============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 21 1.000 -1.239 -1.665 -5.326 -99.200 -91.000 TYR 37 0.840 -1.288 4.159 4.612 -99.200 -91.000 HIS 39 0.900 -2.145 -2.961 9.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hlyA12 THR 1 HA -0.13 -0.07 0.20 -0.75 4.39 3.64 1hlyA12 THR 1 HB -0.29 -0.08 -0.01 -0.04 4.32 3.90 1hlyA12 THR 1 HG23 -0.13 -0.01 0.06 -0.04 1.22 1.10 1hlyA12 VAL 2 H -0.17 0.41 0.17 -0.55 8.24 8.10 1hlyA12 VAL 2 HA -0.14 0.28 0.55 -0.75 4.13 4.07 1hlyA12 VAL 2 HB -0.07 -0.10 -0.03 -0.04 2.12 1.88 1hlyA12 VAL 2 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.74 1hlyA12 VAL 2 HG23 -0.06 0.01 -0.16 -0.04 0.95 0.70 1hlyA12 ILE 3 H -0.14 0.64 0.25 -0.55 8.25 8.46 1hlyA12 ILE 3 HA -0.08 0.12 0.25 -0.75 4.18 3.72 1hlyA12 ILE 3 HB -0.06 -0.07 -0.04 -0.04 1.89 1.68 1hlyA12 ILE 3 HG12 -0.49 0.05 -0.20 -0.04 1.49 0.80 1hlyA12 ILE 3 HG13 -0.19 -0.00 -0.05 -0.04 1.21 0.93 1hlyA12 ILE 3 HG23 -0.04 0.03 0.09 -0.04 0.93 0.97 1hlyA12 ILE 3 HD13 -0.17 0.01 -0.09 -0.04 0.88 0.58 1hlyA12 ASP 4 H -0.02 0.19 0.02 -0.55 8.40 8.05 1hlyA12 ASP 4 HA -0.02 0.25 0.73 -0.75 4.63 4.84 1hlyA12 ASP 4 HB2 -0.01 -0.00 0.02 -0.04 2.71 2.67 1hlyA12 ASP 4 HB3 -0.00 0.00 0.17 -0.04 2.70 2.83 1hlyA12 VAL 5 H -0.02 0.27 -0.52 -0.55 8.24 7.43 1hlyA12 VAL 5 HA 0.01 0.13 0.87 -0.75 4.13 4.39 1hlyA12 VAL 5 HB -0.00 -0.05 0.10 -0.04 2.12 2.12 1hlyA12 VAL 5 HG13 0.01 0.04 -0.05 -0.04 0.97 0.93 1hlyA12 VAL 5 HG23 0.03 -0.01 -0.03 -0.04 0.95 0.90 1hlyA12 LYS 6 H 0.00 0.14 0.12 -0.55 8.42 8.12 1hlyA12 LYS 6 HA -0.00 0.25 0.69 -0.75 4.32 4.51 1hlyA12 LYS 6 HB2 0.00 -0.08 0.08 -0.04 1.87 1.83 1hlyA12 LYS 6 HB3 -0.00 0.11 0.13 -0.04 1.79 1.99 1hlyA12 LYS 6 HG2 -0.00 -0.00 0.01 -0.04 1.46 1.43 1hlyA12 LYS 6 HG3 -0.00 0.00 -0.14 -0.04 1.46 1.28 1hlyA12 LYS 6 HD2 0.00 -0.02 0.11 -0.04 1.69 1.74 1hlyA12 LYS 6 HD3 0.00 -0.04 0.06 -0.04 1.68 1.66 1hlyA12 LYS 6 HE2 0.00 -0.04 0.05 -0.04 2.99 2.96 1hlyA12 LYS 6 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1hlyA12 CYS 7 H -0.00 0.71 0.11 -0.55 8.50 8.78 1hlyA12 CYS 7 HA 