============================================================================= 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 -6.335 3.218 3.037 -99.200 -91.000 TYR 24 0.840 5.279 1.650 5.232 -99.200 -91.000 TRP 28 1.040 6.522 -9.636 4.893 -99.200 -91.000 TRP6 28 1.020 6.724 -11.797 3.971 -99.200 -91.000 PHE 32 1.000 1.359 -16.395 14.096 -99.200 -91.000 TYR 54 0.840 11.569 -13.093 2.096 -99.200 -91.000 HIS 68 0.900 -2.800 -8.768 -4.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1idiA1 ILE 1 HA 0.01 -0.17 -0.01 -0.75 4.18 3.26 1idiA1 ILE 1 HB 0.01 -0.04 -0.00 -0.04 1.89 1.81 1idiA1 ILE 1 HG12 0.01 -0.02 -0.09 -0.04 1.49 1.34 1idiA1 ILE 1 HG13 0.01 0.08 -0.03 -0.04 1.21 1.22 1idiA1 ILE 1 HG23 0.00 0.02 0.02 -0.04 0.93 0.94 1idiA1 ILE 1 HD13 0.01 -0.02 -0.39 -0.04 0.88 0.44 1idiA1 VAL 2 H 0.01 -0.03 -0.11 -0.55 8.24 7.57 1idiA1 VAL 2 HA 0.01 0.26 0.59 -0.75 4.13 4.24 1idiA1 VAL 2 HB 0.01 -0.21 0.04 -0.04 2.12 1.93 1idiA1 VAL 2 HG13 0.01 0.11 -0.32 -0.04 0.97 0.73 1idiA1 VAL 2 HG23 0.02 -0.02 -0.25 -0.04 0.95 0.66 1idiA1 CYS 3 H 0.03 0.03 0.04 -0.55 8.50 8.06 1idiA1 CYS 3 HA 0.01 0.30 0.70 -0.75 4.58 4.85 1idiA1 CYS 3 HB2 0.09 -0.02 0.25 -0.04 2.97 3.25 1idiA1 CYS 3 HB3 0.13 0.09 0.21 -0.04 2.97 3.36 1idiA1 HIS 4 H 0.22 0.11 0.12 -0.55 8.41 8.31 1idiA1 HIS 4 HA 0.02 0.08 0.53 -0.75 4.63 4.50 1idiA1 HIS 4 HB2 0.01 -0.00 0.16 -0.04 3.26 3.39 1idiA1 HIS 4 HB3 0.01 0.07 -0.06 -0.04 3.20 3.18 1idiA1 HIS 4 HD2 0.02 0.00 -0.04 -0.04 6.97 6.91 1idiA1 HIS 4 HE1 0.02 0.03 0.00 -0.04 7.75 7.76 1idiA1 THR 5 H 0.06 0.18 0.10 -0.55 8.28 8.07 1idiA1 THR 5 HA 0.05 0.05 0.67 -0.75 4.39 4.40 1idiA1 THR 5 HB 0.03 0.04 -0.24 -0.04 4.32 4.11 1idiA1 THR 5 HG23 0.02 0.06 -0.33 -0.04 1.22 0.93 1idiA1 THR 6 H 0.04 0.08 -0.01 -0.55 8.28 7.84 1idiA1 THR 6 HA 0.03 0.03 0.32 -0.75 4.39 4.03 1idiA1 THR 6 HB 0.03 0.12 0.31 -0.04 4.32 4.74 1idiA1 THR 6 HG23 0.02 -0.01 0.01 -0.04 1.22 1.20 1idiA1 ALA 7 H 0.02 0.08 0.05 -0.55 8.40 8.01 1idiA1 ALA 7 HA 0.01 0.06 0.37 -0.75 4.34 4.03 1idiA1 ALA 7 HB3 0.01 0.02 -0.14 -0.04 1.41 1.26 1idiA1 THR 8 H 0.01 0.58 0.47 -0.55 8.28 8.80 1idiA1 THR 8 HA 0.01 0.15 0.48 -0.75 4.39 4.28 1idiA1 THR 8 HB 0.01 -0.02 -0.03 -0.04 4.32 4.24 1idiA1 THR 8 HG23 0.01 -0.00 0.01 -0.04 1.22 1.19 1idiA1 SER 9 H 0.01 0.03 0.11 -0.55 8.46 8.07 1idiA1 SER 9 HA 0.01 0.26 0.64 -0.75 4.49 4.64 1idiA1 SER 9 HB2 0.01 -0.06 -0.13 -0.04 3.95 3.72 1idiA1 SER 9 HB3 0.01 -0.00 0.05 -0.04 3.93 3.95 1idiA1 PRO 10 HA 0.01 0.06 0.39 -0.51 4.44 4.39 1idiA1 PRO 10 HB2 0.01 0.03 0.02 -0.04 2.28 2.29 1idiA1 PRO 10 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1idiA1 PRO 10 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 