============================================================================= 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 -8.383 -2.210 3.821 -99.200 -91.000 PHE 17 1.000 -1.920 -2.976 -3.366 -99.200 -91.000 HIS 26 0.900 2.625 -2.465 -2.821 -99.200 -91.000 HIS 30 0.900 7.183 0.225 -1.735 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1srkA8 GLY 1 HA2 0.01 -0.02 0.21 -0.51 4.01 3.70 1srkA8 GLY 1 HA3 0.01 -0.03 0.15 -0.51 4.01 3.63 1srkA8 SER 2 H 0.03 0.30 0.08 -0.55 8.46 8.32 1srkA8 SER 2 HA 0.06 0.06 0.51 -0.75 4.49 4.37 1srkA8 SER 2 HB2 0.03 0.21 -0.11 -0.04 3.95 4.04 1srkA8 SER 2 HB3 0.04 -0.03 -0.05 -0.04 3.93 3.85 1srkA8 SER 3 H 0.17 0.27 0.13 -0.55 8.46 8.48 1srkA8 SER 3 HA 0.06 0.00 0.56 -0.75 4.49 4.36 1srkA8 SER 3 HB2 0.03 0.04 0.07 -0.04 3.95 4.05 1srkA8 SER 3 HB3 0.04 0.15 -0.04 -0.04 3.93 4.04 1srkA8 GLY 4 H 0.01 0.08 0.12 -0.55 8.43 8.09 1srkA8 GLY 4 HA2 -0.21 0.15 0.32 -0.51 4.01 3.76 1srkA8 GLY 4 HA3 -0.11 -0.07 0.16 -0.51 4.01 3.49 1srkA8 LYS 5 H -1.01 1.02 0.48 -0.55 8.42 8.36 1srkA8 LYS 5 HA -0.22 0.01 0.48 -0.75 4.32 3.83 1srkA8 LYS 5 HB2 -0.05 0.16 -0.21 -0.04 1.87 1.74 1srkA8 LYS 5 HG2 -0.01 -0.07 0.14 -0.04 1.46 1.48 1srkA8 LYS 5 HD2 0.09 0.03 0.00 -0.04 1.69 1.78 1srkA8 LYS 5 HE2 0.06 -0.02 0.03 -0.04 2.99 3.02 1srkA8 LYS 5 HB3 -0.09 -0.00 0.07 -0.04 1.79 1.73 1srkA8 LYS 5 HG3 -0.03 0.01 0.14 -0.04 1.46 1.54 1srkA8 LYS 5 HD3 0.20 0.00 0.00 -0.04 1.68 1.84 1srkA8 LYS 5 HE3 0.03 -0.01 0.03 -0.04 2.99 3.01 1srkA8 ARG 6 H -0.13 0.13 0.14 -0.55 8.46 8.04 1srkA8 ARG 6 HA -0.15 0.10 0.47 -0.75 4.34 4.01 1srkA8 ARG 6 HB2 -0.07 -0.01 0.08 -0.04 1.90 1.85 1srkA8 ARG 6 HG2 -0.03 0.02 -0.03 -0.04 1.67 1.59 1srkA8 ARG 6 HD2 -0.06 0.00 -0.04 -0.04 3.22 3.08 1srkA8 ARG 6 HB3 -0.03 0.04 0.07 -0.04 1.80 1.84 1srkA8 ARG 6 HG3 -0.02 0.00 -0.11 -0.04 1.67 1.50 1srkA8 ARG 6 HD3 -0.07 -0.02 -0.05 -0.04 3.22 3.04 1srkA8 PRO 7 HA 0.10 0.08 0.35 -0.51 4.44 4.46 1srkA8 PRO 7 HB2 0.14 0.05 0.17 -0.04 2.28 2.59 1srkA8 PRO 7 HG2 0.41 0.08 -0.14 -0.04 2.03 2.34 1srkA8 PRO 7 HD2 