============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 7 1.000 16.392 -1.832 12.244 -99.200 -91.000 HIS 18 0.900 13.717 8.975 15.507 -99.200 -91.000 TRP 22 1.040 16.355 3.215 4.479 -99.200 -91.000 TRP6 22 1.020 16.746 5.416 5.251 -99.200 -91.000 HIS 29 0.900 11.219 -3.181 -5.431 -99.200 -91.000 TYR 33 0.840 16.285 4.214 0.294 -99.200 -91.000 TRP 37 1.040 10.602 15.466 9.686 -99.200 -91.000 TRP6 37 1.020 12.233 15.443 7.975 -99.200 -91.000 TRP 46 1.040 2.795 15.722 5.597 -99.200 -91.000 TRP6 46 1.020 3.169 13.544 6.441 -99.200 -91.000 HIS 54 0.900 25.397 7.420 -1.462 -99.200 -91.000 TYR 58 0.840 18.100 12.640 6.791 -99.200 -91.000 TYR 69 0.840 8.772 15.119 15.382 -99.200 -91.000 TYR 79 0.840 8.407 0.033 -14.822 -99.200 -91.000 HIS 81 0.900 5.000 1.893 -6.879 -99.200 -91.000 PHE 87 1.000 8.827 5.578 9.746 -99.200 -91.000 PHE 89 1.000 10.325 10.187 13.906 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1owwA4 SER 1 H 0.02 0.00 0.05 -0.55 8.46 7.98 1owwA4 SER 1 HA 0.12 -0.03 0.14 -0.75 4.49 3.96 1owwA4 SER 1 HB2 0.23 -0.04 0.03 -0.04 3.95 4.13 1owwA4 SER 1 HB3 0.23 -0.02 0.01 -0.04 3.93 4.11 1owwA4 GLY 2 H 0.15 0.31 0.14 -0.55 8.43 8.49 1owwA4 GLY 2 HA2 0.07 0.02 0.29 -0.51 4.01 3.89 1owwA4 GLY 2 HA3 0.05 0.10 0.41 -0.51 4.01 4.06 1owwA4 PRO 3 HA 0.06 -0.02 0.19 -0.51 4.44 4.16 1owwA4 PRO 3 HB2 0.05 0.02 0.07 -0.04 2.28 2.38 1owwA4 PRO 3 HB3 0.07 0.03 0.18 -0.04 2.02 2.25 1owwA4 PRO 3 HG2 0.05 0.02 0.14 -0.04 2.03 2.20 1owwA4 PRO 3 HG3 0.05 0.10 0.20 -0.04 2.03 2.34 1owwA4 PRO 3 HD2 0.04 0.12 0.25 -0.04 3.68 4.06 1owwA4 PRO 3 HD3 0.05 0.13 0.14 -0.04 3.65 3.94 1owwA4 VAL 4 H 0.06 0.05 0.16 -0.55 8.24 7.96 1owwA4 VAL 4 HA 0.09 0.14 0.60 -0.75 4.13 4.20 1owwA4 VAL 4 HB -0.01 -0.04 -0.04 -0.04 2.12 1.99 1owwA4 VAL 4 HG13 0.14 -0.00 -0.11 -0.04 0.97 0.96 1owwA4 VAL 4 HG23 0.09 0.01 -0.01 -0.04 0.95 0.99 1owwA4 GLU 5 H 0.05 0.53 0.23 -0.55 8.60 8.86 1owwA4 GLU 5 HA -0.06 0.11 0.66 -0.75 4.29 4.25 1owwA4 GLU 5 HB2 -0.07 0.02 0.25 -0.04 2.09 2.25 1owwA4 GLU 5 HB3 -0.16 -0.01 0.03 -0.04 1.99 1.81 1owwA4 GLU 5 HG2 -0.02 0.02 -0.07 -0.04 2.34 2.23 1owwA4 GLU 5 HG3 0.01 0.04 -0.00 -0.04 2.34 2.34 1owwA4 VAL 6 H -0.11 0.29 0.18 -0.55 8.24 8.05 1owwA4 VAL 6 HA -0.13 0.12 0.87 -0.75 4.13 4.23 1owwA4 VAL 6 HB -0.00 -0.07 -0.19 -0.04 2.12 1.81 1owwA4 VAL 6 HG13 -0.03 0.04 -0.04 -0.04 0.97 0.89 1owwA4 VAL 6 HG23 -0.27 0.05 -0.15 -0.04 0.95 0.53 1owwA4 PHE 7 H -0.07 0.53 0.34 -0.55 8.34 8.59 1owwA4 PHE 7 HA -0.04 0.06 0.67 -0.75 4.62 4.56 1owwA4 PHE 7 HB2 -0.05 -0.02 0.07 -0.04 3.15 3.10 1owwA4 PHE 7 HB3 -0.04 0.03 0.03 -0.04 3.06 3.03 1owwA4 PHE 7 HD2 -0.03 -0.01 -0.08 -0.04 7.28 7.12 1owwA4 PHE 7 HE2 -0.03 -0.00 -0.10 -0.04 7.38 7.22 1owwA4 PHE 7 HZ -0.02 -0.01 -0.07 -0.04 7.32 7.18 1owwA4 ILE 8 H 0.14 0.22 0.25 -0.55 8.25 8.31 1owwA4 ILE 8 HA 0.06 0.17 0.82 -0.75 4.18 4.49 1owwA4 ILE 8 HB 0.10 -0.05 0.09 -0.04 1.89 1.99 1owwA4 ILE 8 HG12 -0.13 0.05 -0.16 -0.04 1.49 1.21 1owwA4 ILE 8 HG13 -0.03 0.02 -0.15 -0.04 1.21 1.01 1owwA4 ILE 8 HG23 0.21 -0.01 0.05 -0.04 0.93 1.14 1owwA4 ILE 8 HD13 0.13 0.03 0.07 -0.04 0.88 1.07 1owwA4 THR 9 H 0.26 0.26 0.08 -0.55 8.28 8.34 1owwA4 THR 9 HA 0.06 0.09 0.86 -0.75 4.39 4.65 1owwA4 THR 9 HB -0.04 -0.05 0.10 -0.04 4.32 4.29 1owwA4 THR 9 HG23 -0.08 0.01 -0.11 -0.04 1.22 0.99 1owwA4 GLU 10 H 0.09 0.21 -0.01 -0.55 8.60 8.35 1owwA4 GLU 10 HA 0.15 0.23 0.85 -0.75 4.29 4.77 1owwA4 GLU 10 HB2 0.08 0.02 0.09 -0.04 2.09 2.23 1owwA4 GLU 10 HB3 0.09 0.01 0.16 -0.04 1.99 2.21 1owwA4 GLU 10 HG2 0.17 -0.11 -0.02 -0.04 2.34 2.33 1owwA4 GLU 10 HG3 0.14 -0.03 -0.12 -0.04 2.34 2.29 1owwA4 THR 11 H 0.06 0.06 -0.38 -0.55 8.28 7.47 1owwA4 THR 11 HA 0.03 0.17 0.66 -0.75 4.39 4.50 1owwA4 THR 11 HB 0.00 0.07 -0.04 -0.04 4.32 4.32 1owwA4 THR 11 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 1owwA4 PRO 12 HA 0.04 0.22 0.49 -0.51 4.44 4.68 1owwA4 PRO 12 HB2 0.02 -0.06 0.12 -0.04 2.28 2.32 1owwA4 PRO 12 HB3 0.02 0.02 0.01 -0.04 2.02 2.03 1owwA4 PRO 12 HG2 0.01 0.04 0.14 -0.04 2.03 2.18 1owwA4 PRO 12 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1owwA4 PRO 12 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 1owwA4 PRO 12 HD3 0.03 0.18 0.11 -0.04 3.65 3.93 1owwA4 SER 13 H 0.03 0.44 0.14 -0.55 8.46 8.52 1owwA4 SER 13 HA -0.00 0.06 0.49 -0.75 4.49 4.28 1owwA4 SER 13 HB2 -0.03 0.01 -0.05 -0.04 3.95 3.84 1owwA4 SER 13 HB3 -0.03 -0.01 0.19 -0.04 3.93 4.04 1owwA4 GLN 14 H 0.03 0.26 0.12 -0.55 8.47 8.33 1owwA4 GLN 14 HA -0.01 0.26 0.88 -0.75 4.36 4.73 1owwA4 GLN 14 HB2 0.12 -0.24 0.24 -0.04 2.15 2.22 1owwA4 GLN 14 HB3 0.07 0.02 -0.09 -0.04 2.02 1.97 1owwA4 GLN 14 HG2 0.11 -0.03 0.13 -0.04 2.40 2.57 1owwA4 GLN 14 HG3 -0.07 0.15 0.04 -0.04 2.39 2.47 1owwA4 GLN 14 HE21 -0.07 0.06 -0.10 -0.04 6.97 6.82 1owwA4 GLN 14 HE22 0.02 -0.10 -0.07 -0.04 7.69 7.50 1owwA4 PRO 15 HA 0.03 0.11 0.44 -0.51 4.44 4.51 1owwA4 PRO 15 HB2 0.01 0.05 0.04 -0.04 2.28 2.34 1owwA4 PRO 15 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 1owwA4 PRO 15 HG2 -0.01 0.02 -0.05 -0.04 2.03 1.96 1owwA4 PRO 15 HG3 -0.01 0.05 -0.02 -0.04 2.03 2.02 1owwA4 PRO 15 HD2 -0.01 0.10 0.16 -0.04 3.68 3.88 1owwA4 PRO 15 HD3 -0.01 0.14 -0.21 -0.04 3.65 3.53 1owwA4 ASN 16 H 0.01 -0.06 -0.38 -0.55 8.53 7.56 1owwA4 ASN 16 HA 0.03 0.33 0.46 -0.75 4.76 4.83 1owwA4 ASN 16 HB2 0.01 -0.05 0.08 -0.04 2.88 2.87 1owwA4 ASN 16 HB3 0.01 0.13 -0.23 -0.04 2.79 2.66 1owwA4 ASN 16 HD21 -0.03 0.01 -0.09 -0.04 7.03 6.88 1owwA4 ASN 16 HD22 -0.02 -0.08 -0.11 -0.04 7.74 7.49 1owwA4 SER 17 H -0.02 0.04 0.11 -0.55 8.46 8.05 1owwA4 SER 17 HA -0.08 0.30 0.98 -0.75 4.49 4.93 1owwA4 SER 17 HB2 -0.13 0.04 -0.19 -0.04 3.95 3.62 1owwA4 SER 17 HB3 -0.08 -0.06 -0.11 -0.04 3.93 3.63 1owwA4 HIS 18 H -0.12 0.67 0.20 -0.55 8.41 8.61 1owwA4 HIS 18 HA -0.13 0.22 0.85 -0.75 4.63 4.82 1owwA4 HIS 18 HB2 -0.09 -0.01 -0.09 -0.04 3.26 3.04 1owwA4 HIS 18 HB3 -0.38 -0.04 0.08 -0.04 3.20 2.82 1owwA4 HIS 18 HD2 0.05 0.08 0.12 -0.04 6.97 7.18 1owwA4 HIS 18 HE1 -0.37 -0.05 -0.03 -0.04 7.75 7.26 1owwA4 PRO 19 HA -0.22 0.06 0.72 -0.51 4.44 4.49 1owwA4 PRO 19 HB2 -0.19 0.04 -0.05 -0.04 2.28 2.04 1owwA4 PRO 19 HB3 -0.19 -0.00 0.09 -0.04 2.02 1.87 1owwA4 PRO 19 HG2 -0.32 0.00 0.12 -0.04 2.03 1.79 1owwA4 PRO 19 HG3 -0.20 0.04 0.07 -0.04 2.03 1.90 1owwA4 PRO 19 HD2 -0.55 0.11 0.28 -0.04 3.68 3.48 1owwA4 PRO 19 HD3 -0.24 0.19 0.10 -0.04 3.65 3.66 1owwA4 ILE 20 H -0.04 0.23 0.08 -0.55 8.25 7.96 1owwA4 ILE 20 HA -0.01 0.22 0.79 -0.75 4.18 4.44 1owwA4 ILE 20 HB 0.37 -0.10 -0.07 -0.04 1.89 2.06 1owwA4 ILE 20 HG12 -0.05 -0.01 -0.22 -0.04 1.49 1.17 1owwA4 ILE 20 HG13 0.11 -0.03 -0.15 -0.04 1.21 1.09 1owwA4 ILE 20 HG23 0.23 0.03 -0.18 -0.04 0.93 0.97 1owwA4 ILE 20 HD13 -0.30 0.03 -0.16 -0.04 0.88 0.40 1owwA4 GLN 21 H 0.15 0.39 0.19 -0.55 8.47 8.65 1owwA4 GLN 21 HA -0.19 0.13 0.80 -0.75 4.36 4.35 1owwA4 GLN 21 HB2 0.16 -0.05 0.02 -0.04 2.15 2.25 1owwA4 GLN 21 HB3 -0.01 0.08 0.10 -0.04 2.02 2.15 1owwA4 GLN 21 HG2 -0.15 0.01 0.04 -0.04 2.40 2.26 1owwA4 GLN 21 HG3 -0.09 -0.05 -0.44 -0.04 2.39 1.77 1owwA4 GLN 21 HE21 -0.14 0.01 -0.12 -0.04 6.97 6.68 1owwA4 GLN 21 HE22 -0.17 -0.01 -0.05 -0.04 7.69 7.41 1owwA4 TRP 22 H -0.43 0.64 0.35 -0.55 7.97 7.99 1owwA4 TRP 22 HA -0.19 0.14 0.84 -0.75 4.62 4.66 1owwA4 TRP 22 HB2 -0.13 -0.05 -0.16 -0.04 3.23 2.84 1owwA4 TRP 22 HB3 -0.12 -0.04 -0.27 -0.04 3.23 2.76 1owwA4 TRP 22 HD1 -0.30 -0.04 -0.36 -0.04 7.22 6.48 1owwA4 TRP 22 HE1 -2.24 0.10 -0.13 -0.04 10.20 7.89 1owwA4 TRP 22 HE3 -0.07 -0.10 -0.58 -0.04 7.59 