============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 11 0.900 -1.292 -9.011 -7.245 -99.200 -91.000 PHE 14 1.000 5.393 0.868 -7.800 -99.200 -91.000 TYR 19 0.840 -3.280 -2.399 0.744 -99.200 -91.000 HIS 28 0.900 0.683 0.805 -0.195 -99.200 -91.000 HIS 33 0.900 5.063 1.531 -3.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elwA12 GLY 1 HA2 -0.01 -0.12 0.19 -0.51 4.01 3.57 2elwA12 GLY 1 HA3 -0.01 -0.01 0.10 -0.51 4.01 3.58 2elwA12 SER 2 H -0.01 0.03 0.08 -0.55 8.46 8.01 2elwA12 SER 2 HA -0.00 0.25 0.96 -0.75 4.49 4.94 2elwA12 SER 2 HB2 -0.00 -0.00 0.02 -0.04 3.95 3.92 2elwA12 SER 2 HB3 -0.00 0.05 -0.03 -0.04 3.93 3.91 2elwA12 SER 3 H -0.01 0.11 0.19 -0.55 8.46 8.21 2elwA12 SER 3 HA -0.01 0.20 0.84 -0.75 4.49 4.78 2elwA12 SER 3 HB2 -0.00 -0.03 0.03 -0.04 3.95 3.91 2elwA12 SER 3 HB3 -0.00 0.01 -0.01 -0.04 3.93 3.88 2elwA12 GLY 4 H -0.01 0.23 0.07 -0.55 8.43 8.18 2elwA12 GLY 4 HA2 -0.01 0.17 0.97 -0.51 4.01 4.62 2elwA12 GLY 4 HA3 -0.01 0.05 0.29 -0.51 4.01 3.82 2elwA12 SER 5 H -0.01 0.29 0.14 -0.55 8.46 8.34 2elwA12 SER 5 HA -0.02 0.15 0.59 -0.75 4.49 4.46 2elwA12 SER 5 HB2 -0.01 -0.04 -0.12 -0.04 3.95 3.75 2elwA12 SER 5 HB3 -0.01 0.01 0.01 -0.04 3.93 3.90 2elwA12 SER 6 H -0.01 0.26 0.10 -0.55 8.46 8.26 2elwA12 SER 6 HA -0.00 0.08 0.89 -0.75 4.49 4.71 2elwA12 SER 6 HB2 -0.04 0.02 0.05 -0.04 3.95 3.93 2elwA12 SER 6 HB3 -0.01 0.08 -0.04 -0.04 3.93 3.92 2elwA12 GLY 7 H 0.01 0.09 0.12 -0.55 8.43 8.11 2elwA12 GLY 7 HA2 0.02 0.18 0.70 -0.51 4.01 4.40 2elwA12 GLY 7 HA3 0.02 -0.00 0.31 -0.51 4.01 3.83 2elwA12 ILE 8 H 0.03 -0.02 0.11 -0.55 8.25 7.82 2elwA12 ILE 8 HA 0.04 0.06 0.43 -0.75 4.18 3.95 2elwA12 ILE 8 HB 0.05 -0.00 0.09 -0.04 1.89 1.99 2elwA12 ILE 8 HG12 0.04 0.06 0.02 -0.04 1.49 1.57 2elwA12 ILE 8 HG13 0.05 -0.10 0.09 -0.04 1.21 1.20 2elwA12 ILE 8 HG23 0.03 0.02 0.09 -0.04 0.93 1.04 2elwA12 ILE 8 HD13 0.11 0.04 -0.26 -0.04 0.88 0.73 2elwA12 LYS 9 H 0.04 0.13 0.12 -0.55 8.42 8.15 2elwA12 LYS 9 HA 0.18 0.26 0.86 -0.75 4.32 4.87 2elwA12 LYS 9 HB2 0.02 -0.03 0.15 -0.04 1.87 1.96 