============================================================================= 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 -9.244 5.758 -3.696 -99.200 -91.000 TYR 24 0.840 4.063 7.095 4.778 -99.200 -91.000 TRP 28 1.040 5.821 -8.525 4.164 -99.200 -91.000 TRP6 28 1.020 7.441 -7.375 5.436 -99.200 -91.000 PHE 32 1.000 9.065 -14.359 -7.806 -99.200 -91.000 TYR 54 0.840 14.215 2.111 7.327 -99.200 -91.000 HIS 68 0.900 -2.102 -1.165 -6.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1idhA20 ILE 1 HA 0.00 -0.04 0.15 -0.75 4.18 3.53 1idhA20 ILE 1 HB -0.00 -0.17 0.06 -0.04 1.89 1.73 1idhA20 ILE 1 HG12 -0.00 -0.02 0.02 -0.04 1.49 1.45 1idhA20 ILE 1 HG13 -0.00 0.01 0.00 -0.04 1.21 1.18 1idhA20 ILE 1 HG23 0.00 0.02 -0.43 -0.04 0.93 0.48 1idhA20 ILE 1 HD13 0.00 -0.00 0.02 -0.04 0.88 0.86 1idhA20 VAL 2 H -0.01 0.07 0.01 -0.55 8.24 7.76 1idhA20 VAL 2 HA -0.01 -0.02 0.24 -0.75 4.13 3.58 1idhA20 VAL 2 HB -0.03 -0.20 -0.59 -0.04 2.12 1.26 1idhA20 VAL 2 HG13 -0.02 0.03 0.04 -0.04 0.97 0.98 1idhA20 VAL 2 HG23 -0.02 0.09 -0.46 -0.04 0.95 0.52 1idhA20 CYS 3 H -0.01 0.09 -0.08 -0.55 8.50 7.95 1idhA20 CYS 3 HA 0.05 0.36 0.85 -0.75 4.58 5.09 1idhA20 CYS 3 HB2 0.01 -0.08 -0.21 -0.04 2.97 2.65 1idhA20 CYS 3 HB3 0.03 0.07 0.02 -0.04 2.97 3.04 1idhA20 HIS 4 H 0.19 0.09 0.20 -0.55 8.41 8.34 1idhA20 HIS 4 HA 0.01 0.40 0.39 -0.75 4.63 4.68 1idhA20 HIS 4 HB2 0.03 -0.21 0.12 -0.04 3.26 3.17 1idhA20 HIS 4 HB3 0.02 0.03 0.06 -0.04 3.20 3.27 1idhA20 HIS 4 HD2 0.02 -0.06 0.19 -0.04 6.97 7.08 1idhA20 HIS 4 HE1 0.01 -0.05 -0.01 -0.04 7.75 7.66 1idhA20 THR 5 H 0.10 0.20 0.07 -0.55 8.28 8.10 1idhA20 THR 5 HA 0.06 0.21 0.89 -0.75 4.39 4.79 1idhA20 THR 5 HB 0.02 0.19 0.13 -0.04 4.32 4.61 1idhA20 THR 5 HG23 -0.01 -0.05 -0.05 -0.04 1.22 1.07 1idhA20 THR 6 H 0.04 0.18 0.14 -0.55 8.28 8.09 1idhA20 THR 6 HA 0.03 -0.00 0.42 -0.75 4.39 4.08 1idhA20 THR 6 HB 0.02 -0.01 0.07 -0.04 4.32 4.36 1idhA20 THR 6 HG23 0.02 -0.02 -0.14 -0.04 1.22 1.04 1idhA20 ALA 7 H 0.07 0.70 -0.48 -0.55 8.40 8.14 1idhA20 ALA 7 HA 0.04 -0.03 0.30 -0.75 4.34 3.89 1idhA20 ALA 7 HB3 0.02 0.02 0.00 -0.04 1.41 1.42 1idhA20 THR 8 H 0.00 0.16 0.17 -0.55 8.28 8.06 1idhA20 THR 8 HA -0.00 0.02 0.35 -0.75 4.39 4.01 1idhA20 THR 8 HB 0.01 0.19 0.00 -0.04 4.32 4.48 1idhA20 THR 8 HG23 -0.00 -0.02 0.13 -0.04 1.22 1.28 1idhA20 SER 9 H 0.01 0.02 -0.59 -0.55 8.46 7.35 1idhA20 SER 9 HA 0.02 0.05 0.33 -0.75 4.49 4.13 1idhA20 SER 9 HB2 0.02 0.21 0.37 -0.04 3.95 4.51 1idhA20 SER 9 HB3 0.03 0.11 -0.27 -0.04 3.93 3.76 1idhA20 PRO 10 HA 0.31 0.16 0.56 -0.51 4.44 4.96 1idhA20 PRO 10 HB2 0.22 0.04 0.02 -0.04 2.28 2.52 1idhA20 PRO 10 HB3 0.07 0.07 0.08 -0.04 2.02 2.19 1idhA20 PRO 10 HG2 0.06 0.03 0.03 -0.04 2.03 2.12 1idhA20 PRO 10 HG3 0.04 0.08 