============================================================================= 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 -7.992 -1.880 3.923 -99.200 -91.000 PHE 17 1.000 -2.162 -2.927 -3.176 -99.200 -91.000 HIS 26 0.900 2.673 -2.621 -3.030 -99.200 -91.000 HIS 30 0.900 7.032 0.137 -1.434 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1srkA12 GLY 1 HA2 0.00 -0.12 0.20 -0.51 4.01 3.58 1srkA12 GLY 1 HA3 0.00 -0.02 0.11 -0.51 4.01 3.59 1srkA12 SER 2 H -0.00 0.05 -0.01 -0.55 8.46 7.95 1srkA12 SER 2 HA -0.00 0.11 0.49 -0.75 4.49 4.33 1srkA12 SER 2 HB2 -0.01 0.09 0.15 -0.04 3.95 4.14 1srkA12 SER 2 HB3 -0.01 -0.08 0.21 -0.04 3.93 4.01 1srkA12 SER 3 H -0.01 0.09 0.12 -0.55 8.46 8.12 1srkA12 SER 3 HA -0.05 -0.03 0.46 -0.75 4.49 4.12 1srkA12 SER 3 HB2 -0.02 0.03 0.17 -0.04 3.95 4.08 1srkA12 SER 3 HB3 -0.04 0.04 0.04 -0.04 3.93 3.93 1srkA12 GLY 4 H -0.12 0.08 0.06 -0.55 8.43 7.91 1srkA12 GLY 4 HA2 -0.05 0.11 0.58 -0.51 4.01 4.15 1srkA12 GLY 4 HA3 -0.09 -0.02 0.41 -0.51 4.01 3.80 1srkA12 LYS 5 H -0.08 0.07 0.16 -0.55 8.42 8.02 1srkA12 LYS 5 HA -0.06 0.15 0.53 -0.75 4.32 4.20 1srkA12 LYS 5 HB2 -0.03 -0.09 0.14 -0.04 1.87 1.85 1srkA12 LYS 5 HG2 -0.02 -0.02 0.11 -0.04 1.46 1.48 1srkA12 LYS 5 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 1srkA12 LYS 5 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1srkA12 LYS 5 HB3 -0.03 0.03 0.10 -0.04 1.79 1.86 1srkA12 LYS 5 HG3 -0.04 0.02 -0.08 -0.04 1.46 1.32 1srkA12 LYS 5 HD3 0.01 0.01 -0.04 -0.04 1.68 1.63 1srkA12 LYS 5 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 1srkA12 ARG 6 H -0.05 0.13 0.04 -0.55 8.46 8.03 1srkA12 ARG 6 HA -0.12 0.23 0.74 -0.75 4.34 4.43 1srkA12 ARG 6 HB2 -0.04 0.00 0.10 -0.04 1.90 1.91 1srkA12 ARG 6 HG2 -0.08 -0.07 -0.27 -0.04 1.67 1.22 1srkA12 ARG 6 HD2 -0.10 0.05 -0.11 -0.04 3.22 3.02 1srkA12 ARG 6 HB3 -0.05 0.02 -0.07 -0.04 1.80 1.66 1srkA12 ARG 6 HG3 -0.07 -0.01 -0.22 -0.04 1.67 1.34 1srkA12 ARG 6 HD3 -0.08 -0.01 -0.06 -0.04 3.22 3.03 1srkA12 PRO 7 HA 0.09 0.12 0.51 -0.51 4.44 4.65 1srkA12 PRO 7 HB2 0.32 0.03 -0.16 -0.04 2.28 2.42 1srkA12 