwA9 ARG 115 H 0.03 0.15 0.13 -0.55 8.46 8.21 2crwA9 ARG 115 HA 0.08 0.16 0.53 -0.75 4.34 4.37 2crwA9 ARG 115 HB2 0.05 0.05 0.10 -0.04 1.90 2.06 2crwA9 ARG 115 HB3 -0.02 -0.03 0.13 -0.04 1.80 1.84 2crwA9 ARG 115 HG2 0.18 0.05 -0.03 -0.04 1.67 1.82 2crwA9 ARG 115 HG3 0.19 -0.02 -0.19 -0.04 1.67 1.61 2crwA9 ARG 115 HD2 0.09 0.02 -0.01 -0.04 3.22 3.29 2crwA9 ARG 115 HD3 0.08 -0.01 0.05 -0.04 3.22 3.30 2crwA9 ALA 116 H -0.03 0.09 0.03 -0.55 8.40 7.94 2crwA9 ALA 116 HA 0.38 0.10 0.33 -0.75 4.34 4.39 2crwA9 ALA 116 HB3 0.06 0.04 0.10 -0.04 1.41 1.57 2crwA9 ALA 117 H 0.12 0.06 -0.39 -0.55 8.40 7.64 2crwA9 ALA 117 HA -0.31 0.01 0.35 -0.75 4.34 3.63 2crwA9 ALA 117 HB3 0.53 0.14 0.14 -0.04 1.41 2.18 2crwA9 GLN 118 H 0.14 0.30 -0.24 -0.55 8.47 8.14 2crwA9 GLN 118 HA 0.04 0.01 0.38 -0.75 4.36 4.04 2crwA9 GLN 118 HB2 0.09 0.08 0.21 -0.04 2.15 2.49 2crwA9 GLN 118 HB3 0.06 -0.06 0.02 -0.04 2.02 2.00 2crwA9 GLN 118 HG2 0.13 0.19 0.14 -0.04 2.40 2.81 2crwA9 GLN 118 HG3 0.09 -0.05 0.04 -0.04 2.39 2.42 2crwA9 GLN 118 HE21 0.06 -0.02 -0.02 -0.04 6.97 6.95 2crwA9 GLN 118 HE22 0.06 -0.02 -0.01 -0.04 7.69 7.67 2crwA9 LEU 119 H 0.12 0.51 -0.07 -0.55 8.37 8.38 2crwA9 LEU 119 HA 0.08 -0.05 0.31 -0.75 4.35 3.94 2crwA9 LEU 119 HB2 0.47 0.18 0.06 -0.04 1.64 2.31 2crwA9 LEU 119 HB3 0.33 -0.04 0.03 -0.04 1.64 1.92 2crwA9 LEU 119 HG 0.20 0.20 -0.01 -0.04 1.64 1.99 2crwA9 LEU 119 HD13 0.23 -0.03 -0.07 -0.04 0.93 1.03 2crwA9 LEU 119 HD23 0.09 -0.02 0.01 -0.04 0.89 0.93 2crwA9 TYR 120 H -0.12 0.36 -0.65 -0.55 8.29 7.33 2crwA9 TYR 120 HA -0.75 -0.01 0.46 -0.75 4.56 3.51 2crwA9 TYR 120 HB2 -1.07 -0.01 0.12 -0.04 3.06 2.05 2crwA9 TYR 120 HB3 -0.31 0.08 0.24 -0.04 2.98 2.95 2crwA9 TYR 120 HD2 -0.74 0.01 -0.13 -0.04 7.15 6.25 2crwA9 TYR 120 HE2 0.01 0.05 -0.26 -0.04 6.85 6.60 2crwA9 ARG 121 H -0.16 0.42 0.16 -0.55 8.46 8.32 2crwA9 ARG 121 HA -0.21 0.19 0.36 -0.75 4.34 3.92 2crwA9 ARG 121 HB2 -0.14 -0.02 0.19 -0.04 1.90 1.89 2crwA9 ARG 121 HB3 -0.20 -0.04 0.04 -0.04 1.80 1.57 2crwA9 ARG 121 HG2 -1.29 -0.09 -0.04 -0.04 1.67 0.20 2crwA9 ARG 121 HG3 -0.49 0.19 0.07 -0.04 