0.06 -0.04 2.03 2.17 1idhA20 PRO 10 HD2 0.04 0.11 0.23 -0.04 3.68 4.01 1idhA20 PRO 10 HD3 0.02 0.17 0.15 -0.04 3.65 3.95 1idhA20 ILE 11 H 0.07 0.15 -0.09 -0.55 8.25 7.82 1idhA20 ILE 11 HA 0.03 0.04 0.32 -0.75 4.18 3.83 1idhA20 ILE 11 HB 0.03 -0.01 0.09 -0.04 1.89 1.97 1idhA20 ILE 11 HG12 0.01 0.02 -0.05 -0.04 1.49 1.44 1idhA20 ILE 11 HG13 0.02 -0.02 0.08 -0.04 1.21 1.25 1idhA20 ILE 11 HG23 0.03 0.01 -0.20 -0.04 0.93 0.73 1idhA20 ILE 11 HD13 0.01 0.00 -0.01 -0.04 0.88 0.84 1idhA20 SER 12 H 0.08 0.15 -0.81 -0.55 8.46 7.33 1idhA20 SER 12 HA 0.00 0.08 0.48 -0.75 4.49 4.30 1idhA20 SER 12 HB2 0.05 -0.18 0.09 -0.04 3.95 3.86 1idhA20 SER 12 HB3 0.02 -0.08 0.00 -0.04 3.93 3.83 1idhA20 ALA 13 H -0.04 0.60 -0.31 -0.55 8.40 8.11 1idhA20 ALA 13 HA -0.22 0.01 0.31 -0.75 4.34 3.69 1idhA20 ALA 13 HB3 -0.09 0.05 -0.01 -0.04 1.41 1.33 1idhA20 VAL 14 H -0.14 0.21 0.14 -0.55 8.24 7.90 1idhA20 VAL 14 HA -0.16 0.05 -0.04 -0.75 4.13 3.23 1idhA20 VAL 14 HB -0.06 -0.06 -0.38 -0.04 2.12 1.58 1idhA20 VAL 14 HG13 -0.27 0.01 -0.14 -0.04 0.97 0.53 1idhA20 VAL 14 HG23 -0.09 0.00 -0.14 -0.04 0.95 0.67 1idhA20 THR 15 H -0.03 1.13 0.07 -0.55 8.28 8.91 1idhA20 THR 15 HA -0.02 -0.11 0.45 -0.75 4.39 3.95 1idhA20 THR 15 HB -0.03 0.18 0.26 -0.04 4.32 4.69 1idhA20 THR 15 HG23 -0.03 -0.01 -0.26 -0.04 1.22 0.88 1idhA20 CYS 16 H -0.01 0.10 0.03 -0.55 8.50 8.08 1idhA20 CYS 16 HA -0.00 0.14 0.61 -0.75 4.58 4.57 1idhA20 CYS 16 HB2 -0.00 0.11 -0.24 -0.04 2.97 2.80 1idhA20 CYS 16 HB3 -0.02 0.03 0.14 -0.04 2.97 3.09 1idhA20 PRO 17 HA -0.01 0.04 0.36 -0.51 4.44 4.32 1idhA20 PRO 17 HB2 -0.01 0.05 0.03 -0.04 2.28 2.31 1idhA20 PRO 17 HB3 -0.01 0.00 0.07 -0.04 2.02 2.04 1idhA20 PRO 17 HG2 -0.00 0.04 0.05 -0.04 2.03 2.08 1idhA20 PRO 17 HG3 -0.01 0.00 0.06 -0.04 2.03 2.04 1idhA20 PRO 17 HD2 -0.00 0.15 0.11 -0.04 3.68 3.89 1idhA20 PRO 17 HD3 -0.01 0.03 -0.03 -0.04 3.65 3.60 1idhA20 PRO 18 HA -0.01 0.02 0.32 -0.51 4.44 4.26 1idhA20 PRO 18 HB2 -0.01 -0.04 0.07 -0.04 2.28 2.25 1idhA20 PRO 18 HB3 -0.00 0.02 0.05 -0.04 2.02 2.05 1idhA20 PRO 18 HG2 0.00 0.06 0.05 -0.04 2.03 2.10 1idhA20 PRO 18 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 1idhA20 PRO 18 HD2 -0.01 0.01 -0.11 -0.04 3.68 3.54 1idhA20 PRO 18 HD3 -0.00 0.08 0.12 -0.04 3.65 3.80 1idhA20 GLY 19 H -0.03 0.08 -0.17 -0.55 8.43 7.76 1idhA20 GLY 19 HA2 -0.05 0.14 0.78 -0.51 4.01 4.37 1idhA20 GLY 19 HA3 -0.08 -0.03 0.22 -0.51 4.01 3.60 1idhA20 GLU 20 H -0.04 0.15 0.10 -0.55 8.60 8.27 1idhA20 GLU 20 HA -0.03 0.18 0.73 -0.75 4.29 4.42 1idhA20 GLU 20 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.09 1idhA20 GLU 20 HB3 -0.02 -0.04 0.16 -0.04 1.99 2.05 1idhA20 GLU 20 HG2 -0.01 -0.06 -0.07 -0.04 2.34 2.16 1idhA20 GLU 20 HG3 -0.02 0.29 -0.80 -0.04 