0.00 0.04 0.83 -0.75 4.58 4.70 1hlyA12 CYS 7 HB2 0.01 -0.03 -0.26 -0.04 2.97 2.64 1hlyA12 CYS 7 HB3 0.00 0.07 -0.33 -0.04 2.97 2.67 1hlyA12 THR 8 H 0.00 0.07 0.17 -0.55 8.28 7.97 1hlyA12 THR 8 HA 0.00 0.18 0.71 -0.75 4.39 4.53 1hlyA12 THR 8 HB 0.00 -0.05 0.13 -0.04 4.32 4.37 1hlyA12 THR 8 HG23 0.00 0.00 -0.07 -0.04 1.22 1.12 1hlyA12 SER 9 H 0.01 -0.07 0.14 -0.55 8.46 7.99 1hlyA12 SER 9 HA 0.00 0.30 0.57 -0.75 4.49 4.61 1hlyA12 SER 9 HB2 0.00 0.10 0.02 -0.04 3.95 4.03 1hlyA12 SER 9 HB3 0.01 -0.08 0.09 -0.04 3.93 3.90 1hlyA12 PRO 10 HA 0.02 0.07 0.48 -0.51 4.44 4.49 1hlyA12 PRO 10 HB2 0.01 0.21 0.08 -0.04 2.28 2.54 1hlyA12 PRO 10 HB3 0.01 -0.03 0.24 -0.04 2.02 2.20 1hlyA12 PRO 10 HG2 0.01 0.01 0.10 -0.04 2.03 2.10 1hlyA12 PRO 10 HG3 0.00 0.11 0.12 -0.04 2.03 2.22 1hlyA12 PRO 10 HD2 0.00 0.09 0.27 -0.04 3.68 4.00 1hlyA12 PRO 10 HD3 0.01 0.22 0.21 -0.04 3.65 4.04 1hlyA12 LYS 11 H 0.01 0.09 -0.26 -0.55 8.42 7.71 1hlyA12 LYS 11 HA 0.01 0.15 0.38 -0.75 4.32 4.11 1hlyA12 LYS 11 HB2 0.01 -0.04 0.07 -0.04 1.87 1.87 1hlyA12 LYS 11 HB3 0.01 0.06 0.04 -0.04 1.79 1.86 1hlyA12 LYS 11 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 1hlyA12 LYS 11 HG3 0.01 0.04 0.03 -0.04 1.46 1.49 1hlyA12 LYS 11 HD2 0.01 0.02 0.02 -0.04 1.69 1.71 1hlyA12 LYS 11 HD3 0.01 0.02 -0.02 -0.04 1.68 1.64 1hlyA12 LYS 11 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 1hlyA12 LYS 11 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1hlyA12 GLN 12 H 0.01 0.10 -0.38 -0.55 8.47 7.65 1hlyA12 GLN 12 HA 0.01 0.08 0.33 -0.75 4.36 4.03 1hlyA12 GLN 12 HB2 0.01 0.11 -0.04 -0.04 2.15 2.19 1hlyA12 GLN 12 HB3 0.01 0.10 0.03 -0.04 2.02 2.12 1hlyA12 GLN 12 HG2 0.01 0.06 0.04 -0.04 2.40 2.46 1hlyA12 GLN 12 HG3 0.01 -0.12 0.06 -0.04 2.39 2.29 1hlyA12 GLN 12 HE21 0.01 0.07 0.08 -0.04 6.97 7.09 1hlyA12 GLN 12 HE22 0.00 -0.01 0.08 -0.04 7.69 7.73 1hlyA12 CYS 13 H 0.02 0.32 -0.77 -0.55 8.50 7.52 1hlyA12 CYS 13 HA 0.01 0.06 0.54 -0.75 4.58 4.44 1hlyA12 CYS 13 HB2 0.01 -0.03 -0.21 -0.04 2.97 2.70 1hlyA12 CYS 13 HB3 0.03 0.25 -0.18 -0.04 2.97 3.03 1hlyA12 LEU 14 H 