============================================================================= 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 -8.465 -2.105 3.754 -99.200 -91.000 PHE 17 1.000 -2.058 -3.073 -3.143 -99.200 -91.000 HIS 26 0.900 2.607 -2.651 -2.906 -99.200 -91.000 HIS 30 0.900 7.101 0.202 -1.881 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1srkA16 GLY 1 HA2 0.02 -0.03 0.21 -0.51 4.01 3.70 1srkA16 GLY 1 HA3 0.03 -0.02 0.12 -0.51 4.01 3.62 1srkA16 SER 2 H 0.05 0.24 -0.03 -0.55 8.46 8.18 1srkA16 SER 2 HA 0.03 0.06 0.41 -0.75 4.49 4.23 1srkA16 SER 2 HB2 0.02 -0.14 0.22 -0.04 3.95 4.01 1srkA16 SER 2 HB3 0.02 0.20 -0.00 -0.04 3.93 4.11 1srkA16 SER 3 H 0.02 0.12 0.13 -0.55 8.46 8.19 1srkA16 SER 3 HA 0.03 -0.06 0.45 -0.75 4.49 4.15 1srkA16 SER 3 HB2 0.00 0.04 0.16 -0.04 3.95 4.11 1srkA16 SER 3 HB3 -0.01 0.02 0.04 -0.04 3.93 3.94 1srkA16 GLY 4 H 0.03 -0.04 0.13 -0.55 8.43 8.00 1srkA16 GLY 4 HA2 0.18 0.06 0.52 -0.51 4.01 4.27 1srkA16 GLY 4 HA3 0.04 0.06 0.72 -0.51 4.01 4.31 1srkA16 LYS 5 H -1.53 0.41 0.37 -0.55 8.42 7.11 1srkA16 LYS 5 HA -0.28 0.07 0.44 -0.75 4.32 3.80 1srkA16 LYS 5 HB2 -0.10 0.19 -0.22 -0.04 1.87 1.70 1srkA16 LYS 5 HG2 -0.10 -0.19 0.19 -0.04 1.46 1.32 1srkA16 LYS 5 HD2 0.03 0.05 0.01 -0.04 1.69 1.74 1srkA16 LYS 5 HE2 0.03 0.02 0.02 -0.04 2.99 3.01 1srkA16 LYS 5 HB3 -0.21 -0.03 -0.03 -0.04 1.79 1.47 1srkA16 LYS 5 HG3 -0.08 0.05 0.15 -0.04 1.46 1.54 1srkA16 LYS 5 HD3 0.08 -0.00 -0.00 -0.04 1.68 1.71 1srkA16 LYS 5 HE3 0.01 -0.03 0.04 -0.04 2.99 2.97 1srkA16 ARG 6 H -0.18 0.13 0.13 -0.55 8.46 7.99 1srkA16 ARG 6 HA -0.17 0.15 0.49 -0.75 4.34 4.05 1srkA16 ARG 6 HB2 -0.09 -0.00 0.07 -0.04 1.90 1.84 1srkA16 ARG 6 HG2 -0.04 0.01 -0.03 -0.04 1.67 1.58 1srkA16 ARG 6 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.12 1srkA16 ARG 6 HB3 -0.05 0.03 0.08 -0.04 1.80 1.81 1srkA16 ARG 6 HG3 -0.02 -0.00 -0.17 -0.04 1.67 1.44 1srkA16 ARG 6 HD3 -0.06 -0.01 0.02 -0.04 3.22 3.14 1srkA16 PRO 7 HA 0.10 0.10 0.35 -0.51 4.44 4.47 1srkA16 PRO 7 HB2 0.15 0.05 0.17 -0.04 2.28 2.61 1srkA16 PRO 7 HG2 0.38 0.06 -0.14 -0.04 2.03 2.29 1srkA16 