2elwA12 LYS 9 HB3 -0.04 -0.01 0.26 -0.04 1.79 1.96 2elwA12 LYS 9 HG2 0.05 -0.02 0.04 -0.04 1.46 1.48 2elwA12 LYS 9 HG3 0.16 0.07 -0.00 -0.04 1.46 1.64 2elwA12 LYS 9 HD2 0.06 0.07 -0.05 -0.04 1.69 1.72 2elwA12 LYS 9 HD3 0.05 -0.00 -0.13 -0.04 1.68 1.56 2elwA12 LYS 9 HE2 0.02 0.01 0.03 -0.04 2.99 3.01 2elwA12 LYS 9 HE3 0.02 -0.08 0.03 -0.04 2.99 2.93 2elwA12 GLN 10 H 0.08 0.18 -0.36 -0.55 8.47 7.82 2elwA12 GLN 10 HA -0.04 0.21 0.78 -0.75 4.36 4.55 2elwA12 GLN 10 HB2 0.07 0.24 0.01 -0.04 2.15 2.43 2elwA12 GLN 10 HB3 0.08 -0.07 -0.06 -0.04 2.02 1.92 2elwA12 GLN 10 HG2 0.03 -0.15 -0.39 -0.04 2.40 1.85 2elwA12 GLN 10 HG3 0.00 0.05 -0.10 -0.04 2.39 2.30 2elwA12 GLN 10 HE21 0.04 0.51 0.07 -0.04 6.97 7.55 2elwA12 GLN 10 HE22 0.03 -0.06 0.08 -0.04 7.69 7.70 2elwA12 HIS 11 H -0.38 0.21 -0.47 -0.55 8.41 7.22 2elwA12 HIS 11 HA 0.09 0.10 0.89 -0.75 4.63 4.96 2elwA12 HIS 11 HB2 0.03 0.20 -0.07 -0.04 3.26 3.38 2elwA12 HIS 11 HB3 0.03 -0.08 -0.02 -0.04 3.20 3.09 2elwA12 HIS 11 HD2 0.01 0.03 -0.19 -0.04 6.97 6.77 2elwA12 HIS 11 HE1 0.01 0.04 0.01 -0.04 7.75 7.77 2elwA12 CYS 12 H 0.19 0.17 0.00 -0.55 8.50 8.32 2elwA12 CYS 12 HA 0.13 0.06 0.35 -0.75 4.58 4.37 2elwA12 CYS 12 HB2 0.21 0.11 0.08 -0.04 2.97 3.33 2elwA12 CYS 12 HB3 0.27 -0.23 0.10 -0.04 2.97 3.07 2elwA12 ARG 13 H 0.04 0.17 0.20 -0.55 8.46 8.31 2elwA12 ARG 13 HA 0.02 0.20 0.54 -0.75 4.34 4.35 2elwA12 ARG 13 HB2 -0.21 -0.04 0.12 -0.04 1.90 1.72 2elwA12 ARG 13 HB3 -0.23 0.04 0.14 -0.04 1.80 1.72 2elwA12 ARG 13 HG2 -0.02 0.02 0.05 -0.04 1.67 1.69 2elwA12 ARG 13 HG3 -0.04 0.11 0.02 -0.04 1.67 1.72 2elwA12 ARG 13 HD2 -0.12 -0.01 0.03 -0.04 3.22 3.09 2elwA12 ARG 13 HD3 -0.05 0.01 0.02 -0.04 3.22 3.16 2elwA12 PHE 14 H 0.16 -0.15 -0.43 -0.55 8.34 7.37 2elwA12 PHE 14 HA -0.11 0.28 0.80 -0.75 4.62 4.84 2elwA12 PHE 14 HB2 -0.53 -0.15 0.11 -0.04 3.15 2.53 2elwA12 PHE 14 HB3 -0.95 0.09 -0.04 -0.04 3.06 2.12 2elwA12 PHE 14 HD2 -0.17 -0.05 0.01 -0.04 7.28 7.04 2elwA12 PHE 14 HE2 -0.06 0.01 -0.01 -0.04 7.38 7.28 2elwA12 PHE 14 HZ -0.05 0.02 -0.01 -0.04 7.32 