============================================================================= 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 -8.349 -2.092 3.849 -99.200 -91.000 PHE 17 1.000 -2.087 -2.848 -3.279 -99.200 -91.000 HIS 26 0.900 2.552 -2.614 -2.860 -99.200 -91.000 HIS 30 0.900 7.027 0.092 -1.532 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1srkA10 GLY 1 HA2 0.02 0.01 0.15 -0.51 4.01 3.67 1srkA10 GLY 1 HA3 0.02 0.02 0.22 -0.51 4.01 3.76 1srkA10 SER 2 H 0.02 0.23 0.05 -0.55 8.46 8.22 1srkA10 SER 2 HA 0.05 0.06 0.45 -0.75 4.49 4.30 1srkA10 SER 2 HB2 0.02 0.06 0.20 -0.04 3.95 4.19 1srkA10 SER 2 HB3 0.04 -0.12 0.24 -0.04 3.93 4.05 1srkA10 SER 3 H 0.04 0.78 -0.42 -0.55 8.46 8.31 1srkA10 SER 3 HA 0.00 0.10 0.46 -0.75 4.49 4.30 1srkA10 SER 3 HB2 0.01 0.01 0.13 -0.04 3.95 4.06 1srkA10 SER 3 HB3 0.01 -0.03 0.00 -0.04 3.93 3.88 1srkA10 GLY 4 H 0.00 0.48 -0.45 -0.55 8.43 7.91 1srkA10 GLY 4 HA2 -0.02 -0.10 0.40 -0.51 4.01 3.77 1srkA10 GLY 4 HA3 -0.14 -0.09 -0.05 -0.51 4.01 3.21 1srkA10 LYS 5 H -1.13 0.01 0.26 -0.55 8.42 7.00 1srkA10 LYS 5 HA -0.23 0.17 0.80 -0.75 4.32 4.30 1srkA10 LYS 5 HB2 -0.01 0.07 0.11 -0.04 1.87 2.00 1srkA10 LYS 5 HG2 -0.04 -0.24 0.22 -0.04 1.46 1.35 1srkA10 LYS 5 HD2 0.06 0.03 0.05 -0.04 1.69 1.79 1srkA10 LYS 5 HE2 0.03 -0.03 0.06 -0.04 2.99 3.01 1srkA10 LYS 5 HB3 0.01 -0.01 0.10 -0.04 1.79 1.85 1srkA10 LYS 5 HG3 -0.04 0.06 0.12 -0.04 1.46 1.56 1srkA10 LYS 5 HD3 0.12 0.00 0.05 -0.04 1.68 1.81 1srkA10 LYS 5 HE3 0.01 0.01 0.04 -0.04 2.99 3.02 1srkA10 ARG 6 H -0.13 0.10 0.16 -0.55 8.46 8.04 1srkA10 ARG 6 HA -0.14 0.14 0.51 -0.75 4.34 4.10 1srkA10 ARG 6 HB2 -0.07 0.01 0.07 -0.04 1.90 1.87 1srkA10 ARG 6 HG2 -0.02 0.00 -0.03 -0.04 1.67 1.57 1srkA10 ARG 6 HD2 -0.04 -0.00 0.03 -0.04 3.22 3.16 1srkA10 ARG 6 HB3 -0.03 0.01 0.10 -0.04 1.80 1.84 1srkA10 ARG 6 HG3 -0.01 -0.00 -0.23 -0.04 1.67 1.38 1srkA10 ARG 6 HD3 -0.05 0.00 -0.04 -0.04 3.22 3.09 1srkA10 PRO 7 HA 0.11 0.09 0.36 -0.51 4.44 4.48 1srkA10 PRO 7 HB2 0.14 0.05 0.18 -0.04 2.28 2.60 1srkA10 PRO 7 HG2 0.41 0.06 -0.12 -0.04 2.03 2.34 1srkA10 PRO 7 HD2 0.01 -0.05 0.00 -0.04 3.68 3.61 1srkA10 PRO 7 HB3 0.09 0.02 0.11 -0.04 2.02 2.21 1srkA10 PRO 7 HG3 0.15 0.04 0.04 -0.04 2.03 