============================================================================= 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 -7.819 -2.225 4.068 -99.200 -91.000 PHE 17 1.000 -1.981 -2.954 -3.310 -99.200 -91.000 HIS 26 0.900 2.510 -2.591 -3.036 -99.200 -91.000 HIS 30 0.900 7.035 0.141 -1.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1srkA15 GLY 1 HA2 0.01 -0.11 0.21 -0.51 4.01 3.61 1srkA15 GLY 1 HA3 0.01 -0.08 0.11 -0.51 4.01 3.54 1srkA15 SER 2 H 0.02 0.03 0.08 -0.55 8.46 8.05 1srkA15 SER 2 HA 0.02 0.15 0.53 -0.75 4.49 4.43 1srkA15 SER 2 HB2 0.02 0.08 0.00 -0.04 3.95 4.01 1srkA15 SER 2 HB3 0.02 0.01 0.09 -0.04 3.93 4.01 1srkA15 SER 3 H 0.04 -0.09 -0.07 -0.55 8.46 7.80 1srkA15 SER 3 HA 0.07 -0.12 0.30 -0.75 4.49 3.98 1srkA15 SER 3 HB2 0.04 -0.04 -0.21 -0.04 3.95 3.70 1srkA15 SER 3 HB3 0.04 0.32 0.07 -0.04 3.93 4.32 1srkA15 GLY 4 H 0.08 0.19 0.07 -0.55 8.43 8.23 1srkA15 GLY 4 HA2 0.03 0.04 0.46 -0.51 4.01 4.02 1srkA15 GLY 4 HA3 0.03 0.05 0.33 -0.51 4.01 3.92 1srkA15 LYS 5 H 0.01 0.08 0.14 -0.55 8.42 8.09 1srkA15 LYS 5 HA -0.02 0.02 0.36 -0.75 4.32 3.92 1srkA15 LYS 5 HB2 -0.02 -0.03 -0.08 -0.04 1.87 1.70 1srkA15 LYS 5 HG2 -0.12 -0.00 0.09 -0.04 1.46 1.38 1srkA15 LYS 5 HD2 -0.04 -0.00 0.00 -0.04 1.69 1.61 1srkA15 LYS 5 HE2 -0.13 -0.01 0.00 -0.04 2.99 2.81 1srkA15 LYS 5 HB3 -0.02 0.31 0.13 -0.04 1.79 2.17 1srkA15 LYS 5 HG3 -0.06 -0.02 0.10 -0.04 1.46 1.44 1srkA15 LYS 5 HD3 -0.08 0.02 0.02 -0.04 1.68 1.60 1srkA15 LYS 5 HE3 -0.07 0.01 -0.00 -0.04 2.99 2.89 1srkA15 ARG 6 H -0.07 0.10 0.03 -0.55 8.46 7.97 1srkA15 ARG 6 HA -0.01 0.22 0.56 -0.75 4.34 4.35 1srkA15 ARG 6 HB2 -0.04 -0.03 0.01 -0.04 1.90 1.79 1srkA15 ARG 6 HG2 -0.01 -0.04 -0.23 -0.04 1.67 1.35 1srkA15 ARG 6 HD2 -0.04 -0.02 -0.09 -0.04 3.22 3.03 1srkA15 ARG 6 HB3 -0.04 0.02 -0.02 -0.04 1.80 1.72 1srkA15 ARG 6 HG3 -0.02 -0.05 -0.46 -0.04 1.67 1.10 1srkA15 ARG 6 HD3 -0.06 0.03 -0.11 -0.04 3.22 3.04 1srkA15 PRO 7 HA -0.20 0.10 0.50 -0.51 4.44 4.34 1srkA15 PRO 7 HB2 -0.96 0.01 -0.14 -0.04 2.28 1.15 1srkA15 PRO 7 HG2 -0.89 0.04 0.06 -0.04 2.03 1.20 1srkA15 