7.24 2elwA12 CYS 15 H 0.42 -0.04 0.00 -0.55 8.50 8.33 2elwA12 CYS 15 HA 0.21 0.25 0.63 -0.75 4.58 4.92 2elwA12 CYS 15 HB2 0.20 0.07 0.06 -0.04 2.97 3.26 2elwA12 CYS 15 HB3 0.42 0.04 0.01 -0.04 2.97 3.40 2elwA12 LYS 16 H 0.15 -0.03 -0.44 -0.55 8.42 7.55 2elwA12 LYS 16 HA 0.11 0.26 0.26 -0.75 4.32 4.19 2elwA12 LYS 16 HB2 0.06 0.14 -0.37 -0.04 1.87 1.65 2elwA12 LYS 16 HB3 0.03 -0.04 0.18 -0.04 1.79 1.92 2elwA12 LYS 16 HG2 0.02 -0.03 -0.07 -0.04 1.46 1.34 2elwA12 LYS 16 HG3 0.04 0.02 -0.06 -0.04 1.46 1.42 2elwA12 LYS 16 HD2 0.01 0.04 -0.16 -0.04 1.69 1.54 2elwA12 LYS 16 HD3 0.06 -0.09 -0.62 -0.04 1.68 0.99 2elwA12 LYS 16 HE2 0.05 0.09 -0.11 -0.04 2.99 2.97 2elwA12 LYS 16 HE3 0.04 0.00 -0.20 -0.04 2.99 2.79 2elwA12 LYS 17 H 0.14 -0.11 -0.15 -0.55 8.42 7.76 2elwA12 LYS 17 HA 0.02 0.27 0.73 -0.75 4.32 4.58 2elwA12 LYS 17 HB2 0.07 -0.14 -0.01 -0.04 1.87 1.74 2elwA12 LYS 17 HB3 -0.11 0.01 0.06 -0.04 1.79 1.71 2elwA12 LYS 17 HG2 -0.02 0.05 0.00 -0.04 1.46 1.45 2elwA12 LYS 17 HG3 0.07 0.14 -0.22 -0.04 1.46 1.40 2elwA12 LYS 17 HD2 0.04 -0.09 -0.04 -0.04 1.69 1.56 2elwA12 LYS 17 HD3 -0.07 0.01 -0.01 -0.04 1.68 1.57 2elwA12 LYS 17 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2elwA12 LYS 17 HE3 0.08 0.05 -0.03 -0.04 2.99 3.06 2elwA12 LYS 18 H -0.11 0.21 0.14 -0.55 8.42 8.11 2elwA12 LYS 18 HA 0.09 0.15 0.91 -0.75 4.32 4.71 2elwA12 LYS 18 HB2 -0.06 -0.00 0.07 -0.04 1.87 1.83 2elwA12 LYS 18 HB3 -0.01 0.00 -0.08 -0.04 1.79 1.67 2elwA12 LYS 18 HG2 0.02 0.03 -0.13 -0.04 1.46 1.34 2elwA12 LYS 18 HG3 -0.00 0.02 -0.36 -0.04 1.46 1.08 2elwA12 LYS 18 HD2 -0.03 0.01 -0.05 -0.04 1.69 1.58 2elwA12 LYS 18 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.53 2elwA12 LYS 18 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.86 2elwA12 LYS 18 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.82 2elwA12 TYR 19 H 0.14 0.33 0.06 -0.55 8.29 8.27 2elwA12 TYR 19 HA -0.01 0.14 0.90 -0.75 4.56 4.84 2elwA12 TYR 19 HB2 -0.02 0.28 0.06 -0.04 3.06 3.35 2elwA12 TYR 19 HB3 -0.01 -0.00 -0.08 -0.04 2.98 2.84 