2.34 1.77 1idhA20 ASN 21 H -0.06 0.20 -0.09 -0.55 8.53 8.04 1idhA20 ASN 21 HA -0.02 0.13 0.83 -0.75 4.76 4.94 1idhA20 ASN 21 HB2 -0.04 0.10 0.32 -0.04 2.88 3.22 1idhA20 ASN 21 HB3 -0.02 -0.05 0.15 -0.04 2.79 2.83 1idhA20 ASN 21 HD21 -0.01 -0.04 0.03 -0.04 7.03 6.96 1idhA20 ASN 21 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 1idhA20 LEU 22 H -0.02 0.15 -0.10 -0.55 8.37 7.85 1idhA20 LEU 22 HA -0.01 -0.05 0.46 -0.75 4.35 4.00 1idhA20 LEU 22 HB2 -0.01 0.31 0.08 -0.04 1.64 1.97 1idhA20 LEU 22 HB3 0.01 -0.30 0.14 -0.04 1.64 1.45 1idhA20 LEU 22 HG -0.01 -0.01 -0.62 -0.04 1.64 0.96 1idhA20 LEU 22 HD13 0.01 0.04 -0.15 -0.04 0.93 0.79 1idhA20 LEU 22 HD23 -0.00 0.01 0.04 -0.04 0.89 0.90 1idhA20 CYS 23 H 0.00 0.39 -0.01 -0.55 8.50 8.34 1idhA20 CYS 23 HA -0.07 -0.02 0.56 -0.75 4.58 4.29 1idhA20 CYS 23 HB2 0.05 0.07 -0.02 -0.04 2.97 3.03 1idhA20 CYS 23 HB3 0.03 -0.19 0.13 -0.04 2.97 2.90 1idhA20 TYR 24 H 0.03 -0.12 -0.06 -0.55 8.29 7.59 1idhA20 TYR 24 HA 0.03 0.25 0.11 -0.75 4.56 4.20 1idhA20 TYR 24 HB2 0.03 -0.19 -0.15 -0.04 3.06 2.70 1idhA20 TYR 24 HB3 0.03 0.01 0.01 -0.04 2.98 2.99 1idhA20 TYR 24 HD2 0.03 -0.00 -0.18 -0.04 7.15 6.95 1idhA20 TYR 24 HE2 0.02 -0.05 0.00 -0.04 6.85 6.78 1idhA20 ARG 25 H 0.13 0.65 0.05 -0.55 8.46 8.74 1idhA20 ARG 25 HA 0.10 -0.07 0.19 -0.75 4.34 3.81 1idhA20 ARG 25 HB2 0.08 -0.10 -0.61 -0.04 1.90 1.22 1idhA20 ARG 25 HB3 0.08 -0.03 0.04 -0.04 1.80 1.85 1idhA20 ARG 25 HG2 0.09 0.05 -0.21 -0.04 1.67 1.56 1idhA20 ARG 25 HG3 0.09 -0.02 -0.03 -0.04 1.67 1.66 1idhA20 ARG 25 HD2 0.05 0.12 0.08 -0.04 3.22 3.43 1idhA20 ARG 25 HD3 0.06 -0.11 -0.15 -0.04 3.22 2.98 1idhA20 LYS 26 H 0.09 0.09 0.39 -0.55 8.42 8.43 1idhA20 LYS 26 HA 0.07 0.31 -0.10 -0.75 4.32 3.85 1idhA20 LYS 26 HB2 0.02 0.08 -0.02 -0.04 1.87 1.91 1idhA20 LYS 26 HB3 0.04 -0.25 -0.17 -0.04 1.79 1.37 1idhA20 LYS 26 HG2 0.06 -0.15 -0.34 -0.04 1.46 0.99 1idhA20 LYS 26 HG3 0.08 0.15 0.06 -0.04 1.46 1.71 1idhA20 LYS 26 HD2 -0.02 0.11 -0.04 -0.04 1.69 1.70 1idhA20 LYS 26 HD3 -0.03 -0.04 -0.14 -0.04 1.68 1.43 1idhA20 LYS 26 HE2 -0.01 0.06 -0.15 -0.04 2.99 2.85 1idhA20 LYS 26 HE3 0.04 -0.05 -0.07 -0.04 2.99 2.87 1idhA20 MET 27 H 0.10 0.32 -0.08 -0.55 8.47 8.27 1idhA20 MET 27 HA 0.08 -0.18 0.38 -0.75 4.52 4.04 1idhA20 MET 27 HB2 0.04 0.12 -0.62 -0.04 2.15 1.66 1idhA20 MET 27 HB3 0.03 0.00 -0.02 -0.04 2.03 2.00 1idhA20 MET 27 HG2 0.01 -0.02 -0.09 -0.04 2.63 2.49 1idhA20 MET 27 HG3 0.01 -0.08 0.07 -0.04 2.56 2.52 1idhA20 MET 27 HE3 0.04 -0.01 -0.07 -0.04 2.10 2.01 1idhA20 TRP 28 H 0.26 -0.02 0.06 -0.55 7.97 7.72 1idhA20 TRP 28 HA -0.00 0.14 0.36 -0.75 4.62 4.36 1idhA20 TRP 28 HB2 -0.01 0.06 0.12 -0.04 3.23 3.36 1idhA20 TRP 28 HB3 -0.01 -0.23 0.19 -0.04 3.23 3.15 1idhA20 TRP 28 HD1 0.00 -0.04 0.02 -0.04 7.22 7.15 1idhA20 TRP 28 HE1 0.01 0.01 -0.02 -0.04 10.20 10.15 1idhA20 TRP 28 HE3 -0.00 0.01 -0.04 -0.04 7.59 7.51 1idhA20 TRP 28 HZ2 0.01 -0.01 -0.03 -0.04 7.44 7.37 1idhA20 TRP 28 HZ3 0.01 0.05 -0.06 -0.04 7.13 7.08 1idhA20 TRP 28 HH2 0.01 0.00 -0.03 -0.04 7.19 7.13 1idhA20 CYS 29 H 0.20 -0.04 0.06 -0.55 8.50 8.17 1idhA20 CYS 29 HA -0.01 -0.06 0.30 -0.75 4.58 4.05 1idhA20 CYS 29 HB2 -0.06 0.12 -0.58 -0.04 2.97 2.41 1idhA20 CYS 29 HB3 -0.11 0.04 -0.09 -0.04 2.97 2.77 1idhA20 ASP 30 H -0.10 0.04 -0.05 -0.55 8.40 7.74 1idhA20 ASP 30 HA -0.52 0.07 0.35 -0.75 4.63 3.79 1idhA20 ASP 30 HB2 0.04 -0.04 0.12 -0.04 2.71 2.79 1idhA20 ASP 30 HB3 -0.00 0.00 0.17 -0.04 2.70 2.83 1idhA20 ALA 31 H -0.24 0.26 0.26 -0.55 8.40 8.13 1idhA20 ALA 31 HA -0.08 0.02 0.42 -0.75 4.34 3.94 1idhA20 ALA 31 HB3 0.01 0.03 0.03 -0.04 1.41 1.45 1idhA20 PHE 32 H 0.12 0.44 0.37 -0.55 8.34 8.72 1idhA20 PHE 32 HA -0.04 0.10 0.75 -0.75 4.62 4.68 1idhA20 PHE 32 HB2 -0.03 0.00 0.08 -0.04 3.15 3.16 1idhA20 PHE 32 HB3 -0.02 0.01 -0.09 -0.04 3.06 2.92 1idhA20 PHE 32 HD2 -0.02 -0.01 -0.15 -0.04 7.28 7.07 1idhA20 PHE 32 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.32 1idhA20 PHE 32 HZ -0.01 0.01 -0.00 -0.04 7.32 7.28 1idhA20 CYS 33 H -0.34 0.14 0.06 -0.55 8.50 7.80 1idhA20 CYS 33 HA 0.00 0.06 0.55 -0.75 4.58 4.44 1idhA20 CYS 33 HB2 -0.14 -0.02 0.15 -0.04 2.97 2.92 1idhA20 CYS 33 HB3 -0.03 0.05 -0.08 -0.04 2.97 2.88 1idhA20 SER 34 H -0.00 0.15 0.04 -0.55 8.46 8.10 1idhA20 SER 34 HA 0.11 0.06 0.37 -0.75 4.49 4.28 1idhA20 SER 34 HB2 0.32 -0.03 -0.17 -0.04 3.95 4.03 1idhA20 SER 34 HB3 0.14 0.09 0.09 -0.04 3.93 4.21 1idhA20 SER 35 H 0.07 0.40 0.41 -0.55 8.46 8.80 1idhA20 SER 35 HA 0.03 0.04 0.10 -0.75 4.49 3.91 1idhA20 SER 35 HB2 0.04 -0.08 -0.30 -0.04 3.95 3.57 1idhA20 SER 35 HB3 0.03 -0.04 0.20 -0.04 3.93 4.08 1idhA20 ARG 36 H 0.06 0.37 0.24 -0.55 8.46 8.59 1idhA20 ARG 36 HA 0.05 0.25 0.95 -0.75 4.34 4.84 1idhA20 ARG 36 HB2 0.06 0.02 0.16 -0.04 1.90 2.10 1idhA20 ARG 36 HB3 0.06 -0.01 0.03 -0.04 1.80 1.83 1idhA20 ARG 36 HG2 0.08 0.05 -0.08 -0.04 1.67 1.67 1idhA20 ARG 36 HG3 0.09 -0.06 -0.02 -0.04 1.67 1.64 1idhA20 ARG 36 HD2 0.06 -0.04 0.02 -0.04 3.22 3.21 1idhA20 ARG 36 HD3 0.09 0.12 0.00 -0.04 3.22 3.40 1idhA20 GLY 37 H 0.05 0.10 -0.03 -0.55 8.43 8.01 1idhA20 GLY 37 HA2 0.15 0.26 0.99 -0.51 4.01 4.90 1idhA20 GLY 37 HA3 0.09 -0.03 0.45 -0.51 4.01 4.01 1idhA20 LYS 38 H 0.05 0.28 -0.30 -0.55 8.42 7.89 1idhA20 LYS 38 HA -0.01 0.21 0.58 -0.75 4.32 4.34 1idhA20 LYS 38 HB2 -0.01 0.12 0.02 -0.04 1.87 1.97 1idhA20 LYS 38 HB3 -0.04 -0.11 0.12 -0.04 1.79 1.73 1idhA20 LYS 38 HG2 0.00 -0.16 -0.10 -0.04 1.46 1.17 1idhA20 LYS 38 HG3 0.02 -0.15 -0.33 -0.04 1.46 0.96 1idhA20 LYS 38 HD2 