PRO 7 HG2 0.28 0.05 -0.01 -0.04 2.03 2.32 1srkA12 PRO 7 HD2 -0.34 0.12 0.12 -0.04 3.68 3.54 1srkA12 PRO 7 HB3 0.12 0.02 0.03 -0.04 2.02 2.15 1srkA12 PRO 7 HG3 0.06 -0.03 -0.04 -0.04 2.03 1.98 1srkA12 PRO 7 HD3 -0.15 0.05 -1.00 -0.04 3.65 2.51 1srkA12 PHE 8 H 0.28 0.20 -0.04 -0.55 8.34 8.23 1srkA12 PHE 8 HA 0.04 0.05 0.47 -0.75 4.62 4.43 1srkA12 PHE 8 HB2 0.11 0.36 0.07 -0.04 3.15 3.64 1srkA12 PHE 8 HD2 0.03 -0.13 -0.33 -0.04 7.28 6.81 1srkA12 PHE 8 HE2 0.02 -0.18 0.04 -0.04 7.38 7.22 1srkA12 PHE 8 HZ 0.02 -0.00 0.05 -0.04 7.32 7.35 1srkA12 PHE 8 HB3 0.07 -0.06 -0.15 -0.04 3.06 2.88 1srkA12 VAL 9 H 0.13 0.22 0.14 -0.55 8.24 8.17 1srkA12 VAL 9 HA 0.15 0.18 0.78 -0.75 4.13 4.49 1srkA12 VAL 9 HB 0.07 0.05 -0.26 -0.04 2.12 1.94 1srkA12 VAL 9 HG13 0.05 0.01 -0.10 -0.04 0.97 0.88 1srkA12 VAL 9 HG23 0.05 -0.03 -0.28 -0.04 0.95 0.65 1srkA12 CYS 10 H 0.18 0.57 -0.02 -0.55 8.50 8.68 1srkA12 CYS 10 HA 0.14 -0.01 0.37 -0.75 4.58 4.32 1srkA12 CYS 10 HB2 0.23 0.15 0.12 -0.04 2.97 3.43 1srkA12 CYS 10 HB3 0.19 -0.28 -0.01 -0.04 2.97 2.83 1srkA12 ARG 11 H 0.06 0.06 0.16 -0.55 8.46 8.19 1srkA12 ARG 11 HA 0.01 0.19 0.44 -0.75 4.34 4.23 1srkA12 ARG 11 HB2 -0.01 0.05 0.04 -0.04 1.90 1.94 1srkA12 ARG 11 HG2 0.02 -0.14 0.11 -0.04 1.67 1.63 1srkA12 ARG 11 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.19 1srkA12 ARG 11 HB3 0.00 0.01 0.11 -0.04 1.80 1.88 1srkA12 ARG 11 HG3 -0.03 0.06 -0.14 -0.04 1.67 1.53 1srkA12 ARG 11 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.18 1srkA12 ILE 12 H -0.02 -0.09 -0.11 -0.55 8.25 7.48 1srkA12 ILE 12 HA -0.13 0.17 0.58 -0.75 4.18 4.05 1srkA12 ILE 12 HB -0.98 -0.12 0.11 -0.04 1.89 0.86 1srkA12 ILE 12 HG12 -0.09 -0.11 0.04 -0.04 1.49 1.29 1srkA12 ILE 12 HG23 -0.48 0.02 -0.06 -0.04 0.93 0.37 1srkA12 ILE 12 HD13 -0.08 0.02 -0.07 -0.04 0.88 0.71 1srkA12 ILE 12 HG13 -0.19 0.03 0.03 -0.04 1.21 1.03 1srkA12 CYS 13 H 0.03 -0.13 -0.19 -0.55 8.50 7.65 1srkA12 CYS 13 HA 0.03 0.31 0.85 -0.75 4.58 5.02 1srkA12 CYS 13 HB2 0.15 0.07 0.13 -0.04 2.97 3.27 1srkA12 CYS 13 HB3 0.30 0.07 0.00 -0.04 2.97 3.30 1srkA12 LEU 14 H 0.11 