2elwA12 TYR 19 HD2 -0.06 -0.09 -0.10 -0.04 7.15 6.85 2elwA12 TYR 19 HE2 -0.33 -0.02 -0.04 -0.04 6.85 6.41 2elwA12 SER 20 H 0.13 0.14 0.13 -0.55 8.46 8.31 2elwA12 SER 20 HA 0.05 0.12 0.54 -0.75 4.49 4.45 2elwA12 SER 20 HB2 0.06 -0.08 0.19 -0.04 3.95 4.08 2elwA12 SER 20 HB3 0.04 0.04 0.04 -0.04 3.93 4.00 2elwA12 ASP 21 H 0.10 0.08 0.09 -0.55 8.40 8.12 2elwA12 ASP 21 HA 0.03 0.21 0.80 -0.75 4.63 4.92 2elwA12 ASP 21 HB2 0.03 -0.08 0.06 -0.04 2.71 2.68 2elwA12 ASP 21 HB3 0.02 0.02 0.08 -0.04 2.70 2.78 2elwA12 VAL 22 H 0.01 0.23 0.17 -0.55 8.24 8.10 2elwA12 VAL 22 HA -0.01 0.14 0.41 -0.75 4.13 3.91 2elwA12 VAL 22 HB -0.00 0.08 0.12 -0.04 2.12 2.28 2elwA12 VAL 22 HG13 -0.00 0.02 0.06 -0.04 0.97 1.00 2elwA12 VAL 22 HG23 -0.02 0.03 -0.02 -0.04 0.95 0.90 2elwA12 LYS 23 H -0.01 0.14 -0.02 -0.55 8.42 7.97 2elwA12 LYS 23 HA -0.02 0.09 0.34 -0.75 4.32 3.97 2elwA12 LYS 23 HB2 -0.01 0.08 -0.01 -0.04 1.87 1.89 2elwA12 LYS 23 HB3 -0.01 0.06 0.10 -0.04 1.79 1.90 2elwA12 LYS 23 HG2 -0.00 -0.24 -0.01 -0.04 1.46 1.17 2elwA12 LYS 23 HG3 -0.00 0.08 -0.10 -0.04 1.46 1.39 2elwA12 LYS 23 HD2 0.00 0.05 -0.00 -0.04 1.69 1.70 2elwA12 LYS 23 HD3 -0.00 0.07 0.01 -0.04 1.68 1.71 2elwA12 LYS 23 HE2 0.00 -0.08 0.07 -0.04 2.99 2.94 2elwA12 LYS 23 HE3 0.01 -0.02 0.04 -0.04 2.99 2.98 2elwA12 ASN 24 H -0.03 0.03 -0.70 -0.55 8.53 7.28 2elwA12 ASN 24 HA -0.07 0.09 0.38 -0.75 4.76 4.41 2elwA12 ASN 24 HB2 -0.03 0.23 0.09 -0.04 2.88 3.12 2elwA12 ASN 24 HB3 -0.05 0.02 0.04 -0.04 2.79 2.76 2elwA12 ASN 24 HD21 0.12 0.02 0.05 -0.04 7.03 7.18 2elwA12 ASN 24 HD22 0.05 0.04 0.03 -0.04 7.74 7.82 2elwA12 LEU 25 H -0.17 0.40 -0.20 -0.55 8.37 7.85 2elwA12 LEU 25 HA -0.59 0.03 0.48 -0.75 4.35 3.51 2elwA12 LEU 25 HB2 -0.18 0.05 0.04 -0.04 1.64 1.50 2elwA12 LEU 25 HB3 -0.09 0.16 0.22 -0.04 1.64 1.89 2elwA12 LEU 25 HG 0.02 0.03 -0.38 -0.04 1.64 1.27 2elwA12 LEU 25 HD13 0.06 -0.03 -0.08 -0.04 0.93 0.83 2elwA12 LEU 25 HD23 -0.00 -0.00 -0.27 -0.04 0.89 0.58 2elwA12 ILE 26 H -0.05 0.43 0.01 -0.55 8.25 8.09 2elwA12 ILE 26 HA 0.01 0.02 0.31 -0.75 4.18 