0.02 0.29 -0.20 -0.04 1.69 1.76 1idhA20 LYS 38 HD3 0.02 0.01 -0.16 -0.04 1.68 1.51 1idhA20 LYS 38 HE2 0.00 0.05 -0.03 -0.04 2.99 2.97 1idhA20 LYS 38 HE3 0.00 -0.17 0.02 -0.04 2.99 2.79 1idhA20 VAL 39 H 0.09 -0.06 -0.68 -0.55 8.24 7.04 1idhA20 VAL 39 HA 0.00 0.09 0.32 -0.75 4.13 3.79 1idhA20 VAL 39 HB 0.14 -0.35 0.13 -0.04 2.12 1.99 1idhA20 VAL 39 HG13 -0.06 0.10 -0.07 -0.04 0.97 0.90 1idhA20 VAL 39 HG23 0.08 -0.01 0.05 -0.04 0.95 1.02 1idhA20 VAL 40 H 0.05 -0.21 -0.19 -0.55 8.24 7.34 1idhA20 VAL 40 HA 0.02 0.15 -0.23 -0.75 4.13 3.32 1idhA20 VAL 40 HB -0.05 -0.14 -0.00 -0.04 2.12 1.89 1idhA20 VAL 40 HG13 -0.12 -0.02 -0.20 -0.04 0.97 0.59 1idhA20 VAL 40 HG23 -0.06 0.08 -0.36 -0.04 0.95 0.57 1idhA20 GLU 41 H 0.02 0.09 -0.05 -0.55 8.60 8.10 1idhA20 GLU 41 HA 0.01 0.11 0.43 -0.75 4.29 4.09 1idhA20 GLU 41 HB2 -0.01 0.23 -0.09 -0.04 2.09 2.18 1idhA20 GLU 41 HB3 0.02 -0.16 -0.03 -0.04 1.99 1.78 1idhA20 GLU 41 HG2 -0.02 -0.04 -0.08 -0.04 2.34 2.16 1idhA20 GLU 41 HG3 0.04 0.12 -0.29 -0.04 2.34 2.17 1idhA20 LEU 42 H 0.08 0.17 0.12 -0.55 8.37 8.20 1idhA20 LEU 42 HA 0.15 0.01 0.07 -0.75 4.35 3.83 1idhA20 LEU 42 HB2 0.07 0.22 0.04 -0.04 1.64 1.93 1idhA20 LEU 42 HB3 0.09 -0.13 -0.14 -0.04 1.64 1.42 1idhA20 LEU 42 HG 0.07 -0.15 -0.30 -0.04 1.64 1.22 1idhA20 LEU 42 HD13 0.03 0.02 -0.63 -0.04 0.93 0.30 1idhA20 LEU 42 HD23 0.10 0.05 -0.29 -0.04 0.89 0.72 1idhA20 GLY 43 H 0.15 -0.32 0.07 -0.55 8.43 7.77 1idhA20 GLY 43 HA2 0.07 0.13 0.30 -0.51 4.01 4.00 1idhA20 GLY 43 HA3 0.15 0.21 0.56 -0.51 4.01 4.42 1idhA20 CYS 44 H -0.02 -0.08 0.19 -0.55 8.50 8.04 1idhA20 CYS 44 HA -0.16 -0.02 0.32 -0.75 4.58 3.97 1idhA20 CYS 44 HB2 -0.09 0.26 -0.18 -0.04 2.97 2.92 1idhA20 CYS 44 HB3 -0.19 0.02 0.02 -0.04 2.97 2.78 1idhA20 ALA 45 H -0.26 0.70 0.28 -0.55 8.40 8.57 1idhA20 ALA 45 HA -1.27 0.18 0.80 -0.75 4.34 3.30 1idhA20 ALA 45 HB3 0.03 -0.03 -0.39 -0.04 1.41 0.98 1idhA20 ALA 46 H 0.02 0.18 0.02 -0.55 8.40 8.07 1idhA20 ALA 46 HA -0.04 0.08 0.89 -0.75 4.34 4.52 1idhA20 ALA 46 HB3 0.04 -0.01 0.12 -0.04 1.41 1.52 1idhA20 THR 47 H -0.02 0.48 -0.01 -0.55 8.28 8.18 1idhA20 THR 47 HA -0.00 -0.08 0.23 -0.75 4.39 3.79 1idhA20 THR 47 HB 0.00 -0.04 -0.14 -0.04 4.32 4.11 1idhA20 THR 47 HG23 0.02 0.01 -0.12 -0.04 1.22 1.09 1idhA20 CYS 48 H 0.01 0.01 0.09 -0.55 8.50 8.07 1idhA20 CYS 48 HA 0.03 0.30 0.38 -0.75 4.58 4.53 1idhA20 CYS 48 HB2 0.01 -0.01 0.14 -0.04 2.97 3.07 1idhA20 CYS 48 HB3 0.01 -0.06 -0.06 -0.04 2.97 2.82 1idhA20 PRO 49 HA 0.01 -0.08 0.31 -0.51 4.44 4.17 1idhA20 PRO 49 HB2 0.02 0.13 0.14 -0.04 2.28 2.53 1idhA20 PRO 49 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 1idhA20 PRO 49 HG2 0.01 0.05 0.06 -0.04 2.03 2.10 1idhA20 PRO 49 HG3 0.01 0.01 0.09 -0.04 2.03 2.09 1idhA20 PRO 