============================================================================= 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 14.002 27.982 32.868 -99.200 -91.000 TYR 3 0.840 7.578 30.161 37.058 -99.200 -91.000 TYR 14 0.840 23.171 30.820 26.970 -99.200 -91.000 PHE 20 1.000 6.878 29.379 10.647 -99.200 -91.000 TYR 28 0.840 19.029 29.769 30.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlcD1 ASP 1 HA -0.01 0.03 0.25 -0.75 4.63 4.15 2nlcD1 ASP 1 HB2 0.07 -0.18 0.17 -0.04 2.71 2.73 2nlcD1 ASP 1 HB3 0.03 0.09 0.09 -0.04 2.70 2.87 2nlcD1 HIS 2 H 0.11 0.01 0.18 -0.55 8.41 8.16 2nlcD1 HIS 2 HA -0.14 0.11 0.35 -0.75 4.63 4.19 2nlcD1 HIS 2 HB2 -0.06 -0.08 0.17 -0.04 3.26 3.25 2nlcD1 HIS 2 HB3 0.09 -0.02 0.17 -0.04 3.20 3.40 2nlcD1 HIS 2 HD2 -0.02 -0.01 0.02 -0.04 6.97 6.92 2nlcD1 HIS 2 HE1 0.06 0.05 -0.04 -0.04 7.75 7.77 2nlcD1 TYR 3 H 0.25 0.05 -0.10 -0.55 8.29 7.94 2nlcD1 TYR 3 HA -0.08 0.09 0.34 -0.75 4.56 4.16 2nlcD1 TYR 3 HB2 0.07 -0.01 0.09 -0.04 3.06 3.17 2nlcD1 TYR 3 HB3 0.02 -0.03 0.07 -0.04 2.98 2.99 2nlcD1 TYR 3 HD2 0.02 0.00 -0.21 -0.04 7.15 6.92 2nlcD1 TYR 3 HE2 0.00 0.02 -0.04 -0.04 6.85 6.80 2nlcD1 ASN 4 H 0.15 0.07 -0.26 -0.55 8.53 7.94 2nlcD1 ASN 4 HA 0.10 0.04 0.36 -0.75 4.76 4.50 2nlcD1 ASN 4 HB2 0.10 -0.09 0.08 -0.04 2.88 2.92 2nlcD1 ASN 4 HB3 0.03 0.23 0.10 -0.04 2.79 3.11 2nlcD1 ASN 4 HD21 0.03 0.01 -0.01 -0.04 7.03 7.02 2nlcD1 ASN 4 HD22 0.07 -0.05 0.01 -0.04 7.74 7.72 2nlcD1 CYS 5 H -0.07 0.65 -0.15 -0.55 8.50 8.39 2nlcD1 CYS 5 HA -0.07 0.06 0.26 -0.75 4.58 4.08 2nlcD1 CYS 5 HB2 -0.10 0.12 -0.07 -0.04 2.97 2.89 2nlcD1 CYS 5 HB3 -0.17 -0.01 0.02 -0.04 2.97 2.77 2nlcD1 VAL 6 H -0.27 0.57 -0.04 -0.55 8.24 7.94 2nlcD1 VAL 6 HA -0.15 0.26 0.43 -0.75 4.13 3.91 2nlcD1 VAL 6 HB -0.39 0.01 0.12 -0.04 2.12 1.82 2nlcD1 VAL 6 HG13 -0.14 0.01 -0.01 -0.04 0.97 0.79 2nlcD1 VAL 6 HG23 -0.36 0.02 0.04 -0.04 0.95 0.61 2nlcD1 SER 7 H -0.27 0.56 -0.14 -0.55 8.46 8.06 2nlcD1 SER 7 HA -0.20 -0.01 0.41 -0.75 4.49 3.94 2nlcD1 SER 7 HB2 -0.15 0.00 0.07 -0.04 3.95 3.83 2nlcD1 SER 7 HB3 -0.48 0.00 0.13 -0.04 3.93 3.54 2nlcD1 ALA 8 H -0.10 0.37 -0.53 -0.55 8.40 