============================================================================= 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 2 0.900 13.493 2.450 5.907 -99.200 -91.000 TYR 3 0.840 10.706 9.114 9.174 -99.200 -91.000 TYR 14 0.840 20.223 -5.905 5.146 -99.200 -91.000 PHE 20 1.000 31.825 8.877 -6.538 -99.200 -91.000 TYR 28 0.840 16.165 -1.909 6.535 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlhC1 ASP 1 HA -0.03 -0.04 0.26 -0.75 4.63 4.07 2nlhC1 ASP 1 HB2 0.05 -0.16 0.17 -0.04 2.71 2.73 2nlhC1 ASP 1 HB3 0.02 0.09 0.09 -0.04 2.70 2.87 2nlhC1 HIS 2 H 0.08 0.03 0.19 -0.55 8.41 8.16 2nlhC1 HIS 2 HA -0.21 0.10 0.30 -0.75 4.63 4.06 2nlhC1 HIS 2 HB2 -0.18 -0.09 0.17 -0.04 3.26 3.13 2nlhC1 HIS 2 HB3 0.07 -0.03 0.19 -0.04 3.20 3.39 2nlhC1 HIS 2 HD2 0.14 -0.02 -0.08 -0.04 6.97 6.96 2nlhC1 HIS 2 HE1 0.11 0.06 -0.01 -0.04 7.75 7.86 2nlhC1 TYR 3 H 0.20 0.06 -0.07 -0.55 8.29 7.92 2nlhC1 TYR 3 HA -0.18 0.10 0.35 -0.75 4.56 4.08 2nlhC1 TYR 3 HB2 0.05 -0.01 0.10 -0.04 3.06 3.16 2nlhC1 TYR 3 HB3 -0.00 -0.01 0.07 -0.04 2.98 2.99 2nlhC1 TYR 3 HD2 0.00 -0.00 -0.15 -0.04 7.15 6.96 2nlhC1 TYR 3 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.80 2nlhC1 ASN 4 H 0.11 0.07 -0.24 -0.55 8.53 7.93 2nlhC1 ASN 4 HA 0.05 0.04 0.35 -0.75 4.76 4.45 2nlhC1 ASN 4 HB2 0.02 0.18 0.08 -0.04 2.88 3.12 2nlhC1 ASN 4 HB3 0.01 0.05 -0.01 -0.04 2.79 2.80 2nlhC1 ASN 4 HD21 0.04 -0.02 0.01 -0.04 7.03 7.01 2nlhC1 ASN 4 HD22 0.03 0.09 0.03 -0.04 7.74 7.85 2nlhC1 CYS 5 H -0.09 0.54 -0.23 -0.55 8.50 8.18 2nlhC1 CYS 5 HA -0.08 0.08 0.27 -0.75 4.58 4.10 2nlhC1 CYS 5 HB2 -0.12 0.14 -0.10 -0.04 2.97 2.85 2nlhC1 CYS 5 HB3 -0.19 0.01 0.02 -0.04 2.97 2.77 2nlhC1 VAL 6 H -0.27 0.46 -0.09 -0.55 8.24 7.79 2nlhC1 VAL 6 HA -0.14 0.28 0.41 -0.75 4.13 3.92 2nlhC1 VAL 6 HB -0.37 0.01 0.14 -0.04 2.12 1.86 2nlhC1 VAL 6 HG13 -0.14 0.01 -0.04 -0.04 0.97 0.75 2nlhC1 VAL 6 HG23 -0.27 0.02 0.03 -0.04 0.95 0.70 2nlhC1 SER 7 H -0.31 0.60 -0.03 -0.55 8.46 8.17 2nlhC1 SER 7 HA -0.20 0.00 0.44 -0.75 4.49 3.98 2nlhC1 SER 7 HB2 -0.15 0.00 0.08 -0.04 3.95 3.83 2nlhC1 