============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 4 0.900 -1.862 9.006 -3.013 -99.200 -91.000 TYR 24 0.840 5.949 2.130 0.028 -99.200 -91.000 TRP 28 1.040 1.728 -6.683 1.402 -99.200 -91.000 TRP6 28 1.020 3.230 -4.927 2.032 -99.200 -91.000 PHE 32 1.000 -1.922 -18.209 6.447 -99.200 -91.000 TYR 54 0.840 7.436 -14.302 -0.325 -99.200 -91.000 HIS 68 0.900 -4.734 0.730 -4.236 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bxpA19 ILE 1 HA -0.01 -0.09 0.14 -0.75 4.18 3.47 1bxpA19 ILE 1 HB -0.02 -0.07 0.08 -0.04 1.89 1.83 1bxpA19 ILE 1 HG12 -0.00 0.05 0.02 -0.04 1.49 1.51 1bxpA19 ILE 1 HG13 -0.01 -0.05 -0.27 -0.04 1.21 0.84 1bxpA19 ILE 1 HG23 -0.01 -0.01 0.06 -0.04 0.93 0.93 1bxpA19 ILE 1 HD13 -0.01 -0.00 0.12 -0.04 0.88 0.94 1bxpA19 VAL 2 H -0.04 0.08 0.09 -0.55 8.24 7.82 1bxpA19 VAL 2 HA -0.03 0.19 0.74 -0.75 4.13 4.28 1bxpA19 VAL 2 HB -0.04 -0.11 -0.09 -0.04 2.12 1.84 1bxpA19 VAL 2 HG13 -0.01 0.03 -0.59 -0.04 0.97 0.36 1bxpA19 VAL 2 HG23 -0.01 0.03 -0.24 -0.04 0.95 0.69 1bxpA19 CYS 3 H -0.06 0.52 -0.01 -0.55 8.50 8.39 1bxpA19 CYS 3 HA -0.35 0.06 0.80 -0.75 4.58 4.34 1bxpA19 CYS 3 HB2 -0.06 -0.03 -0.26 -0.04 2.97 2.59 1bxpA19 CYS 3 HB3 -0.13 0.10 0.10 -0.04 2.97 2.99 1bxpA19 HIS 4 H -0.40 0.11 0.11 -0.55 8.41 7.68 1bxpA19 HIS 4 HA -0.01 0.36 0.38 -0.75 4.63 4.61 1bxpA19 HIS 4 HB2 -0.03 0.07 -0.05 -0.04 3.26 3.22 1bxpA19 HIS 4 HB3 0.00 -0.03 -0.15 -0.04 3.20 2.98 1bxpA19 HIS 4 HD2 -0.01 -0.00 -0.41 -0.04 6.97 6.50 1bxpA19 HIS 4 HE1 -0.01 0.04 -0.06 -0.04 7.75 7.68 1bxpA19 THR 5 H 0.09 0.11 0.20 -0.55 8.28 8.13 1bxpA19 THR 5 HA 0.00 0.35 1.01 -0.75 4.39 5.00 1bxpA19 THR 5 HB 0.05 -0.00 0.11 -0.04 4.32 4.43 1bxpA19 THR 5 HG23 0.04 0.08 -0.06 -0.04 1.22 1.24 1bxpA19 THR 6 H -0.02 0.34 0.15 -0.55 8.28 8.20 1bxpA19 THR 6 HA 0.02 0.43 0.72 -0.75 4.39 4.81 1bxpA19 THR 6 HB -0.06 -0.04 0.07 -0.04 4.32 4.24 1bxpA19 THR 6 HG23 -0.14 0.04 0.11 -0.04 1.22 1.18 1bxpA19 ALA 7 H 0.06 -0.02 -0.00 -0.55 8.40 7.89 1bxpA19 ALA 7 HA 0.11 0.14 0.67 -0.75 4.34 4.50 1bxpA19 ALA 7 HB3 0.20 -0.00 0.04 -0.04 1.41 1.61 1bxpA19 THR 8 H 0.06 -0.10 -0.25 -0.55 8.28 7.44 1bxpA19 THR 8 HA 0.04 0.15 0.73 -0.75 4.39 4.56 1bxpA19 THR 8 HB 0.04 0.00 0.12 -0.04 4.32 4.44 1bxpA19 THR 8 HG23 0.05 0.01 -0.05 -0.04 1.22 1.19 1bxpA19 SER 9 H 0.03 -0.03 0.03 -0.55 8.46 7.94 1bxpA19 SER 9 HA 0.02 0.07 0.35 -0.75 4.49 4.18 1bxpA19 SER 9 HB2 0.03 -0.04 0.02 -0.04 3.95 3.91 1bxpA19 SER 9 HB3 0.02 0.01 0.13 -0.04 3.93 4.05 1bxpA19 PRO 10 HA 0.02 0.15 0.47 -0.51 4.44 4.57 1bxpA19 PRO 10 HB2 0.02 0.06 0.07 -0.04 2.28 2.38 1bxpA19 PRO 10 HB3 0.02 0.03 0.10 -0.04 2.02 2.12 1bxpA19 PRO 10 HG2 0.02 -0.04 0.10 -0.04 2.03 2.07 1bxpA19 PRO 10 HG3 0.01 0.05 0.08 -0.04 2.03 2.14 1bxpA19 PRO 10 HD2 0.02 0.05 