7.59 2nlcD1 ALA 8 HA -0.04 0.05 0.61 -0.75 4.34 4.20 2nlcD1 ALA 8 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.41 2nlcD1 GLY 9 H -0.08 0.48 -0.33 -0.55 8.43 7.96 2nlcD1 GLY 9 HA2 -0.05 0.01 0.32 -0.51 4.01 3.78 2nlcD1 GLY 9 HA3 -0.04 0.05 0.59 -0.51 4.01 4.10 2nlcD1 GLY 10 H -0.07 0.48 0.03 -0.55 8.43 8.32 2nlcD1 GLY 10 HA2 -0.04 0.24 0.70 -0.51 4.01 4.40 2nlcD1 GLY 10 HA3 -0.06 -0.08 0.11 -0.51 4.01 3.48 2nlcD1 GLN 11 H -0.04 0.56 0.27 -0.55 8.47 8.71 2nlcD1 GLN 11 HA -0.04 0.15 0.74 -0.75 4.36 4.45 2nlcD1 GLN 11 HB2 -0.02 -0.02 0.03 -0.04 2.15 2.10 2nlcD1 GLN 11 HB3 -0.00 0.01 -0.13 -0.04 2.02 1.85 2nlcD1 GLN 11 HG2 -0.00 0.02 -0.01 -0.04 2.40 2.36 2nlcD1 GLN 11 HG3 -0.01 0.08 -0.17 -0.04 2.39 2.25 2nlcD1 GLN 11 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.87 2nlcD1 GLN 11 HE22 0.00 0.04 -0.04 -0.04 7.69 7.65 2nlcD1 CYS 12 H -0.02 0.16 0.07 -0.55 8.50 8.16 2nlcD1 CYS 12 HA -0.18 0.31 0.65 -0.75 4.58 4.60 2nlcD1 CYS 12 HB2 -0.06 0.00 0.13 -0.04 2.97 3.00 2nlcD1 CYS 12 HB3 -0.70 -0.05 -0.10 -0.04 2.97 2.08 2nlcD1 LEU 13 H -0.13 0.84 0.32 -0.55 8.37 8.85 2nlcD1 LEU 13 HA 0.01 0.08 0.83 -0.75 4.35 4.51 2nlcD1 LEU 13 HB2 -0.02 0.09 -0.06 -0.04 1.64 1.61 2nlcD1 LEU 13 HB3 0.02 -0.08 -0.03 -0.04 1.64 1.51 2nlcD1 LEU 13 HG -0.01 -0.09 -0.69 -0.04 1.64 0.80 2nlcD1 LEU 13 HD13 -0.00 0.02 -0.10 -0.04 0.93 0.81 2nlcD1 LEU 13 HD23 0.04 0.03 -0.07 -0.04 0.89 0.84 2nlcD1 TYR 14 H 0.18 0.13 0.14 -0.55 8.29 8.19 2nlcD1 TYR 14 HA 0.05 0.18 0.95 -0.75 4.56 4.98 2nlcD1 TYR 14 HB2 0.05 -0.04 0.08 -0.04 3.06 3.11 2nlcD1 TYR 14 HB3 0.04 0.04 0.10 -0.04 2.98 3.12 2nlcD1 TYR 14 HD2 0.07 0.09 0.04 -0.04 7.15 7.31 2nlcD1 TYR 14 HE2 0.06 0.01 -0.16 -0.04 6.85 6.72 2nlcD1 SER 15 H 0.09 -0.01 -0.08 -0.55 8.46 7.92 2nlcD1 SER 15 HA 0.06 0.25 0.82 -0.75 4.49 4.87 2nlcD1 SER 15 HB2 0.03 -0.11 0.18 -0.04 3.95 4.02 2nlcD1 SER 15 HB3 0.06 0.01 0.02 -0.04 3.93 3.98 2nlcD1 ALA 16 H 0.02 0.06 0.08 -0.55 8.40 8.01 2nlcD1 ALA 16 HA 0.01 0.06 0.34 -0.75 4.34 3.99 2nlcD1 ALA 16 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 2nlcD1 CYS 17 H -0.01 0.03 0.08 -0.55 8.50 8.05 