1.67 1.40 2crwA9 ARG 121 HD2 -0.17 0.12 0.07 -0.04 3.22 3.19 2crwA9 ARG 121 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 2crwA9 GLU 122 H -0.07 0.41 -0.17 -0.55 8.60 8.22 2crwA9 GLU 122 HA -0.03 -0.04 0.36 -0.75 4.29 3.83 2crwA9 GLU 122 HB2 -0.02 0.12 0.06 -0.04 2.09 2.20 2crwA9 GLU 122 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.88 2crwA9 GLU 122 HG2 -0.02 0.05 -0.00 -0.04 2.34 2.33 2crwA9 GLU 122 HG3 0.01 -0.03 -0.06 -0.04 2.34 2.22 2crwA9 LYS 123 H -0.11 0.47 -0.12 -0.55 8.42 8.11 2crwA9 LYS 123 HA -0.07 -0.09 0.41 -0.75 4.32 3.81 2crwA9 LYS 123 HB2 -0.08 0.01 0.21 -0.04 1.87 1.97 2crwA9 LYS 123 HB3 -0.38 0.23 0.30 -0.04 1.79 1.90 2crwA9 LYS 123 HG2 -0.26 0.04 -0.19 -0.04 1.46 1.02 2crwA9 LYS 123 HG3 -0.09 -0.12 0.05 -0.04 1.46 1.26 2crwA9 LYS 123 HD2 -0.04 0.02 0.02 -0.04 1.69 1.65 2crwA9 LYS 123 HD3 -0.08 0.01 -0.00 -0.04 1.68 1.57 2crwA9 LYS 123 HE2 0.03 -0.02 0.04 -0.04 2.99 3.00 2crwA9 LYS 123 HE3 0.15 -0.01 0.01 -0.04 2.99 3.09 2crwA9 ILE 124 H -0.25 0.69 -0.11 -0.55 8.25 8.03 2crwA9 ILE 124 HA -0.17 -0.02 0.33 -0.75 4.18 3.57 2crwA9 ILE 124 HB -0.09 0.29 0.24 -0.04 1.89 2.29 2crwA9 ILE 124 HG12 -0.37 0.01 -0.02 -0.04 1.49 1.06 2crwA9 ILE 124 HG13 0.13 0.04 -0.07 -0.04 1.21 1.26 2crwA9 ILE 124 HG23 -0.10 -0.01 -0.14 -0.04 0.93 0.65 2crwA9 ILE 124 HD13 -0.11 -0.02 -0.09 -0.04 0.88 0.62 2crwA9 LYS 125 H -0.04 0.56 -0.08 -0.55 8.42 8.30 2crwA9 LYS 125 HA 0.18 -0.06 0.33 -0.75 4.32 4.02 2crwA9 LYS 125 HB2 0.13 -0.04 0.10 -0.04 1.87 2.02 2crwA9 LYS 125 HB3 0.05 0.27 0.20 -0.04 1.79 2.28 2crwA9 LYS 125 HG2 0.15 -0.00 -0.33 -0.04 1.46 1.24 2crwA9 LYS 125 HG3 0.25 -0.08 0.00 -0.04 1.46 1.60 2crwA9 LYS 125 HD2 0.02 0.04 -0.02 -0.04 1.69 1.69 2crwA9 LYS 125 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.54 2crwA9 LYS 125 HE2 0.04 0.05 -0.01 -0.04 2.99 3.04 2crwA9 LYS 125 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2crwA9 SER 126 H -0.01 0.52 -0.28 -0.55 8.46 8.15 2crwA9 SER 126 HA 0.04 -0.00 0.52 -0.75 4.49 4.30 2crwA9 SER 126 HB2 -0.03 0.18 0.25 -0.04 3.95 4.31 2crwA9 SER 126 HB3 -0.01 -0.07 