0.02 0.42 -0.19 -0.55 8.37 8.08 1hlyA12 LEU 14 HA 0.04 0.02 0.22 -0.75 4.35 3.87 1hlyA12 LEU 14 HB2 0.02 0.19 0.21 -0.04 1.64 2.02 1hlyA12 LEU 14 HB3 0.03 -0.00 -0.01 -0.04 1.64 1.61 1hlyA12 LEU 14 HG 0.03 0.03 -0.01 -0.04 1.64 1.65 1hlyA12 LEU 14 HD13 0.02 -0.04 -0.07 -0.04 0.93 0.81 1hlyA12 LEU 14 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1hlyA12 PRO 15 HA 0.03 0.10 0.43 -0.51 4.44 4.49 1hlyA12 PRO 15 HB2 0.03 0.02 -0.04 -0.04 2.28 2.24 1hlyA12 PRO 15 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 1hlyA12 PRO 15 HG2 0.02 0.08 -0.01 -0.04 2.03 2.08 1hlyA12 PRO 15 HG3 0.02 -0.01 0.01 -0.04 2.03 2.01 1hlyA12 PRO 15 HD2 0.02 0.10 -0.20 -0.04 3.68 3.56 1hlyA12 PRO 15 HD3 0.02 0.12 0.12 -0.04 3.65 3.87 1hlyA12 PRO 16 HA 0.09 0.08 0.65 -0.51 4.44 4.76 1hlyA12 PRO 16 HB2 0.12 -0.02 -0.04 -0.04 2.28 2.30 1hlyA12 PRO 16 HB3 0.08 0.00 0.08 -0.04 2.02 2.14 1hlyA12 PRO 16 HG2 0.04 0.11 0.08 -0.04 2.03 2.22 1hlyA12 PRO 16 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 1hlyA12 PRO 16 HD2 0.04 0.09 -0.39 -0.04 3.68 3.37 1hlyA12 PRO 16 HD3 0.04 0.08 -0.02 -0.04 3.65 3.71 1hlyA12 CYS 17 H 0.08 0.60 -0.14 -0.55 8.50 8.49 1hlyA12 CYS 17 HA 0.22 -0.06 0.34 -0.75 4.58 4.33 1hlyA12 CYS 17 HB2 0.05 0.00 0.04 -0.04 2.97 3.02 1hlyA12 CYS 17 HB3 0.07 0.14 0.05 -0.04 2.97 3.18 1hlyA12 LYS 18 H 0.08 0.59 -0.16 -0.55 8.42 8.37 1hlyA12 LYS 18 HA 0.06 0.21 0.56 -0.75 4.32 4.40 1hlyA12 LYS 18 HB2 0.05 -0.01 0.05 -0.04 1.87 1.91 1hlyA12 LYS 18 HB3 0.04 0.02 0.04 -0.04 1.79 1.85 1hlyA12 LYS 18 HG2 0.03 -0.09 0.00 -0.04 1.46 1.35 1hlyA12 LYS 18 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 1hlyA12 LYS 18 HD2 0.04 0.09 0.07 -0.04 1.69 1.84 1hlyA12 LYS 18 HD3 0.03 -0.07 0.06 -0.04 1.68 1.66 1hlyA12 LYS 18 HE2 0.02 0.03 0.21 -0.04 2.99 3.21 1hlyA12 LYS 18 HE3 0.02 -0.12 0.09 -0.04 2.99 2.93 1hlyA12 ALA 19 H 0.09 0.21 -0.87 -0.55 8.40 7.28 1hlyA12 ALA 19 HA 0.01 0.04 0.48 -0.75 4.34 4.12 1hlyA12 ALA 19 HB3 0.02 0.02 0.19 -0.04 1.41 1.60 1hlyA12 GLN 20 H -0.04 0.23 0.11 -0.55 8.47 8.22 1hlyA12 GLN 20 HA -0.19 0.15 0.60 -0.75 4.36 4.17 1hlyA12 GLN 20 HB2 -1.15 0.00 0.09 -0.04 2.15 1.05 1hlyA12 GLN 20 HB3 -0.66 -0.01 -0.01 -0.04 2.02 1.30 1hlyA12 GLN 20 HG2 -0.18 0.02 -0.06 -0.04 2.40 2.14 1hlyA12 GLN 20 HG3 -0.13 -0.02 0.00 -0.04 2.39 2.20 1hlyA12 GLN 20 HE21 -0.22 0.01 -0.01 -0.04 6.97 6.72 1hlyA12 GLN 20 HE22 -0.10 -0.03 -0.00 -0.04 7.69 7.53 1hlyA12 PHE 21 H 0.05 0.19 0.15 -0.55 8.34 8.18 1hlyA12 PHE 21 HA -0.00 0.05 0.12 -0.75 4.62 4.03 1hlyA12 PHE 21 HB2 0.00 0.16 0.21 -0.04 3.15 3.48 1hlyA12 PHE 21 HB3 -0.00 -0.03 0.01 -0.04 3.06 3.00 1hlyA12 PHE 21 HD2 -0.01 0.11 -0.00 -0.04 7.28 7.34 1hlyA12 PHE 21 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.31 1hlyA12 PHE 21 HZ -0.01 -0.02 0.01 -0.04 7.32 7.26 1hlyA12 GLY 22 H 0.10 0.43 -0.01 -0.55 8.43 8.40 1hlyA12 GLY 22 HA2 0.04 0.07 0.03 -0.51 4.01 3.64 1hlyA12 GLY 22 HA3 0.08 -0.06 0.53 -0.51 4.01 4.05 1hlyA12 ILE 23 H 0.03 0.10 0.12 -0.55 8.25 7.95 1hlyA12 ILE 23 HA 0.02 0.21 0.69 -0.75 4.18 4.34 1hlyA12 ILE 23 HB 0.02 -0.09 0.16 -0.04 1.89 1.94 1hlyA12 ILE 23 HG12 0.01 0.08 0.00 -0.04 1.49 1.53 1hlyA12 ILE 23 HG13 0.01 -0.02 0.03 -0.04 1.21 1.19 1hlyA12 ILE 23 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 1hlyA12 ILE 23 HD13 0.00 -0.00 0.02 -0.04 0.88 0.86 1hlyA12 ARG 24 H 0.03 0.05 0.04 -0.55 8.46 8.04 1hlyA12 ARG 24 HA 0.03 0.21 0.58 -0.75 4.34 4.40 1hlyA12 ARG 24 HB2 0.02 -0.04 0.01 -0.04 1.90 1.85 1hlyA12 ARG 24 HB3 0.04 -0.02 -0.00 -0.04 1.80 1.78 1hlyA12 ARG 24 HG2 0.03 0.06 0.10 -0.04 1.67 1.82 1hlyA12 ARG 24 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 1hlyA12 ARG 24 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 1hlyA12 ARG 24 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.17 1hlyA12 ALA 25 H 0.06 0.01 -0.66 -0.55 8.40 7.26 1hlyA12 ALA 25 HA 0.09 0.09 0.29 -0.75 4.34 4.06 1hlyA12 ALA 25 HB3 0.10 -0.00 -0.28 -0.04 1.41 1.19 1hlyA12 GLY 26 H 0.15 0.53 0.32 -0.55 8.43 8.89 1hlyA12 GLY 26 HA2 0.06 0.17 0.78 -0.51 4.01 4.51 1hlyA12 GLY 26 HA3 0.06 0.01 0.37 -0.51 4.01 3.94 1hlyA12 ALA 27 H 0.05 0.22 0.14 -0.55 8.40 8.26 1hlyA12 ALA 27 