SER 7 HB3 -0.50 0.00 0.12 -0.04 3.93 3.51 2nlhC1 SER 8 H -0.10 0.42 -0.39 -0.55 8.46 7.85 2nlhC1 SER 8 HA -0.04 0.06 0.65 -0.75 4.49 4.40 2nlhC1 SER 8 HB2 -0.03 -0.09 0.15 -0.04 3.95 3.94 2nlhC1 SER 8 HB3 -0.04 0.03 0.12 -0.04 3.93 4.00 2nlhC1 GLY 9 H -0.08 0.55 -0.37 -0.55 8.43 7.98 2nlhC1 GLY 9 HA2 -0.05 -0.00 0.33 -0.51 4.01 3.78 2nlhC1 GLY 9 HA3 -0.04 0.06 0.76 -0.51 4.01 4.28 2nlhC1 GLY 10 H -0.07 0.48 0.01 -0.55 8.43 8.30 2nlhC1 GLY 10 HA2 -0.03 0.21 0.65 -0.51 4.01 4.32 2nlhC1 GLY 10 HA3 -0.06 -0.07 0.08 -0.51 4.01 3.46 2nlhC1 GLN 11 H -0.04 0.63 0.26 -0.55 8.47 8.78 2nlhC1 GLN 11 HA -0.03 0.14 0.80 -0.75 4.36 4.51 2nlhC1 GLN 11 HB2 -0.01 -0.02 0.03 -0.04 2.15 2.11 2nlhC1 GLN 11 HB3 0.01 0.00 -0.08 -0.04 2.02 1.91 2nlhC1 GLN 11 HG2 0.00 0.01 -0.06 -0.04 2.40 2.32 2nlhC1 GLN 11 HG3 -0.00 0.09 -0.15 -0.04 2.39 2.29 2nlhC1 GLN 11 HE21 0.03 -0.04 -0.05 -0.04 6.97 6.86 2nlhC1 GLN 11 HE22 0.02 0.07 -0.07 -0.04 7.69 7.67 2nlhC1 CYS 12 H -0.01 0.15 0.07 -0.55 8.50 8.16 2nlhC1 CYS 12 HA -0.14 0.29 0.74 -0.75 4.58 4.71 2nlhC1 CYS 12 HB2 -0.00 0.00 0.09 -0.04 2.97 3.02 2nlhC1 CYS 12 HB3 -0.50 -0.05 -0.12 -0.04 2.97 2.27 2nlhC1 LEU 13 H -0.12 0.71 0.25 -0.55 8.37 8.67 2nlhC1 LEU 13 HA 0.05 0.10 0.82 -0.75 4.35 4.57 2nlhC1 LEU 13 HB2 -0.01 0.07 -0.00 -0.04 1.64 1.65 2nlhC1 LEU 13 HB3 0.03 -0.02 -0.07 -0.04 1.64 1.54 2nlhC1 LEU 13 HG 0.00 -0.05 -0.64 -0.04 1.64 0.91 2nlhC1 LEU 13 HD13 0.01 0.01 -0.10 -0.04 0.93 0.81 2nlhC1 LEU 13 HD23 0.05 0.04 -0.07 -0.04 0.89 0.87 2nlhC1 TYR 14 H 0.24 0.19 0.06 -0.55 8.29 8.23 2nlhC1 TYR 14 HA 0.05 0.16 0.78 -0.75 4.56 4.79 2nlhC1 TYR 14 HB2 0.04 -0.02 0.14 -0.04 3.06 3.19 2nlhC1 TYR 14 HB3 0.04 0.04 0.25 -0.04 2.98 3.27 2nlhC1 TYR 14 HD2 0.07 0.09 0.00 -0.04 7.15 7.27 2nlhC1 TYR 14 HE2 0.05 0.01 -0.12 -0.04 6.85 6.75 2nlhC1 SER 15 H 0.05 0.25 -0.70 -0.55 8.46 7.52 2nlhC1 SER 15 HA 0.06 0.11 0.55 -0.75 4.49 4.46 2nlhC1 SER 15 HB2 0.05 -0.10 -0.12 -0.04 3.95 3.74 2nlhC1 SER 15 HB3 0.03 0.21 0.02 -0.04 3.93 4.15 2nlhC1 ALA 16 H 0.02 0.08 0.07 -0.55 8.40 8.02 2nlhC1 ALA 16 HA 0.00 