PRO 7 HD2 -0.10 -0.05 -0.10 -0.04 3.68 3.39 1srkA16 PRO 7 HB3 0.08 0.03 0.10 -0.04 2.02 2.19 1srkA16 PRO 7 HG3 0.13 0.05 0.02 -0.04 2.03 2.18 1srkA16 PRO 7 HD3 0.00 0.10 0.12 -0.04 3.65 3.83 1srkA16 PHE 8 H 0.22 0.37 -1.33 -0.55 8.34 7.05 1srkA16 PHE 8 HA 0.04 0.16 0.63 -0.75 4.62 4.69 1srkA16 PHE 8 HB2 0.09 0.47 0.12 -0.04 3.15 3.79 1srkA16 PHE 8 HD2 0.04 -0.21 -0.71 -0.04 7.28 6.36 1srkA16 PHE 8 HE2 0.02 -0.10 0.04 -0.04 7.38 7.30 1srkA16 PHE 8 HZ 0.02 0.07 -0.02 -0.04 7.32 7.34 1srkA16 PHE 8 HB3 0.07 -0.15 0.04 -0.04 3.06 2.99 1srkA16 VAL 9 H 0.16 0.21 -0.71 -0.55 8.24 7.35 1srkA16 VAL 9 HA 0.16 0.09 0.47 -0.75 4.13 4.10 1srkA16 VAL 9 HB 0.08 -0.03 -0.07 -0.04 2.12 2.06 1srkA16 VAL 9 HG13 0.06 0.03 -0.16 -0.04 0.97 0.86 1srkA16 VAL 9 HG23 0.06 -0.02 -0.28 -0.04 0.95 0.67 1srkA16 CYS 10 H 0.16 0.41 0.02 -0.55 8.50 8.53 1srkA16 CYS 10 HA 0.11 0.04 0.40 -0.75 4.58 4.38 1srkA16 CYS 10 HB2 0.18 0.15 0.14 -0.04 2.97 3.41 1srkA16 CYS 10 HB3 0.18 -0.27 -0.00 -0.04 2.97 2.83 1srkA16 ARG 11 H 0.06 0.09 0.15 -0.55 8.46 8.21 1srkA16 ARG 11 HA 0.02 0.17 0.41 -0.75 4.34 4.18 1srkA16 ARG 11 HB2 -0.00 0.04 0.03 -0.04 1.90 1.92 1srkA16 ARG 11 HG2 0.02 -0.13 0.11 -0.04 1.67 1.63 1srkA16 ARG 11 HD2 0.00 -0.00 0.02 -0.04 3.22 3.19 1srkA16 ARG 11 HB3 0.01 0.03 0.09 -0.04 1.80 1.89 1srkA16 ARG 11 HG3 -0.02 0.06 -0.16 -0.04 1.67 1.51 1srkA16 ARG 11 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.18 1srkA16 ILE 12 H -0.01 -0.09 -0.12 -0.55 8.25 7.48 1srkA16 ILE 12 HA -0.13 0.17 0.62 -0.75 4.18 4.08 1srkA16 ILE 12 HB -0.93 -0.13 0.13 -0.04 1.89 0.92 1srkA16 ILE 12 HG12 -0.07 -0.12 0.05 -0.04 1.49 1.31 1srkA16 ILE 12 HG23 -0.57 0.02 -0.01 -0.04 0.93 0.33 1srkA16 ILE 12 HD13 -0.08 0.03 -0.02 -0.04 0.88 0.77 1srkA16 ILE 12 HG13 -0.15 0.08 0.06 -0.04 1.21 1.16 1srkA16 CYS 13 H 0.02 -0.10 -0.15 -0.55 8.50 7.71 1srkA16 CYS 13 HA 0.02 0.29 0.81 -0.75 4.58 4.94 1srkA16 CYS 13 HB2 0.14 0.05 0.14 -0.04 2.97 3.26 1srkA16 CYS 13 HB3 0.28 0.07 0.03 -0.04 2.97 3.31 1srkA16 LEU 14 H 0.10 0.01 0.12 -0.55 8.37 8.06 1srkA16 LEU 14 HA 0.06 0.29 0.39 -0.75 4.35 4.33 