============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 8 1.000 -8.374 -1.796 3.966 -99.200 -91.000 PHE 17 1.000 -2.176 -2.975 -3.101 -99.200 -91.000 HIS 26 0.900 2.603 -2.709 -2.885 -99.200 -91.000 HIS 30 0.900 7.046 0.116 -1.351 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1srkA14 GLY 1 HA2 0.09 -0.13 0.21 -0.51 4.01 3.67 1srkA14 GLY 1 HA3 0.07 -0.01 0.09 -0.51 4.01 3.66 1srkA14 SER 2 H 0.10 0.06 0.09 -0.55 8.46 8.17 1srkA14 SER 2 HA 0.39 0.02 0.54 -0.75 4.49 4.68 1srkA14 SER 2 HB2 0.07 0.03 0.14 -0.04 3.95 4.15 1srkA14 SER 2 HB3 0.08 -0.10 0.09 -0.04 3.93 3.96 1srkA14 SER 3 H 0.46 -0.05 0.37 -0.55 8.46 8.70 1srkA14 SER 3 HA 0.11 -0.25 0.48 -0.75 4.49 4.08 1srkA14 SER 3 HB2 0.06 0.29 0.04 -0.04 3.95 4.31 1srkA14 SER 3 HB3 0.05 0.01 0.21 -0.04 3.93 4.16 1srkA14 GLY 4 H -0.13 0.39 0.14 -0.55 8.43 8.28 1srkA14 GLY 4 HA2 -0.07 -0.14 0.37 -0.51 4.01 3.66 1srkA14 GLY 4 HA3 -0.03 0.08 0.30 -0.51 4.01 3.85 1srkA14 LYS 5 H -0.10 -0.00 0.08 -0.55 8.42 7.84 1srkA14 LYS 5 HA -0.11 -0.07 0.40 -0.75 4.32 3.79 1srkA14 LYS 5 HB2 -0.06 -0.05 -0.05 -0.04 1.87 1.67 1srkA14 LYS 5 HG2 -0.04 0.03 0.02 -0.04 1.46 1.44 1srkA14 LYS 5 HD2 -0.04 0.03 0.01 -0.04 1.69 1.65 1srkA14 LYS 5 HE2 -0.03 -0.01 0.03 -0.04 2.99 2.93 1srkA14 LYS 5 HB3 -0.13 0.40 0.20 -0.04 1.79 2.23 1srkA14 LYS 5 HG3 -0.09 0.01 -0.02 -0.04 1.46 1.31 1srkA14 LYS 5 HD3 -0.07 -0.19 0.14 -0.04 1.68 1.53 1srkA14 LYS 5 HE3 -0.04 -0.01 0.04 -0.04 2.99 2.94 1srkA14 ARG 6 H -0.11 0.09 0.09 -0.55 8.46 7.97 1srkA14 ARG 6 HA -0.25 0.25 0.75 -0.75 4.34 4.34 1srkA14 ARG 6 HB2 -0.10 -0.08 -0.04 -0.04 1.90 1.64 1srkA14 ARG 6 HG2 -0.05 0.08 -0.06 -0.04 1.67 1.60 1srkA14 ARG 6 HD2 -0.08 -0.06 -0.06 -0.04 3.22 2.98 1srkA14 ARG 6 HB3 -0.07 0.03 0.12 -0.04 1.80 1.83 1srkA14 ARG 6 HG3 -0.07 -0.15 -0.46 -0.04 1.67 0.95 1srkA14 ARG 6 HD3 -0.07 0.02 -0.02 -0.04 3.22 3.11 1srkA14 PRO 7 HA 0.04 0.10 0.53 -0.51 4.44 4.61 1srkA14 PRO 7 HB2 0.20 0.02 -0.09 -0.04 2.28 2.36 1srkA14 PRO 7 HG2 0.18 0.11 -0.02 -0.04 2.03 2.26 1srkA14 PRO 7 HD2 -0.72 0.12 0.04 -0.04 3.68 3.08 