2nlcD1 CYS 17 HA -0.01 0.13 0.49 -0.75 4.58 4.44 2nlcD1 CYS 17 HB2 -0.01 0.04 -0.05 -0.04 2.97 2.91 2nlcD1 CYS 17 HB3 -0.01 0.06 -0.22 -0.04 2.97 2.77 2nlcD1 PRO 18 HA -0.03 0.06 0.54 -0.51 4.44 4.50 2nlcD1 PRO 18 HB2 -0.00 0.09 0.03 -0.04 2.28 2.35 2nlcD1 PRO 18 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 2nlcD1 PRO 18 HG2 0.01 0.09 -0.09 -0.04 2.03 1.99 2nlcD1 PRO 18 HG3 0.01 0.03 -0.00 -0.04 2.03 2.03 2nlcD1 PRO 18 HD2 -0.00 0.02 0.11 -0.04 3.68 3.76 2nlcD1 PRO 18 HD3 0.00 0.14 0.10 -0.04 3.65 3.85 2nlcD1 ILE 19 H -0.08 0.07 0.12 -0.55 8.25 7.80 2nlcD1 ILE 19 HA -0.22 0.04 0.34 -0.75 4.18 3.59 2nlcD1 ILE 19 HB -0.24 -0.01 0.13 -0.04 1.89 1.74 2nlcD1 ILE 19 HG12 -0.66 0.00 0.02 -0.04 1.49 0.81 2nlcD1 ILE 19 HG13 -1.60 0.03 -0.01 -0.04 1.21 -0.41 2nlcD1 ILE 19 HG23 -0.19 0.01 -0.04 -0.04 0.93 0.66 2nlcD1 ILE 19 HD13 -0.31 -0.00 0.06 -0.04 0.88 0.59 2nlcD1 PHE 20 H -0.26 0.10 0.18 -0.55 8.34 7.81 2nlcD1 PHE 20 HA -0.01 -0.02 0.31 -0.75 4.62 4.15 2nlcD1 PHE 20 HB2 -0.01 0.24 0.07 -0.04 3.15 3.41 2nlcD1 PHE 20 HB3 -0.01 0.00 0.18 -0.04 3.06 3.20 2nlcD1 PHE 20 HD2 -0.00 0.05 -0.05 -0.04 7.28 7.23 2nlcD1 PHE 20 HE2 -0.00 -0.00 -0.02 -0.04 7.38 7.31 2nlcD1 PHE 20 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 2nlcD1 THR 21 H 0.02 0.36 -0.20 -0.55 8.28 7.91 2nlcD1 THR 21 HA 0.04 0.15 0.62 -0.75 4.39 4.45 2nlcD1 THR 21 HB 0.01 -0.22 -0.16 -0.04 4.32 3.91 2nlcD1 THR 21 HG23 0.04 0.08 -0.30 -0.04 1.22 1.00 2nlcD1 LYS 22 H 0.01 0.06 0.17 -0.55 8.42 8.10 2nlcD1 LYS 22 HA -0.00 0.13 0.73 -0.75 4.32 4.43 2nlcD1 LYS 22 HB2 0.00 0.01 0.10 -0.04 1.87 1.94 2nlcD1 LYS 22 HB3 0.01 0.05 -0.17 -0.04 1.79 1.64 2nlcD1 LYS 22 HG2 0.01 -0.06 -0.06 -0.04 1.46 1.31 2nlcD1 LYS 22 HG3 0.00 0.10 -0.26 -0.04 1.46 1.27 2nlcD1 LYS 22 HD2 0.01 0.00 -0.05 -0.04 1.69 1.61 2nlcD1 LYS 22 HD3 0.00 0.05 -0.03 -0.04 1.68 1.66 2nlcD1 LYS 22 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 2nlcD1 LYS 22 HE3 0.01 -0.01 -0.09 -0.04 2.99 2.86 2nlcD1 ILE 23 H -0.01 0.10 0.15 -0.55 8.25 7.94 2nlcD1 ILE 23 HA -0.02 0.20 0.47 -0.75 4.18 4.07 2nlcD1 ILE 23 HB -0.01 -0.04 0.16 -0.04 