2.22 1srkA10 PRO 7 HD3 0.04 0.10 0.14 -0.04 3.65 3.89 1srkA10 PHE 8 H 0.28 0.38 -1.11 -0.55 8.34 7.34 1srkA10 PHE 8 HA 0.04 0.13 0.59 -0.75 4.62 4.62 1srkA10 PHE 8 HB2 0.09 0.63 0.11 -0.04 3.15 3.94 1srkA10 PHE 8 HD2 0.03 -0.23 -0.65 -0.04 7.28 6.39 1srkA10 PHE 8 HE2 0.02 -0.16 0.05 -0.04 7.38 7.25 1srkA10 PHE 8 HZ 0.01 0.05 0.07 -0.04 7.32 7.42 1srkA10 PHE 8 HB3 0.06 -0.16 -0.01 -0.04 3.06 2.91 1srkA10 VAL 9 H 0.15 0.28 -0.61 -0.55 8.24 7.51 1srkA10 VAL 9 HA 0.17 0.12 0.50 -0.75 4.13 4.16 1srkA10 VAL 9 HB 0.08 -0.04 -0.07 -0.04 2.12 2.05 1srkA10 VAL 9 HG13 0.06 0.03 -0.16 -0.04 0.97 0.86 1srkA10 VAL 9 HG23 0.06 -0.01 -0.33 -0.04 0.95 0.64 1srkA10 CYS 10 H 0.17 0.54 0.09 -0.55 8.50 8.75 1srkA10 CYS 10 HA 0.10 0.03 0.39 -0.75 4.58 4.33 1srkA10 CYS 10 HB2 0.15 0.16 0.13 -0.04 2.97 3.36 1srkA10 CYS 10 HB3 0.18 -0.30 0.04 -0.04 2.97 2.85 1srkA10 ARG 11 H 0.05 0.09 0.14 -0.55 8.46 8.19 1srkA10 ARG 11 HA 0.01 0.15 0.37 -0.75 4.34 4.12 1srkA10 ARG 11 HB2 -0.01 -0.07 0.01 -0.04 1.90 1.80 1srkA10 ARG 11 HG2 -0.00 0.07 0.02 -0.04 1.67 1.72 1srkA10 ARG 11 HD2 -0.02 -0.00 -0.00 -0.04 3.22 3.16 1srkA10 ARG 11 HB3 -0.01 0.04 -0.01 -0.04 1.80 1.78 1srkA10 ARG 11 HG3 0.01 -0.04 0.09 -0.04 1.67 1.68 1srkA10 ARG 11 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 1srkA10 ILE 12 H -0.01 -0.07 -0.12 -0.55 8.25 7.50 1srkA10 ILE 12 HA -0.13 0.16 0.57 -0.75 4.18 4.02 1srkA10 ILE 12 HB -0.80 -0.10 0.11 -0.04 1.89 1.06 1srkA10 ILE 12 HG12 -0.06 -0.12 0.05 -0.04 1.49 1.31 1srkA10 ILE 12 HG23 -0.68 0.02 0.01 -0.04 0.93 0.24 1srkA10 ILE 12 HD13 -0.08 0.03 -0.04 -0.04 0.88 0.74 1srkA10 ILE 12 HG13 -0.14 0.07 0.05 -0.04 1.21 1.14 1srkA10 CYS 13 H 0.07 -0.11 -0.23 -0.55 8.50 7.68 1srkA10 CYS 13 HA 0.03 0.31 0.91 -0.75 4.58 5.08 1srkA10 CYS 13 HB2 0.16 0.05 0.13 -0.04 2.97 3.27 1srkA10 CYS 13 HB3 0.32 0.07 -0.01 -0.04 2.97 3.32 1srkA10 LEU 14 H 0.12 0.02 0.10 -0.55 8.37 8.06 1srkA10 LEU 14 HA 0.06 0.29 0.40 -0.75 4.35 4.34 1srkA10 LEU 14 HB2 0.04 -0.06 -0.05 -0.04 1.64 1.53 1srkA10 LEU 14 HG 0.03 0.22 -0.40 -0.04 1.64 1.46 1srkA10 LEU 14 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.84 1srkA10 LEU 14 HD23 0.03 -0.01 0.04 -0.04 0.89 0.91 1srkA10 LEU 14 HB3 