6.80 1owwA4 TRP 22 HZ2 -0.34 0.18 -0.23 -0.04 7.44 7.01 1owwA4 TRP 22 HZ3 0.04 -0.05 -0.39 -0.04 7.13 6.68 1owwA4 TRP 22 HH2 -0.04 -0.00 -0.44 -0.04 7.19 6.67 1owwA4 ASN 23 H 0.12 0.41 0.19 -0.55 8.53 8.70 1owwA4 ASN 23 HA 0.02 0.10 0.83 -0.75 4.76 4.96 1owwA4 ASN 23 HB2 0.01 -0.04 0.09 -0.04 2.88 2.90 1owwA4 ASN 23 HB3 0.04 0.04 0.09 -0.04 2.79 2.91 1owwA4 ASN 23 HD21 -0.16 0.01 0.00 -0.04 7.03 6.84 1owwA4 ASN 23 HD22 0.08 -0.05 -0.09 -0.04 7.74 7.64 1owwA4 ALA 24 H 0.12 0.16 0.14 -0.55 8.40 8.27 1owwA4 ALA 24 HA 0.22 0.05 0.61 -0.75 4.34 4.47 1owwA4 ALA 24 HB3 0.32 0.02 0.04 -0.04 1.41 1.74 1owwA4 PRO 25 HA 0.07 0.05 0.49 -0.51 4.44 4.54 1owwA4 PRO 25 HB2 0.13 0.09 -0.05 -0.04 2.28 2.40 1owwA4 PRO 25 HB3 0.03 -0.03 0.08 -0.04 2.02 2.06 1owwA4 PRO 25 HG2 0.28 -0.01 0.01 -0.04 2.03 2.27 1owwA4 PRO 25 HG3 0.10 0.08 0.02 -0.04 2.03 2.19 1owwA4 PRO 25 HD2 0.22 0.09 0.19 -0.04 3.68 4.14 1owwA4 PRO 25 HD3 0.17 0.12 0.17 -0.04 3.65 4.08 1owwA4 GLN 26 H 0.03 0.04 0.15 -0.55 8.47 8.14 1owwA4 GLN 26 HA 0.05 0.13 0.51 -0.75 4.36 4.29 1owwA4 GLN 26 HB2 0.02 -0.02 0.15 -0.04 2.15 2.26 1owwA4 GLN 26 HB3 0.02 -0.03 0.03 -0.04 2.02 2.00 1owwA4 GLN 26 HG2 0.03 0.04 0.00 -0.04 2.40 2.43 1owwA4 GLN 26 HG3 0.03 -0.02 0.06 -0.04 2.39 2.41 1owwA4 GLN 26 HE21 0.02 0.02 0.00 -0.04 6.97 6.97 1owwA4 GLN 26 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 1owwA4 PRO 27 HA 0.03 0.08 0.46 -0.51 4.44 4.51 1owwA4 PRO 27 HB2 0.02 0.09 0.03 -0.04 2.28 2.37 1owwA4 PRO 27 HB3 0.01 -0.00 0.09 -0.04 2.02 2.07 1owwA4 PRO 27 HG2 -0.01 0.05 -0.15 -0.04 2.03 1.88 1owwA4 PRO 27 HG3 -0.03 0.03 0.01 -0.04 2.03 2.01 1owwA4 PRO 27 HD2 0.01 -0.04 0.12 -0.04 3.68 3.73 1owwA4 PRO 27 HD3 0.00 0.10 0.15 -0.04 3.65 3.87 1owwA4 SER 28 H 0.04 0.08 0.13 -0.55 8.46 8.16 1owwA4 SER 28 HA 0.08 0.13 0.54 -0.75 4.49 4.48 1owwA4 SER 28 HB2 0.04 0.00 0.01 -0.04 3.95 3.97 1owwA4 SER 28 HB3 0.04 0.03 0.11 -0.04 3.93 4.07 1owwA4 HIS 29 H 0.10 0.15 0.17 -0.55 8.41 8.28 1owwA4 HIS 29 HA 0.01 0.07 0.69 -0.75 4.63 4.64 1owwA4 HIS 29 HB2 0.01 0.07 -0.39 -0.04 3.26 2.91 1owwA4 HIS 29 HB3 0.04 0.08 -0.07 -0.04 3.20 3.20 1owwA4 HIS 29 HD2 -0.02 0.02 0.03 -0.04 6.97 6.95 1owwA4 HIS 29 HE1 0.03 -0.07 -0.01 -0.04 7.75 7.66 1owwA4 ILE 30 H 0.08 0.26 0.23 -0.55 8.25 8.27 1owwA4 ILE 30 HA -0.16 0.03 0.79 -0.75 4.18 4.09 1owwA4 ILE 30 HB 0.10 0.03 0.08 -0.04 1.89 2.05 1owwA4 ILE 30 HG12 -0.13 0.02 -0.19 -0.04 1.49 1.15 1owwA4 ILE 30 HG13 -0.28 -0.10 -0.34 -0.04 1.21 0.45 1owwA4 ILE 30 HG23 -0.15 0.05 -0.25 -0.04 0.93 0.54 1owwA4 ILE 30 HD13 0.17 0.01 -0.05 -0.04 0.88 0.98 1owwA4 SER 31 H -0.15 0.54 0.30 -0.55 8.46 8.60 1owwA4 SER 31 HA -0.05 0.14 0.87 -0.75 4.49 4.69 1owwA4 SER 31 HB2 -0.09 0.02 0.11 -0.04 3.95 3.95 1owwA4 SER 31 HB3 -0.05 -0.03 0.05 -0.04 3.93 3.86 1owwA4 LYS 32 H -0.19 0.20 0.24 -0.55 8.42 8.11 1owwA4 LYS 32 HA -0.20 0.09 0.36 -0.75 4.32 3.81 1owwA4 LYS 32 HB2 -0.12 -0.08 0.03 -0.04 1.87 1.66 1owwA4 LYS 32 HB3 -0.07 0.19 0.14 -0.04 1.79 2.01 1owwA4 LYS 32 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.36 1owwA4 LYS 32 HG3 -0.06 -0.07 0.03 -0.04 1.46 1.32 1owwA4 LYS 32 HD2 -0.02 0.05 -0.01 -0.04 1.69 1.67 1owwA4 LYS 32 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.59 1owwA4 LYS 32 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 1owwA4 LYS 32 HE3 -0.06 0.01 -0.04 -0.04 2.99 2.86 1owwA4 TYR 33 H 0.01 0.60 0.26 -0.55 8.29 8.62 1owwA4 TYR 33 HA -0.10 0.14 0.83 -0.75 4.56 4.68 1owwA4 TYR 33 HB2 -0.01 -0.05 -0.07 -0.04 3.06 2.89 1owwA4 TYR 33 HB3 -0.39 0.03 -0.03 -0.04 2.98 2.55 1owwA4 TYR 33 HD2 0.04 0.05 -0.12 -0.04 7.15 7.08 1owwA4 TYR 33 HE2 0.20 0.04 -0.10 -0.04 6.85 6.95 1owwA4 ILE 34 H -0.04 0.84 0.34 -0.55 8.25 8.85 1owwA4 ILE 34 HA -0.02 0.10 0.83 -0.75 