1idiA1 PRO 10 HG3 0.00 0.04 0.10 -0.04 2.03 2.14 1idiA1 PRO 10 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 1idiA1 PRO 10 HD3 0.01 0.06 0.24 -0.04 3.65 3.92 1idiA1 ILE 11 H 0.01 -0.03 -0.24 -0.55 8.25 7.45 1idiA1 ILE 11 HA 0.01 0.03 0.34 -0.75 4.18 3.81 1idiA1 ILE 11 HB 0.03 -0.09 0.11 -0.04 1.89 1.90 1idiA1 ILE 11 HG12 0.02 0.10 -0.45 -0.04 1.49 1.12 1idiA1 ILE 11 HG13 0.02 -0.10 -0.15 -0.04 1.21 0.94 1idiA1 ILE 11 HG23 0.02 0.04 0.03 -0.04 0.93 0.98 1idiA1 ILE 11 HD13 0.02 0.01 -0.70 -0.04 0.88 0.16 1idiA1 SER 12 H 0.02 0.08 -0.00 -0.55 8.46 8.01 1idiA1 SER 12 HA 0.02 -0.09 0.21 -0.75 4.49 3.88 1idiA1 SER 12 HB2 0.01 0.24 0.17 -0.04 3.95 4.34 1idiA1 SER 12 HB3 0.01 0.10 0.11 -0.04 3.93 4.11 1idiA1 ALA 13 H 0.02 -0.08 -0.16 -0.55 8.40 7.63 1idiA1 ALA 13 HA 0.01 0.22 0.70 -0.75 4.34 4.50 1idiA1 ALA 13 HB3 0.01 0.07 -0.13 -0.04 1.41 1.32 1idiA1 VAL 14 H 0.01 0.18 0.08 -0.55 8.24 7.96 1idiA1 VAL 14 HA 0.00 0.19 0.82 -0.75 4.13 4.38 1idiA1 VAL 14 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 1idiA1 VAL 14 HG13 -0.00 0.02 -0.12 -0.04 0.97 0.83 1idiA1 VAL 14 HG23 0.00 0.02 -0.16 -0.04 0.95 0.77 1idiA1 THR 15 H 0.00 0.27 0.09 -0.55 8.28 8.10 1idiA1 THR 15 HA 0.00 0.14 0.58 -0.75 4.39 4.37 1idiA1 THR 15 HB 0.02 0.03 0.09 -0.04 4.32 4.42 1idiA1 THR 15 HG23 0.02 0.01 0.06 -0.04 1.22 1.27 1idiA1 CYS 16 H 0.00 0.05 0.19 -0.55 8.50 8.19 1idiA1 CYS 16 HA -0.01 0.19 0.78 -0.75 4.58 4.79 1idiA1 CYS 16 HB2 -0.02 -0.12 0.07 -0.04 2.97 2.86 1idiA1 CYS 16 HB3 -0.03 0.03 0.10 -0.04 2.97 3.03 1idiA1 PRO 17 HA -0.01 0.06 0.31 -0.51 4.44 4.30 1idiA1 PRO 17 HB2 -0.01 0.07 0.08 -0.04 2.28 2.38 1idiA1 PRO 17 HB3 -0.01 0.02 0.15 -0.04 2.02 2.14 1idiA1 PRO 17 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 1idiA1 PRO 17 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1idiA1 PRO 17 HD2 -0.02 0.06 0.12 -0.04 3.68 3.80 1idiA1 PRO 17 HD3 -0.02 0.10 0.19 -0.04 3.65 3.88 1idiA1 PRO 18 HA -0.00 0.18 0.53 -0.51 4.44 4.63 1idiA1 PRO 18 HB2 -0.00 0.02 0.03 -0.04 2.28 2.29 1idiA1 PRO 18 HB3 -0.00 0.04 0.08 -0.04 2.02 2.09 1idiA1 PRO 18 HG2 -0.00 0.02 0.07 -0.04 2.03 2.07 1idiA1 PRO 18 HG3 -0.00 0.02 0.07 -0.04 2.03 2.07 1idiA1 PRO 18 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 1idiA1 PRO 18 HD3 -0.00 0.10 0.17 -0.04 3.65 3.88 1idiA1 GLY 19 H -0.00 0.21 0.18 -0.55 8.43 8.27 1idiA1 GLY 19 HA2 0.00 -0.01 0.25 -0.51 4.01 3.74 1idiA1 GLY 19 HA3 -0.00 0.08 0.82 -0.51 4.01 4.39 1idiA1 GLU 20 H 0.00 0.08 0.12 -0.55 8.60 8.26 1idiA1 GLU 20 HA 0.01 0.22 0.57 -0.75 4.29 4.33 1idiA1 GLU 20 HB2 0.01 0.00 0.08 -0.04 2.09 2.15 1idiA1 GLU 20 HB3 0.01 -0.05 0.14 -0.04 1.99 2.05 1idiA1 GLU 20 HG2 0.01 0.06 -0.01 -0.04 2.34 2.36 