1.89 1.96 2nlcD1 ILE 23 HG12 -0.01 0.06 -0.02 -0.04 1.49 1.48 2nlcD1 ILE 23 HG13 -0.01 -0.11 0.08 -0.04 1.21 1.13 2nlcD1 ILE 23 HG23 -0.02 -0.00 -0.05 -0.04 0.93 0.82 2nlcD1 ILE 23 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 2nlcD1 GLN 24 H -0.03 0.82 0.24 -0.55 8.47 8.97 2nlcD1 GLN 24 HA -0.01 0.03 0.60 -0.75 4.36 4.22 2nlcD1 GLN 24 HB2 -0.02 -0.01 0.15 -0.04 2.15 2.22 2nlcD1 GLN 24 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.04 2nlcD1 GLN 24 HG2 -0.01 0.15 -0.11 -0.04 2.40 2.39 2nlcD1 GLN 24 HG3 -0.01 0.08 -0.45 -0.04 2.39 1.97 2nlcD1 GLN 24 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.93 2nlcD1 GLN 24 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 2nlcD1 GLY 25 H -0.02 0.10 0.07 -0.55 8.43 8.03 2nlcD1 GLY 25 HA2 -0.02 0.02 0.34 -0.51 4.01 3.84 2nlcD1 GLY 25 HA3 -0.03 0.18 0.68 -0.51 4.01 4.33 2nlcD1 THR 26 H -0.04 0.25 0.21 -0.55 8.28 8.15 2nlcD1 THR 26 HA -0.08 0.15 0.95 -0.75 4.39 4.66 2nlcD1 THR 26 HB -0.04 0.10 0.06 -0.04 4.32 4.39 2nlcD1 THR 26 HG23 -0.02 0.00 -0.15 -0.04 1.22 1.01 2nlcD1 CYS 27 H -0.17 0.65 -0.02 -0.55 8.50 8.41 2nlcD1 CYS 27 HA -0.14 0.05 0.61 -0.75 4.58 4.35 2nlcD1 CYS 27 HB2 -0.85 0.04 -0.22 -0.04 2.97 1.90 2nlcD1 CYS 27 HB3 -0.71 -0.12 0.03 -0.04 2.97 2.13 2nlcD1 TYR 28 H 0.00 0.06 0.15 -0.55 8.29 7.95 2nlcD1 TYR 28 HA 0.02 0.06 0.33 -0.75 4.56 4.21 2nlcD1 TYR 28 HB2 -0.03 0.09 -0.08 -0.04 3.06 2.99 2nlcD1 TYR 28 HB3 0.07 0.09 0.07 -0.04 2.98 3.17 2nlcD1 TYR 28 HD2 -0.25 0.00 -0.06 -0.04 7.15 6.81 2nlcD1 TYR 28 HE2 -0.20 0.06 -0.06 -0.04 6.85 6.60 2nlcD1 ARG 29 H 0.10 0.04 0.04 -0.55 8.46 8.09 2nlcD1 ARG 29 HA 0.06 0.04 0.27 -0.75 4.34 3.95 2nlcD1 ARG 29 HB2 0.09 0.20 0.06 -0.04 1.90 2.20 2nlcD1 ARG 29 HB3 0.05 0.05 0.20 -0.04 1.80 2.06 2nlcD1 ARG 29 HG2 0.08 -0.08 -0.15 -0.04 1.67 1.49 2nlcD1 ARG 29 HG3 0.05 0.06 -0.01 -0.04 1.67 1.73 2nlcD1 ARG 29 HD2 0.04 0.06 0.05 -0.04 3.22 3.33 2nlcD1 ARG 29 HD3 0.06 -0.11 0.07 -0.04 3.22 3.20 2nlcD1 GLY 30 H 0.03 -0.06 -0.58 -0.55 8.43 7.27 2nlcD1 GLY 30 HA2 0.01 -0.05 0.19 -0.51 4.01 3.64 2nlcD1 GLY 30 HA3 0.03 0.10 0.34 -0.51 4.01 3.96 2nlcD1 LYS 31 H 