HA 0.14 0.25 1.01 -0.75 4.34 4.98 1hlyA12 ALA 27 HB3 0.05 0.00 -0.36 -0.04 1.41 1.07 1hlyA12 LYS 28 H 0.12 0.54 0.25 -0.55 8.42 8.78 1hlyA12 LYS 28 HA 0.04 0.01 0.53 -0.75 4.32 4.14 1hlyA12 LYS 28 HB2 0.03 -0.07 0.19 -0.04 1.87 1.97 1hlyA12 LYS 28 HB3 0.02 0.09 0.01 -0.04 1.79 1.87 1hlyA12 LYS 28 HG2 -0.01 -0.02 -0.08 -0.04 1.46 1.31 1hlyA12 LYS 28 HG3 0.21 0.03 -0.11 -0.04 1.46 1.55 1hlyA12 LYS 28 HD2 0.25 0.01 -0.16 -0.04 1.69 1.75 1hlyA12 LYS 28 HD3 0.09 0.02 -0.57 -0.04 1.68 1.19 1hlyA12 LYS 28 HE2 0.03 -0.05 -0.05 -0.04 2.99 2.87 1hlyA12 LYS 28 HE3 0.06 -0.03 -0.09 -0.04 2.99 2.89 1hlyA12 CYS 29 H 0.02 0.11 0.09 -0.55 8.50 8.17 1hlyA12 CYS 29 HA 0.01 0.26 0.58 -0.75 4.58 4.68 1hlyA12 CYS 29 HB2 0.01 -0.02 -0.55 -0.04 2.97 2.38 1hlyA12 CYS 29 HB3 0.01 0.02 -0.24 -0.04 2.97 2.72 1hlyA12 MET 30 H 0.00 0.84 0.22 -0.55 8.47 8.98 1hlyA12 MET 30 HA 0.01 -0.03 0.28 -0.75 4.52 4.02 1hlyA12 MET 30 HB2 0.03 0.13 -0.05 -0.04 2.15 2.22 1hlyA12 MET 30 HB3 0.01 0.10 -0.04 -0.04 2.03 2.06 1hlyA12 MET 30 HG2 0.01 -0.02 -0.04 -0.04 2.63 2.54 1hlyA12 MET 30 HG3 0.01 -0.05 0.11 -0.04 2.56 2.59 1hlyA12 MET 30 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 1hlyA12 ASN 31 H 0.00 0.15 0.14 -0.55 8.53 8.28 1hlyA12 ASN 31 HA -0.00 0.02 0.35 -0.75 4.76 4.37 1hlyA12 ASN 31 HB2 -0.01 -0.02 -0.01 -0.04 2.88 2.80 1hlyA12 ASN 31 HB3 -0.01 0.24 0.06 -0.04 2.79 3.04 1hlyA12 ASN 31 HD21 -0.00 -0.03 0.06 -0.04 7.03 7.02 1hlyA12 ASN 31 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.73 1hlyA12 GLY 32 H -0.00 -0.01 -0.21 -0.55 8.43 7.66 1hlyA12 GLY 32 HA2 -0.00 0.11 0.29 -0.51 4.01 3.90 1hlyA12 GLY 32 HA3 -0.00 0.06 0.49 -0.51 4.01 4.05 1hlyA12 LYS 33 H -0.01 0.49 -0.38 -0.55 8.42 7.98 1hlyA12 LYS 33 HA -0.01 0.07 0.84 -0.75 4.32 4.46 1hlyA12 LYS 33 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.90 1hlyA12 LYS 33 HB3 -0.01 -0.02 -0.30 -0.04 1.79 1.42 1hlyA12 LYS 33 HG2 -0.02 0.05 -0.07 -0.04 1.46 1.38 1hlyA12 LYS 33 HG3 -0.03 0.14 -0.06 -0.04 1.46 1.46 1hlyA12 LYS 33 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 1hlyA12 