0.04 -0.04 3.93 3.85 2crwA9 LEU 127 H -0.06 0.74 0.17 -0.55 8.37 8.67 2crwA9 LEU 127 HA -0.07 -0.03 0.43 -0.75 4.35 3.93 2crwA9 LEU 127 HB2 -0.11 0.11 0.06 -0.04 1.64 1.65 2crwA9 LEU 127 HB3 -0.09 -0.03 0.11 -0.04 1.64 1.59 2crwA9 LEU 127 HG -0.09 0.17 0.09 -0.04 1.64 1.77 2crwA9 LEU 127 HD13 -0.13 0.03 -0.06 -0.04 0.93 0.73 2crwA9 LEU 127 HD23 -0.05 -0.03 0.05 -0.04 0.89 0.81 2crwA9 ALA 128 H -0.12 0.76 -0.40 -0.55 8.40 8.09 2crwA9 ALA 128 HA -0.22 -0.02 0.33 -0.75 4.34 3.68 2crwA9 ALA 128 HB3 -0.66 0.05 -0.03 -0.04 1.41 0.73 2crwA9 SER 129 H 0.04 0.54 -0.41 -0.55 8.46 8.08 2crwA9 SER 129 HA 0.23 -0.03 0.58 -0.75 4.49 4.51 2crwA9 SER 129 HB2 0.06 0.20 0.21 -0.04 3.95 4.38 2crwA9 SER 129 HB3 0.07 -0.11 0.10 -0.04 3.93 3.94 2crwA9 GLN 130 H -0.04 0.40 -0.14 -0.55 8.47 8.15 2crwA9 GLN 130 HA -0.04 0.03 0.40 -0.75 4.36 3.99 2crwA9 GLN 130 HB2 -0.07 -0.03 0.07 -0.04 2.15 2.09 2crwA9 GLN 130 HB3 -0.06 0.06 0.16 -0.04 2.02 2.14 2crwA9 GLN 130 HG2 -0.14 0.24 0.19 -0.04 2.40 2.65 2crwA9 GLN 130 HG3 -0.16 -0.02 -0.31 -0.04 2.39 1.86 2crwA9 GLN 130 HE21 -0.16 0.01 0.04 -0.04 6.97 6.82 2crwA9 GLN 130 HE22 -0.09 -0.02 0.03 -0.04 7.69 7.57 2crwA9 ALA 131 H -0.16 0.33 -0.15 -0.55 8.40 7.87 2crwA9 ALA 131 HA -0.33 0.07 0.45 -0.75 4.34 3.77 2crwA9 ALA 131 HB3 -0.48 0.02 0.07 -0.04 1.41 0.98 2crwA9 THR 132 H -0.06 0.24 -0.44 -0.55 8.28 7.47 2crwA9 THR 132 HA 0.01 0.02 0.48 -0.75 4.39 4.14 2crwA9 THR 132 HB 0.15 -0.03 0.24 -0.04 4.32 4.63 2crwA9 THR 132 HG23 0.15 -0.06 -0.12 -0.04 1.22 1.15 2crwA9 ARG 133 H 0.03 0.51 0.11 -0.55 8.46 8.56 2crwA9 ARG 133 HA -0.01 -0.05 0.23 -0.75 4.34 3.77 2crwA9 ARG 133 HB2 -0.02 0.05 0.10 -0.04 1.90 1.99 2crwA9 ARG 133 HB3 -0.02 -0.06 -0.02 -0.04 1.80 1.66 2crwA9 ARG 133 HG2 -0.00 -0.08 0.04 -0.04 1.67 1.59 2crwA9 ARG 133 HG3 0.03 0.00 0.21 -0.04 1.67 1.88 2crwA9 ARG 133 HD2 0.01 -0.04 -0.28 -0.04 3.22 2.87 2crwA9 ARG 133 HD3 -0.01 -0.03 -0.06 -0.04 3.22 3.08 2crwA9 LYS 134 H -0.03 0.33 -0.39 -0.55 8.42 7.77 2crwA9 LYS 134 HA -0.03 -0.07 0.31 -0.75 4.32 3.78 2crwA9 LYS 134 HB2 -0.06 0.27 0.15 -0.04 1.87 2.20 2crwA9 