0.03 0.56 -0.75 4.34 4.17 2nlhC1 ALA 16 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 2nlhC1 CYS 17 H -0.01 0.04 0.05 -0.55 8.50 8.03 2nlhC1 CYS 17 HA -0.01 0.10 0.35 -0.75 4.58 4.26 2nlhC1 CYS 17 HB2 -0.01 -0.03 -0.02 -0.04 2.97 2.86 2nlhC1 CYS 17 HB3 -0.01 0.07 -0.27 -0.04 2.97 2.72 2nlhC1 PRO 18 HA -0.03 0.03 0.46 -0.51 4.44 4.38 2nlhC1 PRO 18 HB2 0.01 0.12 -0.06 -0.04 2.28 2.32 2nlhC1 PRO 18 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.05 2nlhC1 PRO 18 HG2 0.02 0.04 0.00 -0.04 2.03 2.05 2nlhC1 PRO 18 HG3 0.01 0.04 0.02 -0.04 2.03 2.06 2nlhC1 PRO 18 HD2 0.00 0.06 0.07 -0.04 3.68 3.77 2nlhC1 PRO 18 HD3 0.00 0.16 0.13 -0.04 3.65 3.90 2nlhC1 ILE 19 H -0.12 0.06 0.12 -0.55 8.25 7.76 2nlhC1 ILE 19 HA -0.22 0.05 0.47 -0.75 4.18 3.73 2nlhC1 ILE 19 HB -0.37 0.00 0.13 -0.04 1.89 1.61 2nlhC1 ILE 19 HG12 -0.24 0.01 0.07 -0.04 1.49 1.29 2nlhC1 ILE 19 HG13 -0.17 0.00 0.08 -0.04 1.21 1.08 2nlhC1 ILE 19 HG23 -1.37 -0.01 -0.10 -0.04 0.93 -0.59 2nlhC1 ILE 19 HD13 -0.17 0.00 0.03 -0.04 0.88 0.69 2nlhC1 PHE 20 H -0.21 0.11 0.14 -0.55 8.34 7.82 2nlhC1 PHE 20 HA -0.00 -0.03 0.33 -0.75 4.62 4.16 2nlhC1 PHE 20 HB2 -0.00 0.20 0.22 -0.04 3.15 3.53 2nlhC1 PHE 20 HB3 -0.00 -0.02 0.12 -0.04 3.06 3.11 2nlhC1 PHE 20 HD2 -0.00 0.05 -0.05 -0.04 7.28 7.25 2nlhC1 PHE 20 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 2nlhC1 PHE 20 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.23 2nlhC1 THR 21 H 0.02 0.49 -0.33 -0.55 8.28 7.91 2nlhC1 THR 21 HA 0.05 0.17 0.82 -0.75 4.39 4.67 2nlhC1 THR 21 HB 0.02 -0.20 -0.14 -0.04 4.32 3.96 2nlhC1 THR 21 HG23 0.06 0.08 -0.25 -0.04 1.22 1.07 2nlhC1 LYS 22 H 0.01 0.01 0.18 -0.55 8.42 8.07 2nlhC1 LYS 22 HA -0.00 0.19 0.70 -0.75 4.32 4.45 2nlhC1 LYS 22 HB2 -0.00 0.03 0.12 -0.04 1.87 1.97 2nlhC1 LYS 22 HB3 0.00 0.06 -0.02 -0.04 1.79 1.79 2nlhC1 LYS 22 HG2 0.01 0.02 -0.04 -0.04 1.46 1.40 2nlhC1 LYS 22 HG3 0.01 -0.13 0.02 -0.04 1.46 1.32 2nlhC1 LYS 22 HD2 -0.01 0.27 -0.55 -0.04 1.69 1.36 2nlhC1 LYS 22 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.60 2nlhC1 LYS 22 