1srkA14 PRO 7 HB3 0.06 -0.01 0.04 -0.04 2.02 2.08 1srkA14 PRO 7 HG3 -0.01 -0.03 -0.02 -0.04 2.03 1.94 1srkA14 PRO 7 HD3 -0.33 -0.07 -0.99 -0.04 3.65 2.22 1srkA14 PHE 8 H -0.00 0.18 -0.20 -0.55 8.34 7.76 1srkA14 PHE 8 HA 0.04 0.05 0.49 -0.75 4.62 4.45 1srkA14 PHE 8 HB2 0.09 0.47 0.10 -0.04 3.15 3.77 1srkA14 PHE 8 HD2 0.03 -0.16 -0.37 -0.04 7.28 6.75 1srkA14 PHE 8 HE2 0.02 -0.35 0.14 -0.04 7.38 7.15 1srkA14 PHE 8 HZ 0.01 0.23 -0.05 -0.04 7.32 7.47 1srkA14 PHE 8 HB3 0.06 -0.10 -0.09 -0.04 3.06 2.89 1srkA14 VAL 9 H 0.15 0.24 0.14 -0.55 8.24 8.22 1srkA14 VAL 9 HA 0.17 0.13 0.74 -0.75 4.13 4.42 1srkA14 VAL 9 HB 0.08 0.07 -0.34 -0.04 2.12 1.89 1srkA14 VAL 9 HG13 0.06 0.02 -0.11 -0.04 0.97 0.90 1srkA14 VAL 9 HG23 0.06 0.00 -0.34 -0.04 0.95 0.63 1srkA14 CYS 10 H 0.17 0.67 0.03 -0.55 8.50 8.83 1srkA14 CYS 10 HA 0.10 -0.01 0.40 -0.75 4.58 4.31 1srkA14 CYS 10 HB2 0.16 0.13 0.13 -0.04 2.97 3.35 1srkA14 CYS 10 HB3 0.17 -0.28 0.01 -0.04 2.97 2.84 1srkA14 ARG 11 H 0.04 0.07 0.17 -0.55 8.46 8.19 1srkA14 ARG 11 HA 0.01 0.17 0.42 -0.75 4.34 4.18 1srkA14 ARG 11 HB2 -0.02 -0.07 0.04 -0.04 1.90 1.82 1srkA14 ARG 11 HG2 -0.01 0.08 0.05 -0.04 1.67 1.75 1srkA14 ARG 11 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.17 1srkA14 ARG 11 HB3 -0.02 0.05 0.01 -0.04 1.80 1.81 1srkA14 ARG 11 HG3 0.00 -0.07 0.12 -0.04 1.67 1.68 1srkA14 ARG 11 HD3 -0.02 0.03 0.01 -0.04 3.22 3.20 1srkA14 ILE 12 H -0.04 -0.08 -0.10 -0.55 8.25 7.47 1srkA14 ILE 12 HA -0.13 0.17 0.58 -0.75 4.18 4.04 1srkA14 ILE 12 HB -0.92 -0.13 0.13 -0.04 1.89 0.93 1srkA14 ILE 12 HG12 -0.11 -0.12 0.06 -0.04 1.49 1.28 1srkA14 ILE 12 HG23 -0.47 0.02 -0.05 -0.04 0.93 0.39 1srkA14 ILE 12 HD13 -0.09 0.03 -0.04 -0.04 0.88 0.75 1srkA14 ILE 12 HG13 -0.21 0.08 0.06 -0.04 1.21 1.10 1srkA14 CYS 13 H 0.01 -0.11 -0.17 -0.55 8.50 7.68 1srkA14 CYS 13 HA 0.04 0.29 0.80 -0.75 4.58 4.95 1srkA14 CYS 13 HB2 0.16 0.06 0.13 -0.04 2.97 3.28 1srkA14 CYS 13 HB3 0.34 0.06 0.02 -0.04 2.97 3.35 1srkA14 LEU 14 H 0.12 0.01 0.10 -0.55 8.37 8.05 1srkA14 LEU 14 HA 0.06 0.30 0.39 -0.75 4.35 4.34 1srkA14 LEU 14 