LYS 134 HB3 0.01 -0.05 0.10 -0.04 1.79 1.81 2crwA9 LYS 134 HG2 0.00 -0.05 0.03 -0.04 1.46 1.40 2crwA9 LYS 134 HG3 0.00 -0.03 0.02 -0.04 1.46 1.41 2crwA9 LYS 134 HD2 0.18 -0.03 -0.02 -0.04 1.69 1.77 2crwA9 LYS 134 HD3 0.10 0.08 -0.46 -0.04 1.68 1.36 2crwA9 LYS 134 HE2 0.15 -0.02 -0.07 -0.04 2.99 3.01 2crwA9 LYS 134 HE3 0.05 -0.03 -0.04 -0.04 2.99 2.93 2crwA9 HIS 135 H 0.06 0.14 -0.09 -0.55 8.41 7.97 2crwA9 HIS 135 HA -0.04 0.19 0.96 -0.75 4.63 4.98 2crwA9 HIS 135 HB2 0.01 -0.05 -0.09 -0.04 3.26 3.10 2crwA9 HIS 135 HB3 -0.03 0.13 0.04 -0.04 3.20 3.29 2crwA9 HIS 135 HD2 0.01 -0.00 -0.07 -0.04 6.97 6.85 2crwA9 HIS 135 HE1 -0.04 -0.01 -0.00 -0.04 7.75 7.65 2crwA9 GLY 136 H 0.01 0.12 0.23 -0.55 8.43 8.24 2crwA9 GLY 136 HA2 -0.15 -0.01 0.33 -0.51 4.01 3.67 2crwA9 GLY 136 HA3 -0.18 0.08 0.82 -0.51 4.01 4.23 2crwA9 THR 137 H -0.53 0.21 0.13 -0.55 8.28 7.54 2crwA9 THR 137 HA -2.93 -0.02 0.29 -0.75 4.39 0.98 2crwA9 THR 137 HB -0.24 -0.02 -0.01 -0.04 4.32 4.01 2crwA9 THR 137 HG23 -0.27 -0.02 0.05 -0.04 1.22 0.95 2crwA9 ASP 138 H -0.39 0.08 -0.83 -0.55 8.40 6.71 2crwA9 ASP 138 HA -0.29 -0.01 0.46 -0.75 4.63 4.04 2crwA9 ASP 138 HB2 -0.86 0.03 -0.05 -0.04 2.71 1.79 2crwA9 ASP 138 HB3 -1.02 -0.01 -0.08 -0.04 2.70 1.56 2crwA9 LEU 139 H -0.11 0.12 0.18 -0.55 8.37 8.02 2crwA9 LEU 139 HA 0.15 0.09 0.45 -0.75 4.35 4.28 2crwA9 LEU 139 HB2 -0.05 0.05 0.25 -0.04 1.64 1.85 2crwA9 LEU 139 HB3 -0.17 -0.11 0.17 -0.04 1.64 1.48 2crwA9 LEU 139 HG 0.24 0.09 0.08 -0.04 1.64 2.01 2crwA9 LEU 139 HD13 0.05 -0.01 0.07 -0.04 0.93 1.00 2crwA9 LEU 139 HD23 0.18 -0.01 0.03 -0.04 0.89 1.06 2crwA9 TRP 140 H 0.45 0.40 0.33 -0.55 7.97 8.60 2crwA9 TRP 140 HA -0.02 0.03 0.18 -0.75 4.62 4.05 2crwA9 TRP 140 HB2 0.01 0.01 0.07 -0.04 3.23 3.28 2crwA9 TRP 140 HB3 -0.01 0.09 0.20 -0.04 3.23 3.47 2crwA9 TRP 140 HD1 0.01 0.01 -0.14 -0.04 7.22 7.05 2crwA9 TRP 140 HE1 0.01 0.00 -0.08 -0.04 10.20 10.09 2crwA9 TRP 140 HE3 0.00 0.05 0.09 -0.04 7.59 7.69 2crwA9 TRP 140 HZ2 0.01 0.03 -0.04 -0.04 7.44 7.40 2crwA9 TRP 140 HZ3 0.04 -0.01 -0.01 -0.04 7.13 7.11 2crwA9 TRP 140 HH2 0.01 0.01 -0.03 -0.04 7.19 7.14 2crwA9 LEU 141 H -1.17 -0.10 -0.81 -0.55 8.37 5.74 2crwA9 LEU 141 HA -1.04 -0.01 0.31 -0.75 4.35 2.85 2crwA9 LEU 141 HB2 -0.61 -0.03 0.07 -0.04 1.64 1.02 2crwA9 LEU 141 HB3 -0.47 0.01 -0.04 -0.04 1.64 1.10 2crwA9 LEU 141 HG -2.49 -0.03 -0.01 -0.04 1.64 -0.93 2crwA9 LEU 141 HD13 -0.47 -0.01 -0.04 -0.04 0.93 0.37 2crwA9 LEU 141 HD23 -0.38 0.01 -0.03 -0.04 0.89 0.45 2crwA9 ASP 142 H -0.27 0.34 0.02 -0.55 8.40 7.94 2crwA9 ASP 142 HA -0.11 0.12 0.58 -0.75 4.63 4.47 2crwA9 ASP 142 HB2 -0.08 0.01 -0.01 -0.04 2.71 2.58 2crwA9 ASP 142 HB3 -0.12 0.09 -0.06 -0.04 2.70 2.57 2crwA9 SER 143 H -0.06 0.11 0.07 -0.55 8.46 8.04 2crwA9 SER 143 HA -0.07 -0.00 0.33 -0.75 4.49 4.00 2crwA9 SER 143 HB2 -0.02 0.02 0.08 -0.04 3.95 3.98 2crwA9 SER 143 HB3 -0.03 -0.03 0.11 -0.04 3.93 3.93 2crwA9 SER 144 H -0.08 0.06 0.20 -0.55 8.46 8.09 2crwA9 SER 144 HA -0.03 0.07 0.63 -0.75 4.49 4.39 2crwA9 SER 144 HB2 -0.00 0.03 0.07 -0.04 3.95 4.01 2crwA9 SER 144 HB3 -0.04 -0.02 0.17 -0.04 3.93 4.01 2crwA9 GLY 145 H -0.01 0.07 0.17 -0.55 8.43 8.10 2crwA9 GLY 145 HA2 -0.01 0.09 0.43 -0.51 4.01 4.01 2crwA9 GLY 145 HA3 -0.01 0.00 0.34 -0.51 4.01 3.84 2crwA9 PRO 146 HA 0.00 0.10 0.43 -0.51 4.44 4.46 2crwA9 PRO 146 HB2 0.00 -0.09 0.03 -0.04 2.28 2.18 2crwA9 PRO 146 HB3 0.00 0.08 0.12 -0.04 2.02 2.18 2crwA9 PRO 146 HG2 0.00 -0.01 0.08 -0.04 2.03 2.06 2crwA9 PRO 146 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 2crwA9 PRO 146 HD2 -0.00 0.07 0.23 -0.04 3.68 3.93 2crwA9 PRO 146 HD3 -0.01 0.20 0.21 -0.04 3.65 4.01 2crwA9 SER 147 H 0.01 0.15 0.08 -0.55 8.46 8.16 2crwA9 SER 147 HA 0.01 0.24 0.73 -0.75 4.49 4.72 2crwA9 SER 147 HB2 0.02 -0.01 0.13 -0.04 3.95 4.05 2crwA9 SER 147 HB3 0.02 -0.00 0.18 -0.04 3.93 4.08 2crwA9 SER 148 H 0.01 0.17 -0.58 -0.55 8.46 7.51 2crwA9 SER 148 HA 0.01 -0.02 0.34 -0.75 4.49 4.07 2crwA9 SER 148 HB2 0.00 0.05 0.06 -0.04 3.95 4.02 2crwA9 SER 148 HB3 0.00 0.03 -0.06 -0.04 3.93 3.87 2crwA9 GLY 149 H 0.01 0.10 0.13 -0.55 8.43 8.13 2crwA9 GLY 149 HA2 0.01 0.01 0.22 -0.51 4.01 3.74 2crwA9 GLY 149 HA3 0.01 0.09 0.25 -0.51 4.01 3.84