4.18 4.33 1owwA4 ILE 34 HB -0.08 -0.06 0.10 -0.04 1.89 1.81 1owwA4 ILE 34 HG12 -0.04 0.04 0.15 -0.04 1.49 1.59 1owwA4 ILE 34 HG13 -0.06 -0.05 -0.22 -0.04 1.21 0.85 1owwA4 ILE 34 HG23 -0.08 0.03 -0.19 -0.04 0.93 0.65 1owwA4 ILE 34 HD13 -0.08 -0.01 -0.07 -0.04 0.88 0.68 1owwA4 LEU 35 H 0.02 0.48 0.19 -0.55 8.37 8.51 1owwA4 LEU 35 HA 0.07 0.25 1.05 -0.75 4.35 4.97 1owwA4 LEU 35 HB2 0.13 -0.05 0.05 -0.04 1.64 1.72 1owwA4 LEU 35 HB3 0.48 0.01 -0.11 -0.04 1.64 1.98 1owwA4 LEU 35 HG -0.22 0.00 -0.15 -0.04 1.64 1.24 1owwA4 LEU 35 HD13 0.29 -0.01 -0.18 -0.04 0.93 0.98 1owwA4 LEU 35 HD23 0.23 0.05 -0.12 -0.04 0.89 1.00 1owwA4 ARG 36 H 0.13 0.72 0.29 -0.55 8.46 9.05 1owwA4 ARG 36 HA -0.09 0.17 1.11 -0.75 4.34 4.77 1owwA4 ARG 36 HB2 -0.16 -0.05 -0.08 -0.04 1.90 1.57 1owwA4 ARG 36 HB3 -0.20 -0.03 0.07 -0.04 1.80 1.60 1owwA4 ARG 36 HG2 -0.54 -0.03 -0.20 -0.04 1.67 0.87 1owwA4 ARG 36 HG3 -0.15 0.25 -0.01 -0.04 1.67 1.72 1owwA4 ARG 36 HD2 -0.62 -0.00 -0.13 -0.04 3.22 2.43 1owwA4 ARG 36 HD3 -0.31 -0.03 -0.11 -0.04 3.22 2.73 1owwA4 TRP 37 H -0.29 0.69 0.33 -0.55 7.97 8.15 1owwA4 TRP 37 HA 0.34 0.19 1.03 -0.75 4.62 5.44 1owwA4 TRP 37 HB2 0.25 0.09 -0.00 -0.04 3.23 3.53 1owwA4 TRP 37 HB3 0.33 -0.09 -0.17 -0.04 3.23 3.25 1owwA4 TRP 37 HD1 0.16 0.01 -0.32 -0.04 7.22 7.02 1owwA4 TRP 37 HE1 0.10 0.05 -0.10 -0.04 10.20 10.21 1owwA4 TRP 37 HE3 0.20 -0.09 -0.43 -0.04 7.59 7.22 1owwA4 TRP 37 HZ2 0.13 0.05 -0.07 -0.04 7.44 7.51 1owwA4 TRP 37 HZ3 0.14 0.02 -0.10 -0.04 7.13 7.16 1owwA4 TRP 37 HH2 0.20 0.02 -0.21 -0.04 7.19 7.16 1owwA4 ARG 38 H 0.09 0.78 0.41 -0.55 8.46 9.19 1owwA4 ARG 38 HA -0.02 0.07 0.62 -0.75 4.34 4.25 1owwA4 ARG 38 HB2 -0.51 0.10 0.22 -0.04 1.90 1.68 1owwA4 ARG 38 HB3 -0.84 -0.07 0.09 -0.04 1.80 0.94 1owwA4 ARG 38 HG2 -1.74 -0.07 -0.04 -0.04 1.67 -0.22 1owwA4 ARG 38 HG3 -0.64 -0.03 -0.16 -0.04 1.67 0.80 1owwA4 ARG 38 HD2 -0.76 0.11 -0.01 -0.04 3.22 2.52 1owwA4 ARG 38 HD3 -2.24 -0.05 -0.05 -0.04 3.22 0.84 1owwA4 PRO 39 HA -0.53 0.12 0.83 -0.51 4.44 4.35 1owwA4 PRO 39 HB2 -0.22 0.04 -0.11 -0.04 2.28 1.94 1owwA4 PRO 39 HB3 -0.51 0.04 0.08 -0.04 2.02 1.59 1owwA4 PRO 39 HG2 -0.04 0.04 0.04 -0.04 2.03 2.03 1owwA4 PRO 39 HG3 0.13 0.05 0.03 -0.04 2.03 2.20 1owwA4 PRO 39 HD2 -0.12 0.11 0.26 -0.04 3.68 3.88 1owwA4 PRO 39 HD3 0.13 0.13 0.18 -0.04 3.65 4.05 1owwA4 LYS 40 H -0.30 0.46 0.25 -0.55 8.42 8.27 1owwA4 LYS 40 HA -0.21 0.05 0.54 -0.75 4.32 3.95 1owwA4 LYS 40 HB2 -0.13 0.01 0.09 -0.04 1.87 1.81 1owwA4 LYS 40 HB3 -0.15 -0.02 0.10 -0.04 1.79 1.68 1owwA4 LYS 40 HG2 -0.20 0.24 0.26 -0.04 1.46 1.72 1owwA4 LYS 40 HG3 -0.17 -0.04 0.23 -0.04 1.46 1.45 1owwA4 LYS 40 HD2 -0.10 -0.01 0.07 -0.04 1.69 1.61 1owwA4 LYS 40 HD3 -0.11 -0.05 0.12 -0.04 1.68 1.60 1owwA4 LYS 40 HE2 -0.08 0.03 0.05 -0.04 2.99 2.94 1owwA4 LYS 40 HE3 -0.07 -0.02 0.05 -0.04 2.99 2.91 1owwA4 ASN 41 H -0.24 0.37 0.19 -0.55 8.53 8.31 1owwA4 ASN 41 HA -0.12 0.12 0.68 -0.75 4.76 4.69 1owwA4 ASN 41 HB2 -0.19 0.16 0.19 -0.04 2.88 3.00 1owwA4 ASN 41 HB3 -0.11 -0.11 0.21 -0.04 2.79 2.73 1owwA4 ASN 41 HD21 -0.09 0.02 0.07 -0.04 7.03 6.98 1owwA4 ASN 41 HD22 -0.10 -0.03 -0.09 -0.04 7.74 7.49 1owwA4 SER 42 H -0.13 0.10 0.18 -0.55 8.46 8.07 1owwA4 SER 42 HA -0.09 0.21 0.79 -0.75 4.49 4.65 1owwA4 SER 42 HB2 -0.03 -0.04 0.12 -0.04 3.95 3.95 1owwA4 SER 42 HB3 -0.05 0.06 0.07 -0.04 3.93 3.96 1owwA4 VAL 43 H -0.01 0.16 0.06 -0.55 8.24 7.89 1owwA4 VAL 43 HA -0.02 0.21 0.61 -0.75 4.13 4.18 1owwA4 VAL 43 HB 0.32 0.04 0.15 -0.04 2.12 2.59 1owwA4 VAL 43 HG13 0.10 0.01 -0.08 -0.04 0.97 0.96 1owwA4 VAL 43 HG23 0.06 -0.01 0.04 -0.04 0.95 1.00 1owwA4 GLY 44 H -0.02 0.10 -0.64 -0.55 8.43 7.33 1owwA4 GLY 44 HA2 0.08 0.12 0.52 -0.51 4.01 4.22 1owwA4 GLY 44 HA3 0.03 -0.07 0.33 -0.51 4.01 3.79 1owwA4 ARG 45 H 