1idiA1 GLU 20 HG3 0.01 -0.03 0.01 -0.04 2.34 2.28 1idiA1 ASN 21 H 0.01 0.22 0.02 -0.55 8.53 8.23 1idiA1 ASN 21 HA 0.02 0.11 0.30 -0.75 4.76 4.43 1idiA1 ASN 21 HB2 0.02 -0.22 -0.13 -0.04 2.88 2.51 1idiA1 ASN 21 HB3 0.05 -0.00 -0.10 -0.04 2.79 2.70 1idiA1 ASN 21 HD21 0.06 -0.25 -0.21 -0.04 7.03 6.58 1idiA1 ASN 21 HD22 0.04 0.17 -0.25 -0.04 7.74 7.66 1idiA1 LEU 22 H -0.02 -0.05 -0.27 -0.55 8.37 7.49 1idiA1 LEU 22 HA -0.05 -0.05 0.28 -0.75 4.35 3.77 1idiA1 LEU 22 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.65 1idiA1 LEU 22 HB3 -0.03 -0.08 0.07 -0.04 1.64 1.57 1idiA1 LEU 22 HG -0.01 0.29 -0.29 -0.04 1.64 1.59 1idiA1 LEU 22 HD13 -0.00 -0.06 -0.05 -0.04 0.93 0.77 1idiA1 LEU 22 HD23 -0.01 -0.08 -0.32 -0.04 0.89 0.44 1idiA1 CYS 23 H -0.03 0.32 0.09 -0.55 8.50 8.33 1idiA1 CYS 23 HA -0.21 -0.06 0.56 -0.75 4.58 4.12 1idiA1 CYS 23 HB2 0.02 0.02 0.19 -0.04 2.97 3.16 1idiA1 CYS 23 HB3 -0.01 -0.18 0.22 -0.04 2.97 2.95 1idiA1 TYR 24 H -0.36 0.07 -0.05 -0.55 8.29 7.40 1idiA1 TYR 24 HA -0.01 0.08 0.29 -0.75 4.56 4.17 1idiA1 TYR 24 HB2 0.00 0.12 -0.28 -0.04 3.06 2.86 1idiA1 TYR 24 HB3 0.00 -0.09 -0.07 -0.04 2.98 2.78 1idiA1 TYR 24 HD2 0.01 -0.06 -0.07 -0.04 7.15 6.99 1idiA1 TYR 24 HE2 0.02 0.05 -0.15 -0.04 6.85 6.72 1idiA1 ARG 25 H 0.09 0.26 0.03 -0.55 8.46 8.29 1idiA1 ARG 25 HA 0.04 0.20 0.74 -0.75 4.34 4.56 1idiA1 ARG 25 HB2 0.01 -0.03 0.16 -0.04 1.90 1.99 1idiA1 ARG 25 HB3 -0.01 -0.02 0.03 -0.04 1.80 1.76 1idiA1 ARG 25 HG2 -0.01 0.07 0.14 -0.04 1.67 1.83 1idiA1 ARG 25 HG3 -0.03 -0.10 0.15 -0.04 1.67 1.65 1idiA1 ARG 25 HD2 -0.10 0.15 -0.04 -0.04 3.22 3.18 1idiA1 ARG 25 HD3 -0.17 -0.07 0.01 -0.04 3.22 2.96 1idiA1 LYS 26 H 0.06 0.37 -0.42 -0.55 8.42 7.87 1idiA1 LYS 26 HA -0.10 0.25 0.50 -0.75 4.32 4.21 1idiA1 LYS 26 HB2 -0.67 -0.03 -0.15 -0.04 1.87 0.98 1idiA1 LYS 26 HB3 -0.24 0.01 -0.03 -0.04 1.79 1.48 1idiA1 LYS 26 HG2 -0.07 0.07 -0.35 -0.04 1.46 1.07 1idiA1 LYS 26 HG3 -0.20 -0.01 -0.10 -0.04 1.46 1.11 1idiA1 LYS 26 HD2 -0.16 -0.05 -0.08 -0.04 1.69 1.35 1idiA1 LYS 26 HD3 -0.67 -0.03 -0.08 -0.04 1.68 0.86 1idiA1 LYS 26 HE2 -0.14 0.00 -0.08 -0.04 2.99 2.72 1idiA1 LYS 26 HE3 -0.01 0.02 -0.09 -0.04 2.99 2.87 1idiA1 MET 27 H -0.02 -0.05 0.13 -0.55 8.47 7.99 1idiA1 MET 27 HA -0.00 -0.11 0.23 -0.75 4.52 3.88 1idiA1 MET 27 HB2 0.00 -0.11 0.26 -0.04 2.15 2.26 1idiA1 MET 27 HB3 0.07 0.05 0.18 -0.04 2.03 2.29 1idiA1 MET 27 HG2 -0.02 -0.04 0.21 -0.04 2.63 2.73 1idiA1 MET 27 HG3 -0.04 0.11 0.09 -0.04 2.56 2.68 1idiA1 MET 27 HE3 0.04 0.02 0.06 -0.04 2.10 2.18 1idiA1 TRP 28 H 0.18 0.13 0.12 -0.55 7.97 7.85 1idiA1 TRP 28 HA -0.09 0.07 0.19 -0.75 4.62 4.04 1idiA1 TRP 28 HB2 -0.10 -0.03 -0.25 -0.04 3.23 2.81 1idiA1 TRP 28 HB3 -0.10 0.16 -0.42 -0.04 3.23 2.82 1idiA1 TRP 28 HD1 -0.11 0.10 -0.02 -0.04 7.22 7.14 1idiA1 TRP 28 HE1 -0.18 0.10 0.05 -0.04 10.20 10.13 1idiA1 TRP 28 HE3 -0.12 0.02 -0.05 -0.04 7.59 7.41 1idiA1 TRP 28 HZ2 -0.39 0.08 0.01 -0.04 7.44 7.11 1idiA1 TRP 28 HZ3 -0.13 0.07 -0.07 -0.04 7.13 6.95 1idiA1 TRP 28 HH2 -0.32 0.06 -0.03 -0.04 7.19 6.85 1idiA1 CYS 29 H -0.87 -0.06 0.05 -0.55 8.50 7.06 1idiA1 CYS 29 HA -0.34 0.24 0.59 -0.75 4.58 4.32 1idiA1 CYS 29 HB2 -0.68 0.00 -0.54 -0.04 2.97 1.70 1idiA1 CYS 29 HB3 -1.35 0.03 -0.29 -0.04 2.97 1.32 1idiA1 ASP 30 H -1.65 -0.07 0.05 -0.55 8.40 6.18 1idiA1 ASP 30 HA -0.14 0.00 0.36 -0.75 4.63 4.09 1idiA1 ASP 30 HB2 -0.06 -0.03 -0.10 -0.04 2.71 2.48 1idiA1 ASP 30 HB3 -0.12 0.10 0.21 -0.04 2.70 2.85 1idiA1 ALA 31 H -0.20 0.18 0.24 -0.55 8.40 8.07 1idiA1 ALA 31 HA -0.35 0.15 0.77 -0.75 4.34 4.15 1idiA1 ALA 31 HB3 -0.32 0.00 0.07 -0.04 1.41 1.12 1idiA1 PHE 32 H -0.12 0.13 0.14 -0.55 8.34 7.93 1idiA1 PHE 32 HA -0.13 0.10 0.80 -0.75 4.62 4.63 1idiA1 PHE 32 HB2 -0.07 0.02 0.01 -0.04 3.15 3.06 1idiA1 PHE 32 HB3 -0.07 0.06 -0.11 -0.04 3.06 2.90 1idiA1 PHE 32 HD2 -0.06 -0.02 -0.03 -0.04 7.28 7.13 1idiA1 PHE 32 HE2 -0.03 -0.00 -0.04 -0.04 7.38 7.26 1idiA1 PHE 32 HZ -0.03 -0.00 -0.04 -0.04 7.32 7.21 1idiA1 CYS 33 H 0.06 0.09 0.01 -0.55 8.50 8.12 1idiA1 CYS 33 HA -0.03 0.23 0.54 -0.75 4.58 4.57 1idiA1 CYS 33 HB2 -0.09 -0.07 0.10 -0.04 2.97 2.87 1idiA1 CYS 33 HB3 -0.06 -0.01 0.04 -0.04 2.97 2.91 1idiA1 SER 34 H -0.01 0.09 0.13 -0.55 8.46 8.12 1idiA1 SER 34 HA -0.01 0.03 0.34 -0.75 4.49 4.10 1idiA1 SER 34 HB2 -0.02 0.12 0.10 -0.04 3.95 4.11 1idiA1 SER 34 HB3 -0.02 0.02 0.20 -0.04 3.93 4.09 1idiA1 SER 35 H -0.02 0.03 -0.06 -0.55 8.46 7.86 1idiA1 SER 35 HA -0.01 0.19 0.67 -0.75 4.49 4.59 1idiA1 SER 35 HB2 -0.02 0.19 -0.36 -0.04 3.95 3.72 1idiA1 SER 35 HB3 -0.02 -0.06 -0.13 -0.04 3.93 3.68 1idiA1 ARG 36 H -0.00 0.20 0.02 -0.55 8.46 8.14 1idiA1 ARG 36 HA 0.01 0.12 0.81 -0.75 4.34 4.54 1idiA1 ARG 36 HB2 0.01 -0.02 0.02 -0.04 1.90 1.86 1idiA1 ARG 36 HB3 0.02 0.04 0.16 -0.04 1.80 1.97 1idiA1 ARG 36 HG2 0.02 0.01 0.02 -0.04 1.67 1.68 1idiA1 ARG 36 HG3 0.01 0.10 0.05 -0.04 1.67 1.79 1idiA1 ARG 36 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1idiA1 ARG 36 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1idiA1 GLY 37 H 0.01 0.07 -0.08 -0.55 8.43 7.88 1idiA1 GLY 37 HA2 0.05 0.03 0.17 -0.51 4.01 3.75 1idiA1 GLY 37 HA3 0.03 0.15 0.73 -0.51 4.01 4.42 1idiA1 LYS 38 H -0.03 0.56 0.23 -0.55 8.42 8.63 1idiA1 LYS 38 HA -0.02 0.01 0.37 -0.75 4.32 3.93 1idiA1 LYS 38 HB2 -0.04 0.17 -0.00 -0.04 1.87 1.96 1idiA1 LYS 38 HB3 -0.01 -0.35 -0.13 -0.04 1.79 1.25 1idiA1 LYS 38 HG2 -0.04 -0.04 -0.22 -0.04 1.46 1.12 1idiA1 