0.14 -0.04 3.68 3.85 1bxpA19 PRO 10 HD3 0.02 0.13 0.16 -0.04 3.65 3.91 1bxpA19 ILE 11 H 0.02 0.08 -0.05 -0.55 8.25 7.76 1bxpA19 ILE 11 HA 0.04 0.13 0.29 -0.75 4.18 3.89 1bxpA19 ILE 11 HB 0.03 -0.02 -0.72 -0.04 1.89 1.14 1bxpA19 ILE 11 HG12 0.06 -0.15 -0.10 -0.04 1.49 1.25 1bxpA19 ILE 11 HG13 0.05 0.26 0.20 -0.04 1.21 1.68 1bxpA19 ILE 11 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1bxpA19 ILE 11 HD13 0.19 -0.03 -0.03 -0.04 0.88 0.98 1bxpA19 SER 12 H 0.07 0.08 0.19 -0.55 8.46 8.25 1bxpA19 SER 12 HA 0.02 0.10 0.48 -0.75 4.49 4.34 1bxpA19 SER 12 HB2 0.03 -0.11 -0.45 -0.04 3.95 3.38 1bxpA19 SER 12 HB3 0.05 0.04 -0.16 -0.04 3.93 3.81 1bxpA19 ALA 13 H 0.16 0.17 0.05 -0.55 8.40 8.23 1bxpA19 ALA 13 HA 0.14 0.30 0.11 -0.75 4.34 4.13 1bxpA19 ALA 13 HB3 0.12 -0.02 -0.04 -0.04 1.41 1.43 1bxpA19 VAL 14 H 0.03 0.53 0.36 -0.55 8.24 8.61 1bxpA19 VAL 14 HA 0.02 0.10 0.91 -0.75 4.13 4.41 1bxpA19 VAL 14 HB 0.02 -0.02 0.07 -0.04 2.12 2.15 1bxpA19 VAL 14 HG13 0.04 0.01 -0.17 -0.04 0.97 0.80 1bxpA19 VAL 14 HG23 0.02 0.11 -0.04 -0.04 0.95 1.00 1bxpA19 THR 15 H 0.01 0.06 0.15 -0.55 8.28 7.95 1bxpA19 THR 15 HA -0.00 0.10 0.44 -0.75 4.39 4.18 1bxpA19 THR 15 HB 0.01 -0.03 0.01 -0.04 4.32 4.27 1bxpA19 THR 15 HG23 0.00 0.04 0.08 -0.04 1.22 1.30 1bxpA19 CYS 16 H 0.01 0.26 0.22 -0.55 8.50 8.43 1bxpA19 CYS 16 HA 0.02 0.13 0.82 -0.75 4.58 4.80 1bxpA19 CYS 16 HB2 0.02 0.11 0.03 -0.04 2.97 3.08 1bxpA19 CYS 16 HB3 0.03 -0.08 0.07 -0.04 2.97 2.95 1bxpA19 PRO 17 HA 0.01 0.09 0.39 -0.51 4.44 4.43 1bxpA19 PRO 17 HB2 0.01 0.11 0.01 -0.04 2.28 2.37 1bxpA19 PRO 17 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 1bxpA19 PRO 17 HG2 0.02 -0.02 -0.09 -0.04 2.03 1.91 1bxpA19 PRO 17 HG3 0.02 0.02 0.03 -0.04 2.03 2.06 1bxpA19 PRO 17 HD2 0.03 0.04 0.16 -0.04 3.68 3.87 1bxpA19 PRO 17 HD3 0.03 0.16 0.17 -0.04 3.65 3.97 1bxpA19 PRO 18 HA 0.01 0.11 0.45 -0.51 4.44 4.49 1bxpA19 PRO 18 HB2 0.00 0.02 0.04 -0.04 2.28 2.31 1bxpA19 PRO 18 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1bxpA19 PRO 18 HG2 0.00 0.02 0.16 -0.04 2.03 2.17 1bxpA19 PRO 18 HG3 0.00 0.03 0.10 -0.04 2.03 2.13 1bxpA19 PRO 18 HD2 0.01 0.07 0.20 -0.04 3.68 3.91 1bxpA19 PRO 18 HD3 0.01 0.14 0.18 -0.04 3.65 3.94 1bxpA19 GLY 19 H 0.01 0.30 0.06 -0.55 8.43 8.25 1bxpA19 GLY 19 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 1bxpA19 GLY 19 HA3 0.00 0.10 0.59 -0.51 4.01 4.19 1bxpA19 GLU 20 H 0.01 0.22 -0.14 -0.55 8.60 8.15 1bxpA19 GLU 20 HA 0.01 -0.11 -0.24 -0.75 4.29 3.19 1bxpA19 GLU 20 HB2 0.03 -0.13 -0.18 -0.04 2.09 1.77 1bxpA19 GLU 20 HB3 0.03 0.09 0.00 -0.04 1.99 2.07 1bxpA19 GLU 20 HG2 0.03 0.01 -0.07 -0.04 2.34 2.27 1bxpA19 GLU 20 HG3 0.06 -0.13 0.12 -0.04 2.34 2.35 1bxpA19 ASN 21 H 0.01 0.26 0.43 -0.55 8.53 8.68 1bxpA19 