0.04 0.08 0.12 -0.55 8.46 8.15 1owwA4 ARG 45 HA 0.15 0.15 0.82 -0.75 4.34 4.71 1owwA4 ARG 45 HB2 0.02 -0.04 0.10 -0.04 1.90 1.94 1owwA4 ARG 45 HB3 0.04 0.11 0.06 -0.04 1.80 1.97 1owwA4 ARG 45 HG2 0.03 0.05 -0.01 -0.04 1.67 1.71 1owwA4 ARG 45 HG3 0.03 -0.09 -0.04 -0.04 1.67 1.53 1owwA4 ARG 45 HD2 0.01 0.04 0.02 -0.04 3.22 3.24 1owwA4 ARG 45 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.17 1owwA4 TRP 46 H 0.23 0.17 0.15 -0.55 7.97 7.97 1owwA4 TRP 46 HA -0.13 0.16 0.82 -0.75 4.62 4.71 1owwA4 TRP 46 HB2 -0.17 -0.06 -0.10 -0.04 3.23 2.87 1owwA4 TRP 46 HB3 -0.23 0.17 0.01 -0.04 3.23 3.13 1owwA4 TRP 46 HD1 -0.08 0.01 -0.63 -0.04 7.22 6.48 1owwA4 TRP 46 HE1 -0.06 0.02 -0.19 -0.04 10.20 9.93 1owwA4 TRP 46 HE3 -0.11 0.02 -0.51 -0.04 7.59 6.94 1owwA4 TRP 46 HZ2 -0.05 -0.03 -0.09 -0.04 7.44 7.22 1owwA4 TRP 46 HZ3 -0.05 0.06 -0.27 -0.04 7.13 6.83 1owwA4 TRP 46 HH2 -0.07 -0.02 -0.15 -0.04 7.19 6.91 1owwA4 LYS 47 H -0.22 0.56 0.38 -0.55 8.42 8.59 1owwA4 LYS 47 HA -0.26 0.11 0.92 -0.75 4.32 4.34 1owwA4 LYS 47 HB2 -1.42 0.07 0.13 -0.04 1.87 0.62 1owwA4 LYS 47 HB3 -0.66 -0.00 0.08 -0.04 1.79 1.17 1owwA4 LYS 47 HG2 -0.04 0.00 0.05 -0.04 1.46 1.42 1owwA4 LYS 47 HG3 -0.08 -0.03 0.01 -0.04 1.46 1.32 1owwA4 LYS 47 HD2 0.52 0.00 -0.01 -0.04 1.69 2.16 1owwA4 LYS 47 HD3 0.36 0.01 0.02 -0.04 1.68 2.03 1owwA4 LYS 47 HE2 0.13 -0.03 0.01 -0.04 2.99 3.06 1owwA4 LYS 47 HE3 0.16 -0.03 0.00 -0.04 2.99 3.08 1owwA4 GLU 48 H -0.37 0.30 0.26 -0.55 8.60 8.25 1owwA4 GLU 48 HA -0.61 0.18 0.82 -0.75 4.29 3.93 1owwA4 GLU 48 HB2 -0.13 0.06 0.09 -0.04 2.09 2.08 1owwA4 GLU 48 HB3 -0.23 0.02 -0.04 -0.04 1.99 1.69 1owwA4 GLU 48 HG2 -0.10 -0.01 -0.17 -0.04 2.34 2.02 1owwA4 GLU 48 HG3 -0.12 -0.01 -0.11 -0.04 2.34 2.05 1owwA4 ALA 49 H 0.10 0.74 0.43 -0.55 8.40 9.12 1owwA4 ALA 49 HA 0.10 0.12 0.67 -0.75 4.34 4.48 1owwA4 ALA 49 HB3 0.24 0.01 0.03 -0.04 1.41 1.65 1owwA4 THR 50 H 0.02 0.24 0.18 -0.55 8.28 8.18 1owwA4 THR 50 HA -0.01 0.15 1.10 -0.75 4.39 4.87 1owwA4 THR 50 HB 0.01 -0.03 0.14 -0.04 4.32 4.40 1owwA4 THR 50 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.14 1owwA4 ILE 51 H 0.03 0.58 0.26 -0.55 8.25 8.57 1owwA4 ILE 51 HA 0.01 0.11 0.76 -0.75 4.18 4.31 1owwA4 ILE 51 HB 0.38 0.01 -0.02 -0.04 1.89 2.22 1owwA4 ILE 51 HG12 -0.01 -0.07 -0.28 -0.04 1.49 1.09 1owwA4 ILE 51 HG13 0.12 0.02 -0.24 -0.04 1.21 1.08 1owwA4 ILE 51 HG23 0.27 0.02 -0.04 -0.04 0.93 1.15 1owwA4 ILE 51 HD13 -0.63 -0.02 -0.27 -0.04 0.88 -0.08 1owwA4 PRO 52 HA 0.09 0.07 0.55 -0.51 4.44 4.64 1owwA4 PRO 52 HB2 -0.22 -0.09 0.09 -0.04 2.28 2.02 1owwA4 PRO 52 HB3 0.22 0.00 0.17 -0.04 2.02 2.37 1owwA4 PRO 52 HG2 0.09 0.04 0.12 -0.04 2.03 2.23 1owwA4 PRO 52 HG3 0.10 0.06 0.09 -0.04 2.03 2.24 1owwA4 PRO 52 HD2 0.04 0.10 0.29 -0.04 3.68 4.07 1owwA4 PRO 52 HD3 0.06 0.29 0.24 -0.04 3.65 4.20 1owwA4 GLY 53 H 0.14 0.09 0.16 -0.55 8.43 8.27 1owwA4 GLY 53 HA2 0.15 0.26 0.41 -0.51 4.01 4.32 1owwA4 GLY 53 HA3 0.08 -0.01 0.25 -0.51 4.01 3.82 1owwA4 HIS 54 H 0.25 -0.07 -0.16 -0.55 8.41 7.89 1owwA4 HIS 54 HA 0.09 0.18 0.58 -0.75 4.63 4.72 1owwA4 HIS 54 HB2 0.04 0.02 0.05 -0.04 3.26 3.34 1owwA4 HIS 54 HB3 0.05 -0.02 0.05 -0.04 3.20 3.24 1owwA4 HIS 54 HD2 0.02 0.01 -0.11 -0.04 6.97 6.85 1owwA4 HIS 54 HE1 0.05 0.01 0.04 -0.04 7.75 7.80 1owwA4 LEU 55 H -0.30 0.03 -0.31 -0.55 8.37 7.24 1owwA4 LEU 55 HA -0.18 0.05 0.71 -0.75 4.35 4.17 1owwA4 LEU 55 HB2 -0.09 0.08 0.11 -0.04 1.64 1.71 1owwA4 LEU 55 HB3 -0.13 0.07 0.09 -0.04 1.64 1.63 1owwA4 LEU 55 HG -0.84 -0.12 0.01 -0.04 1.64 0.65 1owwA4 LEU 55 HD13 -0.02 0.01 0.06 -0.04 0.93 0.93 1owwA4 LEU 55 HD23 -0.09 0.01 -0.05 -0.04 0.89 0.72 1owwA4 ASN 56 H -0.34 0.13 0.15 -0.55 8.53 7.93 1owwA4 ASN 56 HA -1.01 0.20 0.68 -0.75 4.76 3.89 1owwA4 ASN 56 HB2 -0.71 0.04 0.12 -0.04 