0.02 0.10 -0.55 8.37 8.05 1srkA12 LEU 14 HA 0.06 0.28 0.40 -0.75 4.35 4.34 1srkA12 LEU 14 HB2 0.03 -0.05 -0.03 -0.04 1.64 1.55 1srkA12 LEU 14 HG 0.03 0.13 -0.45 -0.04 1.64 1.31 1srkA12 LEU 14 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1srkA12 LEU 14 HD23 0.02 0.02 0.04 -0.04 0.89 0.93 1srkA12 LEU 14 HB3 0.02 -0.02 0.17 -0.04 1.64 1.77 1srkA12 SER 15 H 0.11 0.02 0.10 -0.55 8.46 8.14 1srkA12 SER 15 HA -0.09 0.16 0.69 -0.75 4.49 4.50 1srkA12 SER 15 HB2 0.05 -0.08 0.12 -0.04 3.95 4.01 1srkA12 SER 15 HB3 -0.35 0.12 -0.00 -0.04 3.93 3.66 1srkA12 ALA 16 H -0.17 0.17 0.22 -0.55 8.40 8.07 1srkA12 ALA 16 HA 0.07 0.27 0.86 -0.75 4.34 4.79 1srkA12 ALA 16 HB3 -0.05 0.03 -0.00 -0.04 1.41 1.35 1srkA12 PHE 17 H 0.23 0.80 0.22 -0.55 8.34 9.04 1srkA12 PHE 17 HA -0.05 0.16 0.81 -0.75 4.62 4.79 1srkA12 PHE 17 HB2 0.05 -0.00 -0.11 -0.04 3.15 3.06 1srkA12 PHE 17 HD2 -0.03 0.01 -0.21 -0.04 7.28 7.01 1srkA12 PHE 17 HE2 -0.25 -0.02 -0.10 -0.04 7.38 6.97 1srkA12 PHE 17 HZ -0.55 -0.01 -0.08 -0.04 7.32 6.64 1srkA12 PHE 17 HB3 -0.02 -0.16 0.04 -0.04 3.06 2.89 1srkA12 THR 18 H 0.02 0.13 0.13 -0.55 8.28 8.02 1srkA12 THR 18 HA -0.25 0.44 0.64 -0.75 4.39 4.47 1srkA12 THR 18 HB -0.15 -0.10 -0.12 -0.04 4.32 3.91 1srkA12 THR 18 HG23 -0.07 0.06 -0.12 -0.04 1.22 1.05 1srkA12 THR 19 H -0.04 0.03 -0.02 -0.55 8.28 7.70 1srkA12 THR 19 HA -0.30 0.31 0.91 -0.75 4.39 4.57 1srkA12 THR 19 HB 0.04 -0.05 0.09 -0.04 4.32 4.35 1srkA12 THR 19 HG23 -0.09 0.14 -0.12 -0.04 1.22 1.11 1srkA12 LYS 20 H 0.39 0.30 0.15 -0.55 8.42 8.71 1srkA12 LYS 20 HA 0.18 0.09 0.36 -0.75 4.32 4.19 1srkA12 LYS 20 HB2 0.11 0.04 0.06 -0.04 1.87 2.04 1srkA12 LYS 20 HG2 0.28 -0.01 0.10 -0.04 1.46 1.79 1srkA12 LYS 20 HD2 -0.04 0.02 -0.00 -0.04 1.69 1.63 1srkA12 LYS 20 HE2 -0.94 0.01 -0.02 -0.04 2.99 2.00 1srkA12 LYS 20 HB3 0.05 0.05 0.04 -0.04 1.79 1.89 1srkA12 LYS 20 HG3 0.02 0.08 0.03 -0.04 1.46 1.55 1srkA12 LYS 20 HD3 0.08 -0.07 -0.07 -0.04 1.68 1.58 1srkA12 LYS 20 HE3 -0.25 0.04 -0.01 -0.04 2.99 2.73 1srkA12 ALA 21 H 0.08 0.06 -0.34 -0.55 8.40 7.65 1srkA12 ALA 21 HA 0.02 0.13 0.34 -0.75 4.34 