ASN 21 HA 0.01 0.14 0.80 -0.75 4.76 4.95 1bxpA19 ASN 21 HB2 0.01 0.05 0.16 -0.04 2.88 3.05 1bxpA19 ASN 21 HB3 0.00 -0.08 0.17 -0.04 2.79 2.85 1bxpA19 ASN 21 HD21 -0.00 -0.17 0.08 -0.04 7.03 6.91 1bxpA19 ASN 21 HD22 0.00 -0.03 0.18 -0.04 7.74 7.84 1bxpA19 LEU 22 H 0.02 0.29 0.20 -0.55 8.37 8.34 1bxpA19 LEU 22 HA 0.01 0.19 0.64 -0.75 4.35 4.43 1bxpA19 LEU 22 HB2 0.02 -0.09 0.04 -0.04 1.64 1.56 1bxpA19 LEU 22 HB3 0.01 0.05 -0.21 -0.04 1.64 1.45 1bxpA19 LEU 22 HG 0.04 0.11 -0.15 -0.04 1.64 1.60 1bxpA19 LEU 22 HD13 0.05 -0.07 -0.03 -0.04 0.93 0.83 1bxpA19 LEU 22 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 1bxpA19 CYS 23 H 0.01 0.43 0.24 -0.55 8.50 8.64 1bxpA19 CYS 23 HA 0.08 0.14 0.96 -0.75 4.58 5.00 1bxpA19 CYS 23 HB2 -0.04 0.03 0.11 -0.04 2.97 3.03 1bxpA19 CYS 23 HB3 -0.10 -0.04 0.26 -0.04 2.97 3.06 1bxpA19 TYR 24 H -0.15 0.41 0.24 -0.55 8.29 8.24 1bxpA19 TYR 24 HA -0.02 0.02 0.41 -0.75 4.56 4.22 1bxpA19 TYR 24 HB2 -0.02 0.28 0.11 -0.04 3.06 3.39 1bxpA19 TYR 24 HB3 -0.01 0.02 -0.67 -0.04 2.98 2.28 1bxpA19 TYR 24 HD2 -0.03 -0.09 -0.72 -0.04 7.15 6.26 1bxpA19 TYR 24 HE2 -0.01 -0.08 -0.07 -0.04 6.85 6.66 1bxpA19 ARG 25 H 0.14 0.28 -0.10 -0.55 8.46 8.23 1bxpA19 ARG 25 HA -0.30 0.06 0.78 -0.75 4.34 4.13 1bxpA19 ARG 25 HB2 -0.05 0.02 0.00 -0.04 1.90 1.83 1bxpA19 ARG 25 HB3 -0.09 0.05 -0.08 -0.04 1.80 1.64 1bxpA19 ARG 25 HG2 -0.08 0.09 -0.69 -0.04 1.67 0.94 1bxpA19 ARG 25 HG3 -0.02 -0.12 -0.44 -0.04 1.67 1.06 1bxpA19 ARG 25 HD2 -0.02 -0.00 -0.13 -0.04 3.22 3.02 1bxpA19 ARG 25 HD3 -0.01 0.11 -0.14 -0.04 3.22 3.14 1bxpA19 LYS 26 H -0.27 0.28 -0.31 -0.55 8.42 7.57 1bxpA19 LYS 26 HA -0.19 0.28 0.95 -0.75 4.32 4.60 1bxpA19 LYS 26 HB2 -0.09 0.28 0.08 -0.04 1.87 2.10 1bxpA19 LYS 26 HB3 -1.64 -0.10 -0.09 -0.04 1.79 -0.08 1bxpA19 LYS 26 HG2 -0.07 -0.03 -0.07 -0.04 1.46 1.25 1bxpA19 LYS 26 HG3 0.09 -0.02 -0.12 -0.04 1.46 1.36 1bxpA19 LYS 26 HD2 0.49 0.02 -0.05 -0.04 1.69 2.10 1bxpA19 LYS 26 HD3 0.46 -0.03 -0.07 -0.04 1.68 2.00 1bxpA19 LYS 26 HE2 -0.30 -0.02 -0.12 -0.04 2.99 2.50 1bxpA19 LYS 26 HE3 -0.34 0.02 -0.09 -0.04 2.99 2.55 1bxpA19 MET 27 H -0.54 0.25 0.08 -0.55 8.47 7.72 1bxpA19 MET 27 HA -0.86 -0.09 0.48 -0.75 4.52 3.29 1bxpA19 MET 27 HB2 -0.22 0.15 -0.20 -0.04 2.15 1.83 1bxpA19 MET 27 HB3 -0.16 0.00 0.02 -0.04 2.03 1.86 1bxpA19 MET 27 HG2 -0.16 -0.05 0.17 -0.04 2.63 2.55 1bxpA19 MET 27 HG3 -0.31 0.05 0.31 -0.04 2.56 2.56 1bxpA19 MET 27 HE3 -0.15 0.03 -0.21 -0.04 2.10 1.73 1bxpA19 TRP 28 H -0.36 -0.07 0.01 -0.55 7.97 7.00 1bxpA19 TRP 28 HA 0.01 0.26 0.72 -0.75 4.62 4.85 1bxpA19 TRP 28 HB2 -0.03 0.05 0.11 -0.04 3.23 3.32 1bxpA19 TRP 28 HB3 0.03 0.10 -0.05 -0.04 3.23 3.27 1bxpA19 TRP 28 HD1 -0.02 -0.06 -0.05 -0.04 7.22 7.04 1bxpA19 TRP 28 HE1 -0.02 0.03 -0.10 -0.04 