49 HD2 0.01 -0.03 0.09 -0.04 3.68 3.71 1idhA20 PRO 49 HD3 0.01 0.06 0.15 -0.04 3.65 3.82 1idhA20 SER 50 H 0.01 -0.21 0.37 -0.55 8.46 8.09 1idhA20 SER 50 HA 0.02 0.05 0.50 -0.75 4.49 4.31 1idhA20 SER 50 HB2 0.08 0.21 -0.44 -0.04 3.95 3.76 1idhA20 SER 50 HB3 0.07 -0.09 -0.01 -0.04 3.93 3.86 1idhA20 LYS 51 H 0.01 0.12 0.21 -0.55 8.42 8.21 1idhA20 LYS 51 HA 0.01 -0.04 0.36 -0.75 4.32 3.89 1idhA20 LYS 51 HB2 -0.01 -0.06 0.09 -0.04 1.87 1.85 1idhA20 LYS 51 HB3 -0.01 0.04 0.07 -0.04 1.79 1.85 1idhA20 LYS 51 HG2 0.00 0.03 0.06 -0.04 1.46 1.51 1idhA20 LYS 51 HG3 0.02 -0.00 0.17 -0.04 1.46 1.60 1idhA20 LYS 51 HD2 0.01 0.03 -0.07 -0.04 1.69 1.62 1idhA20 LYS 51 HD3 0.00 -0.19 0.04 -0.04 1.68 1.49 1idhA20 LYS 51 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 1idhA20 LYS 51 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1idhA20 LYS 52 H -0.03 -0.09 -0.19 -0.55 8.42 7.56 1idhA20 LYS 52 HA -0.05 -0.02 0.35 -0.75 4.32 3.85 1idhA20 LYS 52 HB2 -0.05 -0.05 0.03 -0.04 1.87 1.76 1idhA20 LYS 52 HB3 -0.06 0.01 -0.04 -0.04 1.79 1.66 1idhA20 LYS 52 HG2 -0.03 -0.00 0.00 -0.04 1.46 1.39 1idhA20 LYS 52 HG3 -0.03 0.01 0.04 -0.04 1.46 1.43 1idhA20 LYS 52 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1idhA20 LYS 52 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 1idhA20 LYS 52 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.93 1idhA20 LYS 52 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1idhA20 PRO 53 HA -0.30 -0.01 0.33 -0.51 4.44 3.95 1idhA20 PRO 53 HB2 -1.01 -0.11 0.15 -0.04 2.28 1.28 1idhA20 PRO 53 HB3 -0.43 -0.04 0.09 -0.04 2.02 1.59 1idhA20 PRO 53 HG2 -0.11 0.29 -0.05 -0.04 2.03 2.11 1idhA20 PRO 53 HG3 -0.12 -0.02 -0.04 -0.04 2.03 1.81 1idhA20 PRO 53 HD2 -0.06 -0.15 -0.51 -0.04 3.68 2.91 1idhA20 PRO 53 HD3 -0.09 0.01 -0.03 -0.04 3.65 3.49 1idhA20 TYR 54 H -1.59 0.02 0.09 -0.55 8.29 6.26 1idhA20 TYR 54 HA 0.02 -0.07 0.38 -0.75 4.56 4.14 1idhA20 TYR 54 HB2 0.03 0.08 0.15 -0.04 3.06 3.28 1idhA20 TYR 54 HB3 0.05 -0.04 0.10 -0.04 2.98 3.05 1idhA20 TYR 54 HD2 0.03 0.04 0.06 -0.04 7.15 7.23 1idhA20 TYR 54 HE2 0.02 0.00 0.03 -0.04 6.85 6.86 1idhA20 GLU 55 H 0.02 0.05 0.31 -0.55 8.60 8.43 1idhA20 GLU 55 HA 0.03 0.04 0.32 -0.75 4.29 3.93 1idhA20 GLU 55 HB2 -0.03 0.07 0.26 -0.04 2.09 2.35 1idhA20 GLU 55 HB3 -0.03 -0.08 0.24 -0.04 1.99 2.08 1idhA20 GLU 55 HG2 -0.00 -0.17 0.22 -0.04 2.34 2.34 1idhA20 GLU 55 HG3 -0.03 0.26 0.19 -0.04 2.34 2.71 1idhA20 GLU 56 H 0.02 0.13 0.15 -0.55 8.60 8.36 1idhA20 GLU 56 HA 0.06 0.12 0.33 -0.75 4.29 4.04 1idhA20 GLU 56 HB2 0.20 -0.41 -0.35 -0.04 2.09 1.49 1idhA20 GLU 56 HB3 0.11 0.13 -0.18 -0.04 1.99 2.01 1idhA20 GLU 56 HG2 0.22 0.04 -0.36 -0.04 2.34 2.21 1idhA20 GLU 56 HG3 0.14 0.11 0.10 -0.04 2.34 2.65 1idhA20 VAL 