0.01 -0.05 -0.15 -0.04 3.68 3.45 1srkA8 PRO 7 HB3 0.09 0.02 0.10 -0.04 2.02 2.19 1srkA8 PRO 7 HG3 0.15 0.04 0.02 -0.04 2.03 2.20 1srkA8 PRO 7 HD3 0.04 0.08 0.11 -0.04 3.65 3.85 1srkA8 PHE 8 H 0.27 0.34 -1.14 -0.55 8.34 7.26 1srkA8 PHE 8 HA 0.04 0.14 0.62 -0.75 4.62 4.66 1srkA8 PHE 8 HB2 0.08 0.58 0.18 -0.04 3.15 3.95 1srkA8 PHE 8 HD2 0.03 -0.26 -0.60 -0.04 7.28 6.41 1srkA8 PHE 8 HE2 0.02 -0.20 -0.00 -0.04 7.38 7.15 1srkA8 PHE 8 HZ 0.01 0.13 0.08 -0.04 7.32 7.49 1srkA8 PHE 8 HB3 0.06 -0.16 0.04 -0.04 3.06 2.95 1srkA8 VAL 9 H 0.15 0.29 -0.63 -0.55 8.24 7.50 1srkA8 VAL 9 HA 0.16 0.07 0.49 -0.75 4.13 4.10 1srkA8 VAL 9 HB 0.08 -0.04 -0.07 -0.04 2.12 2.05 1srkA8 VAL 9 HG13 0.06 0.03 -0.16 -0.04 0.97 0.85 1srkA8 VAL 9 HG23 0.06 -0.01 -0.32 -0.04 0.95 0.64 1srkA8 CYS 10 H 0.15 0.49 0.05 -0.55 8.50 8.65 1srkA8 CYS 10 HA 0.11 0.03 0.37 -0.75 4.58 4.33 1srkA8 CYS 10 HB2 0.13 0.15 0.12 -0.04 2.97 3.32 1srkA8 CYS 10 HB3 0.17 -0.29 -0.01 -0.04 2.97 2.79 1srkA8 ARG 11 H 0.07 0.08 0.13 -0.55 8.46 8.19 1srkA8 ARG 11 HA 0.02 0.16 0.39 -0.75 4.34 4.16 1srkA8 ARG 11 HB2 0.00 -0.08 0.01 -0.04 1.90 1.78 1srkA8 ARG 11 HG2 0.01 0.08 0.02 -0.04 1.67 1.74 1srkA8 ARG 11 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 1srkA8 ARG 11 HB3 -0.00 0.04 -0.02 -0.04 1.80 1.78 1srkA8 ARG 11 HG3 0.02 -0.05 0.08 -0.04 1.67 1.68 1srkA8 ARG 11 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.19 1srkA8 ILE 12 H 0.00 -0.07 -0.10 -0.55 8.25 7.54 1srkA8 ILE 12 HA -0.12 0.17 0.57 -0.75 4.18 4.04 1srkA8 ILE 12 HB -0.90 -0.11 0.10 -0.04 1.89 0.94 1srkA8 ILE 12 HG12 -0.06 -0.10 0.04 -0.04 1.49 1.33 1srkA8 ILE 12 HG23 -0.56 0.01 -0.03 -0.04 0.93 0.32 1srkA8 ILE 12 HD13 -0.08 0.02 -0.05 -0.04 0.88 0.73 1srkA8 ILE 12 HG13 -0.17 0.02 0.03 -0.04 1.21 1.05 1srkA8 CYS 13 H 0.08 -0.11 -0.21 -0.55 8.50 7.71 1srkA8 CYS 13 HA 0.03 0.32 0.87 -0.75 4.58 5.05 1srkA8 CYS 13 HB2 0.14 0.05 0.13 -0.04 2.97 3.25 1srkA8 CYS 13 HB3 0.27 0.07 -0.00 -0.04 2.97 3.27 1srkA8 LEU 14 H 0.11 0.02 0.10 -0.55 8.37 8.05 1srkA8 LEU 14 HA 0.06 0.30 0.40 -0.75 4.35 4.36 1srkA8 LEU 14 HB2 0.03 -0.06 -0.05 -0.04 1.64 1.53 1srkA8 LEU 14 HG 0.03 0.16 -0.41 -0.04 1.64 1.37 1srkA8 LEU 14 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.84 1srkA8 LEU 14 HD23 0.03 0.01 0.04 -0.04 0.89 0.94 1srkA8 LEU 14 HB3 0.03 -0.04 0.17 -0.04 1.64 1.76 1srkA8 SER 15 H 0.11 0.03 0.11 -0.55 8.46 8.15 1srkA8 SER 15 HA -0.06 0.14 0.66 -0.75 4.49 4.48 1srkA8 SER 15 HB2 0.04 -0.04 0.14 -0.04 3.95 4.05 1srkA8 SER 15 HB3 -0.25 0.10 0.02 -0.04 3.93 3.76 1srkA8 ALA 16 H -0.13 0.17 0.21 -0.55 8.40 8.11 1srkA8 ALA 16 HA 0.12 0.14 0.67 -0.75 4.34 4.52 1srkA8 ALA 16 HB3 -0.02 0.04 0.03 -0.04 1.41 1.42 1srkA8 PHE 17 H 0.29 0.49 0.08 -0.55 8.34 8.65 1srkA8 PHE 17 HA -0.03 0.12 0.87 -0.75 4.62 4.83 1srkA8 PHE 17 HB2 0.07 0.09 -0.01 -0.04 3.15 3.25 1srkA8 PHE 17 HD2 -0.03 0.03 -0.19 -0.04 7.28 7.05 1srkA8 PHE 17 HE2 -0.28 -0.03 -0.08 -0.04 7.38 6.95 1srkA8 PHE 17 HZ -0.42 -0.02 -0.05 -0.04 7.32 6.80 1srkA8 PHE 17 HB3 0.02 -0.15 -0.01 -0.04 3.06 2.88 1srkA8 THR 18 H 0.03 0.12 0.12 -0.55 8.28 8.01 1srkA8 THR 18 HA -0.23 0.21 0.38 -0.75 4.39 3.99 1srkA8 THR 18 HB -0.12 -0.02 -0.04 -0.04 4.32 4.10 1srkA8 THR 18 HG23 -0.07 0.03 -0.02 -0.04 1.22 1.12 1srkA8 THR 19 H 0.05 0.06 0.07 -0.55 8.28 7.91 1srkA8 THR 19 HA 0.10 0.23 0.82 -0.75 4.39 4.79 1srkA8 THR 19 HB 0.10 -0.06 0.02 -0.04 4.32 4.35 1srkA8 THR 19 HG23 0.02 0.02 0.01 -0.04 1.22 1.23 1srkA8 LYS 20 H 0.39 0.21 0.11 -0.55 8.42 8.57 1srkA8 LYS 20 HA 0.14 0.15 0.37 -0.75 4.32 4.22 1srkA8 LYS 20 HB2 0.08 -0.05 0.07 -0.04 1.87 1.93 1srkA8 LYS 20 HG2 -0.28 0.06 0.05 -0.04 1.46 1.25 1srkA8 LYS 20 HD2 0.01 -0.03 0.08 -0.04 1.69 1.70 1srkA8 LYS 20 HE2 -0.14 -0.03 0.06 -0.04 2.99 2.85 1srkA8 LYS 20 HB3 -0.00 0.06 -0.02 -0.04 1.79 1.79 1srkA8 LYS 20 HG3 0.04 -0.01 0.10 -0.04 1.46 1.54 1srkA8 LYS 20 HD3 -0.07 0.02 0.03 -0.04 1.68 1.62 1srkA8 LYS 20 HE3 -0.07 0.14 0.08 -0.04 2.99 3.10 1srkA8 ALA 21 H 0.10 0.03 -0.29 -0.55 8.40 7.70 1srkA8 ALA 21 HA 0.02 0.13 0.33 -0.75 4.34 4.07 1srkA8 ALA 21 HB3 0.04 0.03 0.01 -0.04 1.41 1.45 1srkA8 