1srkA16 LEU 14 HB2 0.03 -0.06 -0.05 -0.04 1.64 1.52 1srkA16 LEU 14 HG 0.02 0.19 -0.41 -0.04 1.64 1.41 1srkA16 LEU 14 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 1srkA16 LEU 14 HD23 0.03 0.00 0.04 -0.04 0.89 0.92 1srkA16 LEU 14 HB3 0.02 -0.04 0.17 -0.04 1.64 1.76 1srkA16 SER 15 H 0.10 0.03 0.12 -0.55 8.46 8.17 1srkA16 SER 15 HA -0.08 0.14 0.65 -0.75 4.49 4.45 1srkA16 SER 15 HB2 0.04 -0.04 0.15 -0.04 3.95 4.07 1srkA16 SER 15 HB3 -0.35 0.09 -0.00 -0.04 3.93 3.63 1srkA16 ALA 16 H -0.12 0.19 0.22 -0.55 8.40 8.15 1srkA16 ALA 16 HA 0.14 0.15 0.66 -0.75 4.34 4.54 1srkA16 ALA 16 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 1srkA16 PHE 17 H 0.38 0.54 0.12 -0.55 8.34 8.82 1srkA16 PHE 17 HA -0.01 0.16 0.96 -0.75 4.62 4.98 1srkA16 PHE 17 HB2 0.10 0.08 0.04 -0.04 3.15 3.32 1srkA16 PHE 17 HD2 -0.02 0.06 -0.11 -0.04 7.28 7.17 1srkA16 PHE 17 HE2 -0.26 -0.00 -0.07 -0.04 7.38 7.01 1srkA16 PHE 17 HZ -0.58 -0.00 -0.05 -0.04 7.32 6.65 1srkA16 PHE 17 HB3 0.04 -0.16 0.06 -0.04 3.06 2.97 1srkA16 THR 18 H 0.07 0.13 0.15 -0.55 8.28 8.08 1srkA16 THR 18 HA -0.14 0.17 0.36 -0.75 4.39 4.02 1srkA16 THR 18 HB -0.04 -0.01 -0.02 -0.04 4.32 4.21 1srkA16 THR 18 HG23 -0.05 0.02 0.02 -0.04 1.22 1.17 1srkA16 THR 19 H 0.16 0.07 0.02 -0.55 8.28 7.98 1srkA16 THR 19 HA 0.32 0.23 1.10 -0.75 4.39 5.28 1srkA16 THR 19 HB 0.14 0.03 0.13 -0.04 4.32 4.57 1srkA16 THR 19 HG23 0.07 0.01 -0.02 -0.04 1.22 1.24 1srkA16 LYS 20 H 0.35 0.28 0.20 -0.55 8.42 8.69 1srkA16 LYS 20 HA -0.02 0.13 0.39 -0.75 4.32 4.07 1srkA16 LYS 20 HB2 -0.03 0.02 0.11 -0.04 1.87 1.93 1srkA16 LYS 20 HG2 -0.67 0.04 0.04 -0.04 1.46 0.84 1srkA16 LYS 20 HD2 -0.12 0.04 0.03 -0.04 1.69 1.60 1srkA16 LYS 20 HE2 -0.48 0.01 -0.01 -0.04 2.99 2.47 1srkA16 LYS 20 HB3 -0.12 0.05 0.01 -0.04 1.79 1.69 1srkA16 LYS 20 HG3 -0.55 -0.03 0.11 -0.04 1.46 0.95 1srkA16 LYS 20 HD3 -0.20 0.01 0.01 -0.04 1.68 1.46 1srkA16 LYS 20 HE3 -0.38 -0.00 0.00 -0.04 2.99 2.57 1srkA16 ALA 21 H 0.08 0.09 -0.26 -0.55 8.40 7.76 1srkA16 ALA 21 HA -0.00 0.12 0.36 -0.75 4.34 4.07 1srkA16 ALA 21 HB3 0.03 0.03 0.03 -0.04 1.41 1.47 1srkA16 ASN 