3.77 2elwA12 ILE 26 HB -0.02 0.06 0.09 -0.04 1.89 1.98 2elwA12 ILE 26 HG12 -0.00 0.02 -0.01 -0.04 1.49 1.46 2elwA12 ILE 26 HG13 0.00 -0.01 0.03 -0.04 1.21 1.19 2elwA12 ILE 26 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.78 2elwA12 ILE 26 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.65 2elwA12 LYS 27 H -0.04 0.33 -0.42 -0.55 8.42 7.73 2elwA12 LYS 27 HA -0.03 0.07 0.41 -0.75 4.32 4.01 2elwA12 LYS 27 HB2 -0.03 0.04 0.08 -0.04 1.87 1.92 2elwA12 LYS 27 HB3 -0.04 0.06 0.06 -0.04 1.79 1.83 2elwA12 LYS 27 HG2 -0.03 -0.01 -0.07 -0.04 1.46 1.31 2elwA12 LYS 27 HG3 -0.02 -0.00 -0.00 -0.04 1.46 1.39 2elwA12 LYS 27 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.60 2elwA12 LYS 27 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.58 2elwA12 LYS 27 HE2 -0.01 0.04 -0.09 -0.04 2.99 2.89 2elwA12 LYS 27 HE3 -0.01 0.00 -0.13 -0.04 2.99 2.81 2elwA12 HIS 28 H -0.04 0.40 -0.09 -0.55 8.41 8.14 2elwA12 HIS 28 HA -0.08 0.00 0.40 -0.75 4.63 4.20 2elwA12 HIS 28 HB2 -0.23 0.01 0.17 -0.04 3.26 3.18 2elwA12 HIS 28 HB3 -0.29 0.15 0.33 -0.04 3.20 3.34 2elwA12 HIS 28 HD2 0.10 -0.01 -0.08 -0.04 6.97 6.93 2elwA12 HIS 28 HE1 -0.01 0.05 -0.03 -0.04 7.75 7.72 2elwA12 ILE 29 H 0.05 0.59 -0.22 -0.55 8.25 8.13 2elwA12 ILE 29 HA -0.15 -0.13 0.40 -0.75 4.18 3.56 2elwA12 ILE 29 HB 0.04 0.23 0.05 -0.04 1.89 2.18 2elwA12 ILE 29 HG12 0.44 -0.13 0.03 -0.04 1.49 1.80 2elwA12 ILE 29 HG13 0.30 0.03 0.01 -0.04 1.21 1.51 2elwA12 ILE 29 HG23 -0.06 0.02 0.02 -0.04 0.93 0.88 2elwA12 ILE 29 HD13 0.16 -0.02 -0.08 -0.04 0.88 0.90 2elwA12 ARG 30 H -0.08 0.39 -0.46 -0.55 8.46 7.76 2elwA12 ARG 30 HA -0.08 0.12 0.42 -0.75 4.34 4.05 2elwA12 ARG 30 HB2 -0.05 0.10 0.10 -0.04 1.90 2.01 2elwA12 ARG 30 HB3 -0.05 -0.06 0.10 -0.04 1.80 1.76 2elwA12 ARG 30 HG2 -0.03 0.06 0.05 -0.04 1.67 1.71 2elwA12 ARG 30 HG3 -0.03 -0.10 0.02 -0.04 1.67 1.52 2elwA12 ARG 30 HD2 -0.02 -0.06 -0.02 -0.04 3.22 3.09 2elwA12 ARG 30 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.13 2elwA12 ASP 31 H -0.20 0.38 -0.40 -0.55 8.40 7.64 2elwA12 ASP 