PRO 7 HD2 -0.67 0.11 0.10 -0.04 3.68 3.18 1srkA15 PRO 7 HB3 -0.34 0.03 0.05 -0.04 2.02 1.72 1srkA15 PRO 7 HG3 -0.31 -0.01 0.06 -0.04 2.03 1.73 1srkA15 PRO 7 HD3 -0.20 0.08 -0.22 -0.04 3.65 3.28 1srkA15 PHE 8 H -0.69 0.18 -0.03 -0.55 8.34 7.25 1srkA15 PHE 8 HA 0.04 0.08 0.51 -0.75 4.62 4.49 1srkA15 PHE 8 HB2 0.09 0.01 -0.05 -0.04 3.15 3.16 1srkA15 PHE 8 HD2 0.04 0.11 -0.28 -0.04 7.28 7.11 1srkA15 PHE 8 HE2 0.02 0.14 0.08 -0.04 7.38 7.59 1srkA15 PHE 8 HZ 0.02 0.03 0.06 -0.04 7.32 7.38 1srkA15 PHE 8 HB3 0.05 0.01 -0.10 -0.04 3.06 2.97 1srkA15 VAL 9 H 0.15 0.22 0.16 -0.55 8.24 8.21 1srkA15 VAL 9 HA 0.15 0.16 0.82 -0.75 4.13 4.50 1srkA15 VAL 9 HB 0.04 0.04 -0.17 -0.04 2.12 1.99 1srkA15 VAL 9 HG13 0.05 0.02 -0.11 -0.04 0.97 0.89 1srkA15 VAL 9 HG23 0.05 0.00 -0.34 -0.04 0.95 0.62 1srkA15 CYS 10 H 0.17 0.56 -0.03 -0.55 8.50 8.64 1srkA15 CYS 10 HA 0.12 -0.00 0.39 -0.75 4.58 4.33 1srkA15 CYS 10 HB2 0.17 0.15 0.11 -0.04 2.97 3.36 1srkA15 CYS 10 HB3 0.18 -0.29 -0.01 -0.04 2.97 2.81 1srkA15 ARG 11 H 0.07 0.07 0.16 -0.55 8.46 8.21 1srkA15 ARG 11 HA 0.03 0.18 0.46 -0.75 4.34 4.25 1srkA15 ARG 11 HB2 0.01 0.04 0.03 -0.04 1.90 1.94 1srkA15 ARG 11 HG2 0.03 -0.10 0.12 -0.04 1.67 1.68 1srkA15 ARG 11 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 1srkA15 ARG 11 HB3 0.03 0.01 0.10 -0.04 1.80 1.90 1srkA15 ARG 11 HG3 -0.01 0.05 -0.09 -0.04 1.67 1.57 1srkA15 ARG 11 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1srkA15 ILE 12 H -0.02 -0.09 -0.10 -0.55 8.25 7.50 1srkA15 ILE 12 HA -0.13 0.16 0.60 -0.75 4.18 4.06 1srkA15 ILE 12 HB -0.95 -0.11 0.14 -0.04 1.89 0.92 1srkA15 ILE 12 HG12 -0.07 -0.13 0.07 -0.04 1.49 1.31 1srkA15 ILE 12 HG23 -0.54 0.02 -0.02 -0.04 0.93 0.35 1srkA15 ILE 12 HD13 -0.07 0.02 -0.04 -0.04 0.88 0.74 1srkA15 ILE 12 HG13 -0.14 0.09 0.07 -0.04 1.21 1.19 1srkA15 CYS 13 H 0.01 -0.12 -0.18 -0.55 8.50 7.66 1srkA15 CYS 13 HA 0.02 0.30 0.84 -0.75 4.58 4.98 1srkA15 CYS 13 HB2 0.15 0.06 0.13 -0.04 2.97 3.27 1srkA15 CYS 13 HB3 0.30 0.07 0.02 -0.04 2.97 3.31 1srkA15 LEU 14 H 0.11 0.02 0.11 -0.55 8.37 8.06 1srkA15 LEU 14 HA 0.06 