LYS 38 HG3 -0.03 -0.06 -0.04 -0.04 1.46 1.28 1idiA1 LYS 38 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.67 1idiA1 LYS 38 HD3 0.01 0.09 0.13 -0.04 1.68 1.86 1idiA1 LYS 38 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1idiA1 LYS 38 HE3 0.03 0.00 0.03 -0.04 2.99 3.01 1idiA1 VAL 39 H -0.09 0.04 0.05 -0.55 8.24 7.69 1idiA1 VAL 39 HA -0.10 -0.16 0.30 -0.75 4.13 3.43 1idiA1 VAL 39 HB -0.44 0.16 -0.68 -0.04 2.12 1.11 1idiA1 VAL 39 HG13 -0.03 0.05 -0.31 -0.04 0.97 0.64 1idiA1 VAL 39 HG23 -0.29 -0.02 -0.06 -0.04 0.95 0.54 1idiA1 VAL 40 H -0.02 -0.18 -0.03 -0.55 8.24 7.45 1idiA1 VAL 40 HA 0.01 0.32 0.45 -0.75 4.13 4.16 1idiA1 VAL 40 HB 0.02 0.16 -0.07 -0.04 2.12 2.19 1idiA1 VAL 40 HG13 -0.01 -0.07 -0.26 -0.04 0.97 0.60 1idiA1 VAL 40 HG23 0.01 0.02 -0.14 -0.04 0.95 0.80 1idiA1 GLU 41 H 0.04 0.22 0.10 -0.55 8.60 8.41 1idiA1 GLU 41 HA 0.04 0.21 0.61 -0.75 4.29 4.40 1idiA1 GLU 41 HB2 0.02 0.05 0.09 -0.04 2.09 2.22 1idiA1 GLU 41 HB3 0.06 -0.06 0.19 -0.04 1.99 2.13 1idiA1 GLU 41 HG2 0.06 0.02 0.13 -0.04 2.34 2.51 1idiA1 GLU 41 HG3 0.04 0.05 0.09 -0.04 2.34 2.47 1idiA1 LEU 42 H 0.13 0.18 0.17 -0.55 8.37 8.31 1idiA1 LEU 42 HA 0.19 0.12 0.36 -0.75 4.35 4.27 1idiA1 LEU 42 HB2 0.08 -0.07 0.14 -0.04 1.64 1.75 1idiA1 LEU 42 HB3 0.10 0.23 0.29 -0.04 1.64 2.23 1idiA1 LEU 42 HG 0.08 -0.11 -0.35 -0.04 1.64 1.22 1idiA1 LEU 42 HD13 0.05 -0.01 -0.15 -0.04 0.93 0.78 1idiA1 LEU 42 HD23 0.16 0.03 -0.07 -0.04 0.89 0.97 1idiA1 GLY 43 H -0.04 0.14 0.16 -0.55 8.43 8.14 1idiA1 GLY 43 HA2 -0.05 0.19 0.56 -0.51 4.01 4.20 1idiA1 GLY 43 HA3 -0.28 -0.02 0.34 -0.51 4.01 3.53 1idiA1 CYS 44 H -0.21 0.20 0.05 -0.55 8.50 7.99 1idiA1 CYS 44 HA -0.15 0.05 0.11 -0.75 4.58 3.84 1idiA1 CYS 44 HB2 -0.06 -0.00 0.09 -0.04 2.97 2.96 1idiA1 CYS 44 HB3 -0.06 0.03 0.04 -0.04 2.97 2.94 1idiA1 ALA 45 H -0.17 0.45 0.12 -0.55 8.40 8.26 1idiA1 ALA 45 HA -0.07 0.22 0.74 -0.75 4.34 4.48 1idiA1 ALA 45 HB3 -0.26 -0.04 -0.05 -0.04 1.41 1.02 1idiA1 ALA 46 H -0.06 0.15 0.12 -0.55 8.40 8.06 1idiA1 ALA 46 HA 0.00 -0.12 0.16 -0.75 4.34 3.63 1idiA1 ALA 46 HB3 -0.01 0.06 0.05 -0.04 1.41 1.46 1idiA1 THR 47 H 0.05 -0.13 -0.26 -0.55 8.28 7.39 1idiA1 THR 47 HA 0.03 0.23 0.81 -0.75 4.39 4.71 1idiA1 THR 47 HB 0.02 0.13 -0.32 -0.04 4.32 4.11 1idiA1 THR 47 HG23 0.06 -0.03 -0.18 -0.04 1.22 1.03 1idiA1 CYS 48 H 0.14 -0.10 0.02 -0.55 8.50 8.01 1idiA1 CYS 48 HA 0.08 -0.04 0.31 -0.75 4.58 4.18 1idiA1 CYS 48 HB2 -0.00 0.06 0.02 -0.04 2.97 3.01 1idiA1 CYS 48 HB3 0.04 -0.15 0.02 -0.04 2.97 2.84 1idiA1 PRO 49 HA 0.02 0.23 0.46 -0.51 4.44 4.64 1idiA1 PRO 49 HB2 0.03 0.05 -0.05 -0.04 2.28 2.27 1idiA1 PRO 49 HB3 0.04 0.04 -0.06 -0.04 2.02 2.00 1idiA1 PRO 49 HG2 0.05 0.01 0.01 -0.04 2.03 