ASN 22 H 0.08 0.12 -0.32 -0.55 8.53 7.86 1srkA8 ASN 22 HA 0.03 0.11 0.46 -0.75 4.76 4.61 1srkA8 ASN 22 HB2 0.24 0.05 0.06 -0.04 2.88 3.19 1srkA8 ASN 22 HD21 0.08 0.03 -0.00 -0.04 7.03 7.09 1srkA8 ASN 22 HD22 0.10 0.06 -0.01 -0.04 7.74 7.85 1srkA8 ASN 22 HB3 0.40 0.05 -0.02 -0.04 2.79 3.18 1srkA8 CYS 23 H 0.01 0.42 -0.13 -0.55 8.50 8.24 1srkA8 CYS 23 HA -0.82 0.04 0.39 -0.75 4.58 3.44 1srkA8 CYS 23 HB2 0.09 0.10 0.03 -0.04 2.97 3.14 1srkA8 CYS 23 HB3 0.01 -0.01 0.12 -0.04 2.97 3.05 1srkA8 ALA 24 H -0.05 0.82 -0.01 -0.55 8.40 8.61 1srkA8 ALA 24 HA -0.04 0.02 0.37 -0.75 4.34 3.94 1srkA8 ALA 24 HB3 -0.02 0.06 0.04 -0.04 1.41 1.44 1srkA8 ARG 25 H -0.05 0.34 -0.27 -0.55 8.46 7.93 1srkA8 ARG 25 HA -0.04 0.06 0.46 -0.75 4.34 4.07 1srkA8 ARG 25 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.89 1srkA8 ARG 25 HG2 -0.04 0.13 0.22 -0.04 1.67 1.94 1srkA8 ARG 25 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 1srkA8 ARG 25 HB3 -0.01 0.02 0.12 -0.04 1.80 1.89 1srkA8 ARG 25 HG3 -0.01 0.01 -0.09 -0.04 1.67 1.54 1srkA8 ARG 25 HD3 0.02 0.00 -0.00 -0.04 3.22 3.19 1srkA8 HIS 26 H -0.12 0.34 -0.38 -0.55 8.41 7.71 1srkA8 HIS 26 HA -0.11 0.01 0.39 -0.75 4.63 4.16 1srkA8 HIS 26 HB2 -0.71 0.02 0.12 -0.04 3.26 2.65 1srkA8 HIS 26 HD2 -0.00 0.01 -0.10 -0.04 6.97 6.83 1srkA8 HIS 26 HE1 0.07 0.00 -0.01 -0.04 7.75 7.76 1srkA8 HIS 26 HB3 -0.51 0.34 0.21 -0.04 3.20 3.19 1srkA8 LEU 27 H -0.07 0.41 -0.29 -0.55 8.37 7.88 1srkA8 LEU 27 HA -0.05 -0.08 0.35 -0.75 4.35 3.81 1srkA8 LEU 27 HB2 -0.03 0.34 0.13 -0.04 1.64 2.04 1srkA8 LEU 27 HG 0.01 0.02 0.05 -0.04 1.64 1.67 1srkA8 LEU 27 HD13 0.09 -0.05 0.07 -0.04 0.93 1.00 1srkA8 LEU 27 HD23 0.05 -0.03 0.04 -0.04 0.89 0.90 1srkA8 LEU 27 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.53 1srkA8 LYS 28 H -0.11 0.38 -0.51 -0.55 8.42 7.63 1srkA8 LYS 28 HA -0.06 0.05 0.24 -0.75 4.32 3.80 1srkA8 LYS 28 HB2 -0.05 -0.03 -0.01 -0.04 1.87 1.74 1srkA8 LYS 28 HG2 -0.09 0.43 0.14 -0.04 1.46 1.90 1srkA8 LYS 28 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.62 1srkA8 