0.03 -0.04 0.17 -0.04 1.64 1.76 1srkA10 SER 15 H 0.12 0.03 0.13 -0.55 8.46 8.20 1srkA10 SER 15 HA -0.06 0.15 0.71 -0.75 4.49 4.54 1srkA10 SER 15 HB2 0.12 -0.05 0.14 -0.04 3.95 4.12 1srkA10 SER 15 HB3 -0.25 0.11 0.02 -0.04 3.93 3.77 1srkA10 ALA 16 H -0.14 0.16 0.20 -0.55 8.40 8.08 1srkA10 ALA 16 HA 0.10 0.10 0.57 -0.75 4.34 4.36 1srkA10 ALA 16 HB3 -0.04 0.04 0.03 -0.04 1.41 1.39 1srkA10 PHE 17 H 0.25 0.40 0.03 -0.55 8.34 8.47 1srkA10 PHE 17 HA -0.03 0.11 0.80 -0.75 4.62 4.76 1srkA10 PHE 17 HB2 0.08 0.11 -0.05 -0.04 3.15 3.24 1srkA10 PHE 17 HD2 -0.03 0.05 -0.19 -0.04 7.28 7.07 1srkA10 PHE 17 HE2 -0.27 -0.04 -0.09 -0.04 7.38 6.94 1srkA10 PHE 17 HZ -0.51 -0.01 -0.06 -0.04 7.32 6.69 1srkA10 PHE 17 HB3 0.02 -0.15 0.01 -0.04 3.06 2.91 1srkA10 THR 18 H 0.07 0.07 0.11 -0.55 8.28 7.98 1srkA10 THR 18 HA -0.23 0.30 0.40 -0.75 4.39 4.12 1srkA10 THR 18 HB -0.10 0.11 -0.05 -0.04 4.32 4.24 1srkA10 THR 18 HG23 -0.07 0.00 -0.03 -0.04 1.22 1.09 1srkA10 THR 19 H 0.06 0.04 0.11 -0.55 8.28 7.94 1srkA10 THR 19 HA 0.12 0.16 0.83 -0.75 4.39 4.75 1srkA10 THR 19 HB 0.10 -0.09 0.11 -0.04 4.32 4.40 1srkA10 THR 19 HG23 0.02 0.02 0.09 -0.04 1.22 1.32 1srkA10 LYS 20 H 0.37 0.21 0.17 -0.55 8.42 8.63 1srkA10 LYS 20 HA 0.13 0.16 0.36 -0.75 4.32 4.21 1srkA10 LYS 20 HB2 0.06 -0.02 0.08 -0.04 1.87 1.95 1srkA10 LYS 20 HG2 -0.38 0.06 0.03 -0.04 1.46 1.13 1srkA10 LYS 20 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 1srkA10 LYS 20 HE2 -0.36 0.03 -0.01 -0.04 2.99 2.60 1srkA10 LYS 20 HB3 -0.03 0.05 -0.01 -0.04 1.79 1.76 1srkA10 LYS 20 HG3 0.02 -0.02 0.09 -0.04 1.46 1.51 1srkA10 LYS 20 HD3 -0.11 0.02 -0.01 -0.04 1.68 1.54 1srkA10 LYS 20 HE3 -0.19 0.00 0.00 -0.04 2.99 2.76 1srkA10 ALA 21 H 0.09 0.06 -0.24 -0.55 8.40 7.76 1srkA10 ALA 21 HA 0.01 0.12 0.36 -0.75 4.34 4.07 1srkA10 ALA 21 HB3 0.04 0.03 0.04 -0.04 1.41 1.48 1srkA10 ASN 22 H 0.07 0.17 -0.32 -0.55 8.53 7.89 1srkA10 ASN 22 HA 0.02 0.08 0.42 -0.75 4.76 4.52 1srkA10 ASN 22 HB2 0.19 0.12 0.09 -0.04 2.88 3.24 1srkA10 ASN 22 HD21 0.08 0.04 0.02 -0.04 7.03 7.13 1srkA10 ASN 22 HD22 0.10 0.04 0.02 -0.04 7.74 7.85 1srkA10 ASN 22 HB3 0.34 0.05 0.01 -0.04 2.79 3.14 1srkA10 CYS 23 H -0.09 0.30 -0.22 -0.55 8.50 7.94 1srkA10 CYS 23 