10.20 10.07 1bxpA19 TRP 28 HE3 0.05 0.04 -0.14 -0.04 7.59 7.50 1bxpA19 TRP 28 HZ2 0.02 0.03 -0.05 -0.04 7.44 7.40 1bxpA19 TRP 28 HZ3 0.05 0.04 -0.07 -0.04 7.13 7.11 1bxpA19 TRP 28 HH2 0.10 0.07 -0.04 -0.04 7.19 7.28 1bxpA19 CYS 29 H 0.51 0.17 0.00 -0.55 8.50 8.64 1bxpA19 CYS 29 HA 0.13 0.04 0.49 -0.75 4.58 4.48 1bxpA19 CYS 29 HB2 -0.00 -0.07 -0.46 -0.04 2.97 2.39 1bxpA19 CYS 29 HB3 -0.01 0.02 -0.25 -0.04 2.97 2.69 1bxpA19 ASP 30 H 0.10 0.19 0.09 -0.55 8.40 8.23 1bxpA19 ASP 30 HA -0.06 0.08 0.48 -0.75 4.63 4.38 1bxpA19 ASP 30 HB2 0.07 0.02 0.11 -0.04 2.71 2.87 1bxpA19 ASP 30 HB3 0.02 -0.05 0.23 -0.04 2.70 2.87 1bxpA19 ALA 31 H -0.19 0.22 0.24 -0.55 8.40 8.11 1bxpA19 ALA 31 HA -0.43 0.04 0.40 -0.75 4.34 3.59 1bxpA19 ALA 31 HB3 -0.21 0.01 -0.14 -0.04 1.41 1.03 1bxpA19 PHE 32 H -0.04 0.33 0.26 -0.55 8.34 8.33 1bxpA19 PHE 32 HA -0.03 0.18 0.77 -0.75 4.62 4.78 1bxpA19 PHE 32 HB2 -0.01 -0.02 0.01 -0.04 3.15 3.08 1bxpA19 PHE 32 HB3 -0.01 0.04 0.15 -0.04 3.06 3.19 1bxpA19 PHE 32 HD2 -0.02 0.02 -0.00 -0.04 7.28 7.23 1bxpA19 PHE 32 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.28 1bxpA19 PHE 32 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.22 1bxpA19 CYS 33 H 0.02 0.21 -0.44 -0.55 8.50 7.75 1bxpA19 CYS 33 HA 0.05 -0.18 0.45 -0.75 4.58 4.15 1bxpA19 CYS 33 HB2 0.05 -0.04 -0.70 -0.04 2.97 2.25 1bxpA19 CYS 33 HB3 0.05 0.12 0.17 -0.04 2.97 3.27 1bxpA19 SER 34 H 0.05 0.04 0.18 -0.55 8.46 8.19 1bxpA19 SER 34 HA 0.05 0.12 0.40 -0.75 4.49 4.30 1bxpA19 SER 34 HB2 0.03 -0.02 0.12 -0.04 3.95 4.04 1bxpA19 SER 34 HB3 0.03 -0.03 0.19 -0.04 3.93 4.08 1bxpA19 SER 35 H 0.03 0.13 0.12 -0.55 8.46 8.19 1bxpA19 SER 35 HA 0.02 0.22 0.66 -0.75 4.49 4.63 1bxpA19 SER 35 HB2 0.02 -0.04 0.15 -0.04 3.95 4.04 1bxpA19 SER 35 HB3 0.01 0.01 0.17 -0.04 3.93 4.08 1bxpA19 ARG 36 H 0.03 0.08 -0.62 -0.55 8.46 7.39 1bxpA19 ARG 36 HA 0.02 0.21 0.85 -0.75 4.34 4.66 1bxpA19 ARG 36 HB2 0.02 0.03 -0.06 -0.04 1.90 1.85 1bxpA19 ARG 36 HB3 0.02 0.03 0.08 -0.04 1.80 1.89 1bxpA19 ARG 36 HG2 0.02 -0.27 -0.45 -0.04 1.67 0.93 1bxpA19 ARG 36 HG3 0.02 0.01 -0.08 -0.04 1.67 1.57 1bxpA19 ARG 36 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1bxpA19 ARG 36 HD3 0.01 0.32 -0.18 -0.04 3.22 3.33 1bxpA19 GLY 37 H 0.03 0.09 -0.02 -0.55 8.43 7.98 1bxpA19 GLY 37 HA2 0.02 0.03 0.26 -0.51 4.01 3.82 1bxpA19 GLY 37 HA3 0.02 0.23 0.91 -0.51 4.01 4.65 1bxpA19 LYS 38 H 0.02 0.15 0.06 -0.55 8.42 8.10 1bxpA19 LYS 38 HA 0.08 -0.01 0.66 -0.75 4.32 4.30 1bxpA19 LYS 38 HB2 -0.03 0.11 0.15 -0.04 1.87 2.06 1bxpA19 LYS 38 HB3 0.10 -0.20 -0.41 -0.04 1.79 1.24 1bxpA19 LYS 38 HG2 0.04 0.25 0.10 -0.04 1.46 1.81 1bxpA19 LYS 38 HG3 0.03 -0.09 -0.06 -0.04 1.46 1.30 1bxpA19 LYS 38 HD2 0.01 -0.05 0.07 -0.04 1.69 1.68 1bxpA19 LYS 38 HD3 -0.01 0.04 0.07 -0.04 1.68 1.74 1bxpA19 LYS 38 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1bxpA19 LYS 38 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 1bxpA19 VAL 39 H -0.00 -0.09 0.06 -0.55 8.24 7.65 1bxpA19 VAL 39 HA 0.01 0.31 0.81 -0.75 4.13 4.51 1bxpA19 VAL 39 HB 0.16 -0.04 -0.02 -0.04 2.12 2.17 1bxpA19 VAL 39 HG13 0.08 0.07 0.01 -0.04 0.97 1.09 1bxpA19 VAL 39 HG23 0.29 0.00 -0.30 -0.04 0.95 0.90 1bxpA19 VAL 40 H -0.14 0.17 -0.08 -0.55 8.24 7.65 1bxpA19 VAL 40 HA -0.31 0.34 0.73 -0.75 4.13 4.13 1bxpA19 VAL 40 HB -0.83 -0.06 0.17 -0.04 2.12 1.36 1bxpA19 VAL 40 HG13 -0.07 0.03 0.05 -0.04 0.97 0.94 1bxpA19 VAL 40 HG23 -0.02 0.08 -0.44 -0.04 0.95 0.54 1bxpA19 GLU 41 H -0.48 0.31 -0.04 -0.55 8.60 7.84 1bxpA19 GLU 41 HA -0.11 0.11 0.74 -0.75 4.29 4.28 1bxpA19 GLU 41 HB2 -0.21 -0.03 0.12 -0.04 2.09 1.93 1bxpA19 GLU 41 HB3 0.33 0.04 0.04 -0.04 1.99 2.36 1bxpA19 GLU 41 HG2 0.05 -0.15 -0.28 -0.04 2.34 1.92 1bxpA19 GLU 41 HG3 0.35 -0.07 -0.11 -0.04 2.34 2.47 1bxpA19 LEU 42 H -0.23 0.24 0.09 -0.55 8.37 7.93 1bxpA19 LEU 42 HA -0.68 -0.03 0.58 -0.75 4.35 3.46 1bxpA19 LEU 42 HB2 -0.14 -0.01 0.11 -0.04 1.64 1.56 1bxpA19 LEU 42 HB3 -0.26 0.27 0.37 -0.04 1.64 1.98 1bxpA19 LEU 42 HG -0.23 -0.19 -0.12 -0.04 1.64 1.06 1bxpA19 LEU 42 HD13 0.04 0.01 0.10 -0.04 0.93 1.04 1bxpA19 LEU 42 HD23 -0.05 0.04 -0.13 -0.04 0.89 0.72 1bxpA19 GLY 43 H -0.82 0.42 0.32 -0.55 8.43 7.81 1bxpA19 GLY 43 HA2 -0.13 0.29 0.32 -0.51 4.01 3.98 1bxpA19 GLY 43 HA3 -0.08 0.00 0.61 -0.51 4.01 4.03 1bxpA19 CYS 44 H 0.35 0.14 0.14 -0.55 8.50 8.59 1bxpA19 CYS 44 HA 0.18 0.25 0.99 -0.75 4.58 5.25 1bxpA19 CYS 44 HB2 0.11 -0.04 0.02 -0.04 2.97 3.02 1bxpA19 CYS 44 HB3 0.07 0.08 0.04 -0.04 2.97 3.13 1bxpA19 ALA 45 H 0.10 0.68 0.25 -0.55 8.40 8.89 1bxpA19 ALA 45 HA -0.05 0.04 0.45 -0.75 4.34 4.02 1bxpA19 ALA 45 HB3 -0.20 0.07 -0.26 -0.04 1.41 0.98 1bxpA19 ALA 46 H -0.03 0.18 0.09 -0.55 8.40 8.09 1bxpA19 ALA 46 HA -0.00 -0.05 0.71 -0.75 4.34 4.25 1bxpA19 ALA 46 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 1bxpA19 THR 47 H -0.03 0.14 -0.09 -0.55 8.28 7.76 1bxpA19 THR 47 HA 0.00 0.11 0.55 -0.75 4.39 4.30 1bxpA19 THR 47 HB -0.01 0.08 -0.35 -0.04 4.32 4.00 1bxpA19 THR 47 HG23 -0.01 -0.00 -0.16 -0.04 1.22 1.00 1bxpA19 CYS 48 H 0.01 0.10 -0.00 -0.55 8.50 8.05 1bxpA19 CYS 48 HA 0.01 0.13 0.20 -0.75 4.58 4.16 1bxpA19 CYS 48 HB2 0.00 -0.03 0.08 -0.04 2.97 2.98 1bxpA19 CYS 48 HB3 0.01 0.06 -0.11 -0.04 2.97 2.90 1bxpA19 PRO 49 HA -0.02 0.04 0.52 -0.51 4.44 4.47 1bxpA19 PRO 49 HB2 -0.04 -0.01 -0.03 -0.04 2.28 2.16 1bxpA19 PRO 49 HB3 -0.06 -0.00 0.10 -0.04 2.02 2.02 1bxpA19 PRO 49 HG2 -0.10 -0.05 0.08 -0.04 2.03 1.92 1bxpA19 PRO 49 HG3 -0.20 -0.02 0.04 -0.04 2.03 1.81 1bxpA19 PRO 49 HD2 -0.02 0.08 0.10 -0.04 3.68 3.79 1bxpA19 PRO 49 HD3 -0.07 0.17 -0.01 -0.04 3.65 3.71 1bxpA19 SER 50 H -0.01 0.14 0.19 -0.55 8.46 8.24 1bxpA19 SER 50 HA 0.01 0.15 0.85 -0.75 4.49 4.75 1bxpA19 SER 50 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.98 1bxpA19 SER 50 HB3 0.00 0.07 -0.02 -0.04 3.93 3.93 1bxpA19 LYS 51 H 0.02 0.27 0.21 -0.55 8.42 8.37 1bxpA19 LYS 51 HA -0.00 0.15 0.90 -0.75 4.32 4.62 1bxpA19 LYS 51 HB2 0.05 0.22 0.15 -0.04 1.87 2.25 1bxpA19 LYS 51 HB3 0.01 -0.18 0.05 -0.04 1.79 1.63 1bxpA19 LYS 51 HG2 0.06 -0.09 0.07 -0.04 1.46 1.47 1bxpA19 LYS 51 HG3 0.01 0.02 0.11 -0.04 1.46 1.56 1bxpA19 LYS 51 HD2 0.03 0.08 -0.30 -0.04 1.69 1.46 1bxpA19 LYS 51 HD3 0.08 0.02 -0.16 -0.04 1.68 1.59 1bxpA19 LYS 51 HE2 0.14 -0.00 -0.07 -0.04 2.99 3.02 1bxpA19 LYS 51 HE3 0.11 -0.05 -0.01 -0.04 2.99 3.00 1bxpA19 LYS 52 H -0.05 0.07 0.17 -0.55 8.42 8.06 1bxpA19 LYS 52 HA -0.04 0.19 0.71 -0.75 4.32 4.42 1bxpA19 LYS 52 HB2 -0.05 -0.05 0.14 -0.04 1.87 1.87 1bxpA19 LYS 52 HB3 -0.06 0.01 -0.03 -0.04 1.79 1.66 1bxpA19 LYS 52 HG2 -0.03 0.03 0.06 -0.04 1.46 1.47 1bxpA19 LYS 52 HG3 -0.02 0.02 -0.06 -0.04 1.46 1.35 1bxpA19 LYS 52 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.61 1bxpA19 LYS 52 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.60 1bxpA19 LYS 52 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1bxpA19 LYS 52 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1bxpA19 PRO 53 HA -0.28 0.15 0.49 -0.51 4.44 4.29 1bxpA19 PRO 53 HB2 -1.95 0.03 0.14 -0.04 2.28 0.47 1bxpA19 PRO 53 HB3 -0.51 0.07 0.12 -0.04 2.02 1.65 1bxpA19 PRO 53 HG2 -0.35 -0.17 0.19 -0.04 2.03 1.66 1bxpA19 PRO 53 HG3 -0.25 0.11 0.13 -0.04 2.03 1.97 1bxpA19 PRO 53 HD2 -0.10 0.00 0.15 -0.04 3.68 3.69 1bxpA19 PRO 53 HD3 -0.12 0.12 0.24 -0.04 3.65 3.84 1bxpA19 TYR 54 H -0.66 -0.03 0.12 -0.55 8.29 7.17 1bxpA19 TYR 54 HA 0.04 0.27 0.67 -0.75 4.56 4.78 1bxpA19 TYR 54 HB2 0.07 0.01 0.05 -0.04 3.06 3.15 1bxpA19 TYR 54 HB3 0.04 0.09 -0.04 -0.04 2.98 3.03 1bxpA19 TYR 54 HD2 0.07 0.06 -0.14 -0.04 7.15 7.10 1bxpA19 TYR 54 HE2 0.05 0.01 -0.02 -0.04 6.85 6.85 1bxpA19 GLU 55 H 0.12 -0.12 0.05 -0.55 8.60 8.10 1bxpA19 GLU 55 HA 0.28 0.15 0.55 -0.75 4.29 4.50 1bxpA19 GLU 55 HB2 0.13 -0.12 0.19 -0.04 2.09 2.25 1bxpA19 GLU 55 HB3 0.14 0.03 0.04 -0.04 1.99 2.16 1bxpA19 GLU 55 HG2 0.28 0.02 -0.00 -0.04 2.34 2.60 1bxpA19 GLU 55 HG3 0.44 0.08 0.04 -0.04 2.34 2.86 1bxpA19 GLU 56 H 0.07 0.39 0.31 -0.55 8.60 8.82 1bxpA19 GLU 56 HA 0.03 0.14 0.86 -0.75 4.29 4.57 1bxpA19 GLU 56 HB2 0.01 0.04 0.21 -0.04 2.09 2.31 1bxpA19 GLU 56 HB3 -0.02 -0.01 0.14 -0.04 1.99 2.06 1bxpA19 GLU 56 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 1bxpA19 GLU 56 HG3 0.05 0.04 -0.13 -0.04 2.34 2.25 1bxpA19 VAL 57 H 0.02 0.17 0.11 -0.55 8.24 7.99 