LYS 33 HD3 -0.02 -0.10 -0.09 -0.04 1.68 1.42 1hlyA12 LYS 33 HE2 -0.01 -0.05 -0.10 -0.04 2.99 2.80 1hlyA12 LYS 33 HE3 -0.01 0.21 0.02 -0.04 2.99 3.17 1hlyA12 CYS 34 H -0.02 0.54 0.28 -0.55 8.50 8.75 1hlyA12 CYS 34 HA -0.01 0.11 0.33 -0.75 4.58 4.26 1hlyA12 CYS 34 HB2 -0.01 0.03 0.04 -0.04 2.97 2.99 1hlyA12 CYS 34 HB3 -0.05 -0.08 0.15 -0.04 2.97 2.95 1hlyA12 LYS 35 H -0.01 0.27 0.13 -0.55 8.42 8.25 1hlyA12 LYS 35 HA -0.18 0.14 0.60 -0.75 4.32 4.13 1hlyA12 LYS 35 HB2 0.13 -0.12 0.06 -0.04 1.87 1.90 1hlyA12 LYS 35 HB3 -0.13 0.04 -0.01 -0.04 1.79 1.65 1hlyA12 LYS 35 HG2 -0.01 0.07 -0.34 -0.04 1.46 1.14 1hlyA12 LYS 35 HG3 0.03 -0.12 -0.17 -0.04 1.46 1.16 1hlyA12 LYS 35 HD2 -0.08 -0.01 0.04 -0.04 1.69 1.59 1hlyA12 LYS 35 HD3 -0.12 0.13 0.19 -0.04 1.68 1.85 1hlyA12 LYS 35 HE2 -0.02 -0.18 -0.10 -0.04 2.99 2.65 1hlyA12 LYS 35 HE3 -0.05 -0.04 0.04 -0.04 2.99 2.89 1hlyA12 CYS 36 H -0.22 0.11 -0.09 -0.55 8.50 7.75 1hlyA12 CYS 36 HA 0.03 0.24 0.88 -0.75 4.58 4.98 1hlyA12 CYS 36 HB2 -0.12 -0.07 0.05 -0.04 2.97 2.78 1hlyA12 CYS 36 HB3 -0.33 -0.01 0.05 -0.04 2.97 2.64 1hlyA12 TYR 37 H 0.23 0.79 0.16 -0.55 8.29 8.92 1hlyA12 TYR 37 HA 0.01 0.21 0.67 -0.75 4.56 4.70 1hlyA12 TYR 37 HB2 0.01 -0.11 0.13 -0.04 3.06 3.06 1hlyA12 TYR 37 HB3 0.03 0.01 0.02 -0.04 2.98 3.00 1hlyA12 TYR 37 HD2 -0.01 0.02 -0.18 -0.04 7.15 6.93 1hlyA12 TYR 37 HE2 -0.03 -0.01 -0.09 -0.04 6.85 6.68 1hlyA12 PRO 38 HA 0.11 0.01 0.70 -0.51 4.44 4.75 1hlyA12 PRO 38 HB2 0.07 -0.02 0.23 -0.04 2.28 2.51 1hlyA12 PRO 38 HB3 0.11 0.22 0.11 -0.04 2.02 2.42 1hlyA12 PRO 38 HG2 0.06 -0.01 0.09 -0.04 2.03 2.14 1hlyA12 PRO 38 HG3 0.09 0.06 0.07 -0.04 2.03 2.21 1hlyA12 PRO 38 HD2 -0.01 0.16 0.15 -0.04 3.68 3.94 1hlyA12 PRO 38 HD3 0.02 0.12 -0.26 -0.04 3.65 3.49 1hlyA12 HIS 39 H 0.20 0.60 -0.41 -0.55 8.41 8.25 1hlyA12 HIS 39 HA 0.05 0.13 0.27 -0.75 4.63 4.32 1hlyA12 HIS 39 HB2 0.08 0.09 -0.29 -0.04 3.26 3.10 1hlyA12 HIS 39 HB3 0.11 -0.00 -0.09 -0.04 3.20 3.17 1hlyA12 HIS 39 HD2 0.04 0.02 -0.02 -0.04 6.97 6.97 1hlyA12 HIS 39 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.70