2.88 2.28 1owwA4 ASN 56 HB3 -0.25 0.08 -0.09 -0.04 2.79 2.49 1owwA4 ASN 56 HD21 -0.12 0.15 0.04 -0.04 7.03 7.06 1owwA4 ASN 56 HD22 -0.13 -0.05 0.04 -0.04 7.74 7.57 1owwA4 SER 57 H -0.61 0.19 -0.03 -0.55 8.46 7.47 1owwA4 SER 57 HA -0.96 0.15 0.75 -0.75 4.49 3.67 1owwA4 SER 57 HB2 -0.23 0.11 0.16 -0.04 3.95 3.95 1owwA4 SER 57 HB3 -0.37 0.03 0.01 -0.04 3.93 3.55 1owwA4 TYR 58 H -0.00 0.75 0.36 -0.55 8.29 8.84 1owwA4 TYR 58 HA -0.01 0.12 0.53 -0.75 4.56 4.44 1owwA4 TYR 58 HB2 0.40 0.08 -0.28 -0.04 3.06 3.22 1owwA4 TYR 58 HB3 0.24 -0.01 -0.12 -0.04 2.98 3.04 1owwA4 TYR 58 HD2 0.04 0.03 -0.05 -0.04 7.15 7.13 1owwA4 TYR 58 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.76 1owwA4 THR 59 H -1.33 0.26 0.05 -0.55 8.28 6.71 1owwA4 THR 59 HA -0.30 0.12 0.58 -0.75 4.39 4.03 1owwA4 THR 59 HB -0.37 -0.02 0.07 -0.04 4.32 3.96 1owwA4 THR 59 HG23 -0.21 -0.00 -0.28 -0.04 1.22 0.68 1owwA4 ILE 60 H -0.34 0.61 0.13 -0.55 8.25 8.10 1owwA4 ILE 60 HA -0.54 0.11 0.80 -0.75 4.18 3.79 1owwA4 ILE 60 HB -0.50 0.02 0.14 -0.04 1.89 1.51 1owwA4 ILE 60 HG12 -0.42 0.01 -0.12 -0.04 1.49 0.92 1owwA4 ILE 60 HG13 -0.19 -0.05 -0.08 -0.04 1.21 0.84 1owwA4 ILE 60 HG23 -1.51 0.03 -0.17 -0.04 0.93 -0.77 1owwA4 ILE 60 HD13 -0.37 0.00 -0.15 -0.04 0.88 0.32 1owwA4 LYS 61 H -0.24 0.21 0.12 -0.55 8.42 7.96 1owwA4 LYS 61 HA -0.12 0.11 0.77 -0.75 4.32 4.32 1owwA4 LYS 61 HB2 -0.06 0.03 -0.03 -0.04 1.87 1.77 1owwA4 LYS 61 HB3 -0.06 -0.04 0.02 -0.04 1.79 1.68 1owwA4 LYS 61 HG2 -0.14 -0.04 -0.22 -0.04 1.46 1.02 1owwA4 LYS 61 HG3 -0.21 0.09 -0.22 -0.04 1.46 1.08 1owwA4 LYS 61 HD2 -0.06 -0.01 -0.06 -0.04 1.69 1.52 1owwA4 LYS 61 HD3 -0.10 -0.01 -0.08 -0.04 1.68 1.45 1owwA4 LYS 61 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1owwA4 LYS 61 HE3 -0.09 0.04 -0.02 -0.04 2.99 2.87 1owwA4 GLY 62 H -0.02 0.14 0.12 -0.55 8.43 8.12 1owwA4 GLY 62 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 1owwA4 GLY 62 HA3 0.06 0.06 0.49 -0.51 4.01 4.11 1owwA4 LEU 63 H 0.02 0.31 0.22 -0.55 8.37 8.37 1owwA4 LEU 63 HA 0.16 0.12 0.76 -0.75 4.35 4.64 1owwA4 LEU 63 HB2 0.01 0.08 -0.18 -0.04 1.64 1.51 1owwA4 LEU 63 HB3 0.06 -0.02 -0.03 -0.04 1.64 1.61 1owwA4 LEU 63 HG -0.15 -0.07 -0.56 -0.04 1.64 0.81 1owwA4 LEU 63 HD13 -0.35 -0.04 -0.15 -0.04 0.93 0.35 1owwA4 LEU 63 HD23 -0.24 0.03 -0.27 -0.04 0.89 0.37 1owwA4 LYS 64 H 0.29 0.11 0.10 -0.55 8.42 8.36 1owwA4 LYS 64 HA 0.09 0.16 0.68 -0.75 4.32 4.49 1owwA4 LYS 64 HB2 0.10 -0.06 0.02 -0.04 1.87 1.89 1owwA4 LYS 64 HB3 0.06 0.12 0.04 -0.04 1.79 1.97 1owwA4 LYS 64 HG2 0.07 0.02 -0.05 -0.04 1.46 1.46 1owwA4 LYS 64 HG3 0.12 -0.05 -0.05 -0.04 1.46 1.44 1owwA4 LYS 64 HD2 0.03 0.03 -0.01 -0.04 1.69 1.69 1owwA4 LYS 64 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 1owwA4 LYS 64 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.97 1owwA4 LYS 64 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.92 1owwA4 PRO 65 HA 0.09 0.18 0.41 -0.51 4.44 4.61 1owwA4 PRO 65 HB2 0.04 -0.06 0.05 -0.04 2.28 2.27 1owwA4 PRO 65 HB3 0.05 0.06 0.04 -0.04 2.02 2.13 1owwA4 PRO 65 HG2 0.03 -0.00 0.03 -0.04 2.03 2.05 1owwA4 PRO 65 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 1owwA4 PRO 65 HD2 0.05 0.04 0.23 -0.04 3.68 3.96 1owwA4 PRO 65 HD3 0.05 0.28 0.14 -0.04 3.65 4.09 1owwA4 GLY 66 H 0.06 -0.00 0.38 -0.55 8.43 8.33 1owwA4 GLY 66 HA2 0.03 -0.05 0.36 -0.51 4.01 3.83 1owwA4 GLY 66 HA3 0.02 0.03 0.32 -0.51 4.01 3.87 1owwA4 VAL 67 H 0.05 0.43 -0.17 -0.55 8.24 8.00 1owwA4 VAL 67 HA -0.08 0.11 0.89 -0.75 4.13 4.30 1owwA4 VAL 67 HB -0.06 0.09 -0.20 -0.04 2.12 1.91 1owwA4 VAL 67 HG13 -0.20 0.03 -0.14 -0.04 0.97 0.62 1owwA4 VAL 67 HG23 -0.22 0.01 0.05 -0.04 0.95 0.75 1owwA4 VAL 68 H -0.16 0.16 0.18 -0.55 8.24 7.88 1owwA4 VAL 68 HA -0.09 0.15 1.01 -0.75 4.13 4.45 