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2nlhC1 LYS 22 HE3 -0.00 -0.18 -0.05 -0.04 2.99 2.72 2nlhC1 ILE 23 H -0.01 0.11 0.17 -0.55 8.25 7.97 2nlhC1 ILE 23 HA -0.02 0.26 0.55 -0.75 4.18 4.21 2nlhC1 ILE 23 HB -0.01 -0.02 0.17 -0.04 1.89 1.98 2nlhC1 ILE 23 HG12 -0.02 0.02 0.05 -0.04 1.49 1.51 2nlhC1 ILE 23 HG13 -0.01 -0.08 0.15 -0.04 1.21 1.23 2nlhC1 ILE 23 HG23 -0.02 -0.04 0.15 -0.04 0.93 0.98 2nlhC1 ILE 23 HD13 -0.01 0.01 0.06 -0.04 0.88 0.90 2nlhC1 ALA 24 H -0.03 0.81 0.29 -0.55 8.40 8.93 2nlhC1 ALA 24 HA -0.02 0.09 0.57 -0.75 4.34 4.23 2nlhC1 ALA 24 HB3 -0.02 -0.00 -0.01 -0.04 1.41 1.34 2nlhC1 GLY 25 H -0.02 0.09 0.06 -0.55 8.43 8.02 2nlhC1 GLY 25 HA2 -0.02 0.01 0.34 -0.51 4.01 3.83 2nlhC1 GLY 25 HA3 -0.03 0.24 0.88 -0.51 4.01 4.58 2nlhC1 THR 26 H -0.05 0.33 0.22 -0.55 8.28 8.24 2nlhC1 THR 26 HA -0.08 0.09 0.98 -0.75 4.39 4.62 2nlhC1 THR 26 HB -0.05 0.11 0.08 -0.04 4.32 4.42 2nlhC1 THR 26 HG23 -0.03 0.00 -0.15 -0.04 1.22 1.00 2nlhC1 CYS 27 H -0.18 0.67 -0.01 -0.55 8.50 8.44 2nlhC1 CYS 27 HA -0.18 0.06 0.61 -0.75 4.58 4.33 2nlhC1 CYS 27 HB2 -0.81 0.04 -0.23 -0.04 2.97 1.93 2nlhC1 CYS 27 HB3 -0.90 -0.12 0.01 -0.04 2.97 1.92 2nlhC1 TYR 28 H -0.09 0.06 0.13 -0.55 8.29 7.83 2nlhC1 TYR 28 HA 0.02 0.05 0.37 -0.75 4.56 4.24 2nlhC1 TYR 28 HB2 -0.03 0.09 0.01 -0.04 3.06 3.09 2nlhC1 TYR 28 HB3 0.07 0.09 0.09 -0.04 2.98 3.18 2nlhC1 TYR 28 HD2 -0.21 0.01 -0.06 -0.04 7.15 6.85 2nlhC1 TYR 28 HE2 -0.25 0.06 -0.06 -0.04 6.85 6.55 2nlhC1 ARG 29 H 0.09 0.05 0.02 -0.55 8.46 8.06 2nlhC1 ARG 29 HA 0.05 0.04 0.28 -0.75 4.34 3.95 2nlhC1 ARG 29 HB2 0.08 0.16 0.15 -0.04 1.90 2.25 2nlhC1 ARG 29 HB3 0.05 0.04 0.15 -0.04 1.80 2.00 2nlhC1 ARG 29 HG2 0.09 -0.02 -0.33 -0.04 1.67 1.37 2nlhC1 ARG 29 HG3 0.05 0.06 -0.04 -0.04 1.67 1.70 2nlhC1 ARG 29 HD2 0.05 0.05 0.05 -0.04 3.22 3.33 2nlhC1 ARG 29 HD3 0.09 -0.17 0.03 -0.04 3.22 3.12 2nlhC1 GLY 30 H 0.01 -0.07 -0.54 -0.55 8.43 7.29 2nlhC1 GLY 30 HA2 -0.01 -0.05 0.19 -0.51 4.01 3.63 2nlhC1 GLY 30 HA3 0.01 0.07 0.28 -0.51 4.01 3.87 2nlhC1 LYS 31 H 0.07 0.36 -0.55 -0.55 8.42 7.74 2nlhC1 