2.06 1idiA1 PRO 49 HG3 0.10 0.05 -0.00 -0.04 2.03 2.14 1idiA1 PRO 49 HD2 0.04 0.05 0.13 -0.04 3.68 3.86 1idiA1 PRO 49 HD3 0.15 -0.04 0.09 -0.04 3.65 3.81 1idiA1 SER 50 H -0.03 -0.01 -0.09 -0.55 8.46 7.78 1idiA1 SER 50 HA -0.02 0.22 0.59 -0.75 4.49 4.52 1idiA1 SER 50 HB2 -0.06 -0.07 0.13 -0.04 3.95 3.91 1idiA1 SER 50 HB3 -0.04 0.02 0.09 -0.04 3.93 3.96 1idiA1 LYS 51 H -0.10 0.02 0.06 -0.55 8.42 7.84 1idiA1 LYS 51 HA -0.15 -0.15 0.33 -0.75 4.32 3.60 1idiA1 LYS 51 HB2 -0.12 -0.10 -0.13 -0.04 1.87 1.49 1idiA1 LYS 51 HB3 -0.07 0.13 -0.46 -0.04 1.79 1.34 1idiA1 LYS 51 HG2 -0.10 -0.08 -0.14 -0.04 1.46 1.11 1idiA1 LYS 51 HG3 -0.10 0.06 -0.17 -0.04 1.46 1.21 1idiA1 LYS 51 HD2 -0.05 -0.06 -0.20 -0.04 1.69 1.34 1idiA1 LYS 51 HD3 -0.04 0.04 -0.13 -0.04 1.68 1.51 1idiA1 LYS 51 HE2 -0.03 -0.00 -0.09 -0.04 2.99 2.83 1idiA1 LYS 51 HE3 -0.05 0.02 -0.32 -0.04 2.99 2.59 1idiA1 LYS 52 H -0.09 -0.08 0.05 -0.55 8.42 7.74 1idiA1 LYS 52 HA -0.05 0.17 0.42 -0.75 4.32 4.10 1idiA1 LYS 52 HB2 -0.06 -0.03 0.08 -0.04 1.87 1.82 1idiA1 LYS 52 HB3 -0.05 0.03 0.14 -0.04 1.79 1.87 1idiA1 LYS 52 HG2 -0.04 0.34 -0.21 -0.04 1.46 1.51 1idiA1 LYS 52 HG3 -0.04 -0.15 -0.29 -0.04 1.46 0.93 1idiA1 LYS 52 HD2 -0.04 -0.07 -0.03 -0.04 1.69 1.51 1idiA1 LYS 52 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 1idiA1 LYS 52 HE2 -0.03 -0.02 -0.09 -0.04 2.99 2.82 1idiA1 LYS 52 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1idiA1 PRO 53 HA -0.09 0.17 0.20 -0.51 4.44 4.20 1idiA1 PRO 53 HB2 -0.33 0.05 0.02 -0.04 2.28 1.98 1idiA1 PRO 53 HB3 -0.17 0.07 0.05 -0.04 2.02 1.93 1idiA1 PRO 53 HG2 -0.48 0.03 0.11 -0.04 2.03 1.65 1idiA1 PRO 53 HG3 -0.18 0.09 0.08 -0.04 2.03 1.97 1idiA1 PRO 53 HD2 0.01 -0.02 0.19 -0.04 3.68 3.82 1idiA1 PRO 53 HD3 -0.07 0.17 0.20 -0.04 3.65 3.91 1idiA1 TYR 54 H 0.18 0.01 0.09 -0.55 8.29 8.02 1idiA1 TYR 54 HA -0.10 0.10 0.02 -0.75 4.56 3.82 1idiA1 TYR 54 HB2 -0.40 -0.01 0.01 -0.04 3.06 2.61 1idiA1 TYR 54 HB3 -0.10 0.05 0.03 -0.04 2.98 2.91 1idiA1 TYR 54 HD2 -0.20 -0.04 0.07 -0.04 7.15 6.94 1idiA1 TYR 54 HE2 -0.09 0.01 0.03 -0.04 6.85 6.75 1idiA1 GLU 55 H -0.00 0.26 0.16 -0.55 8.60 8.47 1idiA1 GLU 55 HA -0.09 0.20 -0.20 -0.75 4.29 3.45 1idiA1 GLU 55 HB2 -0.76 0.01 -0.07 -0.04 2.09 1.23 1idiA1 GLU 55 HB3 -0.58 -0.03 0.12 -0.04 1.99 1.46 1idiA1 GLU 55 HG2 -0.15 -0.04 -0.11 -0.04 2.34 2.00 1idiA1 GLU 55 HG3 -0.30 -0.06 0.03 -0.04 2.34 1.97 1idiA1 GLU 56 H -0.15 0.03 -0.02 -0.55 8.60 7.91 1idiA1 GLU 56 HA -0.04 0.02 0.40 -0.75 4.29 3.92 1idiA1 GLU 56 HB2 -0.13 0.01 0.02 -0.04 2.09 1.95 1idiA1 GLU 56 HB3 -0.10 0.12 0.08 -0.04 1.99 2.06 1idiA1 GLU 56 HG2 -0.01 -0.03 -0.19 -0.04 2.34 2.06 1idiA1 GLU 56 HG3 -0.31 -0.08 -0.18 -0.04 2.34 1.73 