1owwA4 VAL 68 HB -0.05 -0.03 0.02 -0.04 2.12 2.02 1owwA4 VAL 68 HG13 -0.11 -0.01 0.07 -0.04 0.97 0.88 1owwA4 VAL 68 HG23 -0.06 0.03 -0.09 -0.04 0.95 0.79 1owwA4 TYR 69 H -0.21 0.57 0.38 -0.55 8.29 8.48 1owwA4 TYR 69 HA -0.24 0.05 1.03 -0.75 4.56 4.64 1owwA4 TYR 69 HB2 -1.69 -0.05 -0.04 -0.04 3.06 1.24 1owwA4 TYR 69 HB3 -0.52 0.14 -0.14 -0.04 2.98 2.43 1owwA4 TYR 69 HD2 -0.04 0.02 -0.35 -0.04 7.15 6.74 1owwA4 TYR 69 HE2 0.12 0.08 -0.08 -0.04 6.85 6.93 1owwA4 GLU 70 H -0.16 0.48 0.24 -0.55 8.60 8.61 1owwA4 GLU 70 HA -0.07 0.10 0.98 -0.75 4.29 4.55 1owwA4 GLU 70 HB2 -0.12 -0.03 0.09 -0.04 2.09 1.99 1owwA4 GLU 70 HB3 -0.27 0.02 0.09 -0.04 1.99 1.78 1owwA4 GLU 70 HG2 0.04 -0.05 -0.20 -0.04 2.34 2.08 1owwA4 GLU 70 HG3 0.03 0.18 0.04 -0.04 2.34 2.55 1owwA4 GLY 71 H -0.06 0.51 0.20 -0.55 8.43 8.54 1owwA4 GLY 71 HA2 0.31 0.19 0.95 -0.51 4.01 4.95 1owwA4 GLY 71 HA3 0.31 -0.04 0.15 -0.51 4.01 3.92 1owwA4 GLN 72 H 0.05 0.44 0.27 -0.55 8.47 8.68 1owwA4 GLN 72 HA -0.51 0.10 0.80 -0.75 4.36 4.00 1owwA4 GLN 72 HB2 -0.11 0.01 0.08 -0.04 2.15 2.08 1owwA4 GLN 72 HB3 -0.14 0.00 0.03 -0.04 2.02 1.88 1owwA4 GLN 72 HG2 -0.10 -0.00 0.12 -0.04 2.40 2.38 1owwA4 GLN 72 HG3 0.12 -0.03 -0.39 -0.04 2.39 2.06 1owwA4 GLN 72 HE21 -0.62 0.02 -0.11 -0.04 6.97 6.22 1owwA4 GLN 72 HE22 -0.59 -0.02 -0.10 -0.04 7.69 6.94 1owwA4 LEU 73 H -0.04 0.48 0.14 -0.55 8.37 8.40 1owwA4 LEU 73 HA -0.06 0.23 1.05 -0.75 4.35 4.81 1owwA4 LEU 73 HB2 0.15 -0.01 -0.11 -0.04 1.64 1.63 1owwA4 LEU 73 HB3 0.14 -0.04 0.10 -0.04 1.64 1.80 1owwA4 LEU 73 HG -0.32 -0.02 -0.21 -0.04 1.64 1.05 1owwA4 LEU 73 HD13 -1.15 0.05 -0.16 -0.04 0.93 -0.38 1owwA4 LEU 73 HD23 -0.56 -0.00 -0.19 -0.04 0.89 0.10 1owwA4 ILE 74 H -0.09 0.52 0.26 -0.55 8.25 8.38 1owwA4 ILE 74 HA -0.08 0.15 0.87 -0.75 4.18 4.38 1owwA4 ILE 74 HB -0.11 -0.05 0.09 -0.04 1.89 1.77 1owwA4 ILE 74 HG12 -0.14 -0.02 -0.10 -0.04 1.49 1.19 1owwA4 ILE 74 HG13 -0.14 0.00 -0.10 -0.04 1.21 0.93 1owwA4 ILE 74 HG23 -0.13 -0.00 -0.23 -0.04 0.93 0.52 1owwA4 ILE 74 HD13 -0.22 0.00 -0.09 -0.04 0.88 0.53 1owwA4 SER 75 H -0.06 0.74 0.33 -0.55 8.46 8.93 1owwA4 SER 75 HA -0.11 0.20 1.01 -0.75 4.49 4.84 1owwA4 SER 75 HB2 -0.04 0.02 -0.03 -0.04 3.95 3.85 1owwA4 SER 75 HB3 0.11 0.02 -0.05 -0.04 3.93 3.97 1owwA4 ILE 76 H -0.19 0.36 0.03 -0.55 8.25 7.91 1owwA4 ILE 76 HA -0.11 0.20 0.78 -0.75 4.18 4.29 1owwA4 ILE 76 HB -0.12 -0.10 0.06 -0.04 1.89 1.69 1owwA4 ILE 76 HG12 -0.09 0.01 -0.08 -0.04 1.49 1.29 1owwA4 ILE 76 HG13 -0.11 0.05 -0.09 -0.04 1.21 1.01 1owwA4 ILE 76 HG23 -0.07 0.03 -0.06 -0.04 0.93 0.79 1owwA4 ILE 76 HD13 -0.10 -0.02 -0.32 -0.04 0.88 0.39 1owwA4 GLN 77 H -0.06 0.62 0.32 -0.55 8.47 8.81 1owwA4 GLN 77 HA -0.11 0.06 0.80 -0.75 4.36 4.36 1owwA4 GLN 77 HB2 0.05 -0.19 0.09 -0.04 2.15 2.06 1owwA4 GLN 77 HB3 -0.08 0.18 0.17 -0.04 2.02 2.24 1owwA4 GLN 77 HG2 -0.24 0.03 -0.13 -0.04 2.40 2.03 1owwA4 GLN 77 HG3 -0.03 0.07 -0.12 -0.04 2.39 2.27 1owwA4 GLN 77 HE21 -0.05 -0.04 -0.02 -0.04 6.97 6.82 1owwA4 GLN 77 HE22 -0.06 -0.01 -0.03 -0.04 7.69 7.54 1owwA4 GLN 78 H -0.02 0.39 0.07 -0.55 8.47 8.35 1owwA4 GLN 78 HA 0.02 0.11 0.60 -0.75 4.36 4.33 1owwA4 GLN 78 HB2 0.05 0.03 0.16 -0.04 2.15 2.34 1owwA4 GLN 78 HB3 0.01 0.00 0.02 -0.04 2.02 2.01 1owwA4 GLN 78 HG2 0.01 0.07 -0.15 -0.04 2.40 2.28 1owwA4 GLN 78 HG3 0.06 0.03 -0.10 -0.04 2.39 2.34 1owwA4 GLN 78 HE21 0.04 0.03 -0.10 -0.04 6.97 6.89 1owwA4 GLN 78 HE22 0.04 -0.01 -0.09 -0.04 7.69 7.58 1owwA4 TYR 79 H 0.09 0.11 -0.77 -0.55 8.29 7.17 1owwA4 TYR 79 HA -0.00 0.19 0.54 -0.75 4.56 4.53 1owwA4 TYR 79 HB2 -0.00 0.05 -0.25 -0.04 3.06 2.81 1owwA4 TYR 79 HB3 0.01 -0.06 -0.02 -0.04 2.98 2.87 1owwA4 TYR 79 HD2 0.00 0.05 0.08 -0.04 7.15 7.24 1owwA4 TYR 79 HE2 -0.00 -0.00 0.02 -0.04 6.85 6.83 1owwA4 GLY 80 H 