LYS 31 HA 0.08 0.08 0.41 -0.75 4.32 4.13 2nlhC1 LYS 31 HB2 0.24 0.10 0.09 -0.04 1.87 2.26 2nlhC1 LYS 31 HB3 0.30 -0.08 0.03 -0.04 1.79 2.01 2nlhC1 LYS 31 HG2 0.11 0.13 0.05 -0.04 1.46 1.71 2nlhC1 LYS 31 HG3 0.13 -0.09 0.03 -0.04 1.46 1.50 2nlhC1 LYS 31 HD2 0.08 -0.06 0.02 -0.04 1.69 1.69 2nlhC1 LYS 31 HD3 0.08 0.02 -0.02 -0.04 1.68 1.73 2nlhC1 LYS 31 HE2 0.05 0.17 0.00 -0.04 2.99 3.17 2nlhC1 LYS 31 HE3 0.05 -0.05 0.03 -0.04 2.99 2.99 2nlhC1 ALA 32 H -0.10 0.44 -0.01 -0.55 8.40 8.18 2nlhC1 ALA 32 HA -0.25 0.22 0.80 -0.75 4.34 4.36 2nlhC1 ALA 32 HB3 -0.73 -0.05 -0.25 -0.04 1.41 0.33 2nlhC1 LYS 33 H -0.11 0.76 0.33 -0.55 8.42 8.84 2nlhC1 LYS 33 HA -0.07 0.15 0.82 -0.75 4.32 4.47 2nlhC1 LYS 33 HB2 -0.04 0.15 0.16 -0.04 1.87 2.11 2nlhC1 LYS 33 HB3 -0.04 -0.02 -0.10 -0.04 1.79 1.58 2nlhC1 LYS 33 HG2 -0.02 0.01 0.01 -0.04 1.46 1.42 2nlhC1 LYS 33 HG3 -0.02 0.02 -0.04 -0.04 1.46 1.38 2nlhC1 LYS 33 HD2 -0.01 0.11 0.07 -0.04 1.69 1.83 2nlhC1 LYS 33 HD3 -0.01 -0.08 0.03 -0.04 1.68 1.57 2nlhC1 LYS 33 HE2 -0.00 -0.07 0.02 -0.04 2.99 2.89 2nlhC1 LYS 33 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.94 2nlhC1 CYS 34 H -0.07 0.60 0.03 -0.55 8.50 8.51 2nlhC1 CYS 34 HA -0.10 0.23 0.76 -0.75 4.58 4.72 2nlhC1 CYS 34 HB2 -0.10 -0.04 -0.42 -0.04 2.97 2.37 2nlhC1 CYS 34 HB3 -0.06 -0.06 -0.58 -0.04 2.97 2.23 2nlhC1 CYS 35 H -0.05 0.72 0.18 -0.55 8.50 8.81 2nlhC1 CYS 35 HA -0.02 0.24 0.66 -0.75 4.58 4.71 2nlhC1 CYS 35 HB2 -0.01 0.04 0.04 -0.04 2.97 2.99 2nlhC1 CYS 35 HB3 -0.01 -0.02 -0.13 -0.04 2.97 2.77 2nlhC1 LYS 36 H -0.01 0.49 0.16 -0.55 8.42 8.51 2nlhC1 LYS 36 HA -0.01 0.28 0.78 -0.75 4.32 4.61 2nlhC1 LYS 36 HB2 -0.03 -0.01 -0.28 -0.04 1.87 1.52 2nlhC1 LYS 36 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.74 2nlhC1 LYS 36 HG2 -0.01 -0.05 -0.00 -0.04 1.46 1.36 2nlhC1 LYS 36 HG3 -0.02 0.12 -0.17 -0.04 1.46 1.35 2nlhC1 LYS 36 HD2 -0.03 0.04 -0.14 -0.04 1.69 1.52 2nlhC1 LYS 36 HD3 -0.02 -0.07 -0.03 -0.04 1.68 1.52 2nlhC1 LYS 36 HE2 -0.02 0.00 0.07 -0.04 2.99 3.00 2nlhC1 LYS 36 HE3 -0.02 0.00 0.06 -0.04 2.99 2.99