31 HA -0.09 0.15 0.80 -0.75 4.63 4.74 2elwA12 ASP 31 HB2 -0.14 0.02 0.21 -0.04 2.71 2.76 2elwA12 ASP 31 HB3 -0.09 -0.05 -0.02 -0.04 2.70 2.51 2elwA12 MET 32 H -0.46 0.61 0.21 -0.55 8.47 8.28 2elwA12 MET 32 HA -0.21 0.14 0.65 -0.75 4.52 4.35 2elwA12 MET 32 HB2 -1.03 -0.05 0.08 -0.04 2.15 1.12 2elwA12 MET 32 HB3 -0.42 -0.01 -0.00 -0.04 2.03 1.56 2elwA12 MET 32 HG2 -0.22 -0.01 0.03 -0.04 2.63 2.39 2elwA12 MET 32 HG3 -0.01 -0.04 0.01 -0.04 2.56 2.48 2elwA12 MET 32 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 2elwA12 HIS 33 H -0.52 0.10 0.01 -0.55 8.41 7.45 2elwA12 HIS 33 HA -0.22 0.10 0.68 -0.75 4.63 4.43 2elwA12 HIS 33 HB2 -0.40 0.11 0.34 -0.04 3.26 3.27 2elwA12 HIS 33 HB3 -0.69 -0.03 0.18 -0.04 3.20 2.62 2elwA12 HIS 33 HD2 -0.00 -0.05 0.04 -0.04 6.97 6.92 2elwA12 HIS 33 HE1 0.13 0.07 -0.16 -0.04 7.75 7.75 2elwA12 ASP 34 H -0.11 0.31 -0.71 -0.55 8.40 7.34 2elwA12 ASP 34 HA -0.08 0.20 0.83 -0.75 4.63 4.83 2elwA12 ASP 34 HB2 -0.08 0.27 -0.12 -0.04 2.71 2.74 2elwA12 ASP 34 HB3 -0.08 0.05 -0.10 -0.04 2.70 2.53 2elwA12 PRO 35 HA -0.03 -0.03 0.42 -0.51 4.44 4.28 2elwA12 PRO 35 HB2 -0.02 -0.01 -0.09 -0.04 2.28 2.11 2elwA12 PRO 35 HB3 -0.04 0.00 0.02 -0.04 2.02 1.96 2elwA12 PRO 35 HG2 -0.04 0.02 0.08 -0.04 2.03 2.05 2elwA12 PRO 35 HG3 -0.07 0.01 0.02 -0.04 2.03 1.95 2elwA12 PRO 35 HD2 -0.08 0.16 0.23 -0.04 3.68 3.96 2elwA12 PRO 35 HD3 -0.11 0.13 -0.41 -0.04 3.65 3.22 2elwA12 GLN 36 H -0.02 -0.00 0.20 -0.55 8.47 8.11 2elwA12 GLN 36 HA -0.02 0.26 0.92 -0.75 4.36 4.77 2elwA12 GLN 36 HB2 -0.01 -0.00 0.02 -0.04 2.15 2.12 2elwA12 GLN 36 HB3 -0.02 0.12 -0.03 -0.04 2.02 2.05 2elwA12 GLN 36 HG2 -0.01 0.06 0.04 -0.04 2.40 2.44 2elwA12 GLN 36 HG3 -0.01 -0.17 0.19 -0.04 2.39 2.36 2elwA12 GLN 36 HE21 -0.01 -0.01 0.04 -0.04 6.97 6.95 2elwA12 GLN 36 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 2elwA12 ASP 37 H -0.01 0.01 0.09 -0.55 8.40 7.94 2elwA12 ASP 37 HA -0.00 0.11 0.21 -0.75 4.63 4.20 2elwA12 ASP 37 HB2 -0.00 0.04 0.07 -0.04 2.71 2.78 2elwA12 ASP 37 HB3 -0.00 -0.00 0.11 -0.04 2.70 2.76