0.31 0.38 -0.75 4.35 4.34 1srkA15 LEU 14 HB2 0.03 -0.06 -0.05 -0.04 1.64 1.53 1srkA15 LEU 14 HG 0.03 0.20 -0.40 -0.04 1.64 1.42 1srkA15 LEU 14 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1srkA15 LEU 14 HD23 0.02 -0.01 0.04 -0.04 0.89 0.91 1srkA15 LEU 14 HB3 0.02 -0.03 0.17 -0.04 1.64 1.76 1srkA15 SER 15 H 0.11 0.03 0.11 -0.55 8.46 8.16 1srkA15 SER 15 HA -0.07 0.16 0.68 -0.75 4.49 4.51 1srkA15 SER 15 HB2 0.07 -0.06 0.12 -0.04 3.95 4.04 1srkA15 SER 15 HB3 -0.30 0.11 -0.01 -0.04 3.93 3.69 1srkA15 ALA 16 H -0.13 0.18 0.21 -0.55 8.40 8.11 1srkA15 ALA 16 HA 0.10 0.21 0.85 -0.75 4.34 4.75 1srkA15 ALA 16 HB3 -0.04 0.03 -0.04 -0.04 1.41 1.32 1srkA15 PHE 17 H 0.31 0.85 0.27 -0.55 8.34 9.21 1srkA15 PHE 17 HA 0.03 0.19 0.94 -0.75 4.62 5.02 1srkA15 PHE 17 HB2 0.08 -0.01 -0.05 -0.04 3.15 3.13 1srkA15 PHE 17 HD2 -0.03 0.02 -0.19 -0.04 7.28 7.05 1srkA15 PHE 17 HE2 -0.30 -0.01 -0.10 -0.04 7.38 6.93 1srkA15 PHE 17 HZ -0.53 0.01 -0.08 -0.04 7.32 6.68 1srkA15 PHE 17 HB3 0.05 -0.15 0.05 -0.04 3.06 2.97 1srkA15 THR 18 H 0.16 0.15 0.15 -0.55 8.28 8.20 1srkA15 THR 18 HA 0.11 0.49 0.63 -0.75 4.39 4.86 1srkA15 THR 18 HB 0.09 -0.10 -0.03 -0.04 4.32 4.24 1srkA15 THR 18 HG23 0.04 -0.00 -0.00 -0.04 1.22 1.21 1srkA15 THR 19 H 0.25 0.06 -0.12 -0.55 8.28 7.92 1srkA15 THR 19 HA 0.38 0.29 0.83 -0.75 4.39 5.13 1srkA15 THR 19 HB 0.01 -0.10 0.09 -0.04 4.32 4.27 1srkA15 THR 19 HG23 0.13 0.03 -0.11 -0.04 1.22 1.22 1srkA15 LYS 20 H -0.60 0.27 0.16 -0.55 8.42 7.70 1srkA15 LYS 20 HA -0.40 0.09 0.37 -0.75 4.32 3.64 1srkA15 LYS 20 HB2 -0.31 0.00 0.12 -0.04 1.87 1.64 1srkA15 LYS 20 HG2 -0.47 0.03 0.04 -0.04 1.46 1.01 1srkA15 LYS 20 HD2 -0.21 0.01 0.03 -0.04 1.69 1.48 1srkA15 LYS 20 HE2 -0.10 0.01 0.01 -0.04 2.99 2.86 1srkA15 LYS 20 HB3 -0.24 0.06 -0.00 -0.04 1.79 1.57 1srkA15 LYS 20 HG3 -1.22 -0.01 0.08 -0.04 1.46 0.27 1srkA15 LYS 20 HD3 -0.17 0.02 0.01 -0.04 1.68 1.50 1srkA15 LYS 20 HE3 -0.05 0.03 0.00 -0.04 2.99 2.94 1srkA15 ALA 21 H -0.12 0.05 -0.30 -0.55 8.40 7.48 1srkA15 ALA 21 HA -0.07 0.12 0.34 -0.75 4.34 3.98 1srkA15 ALA 21 