LYS 28 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1srkA8 LYS 28 HB3 -0.05 0.00 0.08 -0.04 1.79 1.79 1srkA8 LYS 28 HG3 -0.09 -0.01 -0.13 -0.04 1.46 1.18 1srkA8 LYS 28 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.57 1srkA8 LYS 28 HE3 -0.04 0.05 -0.04 -0.04 2.99 2.92 1srkA8 VAL 29 H -0.28 0.49 -0.23 -0.55 8.24 7.68 1srkA8 VAL 29 HA -0.14 0.18 0.23 -0.75 4.13 3.66 1srkA8 VAL 29 HB -0.23 -0.07 -0.03 -0.04 2.12 1.74 1srkA8 VAL 29 HG13 -0.15 0.00 0.08 -0.04 0.97 0.87 1srkA8 VAL 29 HG23 -0.90 -0.06 -0.00 -0.04 0.95 -0.05 1srkA8 HIS 30 H -0.30 0.25 -0.29 -0.55 8.41 7.52 1srkA8 HIS 30 HA -0.04 0.08 0.50 -0.75 4.63 4.42 1srkA8 HIS 30 HB2 -0.06 0.06 0.13 -0.04 3.26 3.36 1srkA8 HIS 30 HD2 -0.08 0.01 0.03 -0.04 6.97 6.90 1srkA8 HIS 30 HE1 0.10 -0.00 -0.08 -0.04 7.75 7.73 1srkA8 HIS 30 HB3 -0.02 0.01 -0.01 -0.04 3.20 3.13 1srkA8 THR 31 H 0.04 0.40 -0.01 -0.55 8.28 8.16 1srkA8 THR 31 HA 0.02 0.12 0.59 -0.75 4.39 4.37 1srkA8 THR 31 HB 0.02 -0.06 0.07 -0.04 4.32 4.31 1srkA8 THR 31 HG23 -0.01 0.07 -0.03 -0.04 1.22 1.21 1srkA8 ASP 32 H -0.00 0.32 -0.99 -0.55 8.40 7.18 1srkA8 ASP 32 HA -0.01 -0.02 0.41 -0.75 4.63 4.25 1srkA8 ASP 32 HB2 -0.02 0.11 -0.02 -0.04 2.71 2.73 1srkA8 ASP 32 HB3 -0.04 0.31 0.06 -0.04 2.70 2.99 1srkA8 THR 33 H -0.04 0.31 0.12 -0.55 8.28 8.13 1srkA8 THR 33 HA -0.02 0.10 0.63 -0.75 4.39 4.36 1srkA8 THR 33 HB -0.01 0.13 -0.19 -0.04 4.32 4.22 1srkA8 THR 33 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.01 1srkA8 LEU 34 H -0.02 0.04 0.15 -0.55 8.37 8.00 1srkA8 LEU 34 HA -0.02 0.10 0.58 -0.75 4.35 4.26 1srkA8 LEU 34 HB2 -0.04 -0.04 0.09 -0.04 1.64 1.61 1srkA8 LEU 34 HG -0.02 0.02 -0.12 -0.04 1.64 1.48 1srkA8 LEU 34 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.71 1srkA8 LEU 34 HD23 -0.03 0.07 -0.01 -0.04 0.89 0.88 1srkA8 LEU 34 HB3 -0.08 0.07 -0.09 -0.04 1.64 1.50 1srkA8 SER 35 H -0.01 0.25 0.13 -0.55 8.46 8.28 1srkA8 SER 35 HA -0.00 0.17 0.37 -0.75 4.49 4.28 1srkA8 SER 35 HB2 0.01 0.02 0.07 -0.04 3.95 4.00 1srkA8 SER 35 HB3 0.00 0.16 -0.09 -0.04 3.93 3.96