HB2 0.04 -0.06 -0.04 -0.04 1.64 1.53 1srkA14 LEU 14 HG 0.03 0.17 -0.44 -0.04 1.64 1.36 1srkA14 LEU 14 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.84 1srkA14 LEU 14 HD23 0.03 0.01 0.04 -0.04 0.89 0.92 1srkA14 LEU 14 HB3 0.03 -0.02 0.17 -0.04 1.64 1.77 1srkA14 SER 15 H 0.12 0.02 0.11 -0.55 8.46 8.16 1srkA14 SER 15 HA -0.07 0.16 0.68 -0.75 4.49 4.51 1srkA14 SER 15 HB2 0.08 -0.07 0.13 -0.04 3.95 4.05 1srkA14 SER 15 HB3 -0.28 0.11 0.01 -0.04 3.93 3.74 1srkA14 ALA 16 H -0.15 0.16 0.23 -0.55 8.40 8.10 1srkA14 ALA 16 HA 0.11 0.18 0.87 -0.75 4.34 4.75 1srkA14 ALA 16 HB3 -0.04 0.05 0.04 -0.04 1.41 1.42 1srkA14 PHE 17 H 0.26 0.69 0.11 -0.55 8.34 8.84 1srkA14 PHE 17 HA -0.03 0.12 0.80 -0.75 4.62 4.76 1srkA14 PHE 17 HB2 0.08 0.01 -0.12 -0.04 3.15 3.07 1srkA14 PHE 17 HD2 -0.03 0.00 -0.26 -0.04 7.28 6.96 1srkA14 PHE 17 HE2 -0.25 -0.01 -0.12 -0.04 7.38 6.96 1srkA14 PHE 17 HZ -0.53 0.01 -0.08 -0.04 7.32 6.68 1srkA14 PHE 17 HB3 0.02 -0.14 -0.02 -0.04 3.06 2.89 1srkA14 THR 18 H 0.03 0.13 0.10 -0.55 8.28 7.99 1srkA14 THR 18 HA -0.25 0.24 0.34 -0.75 4.39 3.96 1srkA14 THR 18 HB -0.11 -0.02 -0.18 -0.04 4.32 3.98 1srkA14 THR 18 HG23 -0.08 -0.00 -0.08 -0.04 1.22 1.02 1srkA14 THR 19 H 0.09 0.04 -0.07 -0.55 8.28 7.80 1srkA14 THR 19 HA 0.14 0.18 1.12 -0.75 4.39 5.07 1srkA14 THR 19 HB 0.10 -0.04 0.12 -0.04 4.32 4.46 1srkA14 THR 19 HG23 0.02 0.09 -0.19 -0.04 1.22 1.10 1srkA14 LYS 20 H 0.39 0.10 0.27 -0.55 8.42 8.63 1srkA14 LYS 20 HA 0.11 0.14 0.38 -0.75 4.32 4.21 1srkA14 LYS 20 HB2 0.06 -0.03 0.11 -0.04 1.87 1.97 1srkA14 LYS 20 HG2 -0.35 0.06 0.06 -0.04 1.46 1.19 1srkA14 LYS 20 HD2 -0.06 -0.02 0.06 -0.04 1.69 1.62 1srkA14 LYS 20 HE2 -0.38 0.03 0.01 -0.04 2.99 2.61 1srkA14 LYS 20 HB3 -0.03 0.07 0.01 -0.04 1.79 1.79 1srkA14 LYS 20 HG3 -0.15 -0.04 0.15 -0.04 1.46 1.38 1srkA14 LYS 20 HD3 -0.12 0.03 0.02 -0.04 1.68 1.57 1srkA14 LYS 20 HE3 -0.34 0.03 0.02 -0.04 2.99 2.66 1srkA14 ALA 21 H 0.10 0.02 -0.26 -0.55 8.40 7.72 1srkA14 ALA 21 HA 0.01 0.13 0.35 -0.75 4.34 4.08 1srkA14 ALA 21 HB3 0.04 0.04 0.03 -0.04 1.41 1.48 1srkA14 ASN 22 H 