1bxpA19 VAL 57 HA -0.02 0.15 0.87 -0.75 4.13 4.38 1bxpA19 VAL 57 HB 0.01 0.38 0.15 -0.04 2.12 2.62 1bxpA19 VAL 57 HG13 0.06 -0.02 -0.02 -0.04 0.97 0.95 1bxpA19 VAL 57 HG23 0.04 -0.06 -0.15 -0.04 0.95 0.75 1bxpA19 THR 58 H 0.11 0.08 0.25 -0.55 8.28 8.17 1bxpA19 THR 58 HA 0.02 0.17 0.76 -0.75 4.39 4.59 1bxpA19 THR 58 HB 0.01 -0.05 0.05 -0.04 4.32 4.28 1bxpA19 THR 58 HG23 0.00 0.01 0.10 -0.04 1.22 1.29 1bxpA19 CYS 59 H 0.02 0.24 0.19 -0.55 8.50 8.40 1bxpA19 CYS 59 HA 0.09 0.33 0.95 -0.75 4.58 5.20 1bxpA19 CYS 59 HB2 0.02 -0.03 -0.03 -0.04 2.97 2.89 1bxpA19 CYS 59 HB3 0.03 -0.05 -0.01 -0.04 2.97 2.89 1bxpA19 CYS 60 H 0.03 0.37 -0.04 -0.55 8.50 8.31 1bxpA19 CYS 60 HA 0.00 0.02 0.48 -0.75 4.58 4.33 1bxpA19 CYS 60 HB2 -0.01 0.34 0.07 -0.04 2.97 3.33 1bxpA19 CYS 60 HB3 -0.02 -0.10 -0.79 -0.04 2.97 2.01 1bxpA19 SER 61 H -0.00 0.13 0.15 -0.55 8.46 8.19 1bxpA19 SER 61 HA -0.01 0.19 0.92 -0.75 4.49 4.83 1bxpA19 SER 61 HB2 -0.00 0.07 0.14 -0.04 3.95 4.11 1bxpA19 SER 61 HB3 0.00 -0.00 0.04 -0.04 3.93 3.93 1bxpA19 THR 62 H -0.01 -0.06 0.01 -0.55 8.28 7.68 1bxpA19 THR 62 HA -0.00 0.14 0.51 -0.75 4.39 4.28 1bxpA19 THR 62 HB 0.00 0.12 -0.05 -0.04 4.32 4.35 1bxpA19 THR 62 HG23 0.00 -0.00 0.08 -0.04 1.22 1.26 1bxpA19 ASP 63 H 0.00 0.11 0.11 -0.55 8.40 8.07 1bxpA19 ASP 63 HA -0.01 0.07 0.50 -0.75 4.63 4.44 1bxpA19 ASP 63 HB2 0.01 -0.02 0.18 -0.04 2.71 2.83 1bxpA19 ASP 63 HB3 0.02 0.03 -0.02 -0.04 2.70 2.69 1bxpA19 LYS 64 H -0.05 0.21 0.13 -0.55 8.42 8.16 1bxpA19 LYS 64 HA -0.20 -0.03 0.26 -0.75 4.32 3.59 1bxpA19 LYS 64 HB2 0.11 0.20 -0.12 -0.04 1.87 2.01 1bxpA19 LYS 64 HB3 0.33 -0.03 0.10 -0.04 1.79 2.15 1bxpA19 LYS 64 HG2 0.20 -0.01 -0.03 -0.04 1.46 1.58 1bxpA19 LYS 64 HG3 0.06 -0.11 -0.20 -0.04 1.46 1.16 1bxpA19 LYS 64 HD2 0.05 0.04 -0.13 -0.04 1.69 1.62 1bxpA19 LYS 64 HD3 0.08 -0.00 -0.04 -0.04 1.68 1.67 1bxpA19 LYS 64 HE2 0.06 0.01 -0.03 -0.04 2.99 2.99 1bxpA19 LYS 64 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.92 1bxpA19 CYS 65 H -0.06 0.27 -0.48 -0.55 8.50 7.68 1bxpA19 CYS 65 HA 0.04 0.21 0.53 -0.75 4.58 4.60 1bxpA19 CYS 65 HB2 0.00 0.01 0.14 -0.04 2.97 3.07 1bxpA19 CYS 65 HB3 0.00 -0.03 -0.14 -0.04 2.97 2.77 1bxpA19 ASN 66 H 0.10 0.00 -0.80 -0.55 8.53 7.28 1bxpA19 ASN 66 HA 0.02 0.23 0.62 -0.75 4.76 4.87 1bxpA19 ASN 66 HB2 -0.25 -0.13 0.04 -0.04 2.88 2.50 1bxpA19 ASN 66 HB3 0.18 -0.04 0.15 -0.04 2.79 3.05 1bxpA19 ASN 66 HD21 -0.05 0.17 -0.41 -0.04 7.03 6.70 1bxpA19 ASN 66 HD22 -0.11 -0.08 -0.28 -0.04 7.74 7.23 1bxpA19 PRO 67 HA -0.02 0.00 0.47 -0.51 4.44 4.38 1bxpA19 PRO 67 HB2 -0.06 0.04 0.02 -0.04 2.28 2.24 1bxpA19 PRO 67 HB3 -0.05 -0.01 0.05 -0.04 2.02 1.97 1bxpA19 PRO 67 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 1bxpA19 PRO 67 HG3 0.03 0.10 0.06 -0.04 