57 H 0.06 -0.10 -0.22 -0.55 8.24 7.44 1idhA20 VAL 57 HA 0.09 -0.02 -0.10 -0.75 4.13 3.35 1idhA20 VAL 57 HB 0.11 0.04 -0.22 -0.04 2.12 2.00 1idhA20 VAL 57 HG13 0.18 -0.04 -0.29 -0.04 0.97 0.78 1idhA20 VAL 57 HG23 0.03 0.09 -0.35 -0.04 0.95 0.68 1idhA20 THR 58 H 0.07 0.09 -0.10 -0.55 8.28 7.79 1idhA20 THR 58 HA 0.05 -0.06 0.36 -0.75 4.39 3.98 1idhA20 THR 58 HB 0.03 -0.00 0.10 -0.04 4.32 4.41 1idhA20 THR 58 HG23 0.02 -0.00 0.06 -0.04 1.22 1.25 1idhA20 CYS 59 H 0.06 0.23 0.30 -0.55 8.50 8.54 1idhA20 CYS 59 HA 0.06 0.17 0.36 -0.75 4.58 4.42 1idhA20 CYS 59 HB2 0.02 -0.25 -0.03 -0.04 2.97 2.67 1idhA20 CYS 59 HB3 0.03 0.28 -0.07 -0.04 2.97 3.17 1idhA20 CYS 60 H 0.03 0.06 0.17 -0.55 8.50 8.21 1idhA20 CYS 60 HA 0.04 0.27 0.88 -0.75 4.58 5.01 1idhA20 CYS 60 HB2 0.06 0.02 -0.17 -0.04 2.97 2.84 1idhA20 CYS 60 HB3 0.04 0.01 0.07 -0.04 2.97 3.06 1idhA20 SER 61 H 0.01 -0.03 0.16 -0.55 8.46 8.05 1idhA20 SER 61 HA 0.00 -0.05 0.40 -0.75 4.49 4.08 1idhA20 SER 61 HB2 0.00 -0.05 0.18 -0.04 3.95 4.04 1idhA20 SER 61 HB3 0.01 -0.00 -0.06 -0.04 3.93 3.83 1idhA20 THR 62 H 0.00 0.14 0.17 -0.55 8.28 8.04 1idhA20 THR 62 HA 0.01 0.13 0.82 -0.75 4.39 4.59 1idhA20 THR 62 HB -0.00 0.04 -0.02 -0.04 4.32 4.30 1idhA20 THR 62 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.07 1idhA20 ASP 63 H 0.02 0.34 0.24 -0.55 8.40 8.45 1idhA20 ASP 63 HA 0.02 0.09 0.30 -0.75 4.63 4.28 1idhA20 ASP 63 HB2 0.02 -0.11 0.08 -0.04 2.71 2.65 1idhA20 ASP 63 HB3 0.01 0.18 0.35 -0.04 2.70 3.19 1idhA20 LYS 64 H 0.04 0.16 0.08 -0.55 8.42 8.15 1idhA20 LYS 64 HA 0.20 0.02 0.58 -0.75 4.32 4.36 1idhA20 LYS 64 HB2 0.07 0.03 0.22 -0.04 1.87 2.15 1idhA20 LYS 64 HB3 0.23 0.01 0.10 -0.04 1.79 2.09 1idhA20 LYS 64 HG2 0.07 0.01 0.02 -0.04 1.46 1.52 1idhA20 LYS 64 HG3 0.05 0.07 0.04 -0.04 1.46 1.58 1idhA20 LYS 64 HD2 0.02 -0.02 0.09 -0.04 1.69 1.74 1idhA20 LYS 64 HD3 0.03 0.01 0.07 -0.04 1.68 1.75 1idhA20 LYS 64 HE2 0.02 -0.01 0.02 -0.04 2.99 2.97 1idhA20 LYS 64 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 1idhA20 CYS 65 H 0.08 0.52 -0.26 -0.55 8.50 8.29 1idhA20 CYS 65 HA 0.03 0.07 0.36 -0.75 4.58 4.29 1idhA20 CYS 65 HB2 0.07 0.01 0.15 -0.04 2.97 3.16 1idhA20 CYS 65 HB3 0.09 -0.01 -0.01 -0.04 2.97 3.00 1idhA20 ASN 66 H 0.09 -0.03 -0.00 -0.55 8.53 8.04 1idhA20 ASN 66 HA 0.03 0.05 0.25 -0.75 4.76 4.34 1idhA20 ASN 66 HB2 -0.27 0.00 -0.03 -0.04 2.88 2.54 1idhA20 ASN 66 HB3 -0.48 -0.07 -0.10 -0.04 2.79 2.10 1idhA20 ASN 66 HD21 -0.04 -0.02 -0.09 -0.04 7.03 6.85 1idhA20 ASN 66 HD22 -0.05 -0.11 -0.53 -0.04 7.74 7.02 1idhA20 PRO 67 HA -0.07 0.05 0.26 -0.51 4.44 4.17 1idhA20 PRO 67 HB2 -0.04 -0.02 0.21 -0.04 2.28 2.39 1idhA20 PRO 67 HB3 -0.03 0.13 0.04 -0.04 2.02 2.12 1idhA20 PRO 67 HG2 -0.01 -0.40 0.19 -0.04 2.03 1.78 