0.06 0.14 -0.29 -0.55 8.53 7.90 1srkA14 ASN 22 HA 0.02 0.10 0.43 -0.75 4.76 4.55 1srkA14 ASN 22 HB2 0.21 0.06 0.06 -0.04 2.88 3.16 1srkA14 ASN 22 HD21 0.08 0.04 -0.01 -0.04 7.03 7.10 1srkA14 ASN 22 HD22 0.08 0.04 -0.01 -0.04 7.74 7.81 1srkA14 ASN 22 HB3 0.31 0.05 -0.01 -0.04 2.79 3.10 1srkA14 CYS 23 H -0.15 0.30 -0.26 -0.55 8.50 7.84 1srkA14 CYS 23 HA -0.90 0.03 0.34 -0.75 4.58 3.30 1srkA14 CYS 23 HB2 -0.19 0.02 -0.02 -0.04 2.97 2.73 1srkA14 CYS 23 HB3 -0.09 0.14 0.10 -0.04 2.97 3.08 1srkA14 ALA 24 H -0.08 0.52 -0.23 -0.55 8.40 8.06 1srkA14 ALA 24 HA -0.04 0.03 0.38 -0.75 4.34 3.96 1srkA14 ALA 24 HB3 -0.02 0.03 0.08 -0.04 1.41 1.45 1srkA14 ARG 25 H -0.04 0.35 -0.14 -0.55 8.46 8.08 1srkA14 ARG 25 HA -0.02 0.07 0.47 -0.75 4.34 4.10 1srkA14 ARG 25 HB2 0.00 -0.01 0.09 -0.04 1.90 1.93 1srkA14 ARG 25 HG2 -0.01 0.14 0.22 -0.04 1.67 1.97 1srkA14 ARG 25 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 1srkA14 ARG 25 HB3 -0.00 -0.01 0.11 -0.04 1.80 1.86 1srkA14 ARG 25 HG3 0.03 0.02 -0.06 -0.04 1.67 1.61 1srkA14 ARG 25 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 1srkA14 HIS 26 H -0.05 0.35 -0.33 -0.55 8.41 7.83 1srkA14 HIS 26 HA -0.04 0.02 0.41 -0.75 4.63 4.26 1srkA14 HIS 26 HB2 -0.30 0.01 0.06 -0.04 3.26 2.99 1srkA14 HIS 26 HD2 0.01 0.02 -0.10 -0.04 6.97 6.85 1srkA14 HIS 26 HE1 0.09 0.01 0.01 -0.04 7.75 7.83 1srkA14 HIS 26 HB3 -0.40 0.17 0.18 -0.04 3.20 3.11 1srkA14 LEU 27 H -0.04 0.53 -0.22 -0.55 8.37 8.09 1srkA14 LEU 27 HA -0.03 -0.07 0.36 -0.75 4.35 3.86 1srkA14 LEU 27 HB2 0.01 0.04 0.14 -0.04 1.64 1.79 1srkA14 LEU 27 HG 0.01 0.01 -0.16 -0.04 1.64 1.46 1srkA14 LEU 27 HD13 0.09 -0.03 0.07 -0.04 0.93 1.02 1srkA14 LEU 27 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.83 1srkA14 LEU 27 HB3 -0.03 0.16 0.07 -0.04 1.64 1.80 1srkA14 LYS 28 H -0.10 0.32 -0.48 -0.55 8.42 7.61 1srkA14 LYS 28 HA -0.05 0.03 0.28 -0.75 4.32 3.83 1srkA14 LYS 28 HB2 -0.05 -0.06 0.06 -0.04 1.87 1.78 1srkA14 LYS 28 HG2 -0.08 0.37 0.11 -0.04 1.46 1.82 1srkA14 LYS 28 HD2 -0.03 -0.06 -0.00 -0.04 1.69 1.55 1srkA14 LYS 28 HE2 -0.03 -0.03 -0.00 -0.04 2.99 2.88 1srkA14 LYS 28 HB3 -0.05 0.03 0.10 -0.04 1.79 1.83 1srkA14 LYS 28 HG3 -0.09 -0.03 -0.12 -0.04 1.46 1.18 1srkA14 LYS 28 HD3 -0.03 -0.01 0.06 -0.04 1.68 1.66 1srkA14 LYS 28 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.88 1srkA14 VAL 29 H -0.27 0.47 -0.30 -0.55 8.24 7.58 1srkA14 VAL 29 HA -0.14 0.15 0.57 -0.75 4.13 3.96 1srkA14 VAL 29 HB -0.24 -0.05 0.22 -0.04 2.12 2.01 1srkA14 VAL 29 HG13 -0.16 -0.01 0.12 -0.04 0.97 0.89 1srkA14 VAL 29 HG23 -0.84 -0.05 0.05 -0.04 0.95 0.07 1srkA14 HIS 30 H -0.28 0.36 -0.20 -0.55 8.41 7.74 1srkA14 HIS 30 HA -0.03 0.06 0.40 -0.75 4.63 4.30 1srkA14 HIS 30 HB2 -0.05 0.11 0.19 -0.04 3.26 3.47 1srkA14 HIS 30 HD2 -0.06 0.02 0.07 -0.04 6.97 6.95 1srkA14 HIS 30 HE1 0.09 -0.00 -0.05 -0.04 7.75 7.74 1srkA14 HIS 30 HB3 -0.02 -0.01 0.18 -0.04 3.20 3.31 1srkA14 THR 31 H -0.02 0.41 -0.81 -0.55 8.28 7.31 1srkA14 THR 31 HA 0.02 0.03 0.36 -0.75 4.39 4.04 1srkA14 THR 31 HB 0.02 0.18 0.01 -0.04 4.32 4.48 1srkA14 THR 31 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.03 1srkA14 ASP 32 H -0.03 0.61 0.18 -0.55 8.40 8.61 1srkA14 ASP 32 HA -0.01 0.09 0.66 -0.75 4.63 4.61 1srkA14 ASP 32 HB2 -0.04 0.02 0.18 -0.04 2.71 2.83 1srkA14 ASP 32 HB3 -0.02 -0.04 0.04 -0.04 2.70 2.64 1srkA14 THR 33 H -0.04 0.25 0.20 -0.55 8.28 8.14 1srkA14 THR 33 HA -0.02 0.08 0.52 -0.75 4.39 4.22 1srkA14 THR 33 HB -0.01 0.14 -0.07 -0.04 4.32 4.33 1srkA14 THR 33 HG23 -0.02 -0.03 -0.06 -0.04 1.22 1.06 1srkA14 LEU 34 H -0.01 0.20 0.16 -0.55 8.37 8.18 1srkA14 LEU 34 HA -0.06 0.13 0.92 -0.75 4.35 4.58 1srkA14 LEU 34 HB2 -0.02 -0.06 -0.03 -0.04 1.64 1.49 1srkA14 LEU 34 HG 0.02 -0.03 -0.15 -0.04 1.64 1.44 1srkA14 LEU 34 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.88 1srkA14 LEU 34 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.84 1srkA14 LEU 34 HB3 -0.05 0.29 -0.20 -0.04 1.64 1.64 1srkA14 SER 35 H -0.02 0.32 0.04 -0.55 8.46 8.25 1srkA14 SER 35 HA 0.01 0.17 0.36 -0.75 4.49 4.28 1srkA14 SER 35 HB2 0.01 0.01 0.05 -0.04 3.95 3.97 1srkA14 SER 35 HB3 0.00 0.14 -0.14 -0.04 3.93 3.89