2.03 2.18 1bxpA19 PRO 67 HD2 0.05 0.28 -0.64 -0.04 3.68 3.32 1bxpA19 PRO 67 HD3 0.13 0.18 -0.18 -0.04 3.65 3.74 1bxpA19 HIS 68 H 0.12 0.11 0.17 -0.55 8.41 8.26 1bxpA19 HIS 68 HA -0.04 0.15 0.48 -0.75 4.63 4.48 1bxpA19 HIS 68 HB2 -0.06 0.07 0.04 -0.04 3.26 3.27 1bxpA19 HIS 68 HB3 -0.06 -0.01 0.01 -0.04 3.20 3.10 1bxpA19 HIS 68 HD2 -0.04 0.03 0.11 -0.04 6.97 7.03 1bxpA19 HIS 68 HE1 -0.02 -0.01 -0.08 -0.04 7.75 7.59 1bxpA19 PRO 69 HA -0.08 0.05 0.43 -0.51 4.44 4.33 1bxpA19 PRO 69 HB2 -0.00 0.04 0.12 -0.04 2.28 2.40 1bxpA19 PRO 69 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 1bxpA19 PRO 69 HG2 0.05 0.04 0.13 -0.04 2.03 2.21 1bxpA19 PRO 69 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 1bxpA19 PRO 69 HD2 0.12 0.08 0.14 -0.04 3.68 3.97 1bxpA19 PRO 69 HD3 0.03 0.16 0.15 -0.04 3.65 3.95 1bxpA19 LYS 70 H -0.20 0.20 0.14 -0.55 8.42 8.00 1bxpA19 LYS 70 HA -0.01 0.23 0.85 -0.75 4.32 4.64 1bxpA19 LYS 70 HB2 -0.16 -0.03 0.06 -0.04 1.87 1.69 1bxpA19 LYS 70 HB3 -0.01 0.04 -0.03 -0.04 1.79 1.75 1bxpA19 LYS 70 HG2 -1.58 -0.03 -0.07 -0.04 1.46 -0.27 1bxpA19 LYS 70 HG3 -1.10 0.03 -0.61 -0.04 1.46 -0.27 1bxpA19 LYS 70 HD2 -0.28 0.02 0.16 -0.04 1.69 1.55 1bxpA19 LYS 70 HD3 -0.26 -0.11 0.09 -0.04 1.68 1.36 1bxpA19 LYS 70 HE2 -0.36 -0.07 0.01 -0.04 2.99 2.54 1bxpA19 LYS 70 HE3 -0.40 0.13 0.01 -0.04 2.99 2.70 1bxpA19 GLN 71 H -0.14 0.15 0.09 -0.55 8.47 8.02 1bxpA19 GLN 71 HA -0.04 0.13 0.47 -0.75 4.36 4.16 1bxpA19 GLN 71 HB2 -0.05 0.02 0.18 -0.04 2.15 2.27 1bxpA19 GLN 71 HB3 -0.07 -0.01 0.12 -0.04 2.02 2.02 1bxpA19 GLN 71 HG2 -0.10 -0.05 -0.01 -0.04 2.40 2.20 1bxpA19 GLN 71 HG3 -0.06 0.02 0.08 -0.04 2.39 2.39 1bxpA19 GLN 71 HE21 -0.07 -0.00 0.01 -0.04 6.97 6.86 1bxpA19 GLN 71 HE22 -0.06 0.01 0.01 -0.04 7.69 7.61 1bxpA19 ARG 72 H -0.04 0.43 -0.88 -0.55 8.46 7.41 1bxpA19 ARG 72 HA -0.03 0.15 0.50 -0.75 4.34 4.20 1bxpA19 ARG 72 HB2 -0.05 0.10 -0.44 -0.04 1.90 1.47 1bxpA19 ARG 72 HB3 -0.04 -0.09 -0.02 -0.04 1.80 1.60 1bxpA19 ARG 72 HG2 -0.02 -0.12 -0.21 -0.04 1.67 1.27 1bxpA19 ARG 72 HG3 -0.02 0.07 -0.04 -0.04 1.67 1.64 1bxpA19 ARG 72 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.11 1bxpA19 ARG 72 HD3 -0.04 0.00 -0.08 -0.04 3.22 3.07 1bxpA19 PRO 73 HA -0.01 0.11 0.42 -0.51 4.44 4.45 1bxpA19 PRO 73 HB2 -0.01 0.03 0.18 -0.04 2.28 2.44 1bxpA19 PRO 73 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1bxpA19 PRO 73 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 1bxpA19 PRO 73 HG3 -0.01 0.03 0.05 -0.04 2.03 2.07 1bxpA19 PRO 73 HD2 -0.02 0.12 0.05 -0.04 3.68 3.80 1bxpA19 PRO 73 HD3 -0.02 0.13 -0.02 -0.04 3.65 3.71 1bxpA19 GLY 74 H -0.01 0.44 0.09 -0.55 8.43 8.40 1bxpA19 GLY 74 HA2 -0.01 0.03 0.12 -0.51 4.01 3.65 1bxpA19 GLY 74 HA3 -0.01 0.16 0.43 -0.51 4.01 4.08