0.01 0.25 0.09 -0.55 8.43 8.23 1owwA4 GLY 80 HA2 -0.04 0.05 0.35 -0.51 4.01 3.86 1owwA4 GLY 80 HA3 -0.07 0.12 0.48 -0.51 4.01 4.02 1owwA4 HIS 81 H 0.14 -0.12 -0.38 -0.55 8.41 7.51 1owwA4 HIS 81 HA -0.01 0.17 0.52 -0.75 4.63 4.55 1owwA4 HIS 81 HB2 0.07 0.08 -0.03 -0.04 3.26 3.34 1owwA4 HIS 81 HB3 0.00 -0.08 -0.02 -0.04 3.20 3.07 1owwA4 HIS 81 HD2 -0.03 -0.02 -0.20 -0.04 6.97 6.67 1owwA4 HIS 81 HE1 0.01 0.03 -0.02 -0.04 7.75 7.72 1owwA4 GLN 82 H -1.02 0.29 0.06 -0.55 8.47 7.25 1owwA4 GLN 82 HA -0.22 0.18 0.75 -0.75 4.36 4.31 1owwA4 GLN 82 HB2 -0.24 -0.01 0.09 -0.04 2.15 1.96 1owwA4 GLN 82 HB3 -0.19 0.00 -0.09 -0.04 2.02 1.70 1owwA4 GLN 82 HG2 -0.14 0.01 -0.11 -0.04 2.40 2.12 1owwA4 GLN 82 HG3 -0.15 0.05 -0.41 -0.04 2.39 1.84 1owwA4 GLN 82 HE21 -0.11 -0.02 -0.10 -0.04 6.97 6.69 1owwA4 GLN 82 HE22 -0.11 0.00 -0.07 -0.04 7.69 7.46 1owwA4 GLU 83 H -0.15 0.58 0.19 -0.55 8.60 8.66 1owwA4 GLU 83 HA -0.04 0.13 0.80 -0.75 4.29 4.42 1owwA4 GLU 83 HB2 0.25 -0.04 -0.01 -0.04 2.09 2.24 1owwA4 GLU 83 HB3 0.05 0.05 0.11 -0.04 1.99 2.16 1owwA4 GLU 83 HG2 0.13 0.01 -0.14 -0.04 2.34 2.30 1owwA4 GLU 83 HG3 0.06 0.02 -0.42 -0.04 2.34 1.96 1owwA4 VAL 84 H -0.02 0.22 0.15 -0.55 8.24 8.04 1owwA4 VAL 84 HA -0.06 0.11 0.85 -0.75 4.13 4.28 1owwA4 VAL 84 HB -0.10 -0.00 -0.11 -0.04 2.12 1.87 1owwA4 VAL 84 HG13 -0.04 -0.00 0.01 -0.04 0.97 0.90 1owwA4 VAL 84 HG23 -0.09 -0.00 -0.20 -0.04 0.95 0.61 1owwA4 THR 85 H -0.02 0.42 0.17 -0.55 8.28 8.31 1owwA4 THR 85 HA 0.05 0.13 0.87 -0.75 4.39 4.69 1owwA4 THR 85 HB 0.10 0.00 0.24 -0.04 4.32 4.62 1owwA4 THR 85 HG23 0.21 0.03 0.02 -0.04 1.22 1.44 1owwA4 ARG 86 H 0.07 0.22 0.19 -0.55 8.46 8.40 1owwA4 ARG 86 HA -0.24 0.19 0.99 -0.75 4.34 4.53 1owwA4 ARG 86 HB2 -0.03 0.08 0.15 -0.04 1.90 2.06 1owwA4 ARG 86 HB3 -0.03 -0.02 -0.06 -0.04 1.80 1.65 1owwA4 ARG 86 HG2 0.03 -0.05 0.03 -0.04 1.67 1.65 1owwA4 ARG 86 HG3 0.05 0.02 -0.10 -0.04 1.67 1.59 1owwA4 ARG 86 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.13 1owwA4 ARG 86 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.16 1owwA4 PHE 87 H -0.33 0.69 0.39 -0.55 8.34 8.54 1owwA4 PHE 87 HA 0.08 0.05 0.50 -0.75 4.62 4.51 1owwA4 PHE 87 HB2 0.14 0.03 0.12 -0.04 3.15 3.40 1owwA4 PHE 87 HB3 0.09 0.11 -0.01 -0.04 3.06 3.22 1owwA4 PHE 87 HD2 0.21 0.02 -0.48 -0.04 7.28 6.99 1owwA4 PHE 87 HE2 0.21 -0.03 -0.27 -0.04 7.38 7.25 1owwA4 PHE 87 HZ 0.11 -0.00 -0.34 -0.04 7.32 7.04 1owwA4 ASP 88 H 0.35 0.28 0.25 -0.55 8.40 8.73 1owwA4 ASP 88 HA 0.14 0.05 0.65 -0.75 4.63 4.72 1owwA4 ASP 88 HB2 0.01 0.18 0.19 -0.04 2.71 3.04 1owwA4 ASP 88 HB3 0.04 -0.00 0.14 -0.04 2.70 2.83 1owwA4 PHE 89 H -0.17 0.69 0.30 -0.55 8.34 8.61 1owwA4 PHE 89 HA 0.09 0.06 0.46 -0.75 4.62 4.49 1owwA4 PHE 89 HB2 -0.22 0.14 0.06 -0.04 3.15 3.09 1owwA4 PHE 89 HB3 0.02 0.01 0.01 -0.04 3.06 3.06 1owwA4 PHE 89 HD2 -0.10 0.03 -0.43 -0.04 7.28 6.74 1owwA4 PHE 89 HE2 -0.18 -0.02 -0.21 -0.04 7.38 6.93 1owwA4 PHE 89 HZ -0.32 0.00 -0.19 -0.04 7.32 6.77 1owwA4 THR 90 H 0.27 0.25 0.16 -0.55 8.28 8.41 1owwA4 THR 90 HA 0.11 0.17 0.98 -0.75 4.39 4.89 1owwA4 THR 90 HB 0.10 0.03 -0.16 -0.04 4.32 4.25 1owwA4 THR 90 HG23 0.05 -0.01 -0.14 -0.04 1.22 1.07 1owwA4 THR 91 H 0.24 0.58 0.21 -0.55 8.28 8.76 1owwA4 THR 91 HA 0.27 0.13 0.82 -0.75 4.39 4.86 1owwA4 THR 91 HB 0.36 0.14 0.16 -0.04 4.32 4.95 1owwA4 THR 91 HG23 0.13 -0.02 -0.45 -0.04 1.22 0.84 1owwA4 THR 92 H 0.13 0.39 0.18 -0.55 8.28 8.43 1owwA4 THR 92 HA 0.07 -0.17 0.70 -0.75 4.39 4.23 1owwA4 THR 92 HB 0.07 0.08 -0.18 -0.04 4.32 4.25 1owwA4 THR 92 HG23 0.08 0.01 -0.27 -0.04 1.22 0.99 1owwA4 SER 93 H 0.04 0.27 0.04 -0.55 8.46 8.27 1owwA4 SER 93 HA 0.03 0.05 0.08 -0.75 4.49 3.89 1owwA4 SER 93 HB2 0.02 -0.10 -0.52 -0.04 3.95 3.31 1owwA4 SER 93 HB3 0.02 0.05 -0.13 -0.04 3.93 3.83