1idhA20 PRO 67 HG3 0.01 0.30 0.08 -0.04 2.03 2.38 1idhA20 PRO 67 HD2 -0.05 0.07 0.06 -0.04 3.68 3.71 1idhA20 PRO 67 HD3 0.01 0.11 0.13 -0.04 3.65 3.86 1idhA20 HIS 68 H 0.10 0.79 0.12 -0.55 8.41 8.87 1idhA20 HIS 68 HA -0.04 0.02 0.33 -0.75 4.63 4.19 1idhA20 HIS 68 HB2 -0.02 -0.01 -0.00 -0.04 3.26 3.20 1idhA20 HIS 68 HB3 -0.03 0.16 0.12 -0.04 3.20 3.41 1idhA20 HIS 68 HD2 -0.00 0.02 -0.14 -0.04 6.97 6.81 1idhA20 HIS 68 HE1 0.01 -0.06 -0.03 -0.04 7.75 7.62 1idhA20 PRO 69 HA -0.05 0.01 0.38 -0.51 4.44 4.27 1idhA20 PRO 69 HB2 0.01 -0.02 0.11 -0.04 2.28 2.34 1idhA20 PRO 69 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 1idhA20 PRO 69 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 1idhA20 PRO 69 HG3 -0.01 0.09 0.13 -0.04 2.03 2.19 1idhA20 PRO 69 HD2 0.03 0.04 0.19 -0.04 3.68 3.90 1idhA20 PRO 69 HD3 -0.01 0.32 0.30 -0.04 3.65 4.23 1idhA20 LYS 70 H -0.04 0.11 0.17 -0.55 8.42 8.11 1idhA20 LYS 70 HA 0.05 0.28 0.62 -0.75 4.32 4.52 1idhA20 LYS 70 HB2 0.03 0.03 0.02 -0.04 1.87 1.91 1idhA20 LYS 70 HB3 -0.04 0.10 0.02 -0.04 1.79 1.83 1idhA20 LYS 70 HG2 -0.00 -0.05 -0.27 -0.04 1.46 1.10 1idhA20 LYS 70 HG3 0.01 0.03 -0.47 -0.04 1.46 0.99 1idhA20 LYS 70 HD2 0.01 0.03 -0.24 -0.04 1.69 1.45 1idhA20 LYS 70 HD3 0.02 -0.27 -0.46 -0.04 1.68 0.92 1idhA20 LYS 70 HE2 0.03 0.14 -0.23 -0.04 2.99 2.89 1idhA20 LYS 70 HE3 0.03 0.06 -0.04 -0.04 2.99 3.00 1idhA20 GLN 71 H 0.01 0.02 -0.23 -0.55 8.47 7.72 1idhA20 GLN 71 HA 0.02 0.07 0.39 -0.75 4.36 4.09 1idhA20 GLN 71 HB2 0.01 -0.00 0.09 -0.04 2.15 2.21 1idhA20 GLN 71 HB3 0.01 -0.02 0.02 -0.04 2.02 1.99 1idhA20 GLN 71 HG2 0.01 0.03 -0.21 -0.04 2.40 2.20 1idhA20 GLN 71 HG3 0.02 0.02 0.11 -0.04 2.39 2.49 1idhA20 GLN 71 HE21 0.01 0.01 -0.03 -0.04 6.97 6.91 1idhA20 GLN 71 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1idhA20 ARG 72 H 0.02 0.09 -0.71 -0.55 8.46 7.31 1idhA20 ARG 72 HA 0.02 0.16 0.83 -0.75 4.34 4.59 1idhA20 ARG 72 HB2 0.02 0.04 0.00 -0.04 1.90 1.92 1idhA20 ARG 72 HB3 0.02 -0.06 -0.02 -0.04 1.80 1.70 1idhA20 ARG 72 HG2 0.02 -0.06 0.01 -0.04 1.67 1.60 1idhA20 ARG 72 HG3 0.03 0.02 -0.01 -0.04 1.67 1.68 1idhA20 ARG 72 HD2 0.03 0.01 -0.00 -0.04 3.22 3.21 1idhA20 ARG 72 HD3 0.03 -0.05 0.01 -0.04 3.22 3.17 1idhA20 PRO 73 HA 0.02 0.13 0.46 -0.51 4.44 4.54 1idhA20 PRO 73 HB2 0.02 -0.06 0.04 -0.04 2.28 2.24 1idhA20 PRO 73 HB3 0.03 0.09 0.08 -0.04 2.02 2.18 1idhA20 PRO 73 HG2 0.02 -0.03 -0.01 -0.04 2.03 1.96 1idhA20 PRO 73 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 1idhA20 PRO 73 HD2 0.02 0.01 0.25 -0.04 3.68 3.92 1idhA20 PRO 73 HD3 0.02 0.44 0.17 -0.04 3.65 4.24 1idhA20 GLY 74 H 0.02 0.11 0.06 -0.55 8.43 8.07 1idhA20 GLY 74 HA2 0.01 0.01 0.20 -0.51 4.01 3.72 1idhA20 GLY 74 HA3 0.01 0.07 0.18 -0.51 4.01 3.77