22 H 0.08 0.17 -0.28 -0.55 8.53 7.95 1srkA16 ASN 22 HA 0.02 0.10 0.46 -0.75 4.76 4.59 1srkA16 ASN 22 HB2 0.26 0.05 0.13 -0.04 2.88 3.28 1srkA16 ASN 22 HD21 0.09 0.04 0.00 -0.04 7.03 7.11 1srkA16 ASN 22 HD22 0.10 0.05 0.01 -0.04 7.74 7.85 1srkA16 ASN 22 HB3 0.40 0.04 0.02 -0.04 2.79 3.21 1srkA16 CYS 23 H -0.10 0.33 -0.14 -0.55 8.50 8.05 1srkA16 CYS 23 HA -1.07 0.03 0.39 -0.75 4.58 3.18 1srkA16 CYS 23 HB2 -0.07 0.06 0.08 -0.04 2.97 3.01 1srkA16 CYS 23 HB3 -0.09 0.08 0.12 -0.04 2.97 3.04 1srkA16 ALA 24 H -0.10 0.57 -0.19 -0.55 8.40 8.13 1srkA16 ALA 24 HA -0.06 0.02 0.39 -0.75 4.34 3.94 1srkA16 ALA 24 HB3 -0.04 0.04 0.07 -0.04 1.41 1.43 1srkA16 ARG 25 H -0.07 0.39 -0.14 -0.55 8.46 8.08 1srkA16 ARG 25 HA -0.04 0.05 0.47 -0.75 4.34 4.07 1srkA16 ARG 25 HB2 -0.01 -0.02 0.09 -0.04 1.90 1.91 1srkA16 ARG 25 HG2 -0.03 0.15 0.25 -0.04 1.67 1.99 1srkA16 ARG 25 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 1srkA16 ARG 25 HB3 -0.01 0.01 0.13 -0.04 1.80 1.88 1srkA16 ARG 25 HG3 0.01 0.02 -0.07 -0.04 1.67 1.58 1srkA16 ARG 25 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1srkA16 HIS 26 H -0.10 0.37 -0.31 -0.55 8.41 7.82 1srkA16 HIS 26 HA -0.07 0.01 0.40 -0.75 4.63 4.22 1srkA16 HIS 26 HB2 -0.47 0.01 0.09 -0.04 3.26 2.85 1srkA16 HIS 26 HD2 0.02 0.02 -0.11 -0.04 6.97 6.86 1srkA16 HIS 26 HE1 0.08 -0.00 0.00 -0.04 7.75 7.79 1srkA16 HIS 26 HB3 -0.48 0.25 0.17 -0.04 3.20 3.09 1srkA16 LEU 27 H -0.06 0.50 -0.19 -0.55 8.37 8.07 1srkA16 LEU 27 HA -0.03 -0.06 0.37 -0.75 4.35 3.87 1srkA16 LEU 27 HB2 0.00 0.07 0.15 -0.04 1.64 1.82 1srkA16 LEU 27 HG 0.01 0.01 -0.18 -0.04 1.64 1.44 1srkA16 LEU 27 HD13 0.09 -0.02 0.07 -0.04 0.93 1.02 1srkA16 LEU 27 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 1srkA16 LEU 27 HB3 -0.03 0.12 0.08 -0.04 1.64 1.76 1srkA16 LYS 28 H -0.10 0.31 -0.34 -0.55 8.42 7.74 1srkA16 LYS 28 HA -0.05 0.05 0.30 -0.75 4.32 3.87 1srkA16 LYS 28 HB2 -0.05 -0.06 0.06 -0.04 1.87 1.79 1srkA16 LYS 28 HG2 -0.08 0.34 0.08 -0.04 1.46 1.76 1srkA16 LYS 28 HD2 -0.03 -0.06 0.00 -0.04 1.69 1.56 1srkA16 LYS 28 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.91 