0.10 0.33 -0.49 -0.55 8.42 7.80 2nlcD1 LYS 31 HA 0.11 0.08 0.42 -0.75 4.32 4.18 2nlcD1 LYS 31 HB2 0.29 0.06 0.10 -0.04 1.87 2.28 2nlcD1 LYS 31 HB3 0.32 -0.07 0.06 -0.04 1.79 2.06 2nlcD1 LYS 31 HG2 0.10 -0.04 0.00 -0.04 1.46 1.48 2nlcD1 LYS 31 HG3 0.11 0.16 -0.02 -0.04 1.46 1.66 2nlcD1 LYS 31 HD2 0.14 -0.01 0.03 -0.04 1.69 1.81 2nlcD1 LYS 31 HD3 0.10 -0.05 0.02 -0.04 1.68 1.70 2nlcD1 LYS 31 HE2 0.05 -0.04 0.02 -0.04 2.99 2.97 2nlcD1 LYS 31 HE3 0.06 0.06 0.04 -0.04 2.99 3.11 2nlcD1 ALA 32 H -0.05 0.45 0.02 -0.55 8.40 8.27 2nlcD1 ALA 32 HA -0.21 0.25 0.85 -0.75 4.34 4.48 2nlcD1 ALA 32 HB3 -0.66 -0.05 -0.23 -0.04 1.41 0.44 2nlcD1 LYS 33 H -0.13 0.79 0.30 -0.55 8.42 8.83 2nlcD1 LYS 33 HA -0.07 0.19 0.98 -0.75 4.32 4.66 2nlcD1 LYS 33 HB2 -0.05 0.00 0.01 -0.04 1.87 1.79 2nlcD1 LYS 33 HB3 -0.04 0.00 -0.09 -0.04 1.79 1.62 2nlcD1 LYS 33 HG2 -0.01 0.06 -0.07 -0.04 1.46 1.40 2nlcD1 LYS 33 HG3 -0.01 -0.06 -0.06 -0.04 1.46 1.28 2nlcD1 LYS 33 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 2nlcD1 LYS 33 HD3 -0.03 0.06 -0.27 -0.04 1.68 1.40 2nlcD1 LYS 33 HE2 0.02 0.05 -0.13 -0.04 2.99 2.89 2nlcD1 LYS 33 HE3 0.01 -0.05 -0.07 -0.04 2.99 2.84 2nlcD1 CYS 34 H -0.07 0.68 -0.00 -0.55 8.50 8.56 2nlcD1 CYS 34 HA -0.11 0.17 0.63 -0.75 4.58 4.52 2nlcD1 CYS 34 HB2 -0.09 -0.05 -0.35 -0.04 2.97 2.44 2nlcD1 CYS 34 HB3 -0.06 0.14 -0.30 -0.04 2.97 2.71 2nlcD1 CYS 35 H -0.06 0.76 0.21 -0.55 8.50 8.87 2nlcD1 CYS 35 HA -0.02 0.21 0.68 -0.75 4.58 4.70 2nlcD1 CYS 35 HB2 -0.02 0.02 0.11 -0.04 2.97 3.04 2nlcD1 CYS 35 HB3 -0.01 -0.02 -0.10 -0.04 2.97 2.80 2nlcD1 LYS 36 H -0.01 0.46 0.12 -0.55 8.42 8.43 2nlcD1 LYS 36 HA -0.01 0.23 0.37 -0.75 4.32 4.15 2nlcD1 LYS 36 HB2 -0.02 0.10 -0.04 -0.04 1.87 1.88 2nlcD1 LYS 36 HB3 -0.03 0.01 -0.23 -0.04 1.79 1.50 2nlcD1 LYS 36 HG2 -0.02 0.00 -0.16 -0.04 1.46 1.23 2nlcD1 LYS 36 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.38 2nlcD1 LYS 36 HD2 -0.02 0.09 -0.07 -0.04 1.69 1.65 2nlcD1 LYS 36 HD3 -0.04 -0.02 -0.14 -0.04 1.68 1.44 2nlcD1 LYS 36 HE2 -0.02 0.09 -0.01 -0.04 2.99 3.00 2nlcD1 LYS 36 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87