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 1srkA15 ASN 22 H -0.01 0.14 -0.28 -0.55 8.53 7.84 1srkA15 ASN 22 HA -0.00 0.12 0.47 -0.75 4.76 4.60 1srkA15 ASN 22 HB2 0.21 -0.00 0.14 -0.04 2.88 3.18 1srkA15 ASN 22 HD21 0.16 -0.26 0.10 -0.04 7.03 6.98 1srkA15 ASN 22 HD22 0.10 0.11 0.01 -0.04 7.74 7.92 1srkA15 ASN 22 HB3 0.38 0.05 -0.01 -0.04 2.79 3.18 1srkA15 CYS 23 H -0.15 0.40 -0.10 -0.55 8.50 8.10 1srkA15 CYS 23 HA -0.75 0.04 0.34 -0.75 4.58 3.45 1srkA15 CYS 23 HB2 -0.11 0.01 -0.05 -0.04 2.97 2.79 1srkA15 CYS 23 HB3 -0.18 0.04 0.10 -0.04 2.97 2.89 1srkA15 ALA 24 H -0.14 0.73 -0.19 -0.55 8.40 8.26 1srkA15 ALA 24 HA -0.08 0.01 0.38 -0.75 4.34 3.90 1srkA15 ALA 24 HB3 -0.07 0.05 0.07 -0.04 1.41 1.41 1srkA15 ARG 25 H -0.09 0.34 -0.13 -0.55 8.46 8.03 1srkA15 ARG 25 HA -0.05 0.06 0.45 -0.75 4.34 4.05 1srkA15 ARG 25 HB2 -0.02 -0.01 0.07 -0.04 1.90 1.89 1srkA15 ARG 25 HG2 -0.05 0.09 0.24 -0.04 1.67 1.91 1srkA15 ARG 25 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 1srkA15 ARG 25 HB3 -0.03 0.00 0.12 -0.04 1.80 1.85 1srkA15 ARG 25 HG3 -0.02 0.04 0.01 -0.04 1.67 1.66 1srkA15 ARG 25 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 1srkA15 HIS 26 H -0.13 0.41 -0.25 -0.55 8.41 7.89 1srkA15 HIS 26 HA -0.11 0.03 0.42 -0.75 4.63 4.22 1srkA15 HIS 26 HB2 -0.56 0.01 0.05 -0.04 3.26 2.72 1srkA15 HIS 26 HD2 -0.04 -0.00 -0.16 -0.04 6.97 6.72 1srkA15 HIS 26 HE1 0.10 0.01 -0.01 -0.04 7.75 7.80 1srkA15 HIS 26 HB3 -0.62 0.08 0.13 -0.04 3.20 2.74 1srkA15 LEU 27 H -0.09 0.72 -0.09 -0.55 8.37 8.37 1srkA15 LEU 27 HA 0.01 -0.08 0.38 -0.75 4.35 3.90 1srkA15 LEU 27 HB2 -0.01 0.09 0.14 -0.04 1.64 1.82 1srkA15 LEU 27 HG 0.01 0.02 -0.13 -0.04 1.64 1.50 1srkA15 LEU 27 HD13 0.09 -0.03 0.08 -0.04 0.93 1.03 1srkA15 LEU 27 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1srkA15 LEU 27 HB3 -0.04 0.12 0.10 -0.04 1.64 1.78 1srkA15 LYS 28 H -0.11 0.33 -0.40 -0.55 8.42 7.68 1srkA15 LYS 28 HA -0.05 0.03 0.35 -0.75 4.32 3.89 1srkA15 LYS 28 HB2 -0.05 -0.07 0.05 -0.04 1.87 1.76 1srkA15 LYS 28 HG2 -0.09 0.41 0.08 -0.04 1.46 1.82 1srkA15 LYS 28 HD2 -0.04 -0.06 -0.04 -0.04 1.69 1.50 1srkA15 LYS 28 HE2 -0.05 0.09 0.05 -0.04 2.99 3.05 1srkA15 LYS 28 HB3 -0.06 0.02 0.08 -0.04 1.79 1.79 1srkA15 LYS 28 HG3 -0.10 0.01 -0.20 -0.04 1.46 1.13 1srkA15 LYS 28 HD3 -0.05 -0.04 0.02 -0.04 1.68 1.58 1srkA15 LYS 28 HE3 -0.05 -0.01 -0.06 -0.04 2.99 2.83 1srkA15 VAL 29 H -0.28 0.45 -0.30 -0.55 8.24 7.56 1srkA15 VAL 29 HA -0.15 0.29 0.45 -0.75 4.13 3.97 1srkA15 VAL 29 HB -0.25 -0.08 0.10 -0.04 2.12 1.86 1srkA15 VAL 29 HG13 -0.21 -0.03 0.12 -0.04 0.97 0.81 1srkA15 VAL 29 HG23 -0.92 -0.06 -0.02 -0.04 0.95 -0.09 1srkA15 HIS 30 H -0.23 0.35 -0.45 -0.55 8.41 7.53 1srkA15 HIS 30 HA -0.04 0.07 0.43 -0.75 4.63 4.34 1srkA15 HIS 30 HB2 -0.05 0.14 0.16 -0.04 3.26 3.47 1srkA15 HIS 30 HD2 -0.06 0.07 0.09 -0.04 6.97 7.02 1srkA15 HIS 30 HE1 0.10 -0.01 -0.05 -0.04 7.75 7.74 1srkA15 HIS 30 HB3 -0.02 -0.02 0.20 -0.04 3.20 3.32 1srkA15 THR 31 H -0.03 0.45 -1.03 -0.55 8.28 7.12 1srkA15 THR 31 HA 0.01 -0.01 0.34 -0.75 4.39 3.97 1srkA15 THR 31 HB 0.02 0.21 0.19 -0.04 4.32 4.69 1srkA15 THR 31 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.04 1srkA15 ASP 32 H -0.04 0.86 0.21 -0.55 8.40 8.88 1srkA15 ASP 32 HA -0.02 0.04 0.70 -0.75 4.63 4.59 1srkA15 ASP 32 HB2 -0.03 -0.05 0.07 -0.04 2.71 2.67 1srkA15 ASP 32 HB3 -0.05 -0.02 -0.06 -0.04 2.70 2.53 1srkA15 THR 33 H -0.02 0.14 0.21 -0.55 8.28 8.05 1srkA15 THR 33 HA -0.03 0.12 0.58 -0.75 4.39 4.31 1srkA15 THR 33 HB -0.01 -0.06 -0.06 -0.04 4.32 4.15 1srkA15 THR 33 HG23 -0.01 0.03 0.00 -0.04 1.22 1.20 1srkA15 LEU 34 H -0.03 0.17 0.11 -0.55 8.37 8.08 1srkA15 LEU 34 HA -0.02 0.14 0.52 -0.75 4.35 4.23 1srkA15 LEU 34 HB2 -0.02 -0.02 0.18 -0.04 1.64 1.74 1srkA15 LEU 34 HG -0.06 0.05 0.10 -0.04 1.64 1.69 1srkA15 LEU 34 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.91 1srkA15 LEU 34 HD23 -0.04 0.02 -0.04 -0.04 0.89 0.79 1srkA15 LEU 34 HB3 -0.01 -0.01 0.20 -0.04 1.64 1.78 1srkA15 SER 35 H -0.01 0.71 -0.85 -0.55 8.46 7.75 1srkA15 SER 35 HA -0.01 0.14 0.31 -0.75 4.49 4.18 1srkA15 SER 35 HB2 -0.01 0.12 -0.25 -0.04 3.95 3.78 1srkA15 SER 35 HB3 -0.01 -0.03 -0.14 -0.04 3.93 3.70