1srkA16 LYS 28 HB3 -0.05 0.03 0.08 -0.04 1.79 1.81 1srkA16 LYS 28 HG3 -0.08 -0.03 -0.14 -0.04 1.46 1.17 1srkA16 LYS 28 HD3 -0.03 -0.01 0.05 -0.04 1.68 1.64 1srkA16 LYS 28 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.90 1srkA16 VAL 29 H -0.27 0.49 -0.37 -0.55 8.24 7.55 1srkA16 VAL 29 HA -0.14 0.01 0.30 -0.75 4.13 3.54 1srkA16 VAL 29 HB -0.24 -0.07 -0.02 -0.04 2.12 1.75 1srkA16 VAL 29 HG13 -0.18 0.01 0.11 -0.04 0.97 0.86 1srkA16 VAL 29 HG23 -0.89 -0.03 0.00 -0.04 0.95 -0.01 1srkA16 HIS 30 H -0.25 0.39 -0.31 -0.55 8.41 7.70 1srkA16 HIS 30 HA -0.03 0.07 0.40 -0.75 4.63 4.31 1srkA16 HIS 30 HB2 -0.05 0.12 0.16 -0.04 3.26 3.45 1srkA16 HIS 30 HD2 -0.06 0.05 0.08 -0.04 6.97 7.00 1srkA16 HIS 30 HE1 0.10 -0.01 -0.05 -0.04 7.75 7.75 1srkA16 HIS 30 HB3 -0.02 -0.00 0.18 -0.04 3.20 3.32 1srkA16 THR 31 H -0.02 0.36 -0.92 -0.55 8.28 7.15 1srkA16 THR 31 HA 0.02 0.02 0.36 -0.75 4.39 4.03 1srkA16 THR 31 HB 0.02 0.20 0.05 -0.04 4.32 4.55 1srkA16 THR 31 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 1srkA16 ASP 32 H -0.03 0.66 0.13 -0.55 8.40 8.61 1srkA16 ASP 32 HA -0.02 0.06 0.53 -0.75 4.63 4.45 1srkA16 ASP 32 HB2 -0.03 -0.02 0.11 -0.04 2.71 2.73 1srkA16 ASP 32 HB3 -0.05 -0.04 0.11 -0.04 2.70 2.69 1srkA16 THR 33 H -0.04 0.21 0.11 -0.55 8.28 8.01 1srkA16 THR 33 HA -0.02 0.10 0.55 -0.75 4.39 4.27 1srkA16 THR 33 HB -0.01 0.16 -0.12 -0.04 4.32 4.31 1srkA16 THR 33 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.09 1srkA16 LEU 34 H -0.02 0.17 0.14 -0.55 8.37 8.11 1srkA16 LEU 34 HA -0.05 0.11 0.65 -0.75 4.35 4.31 1srkA16 LEU 34 HB2 -0.01 -0.02 0.11 -0.04 1.64 1.68 1srkA16 LEU 34 HG -0.09 -0.01 -0.03 -0.04 1.64 1.47 1srkA16 LEU 34 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1srkA16 LEU 34 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 1srkA16 LEU 34 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.59 1srkA16 SER 35 H -0.01 0.19 -0.04 -0.55 8.46 8.05 1srkA16 SER 35 HA -0.00 0.20 0.31 -0.75 4.49 4.24 1srkA16 SER 35 HB2 0.00 -0.02 -0.04 -0.04 3.95 3.84 1srkA16 SER 35 HB3 0.00 0.02 0.04 -0.04 3.93 3.95