4.08 1srkA12 ALA 21 HB3 0.02 0.04 0.03 -0.04 1.41 1.45 1srkA12 ASN 22 H 0.03 0.11 -0.21 -0.55 8.53 7.91 1srkA12 ASN 22 HA -0.00 0.11 0.45 -0.75 4.76 4.57 1srkA12 ASN 22 HB2 0.15 0.00 0.11 -0.04 2.88 3.10 1srkA12 ASN 22 HD21 0.07 -0.25 0.11 -0.04 7.03 6.92 1srkA12 ASN 22 HD22 0.04 0.08 0.03 -0.04 7.74 7.86 1srkA12 ASN 22 HB3 0.30 0.06 -0.00 -0.04 2.79 3.10 1srkA12 CYS 23 H -0.10 0.39 -0.19 -0.55 8.50 8.05 1srkA12 CYS 23 HA -0.82 0.03 0.34 -0.75 4.58 3.37 1srkA12 CYS 23 HB2 -0.05 0.03 -0.05 -0.04 2.97 2.85 1srkA12 CYS 23 HB3 -0.01 0.06 0.08 -0.04 2.97 3.05 1srkA12 ALA 24 H -0.06 0.67 -0.22 -0.55 8.40 8.24 1srkA12 ALA 24 HA -0.03 0.01 0.39 -0.75 4.34 3.96 1srkA12 ALA 24 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 1srkA12 ARG 25 H -0.05 0.32 -0.15 -0.55 8.46 8.04 1srkA12 ARG 25 HA -0.03 0.06 0.43 -0.75 4.34 4.05 1srkA12 ARG 25 HB2 -0.01 -0.01 0.06 -0.04 1.90 1.90 1srkA12 ARG 25 HG2 -0.03 0.12 0.20 -0.04 1.67 1.92 1srkA12 ARG 25 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 1srkA12 ARG 25 HB3 -0.01 0.01 0.11 -0.04 1.80 1.87 1srkA12 ARG 25 HG3 0.00 0.02 -0.02 -0.04 1.67 1.63 1srkA12 ARG 25 HD3 0.02 -0.01 0.03 -0.04 3.22 3.21 1srkA12 HIS 26 H -0.07 0.31 -0.32 -0.55 8.41 7.79 1srkA12 HIS 26 HA -0.06 0.04 0.41 -0.75 4.63 4.25 1srkA12 HIS 26 HB2 -0.29 0.02 0.06 -0.04 3.26 3.01 1srkA12 HIS 26 HD2 0.02 0.00 -0.13 -0.04 6.97 6.81 1srkA12 HIS 26 HE1 0.06 0.02 -0.01 -0.04 7.75 7.78 1srkA12 HIS 26 HB3 -0.45 0.13 0.14 -0.04 3.20 2.96 1srkA12 LEU 27 H -0.05 0.67 -0.09 -0.55 8.37 8.36 1srkA12 LEU 27 HA -0.01 -0.07 0.37 -0.75 4.35 3.89 1srkA12 LEU 27 HB2 0.01 0.07 0.13 -0.04 1.64 1.82 1srkA12 LEU 27 HG 0.02 -0.02 -0.15 -0.04 1.64 1.46 1srkA12 LEU 27 HD13 0.09 -0.02 0.06 -0.04 0.93 1.02 1srkA12 LEU 27 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 1srkA12 LEU 27 HB3 -0.02 0.15 0.10 -0.04 1.64 1.83 1srkA12 LYS 28 H -0.09 0.35 -0.39 -0.55 8.42 7.74 1srkA12 LYS 28 HA -0.04 0.03 0.32 -0.75 4.32 3.87 1srkA12 LYS 28 HB2 -0.04 0.00 0.00 -0.04 1.87 1.79 1srkA12 LYS 28 HG2 -0.07 0.35 0.06 -0.04 1.46 1.76 1srkA12 LYS 28 