1idiA1 VAL 57 H -0.02 -0.25 0.25 -0.55 8.24 7.67 1idiA1 VAL 57 HA -0.01 0.21 0.72 -0.75 4.13 4.29 1idiA1 VAL 57 HB 0.01 0.06 0.11 -0.04 2.12 2.26 1idiA1 VAL 57 HG13 0.00 -0.06 -0.06 -0.04 0.97 0.81 1idiA1 VAL 57 HG23 0.01 0.08 0.09 -0.04 0.95 1.09 1idiA1 THR 58 H -0.00 0.14 0.09 -0.55 8.28 7.97 1idiA1 THR 58 HA -0.02 0.09 0.15 -0.75 4.39 3.86 1idiA1 THR 58 HB 0.00 0.13 -0.01 -0.04 4.32 4.41 1idiA1 THR 58 HG23 -0.02 0.03 -0.11 -0.04 1.22 1.09 1idiA1 CYS 59 H 0.02 0.18 0.02 -0.55 8.50 8.17 1idiA1 CYS 59 HA 0.06 -0.10 0.45 -0.75 4.58 4.23 1idiA1 CYS 59 HB2 0.02 0.06 -0.14 -0.04 2.97 2.87 1idiA1 CYS 59 HB3 0.03 0.04 -0.11 -0.04 2.97 2.90 1idiA1 CYS 60 H 0.04 0.02 0.13 -0.55 8.50 8.14 1idiA1 CYS 60 HA 0.02 0.08 0.63 -0.75 4.58 4.55 1idiA1 CYS 60 HB2 0.02 -0.07 0.14 -0.04 2.97 3.02 1idiA1 CYS 60 HB3 0.01 0.06 -0.05 -0.04 2.97 2.95 1idiA1 SER 61 H 0.01 0.18 0.14 -0.55 8.46 8.24 1idiA1 SER 61 HA 0.01 0.13 0.65 -0.75 4.49 4.52 1idiA1 SER 61 HB2 0.01 0.02 0.09 -0.04 3.95 4.03 1idiA1 SER 61 HB3 0.01 0.01 0.02 -0.04 3.93 3.93 1idiA1 THR 62 H 0.01 0.06 -0.34 -0.55 8.28 7.46 1idiA1 THR 62 HA 0.01 0.16 0.64 -0.75 4.39 4.44 1idiA1 THR 62 HB 0.01 0.11 -0.39 -0.04 4.32 4.01 1idiA1 THR 62 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.02 1idiA1 ASP 63 H 0.01 0.19 0.07 -0.55 8.40 8.13 1idiA1 ASP 63 HA 0.01 0.02 0.37 -0.75 4.63 4.28 1idiA1 ASP 63 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 1idiA1 ASP 63 HB3 0.01 -0.02 0.00 -0.04 2.70 2.66 1idiA1 LYS 64 H 0.01 0.31 0.18 -0.55 8.42 8.36 1idiA1 LYS 64 HA -0.01 0.25 0.54 -0.75 4.32 4.33 1idiA1 LYS 64 HB2 0.02 -0.19 0.07 -0.04 1.87 1.73 1idiA1 LYS 64 HB3 0.00 0.10 0.02 -0.04 1.79 1.86 1idiA1 LYS 64 HG2 -0.07 0.10 0.04 -0.04 1.46 1.49 1idiA1 LYS 64 HG3 0.00 -0.32 0.16 -0.04 1.46 1.26 1idiA1 LYS 64 HD2 0.03 -0.07 -0.03 -0.04 1.69 1.58 1idiA1 LYS 64 HD3 0.00 0.06 -0.07 -0.04 1.68 1.63 1idiA1 LYS 64 HE2 0.11 0.04 -0.08 -0.04 2.99 3.02 1idiA1 LYS 64 HE3 0.11 -0.02 -0.35 -0.04 2.99 2.69 1idiA1 CYS 65 H 0.01 0.35 -0.47 -0.55 8.50 7.84 1idiA1 CYS 65 HA 0.01 0.00 0.32 -0.75 4.58 4.16 1idiA1 CYS 65 HB2 0.01 0.02 0.11 -0.04 2.97 3.06 1idiA1 CYS 65 HB3 0.01 -0.13 0.07 -0.04 2.97 2.88 1idiA1 ASN 66 H -0.00 0.19 0.11 -0.55 8.53 8.28 1idiA1 ASN 66 HA -0.01 0.04 0.22 -0.75 4.76 4.26 1idiA1 ASN 66 HB2 -0.01 0.03 -0.07 -0.04 2.88 2.79 1idiA1 ASN 66 HB3 -0.01 -0.09 -0.42 -0.04 2.79 2.22 1idiA1 ASN 66 HD21 0.01 -0.08 -0.09 -0.04 7.03 6.83 1idiA1 ASN 66 HD22 0.01 0.22 -0.50 -0.04 7.74 7.43 1idiA1 PRO 67 HA 0.06 0.05 0.04 -0.51 4.44 4.08 1idiA1 PRO 67 HB2 0.03 0.01 -0.03 -0.04 2.28 2.25 1idiA1 PRO 67 HB3 0.01 -0.06 -0.09 -0.04 2.02 1.85 1idiA1 PRO 67 HG2 0.08 0.16 -0.14 -0.04 2.03 2.09 1idiA1 