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.55 1srkA12 LYS 28 HE2 -0.02 -0.06 0.02 -0.04 2.99 2.88 1srkA12 LYS 28 HB3 -0.04 0.02 0.06 -0.04 1.79 1.79 1srkA12 LYS 28 HG3 -0.07 -0.05 -0.15 -0.04 1.46 1.15 1srkA12 LYS 28 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.61 1srkA12 LYS 28 HE3 -0.03 0.14 0.10 -0.04 2.99 3.16 1srkA12 VAL 29 H -0.27 0.55 -0.39 -0.55 8.24 7.58 1srkA12 VAL 29 HA -0.14 -0.05 0.36 -0.75 4.13 3.55 1srkA12 VAL 29 HB -0.23 -0.02 0.04 -0.04 2.12 1.87 1srkA12 VAL 29 HG13 -0.16 -0.00 0.08 -0.04 0.97 0.84 1srkA12 VAL 29 HG23 -0.87 -0.05 0.01 -0.04 0.95 -0.01 1srkA12 HIS 30 H -0.27 0.37 -0.28 -0.55 8.41 7.68 1srkA12 HIS 30 HA -0.04 0.10 0.46 -0.75 4.63 4.40 1srkA12 HIS 30 HB2 -0.05 0.12 0.16 -0.04 3.26 3.45 1srkA12 HIS 30 HD2 -0.06 0.03 0.08 -0.04 6.97 6.97 1srkA12 HIS 30 HE1 0.10 0.01 -0.06 -0.04 7.75 7.75 1srkA12 HIS 30 HB3 -0.02 0.01 0.02 -0.04 3.20 3.17 1srkA12 THR 31 H 0.03 0.24 -0.12 -0.55 8.28 7.88 1srkA12 THR 31 HA 0.02 0.13 0.52 -0.75 4.39 4.31 1srkA12 THR 31 HB 0.00 -0.00 0.18 -0.04 4.32 4.46 1srkA12 THR 31 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.18 1srkA12 ASP 32 H -0.01 0.28 -0.99 -0.55 8.40 7.14 1srkA12 ASP 32 HA -0.01 0.04 0.43 -0.75 4.63 4.33 1srkA12 ASP 32 HB2 -0.02 0.17 -0.07 -0.04 2.71 2.74 1srkA12 ASP 32 HB3 -0.04 0.00 -0.05 -0.04 2.70 2.57 1srkA12 THR 33 H -0.05 0.29 0.12 -0.55 8.28 8.10 1srkA12 THR 33 HA -0.02 0.07 0.61 -0.75 4.39 4.30 1srkA12 THR 33 HB -0.03 -0.03 0.12 -0.04 4.32 4.33 1srkA12 THR 33 HG23 -0.07 0.10 0.15 -0.04 1.22 1.36 1srkA12 LEU 34 H -0.00 0.28 -0.95 -0.55 8.37 7.15 1srkA12 LEU 34 HA 0.01 0.12 0.72 -0.75 4.35 4.45 1srkA12 LEU 34 HB2 0.04 0.25 0.16 -0.04 1.64 2.05 1srkA12 LEU 34 HG 0.01 0.14 -0.33 -0.04 1.64 1.43 1srkA12 LEU 34 HD13 0.23 -0.05 0.01 -0.04 0.93 1.07 1srkA12 LEU 34 HD23 0.04 0.01 0.05 -0.04 0.89 0.95 1srkA12 LEU 34 HB3 0.04 -0.05 0.22 -0.04 1.64 1.81 1srkA12 SER 35 H 0.00 0.13 -0.09 -0.55 8.46 7.95 1srkA12 SER 35 HA 0.01 0.13 0.35 -0.75 4.49 4.23 1srkA12 SER 35 HB2 0.00 -0.03 0.07 -0.04 3.95 3.95 1srkA12 SER 35 HB3 0.01 0.14 -0.12 -0.04 3.93 3.92