PRO 67 HG3 0.02 0.08 -0.08 -0.04 2.03 2.00 1idiA1 PRO 67 HD2 0.02 0.12 -0.07 -0.04 3.68 3.71 1idiA1 PRO 67 HD3 -0.01 0.08 0.07 -0.04 3.65 3.75 1idiA1 HIS 68 H 0.10 0.05 0.01 -0.55 8.41 8.03 1idiA1 HIS 68 HA 0.01 0.12 -0.01 -0.75 4.63 3.99 1idiA1 HIS 68 HB2 0.02 -0.11 -0.01 -0.04 3.26 3.12 1idiA1 HIS 68 HB3 0.02 0.09 0.03 -0.04 3.20 3.29 1idiA1 HIS 68 HD2 0.02 0.00 -0.04 -0.04 6.97 6.91 1idiA1 HIS 68 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.69 1idiA1 PRO 69 HA 0.04 0.20 0.39 -0.51 4.44 4.56 1idiA1 PRO 69 HB2 0.02 0.03 0.02 -0.04 2.28 2.31 1idiA1 PRO 69 HB3 0.03 0.05 0.11 -0.04 2.02 2.16 1idiA1 PRO 69 HG2 0.01 -0.10 0.06 -0.04 2.03 1.96 1idiA1 PRO 69 HG3 0.02 0.08 -0.03 -0.04 2.03 2.06 1idiA1 PRO 69 HD2 0.04 0.15 -0.25 -0.04 3.68 3.58 1idiA1 PRO 69 HD3 0.04 0.10 -0.26 -0.04 3.65 3.49 1idiA1 LYS 70 H -0.00 0.09 0.01 -0.55 8.42 7.96 1idiA1 LYS 70 HA -0.04 -0.07 0.34 -0.75 4.32 3.80 1idiA1 LYS 70 HB2 -0.06 -0.10 -0.01 -0.04 1.87 1.66 1idiA1 LYS 70 HB3 -0.23 0.09 -0.21 -0.04 1.79 1.40 1idiA1 LYS 70 HG2 -0.07 -0.01 -0.01 -0.04 1.46 1.33 1idiA1 LYS 70 HG3 -0.18 0.00 -0.01 -0.04 1.46 1.23 1idiA1 LYS 70 HD2 -0.09 0.01 -0.33 -0.04 1.69 1.24 1idiA1 LYS 70 HD3 -0.11 -0.02 -0.12 -0.04 1.68 1.39 1idiA1 LYS 70 HE2 -0.18 0.07 -0.28 -0.04 2.99 2.56 1idiA1 LYS 70 HE3 -0.14 0.02 -0.11 -0.04 2.99 2.72 1idiA1 GLN 71 H -0.04 0.02 0.05 -0.55 8.47 7.95 1idiA1 GLN 71 HA -0.03 0.24 0.75 -0.75 4.36 4.56 1idiA1 GLN 71 HB2 -0.01 0.04 0.01 -0.04 2.15 2.15 1idiA1 GLN 71 HB3 -0.01 0.07 -0.21 -0.04 2.02 1.83 1idiA1 GLN 71 HG2 -0.01 -0.05 0.15 -0.04 2.40 2.45 1idiA1 GLN 71 HG3 -0.01 0.03 0.00 -0.04 2.39 2.38 1idiA1 GLN 71 HE21 -0.01 0.08 0.07 -0.04 6.97 7.07 1idiA1 GLN 71 HE22 -0.01 -0.00 0.04 -0.04 7.69 7.67 1idiA1 ARG 72 H -0.02 0.15 0.16 -0.55 8.46 8.20 1idiA1 ARG 72 HA -0.02 0.16 0.65 -0.75 4.34 4.38 1idiA1 ARG 72 HB2 -0.01 -0.08 -0.20 -0.04 1.90 1.58 1idiA1 ARG 72 HB3 -0.01 0.14 -0.05 -0.04 1.80 1.84 1idiA1 ARG 72 HG2 -0.01 0.00 -0.05 -0.04 1.67 1.57 1idiA1 ARG 72 HG3 -0.01 0.19 -0.14 -0.04 1.67 1.67 1idiA1 ARG 72 HD2 -0.01 0.02 -0.09 -0.04 3.22 3.10 1idiA1 ARG 72 HD3 -0.01 -0.06 -0.26 -0.04 3.22 2.85 1idiA1 PRO 73 HA -0.01 0.02 0.67 -0.51 4.44 4.62 1idiA1 PRO 73 HB2 -0.00 0.06 0.06 -0.04 2.28 2.36 1idiA1 PRO 73 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 1idiA1 PRO 73 HG2 -0.00 0.04 0.15 -0.04 2.03 2.18 1idiA1 PRO 73 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 1idiA1 PRO 73 HD2 -0.01 0.11 0.22 -0.04 3.68 3.96 1idiA1 PRO 73 HD3 -0.01 0.13 0.13 -0.04 3.65 3.85 1idiA1 GLY 74 H -0.00 0.11 0.08 -0.55 8.43 8.06 1idiA1 GLY 74 HA2 -0.00 0.21 0.54 -0.51 4.01 4.24 1idiA1 GLY 74 HA3 -0.00 0.06 0.02 -0.51 4.01 3.57