HA -0.76 0.04 0.37 -0.75 4.58 3.48 1srkA10 CYS 23 HB2 -0.09 0.10 0.03 -0.04 2.97 2.96 1srkA10 CYS 23 HB3 -0.06 0.09 0.10 -0.04 2.97 3.06 1srkA10 ALA 24 H -0.06 0.61 -0.16 -0.55 8.40 8.24 1srkA10 ALA 24 HA -0.04 0.03 0.38 -0.75 4.34 3.96 1srkA10 ALA 24 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 1srkA10 ARG 25 H -0.04 0.48 -0.11 -0.55 8.46 8.24 1srkA10 ARG 25 HA -0.03 0.06 0.47 -0.75 4.34 4.09 1srkA10 ARG 25 HB2 -0.00 -0.02 0.07 -0.04 1.90 1.90 1srkA10 ARG 25 HG2 -0.02 0.11 0.25 -0.04 1.67 1.97 1srkA10 ARG 25 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 1srkA10 ARG 25 HB3 -0.01 -0.01 0.11 -0.04 1.80 1.86 1srkA10 ARG 25 HG3 0.01 0.05 -0.01 -0.04 1.67 1.68 1srkA10 ARG 25 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.16 1srkA10 HIS 26 H -0.07 0.44 -0.28 -0.55 8.41 7.96 1srkA10 HIS 26 HA -0.07 -0.01 0.39 -0.75 4.63 4.18 1srkA10 HIS 26 HB2 -0.44 0.01 0.08 -0.04 3.26 2.87 1srkA10 HIS 26 HD2 -0.03 0.03 -0.11 -0.04 6.97 6.81 1srkA10 HIS 26 HE1 0.07 0.00 -0.00 -0.04 7.75 7.78 1srkA10 HIS 26 HB3 -0.46 0.15 0.19 -0.04 3.20 3.04 1srkA10 LEU 27 H -0.05 0.56 -0.25 -0.55 8.37 8.08 1srkA10 LEU 27 HA -0.03 -0.06 0.35 -0.75 4.35 3.85 1srkA10 LEU 27 HB2 0.00 0.07 0.14 -0.04 1.64 1.82 1srkA10 LEU 27 HG 0.01 0.00 -0.19 -0.04 1.64 1.42 1srkA10 LEU 27 HD13 0.08 -0.02 0.04 -0.04 0.93 0.99 1srkA10 LEU 27 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 1srkA10 LEU 27 HB3 -0.03 0.15 0.07 -0.04 1.64 1.80 1srkA10 LYS 28 H -0.09 0.35 -0.40 -0.55 8.42 7.72 1srkA10 LYS 28 HA -0.05 0.07 0.24 -0.75 4.32 3.82 1srkA10 LYS 28 HB2 -0.04 -0.02 0.01 -0.04 1.87 1.77 1srkA10 LYS 28 HG2 -0.08 0.45 0.10 -0.04 1.46 1.90 1srkA10 LYS 28 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.55 1srkA10 LYS 28 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.88 1srkA10 LYS 28 HB3 -0.04 0.02 0.06 -0.04 1.79 1.78 1srkA10 LYS 28 HG3 -0.07 -0.08 -0.17 -0.04 1.46 1.10 1srkA10 LYS 28 HD3 -0.03 -0.02 0.05 -0.04 1.68 1.64 1srkA10 LYS 28 HE3 -0.02 0.10 0.03 -0.04 2.99 3.06 1srkA10 VAL 29 H -0.28 0.58 -0.40 -0.55 8.24 7.59 1srkA10 VAL 29 HA -0.14 -0.11 0.47 -0.75 4.13 3.60 1srkA10 VAL 29 HB -0.24 0.01 0.11 -0.04 2.12 1.96 1srkA10 VAL 29 HG13 -0.18 -0.01 0.10 -0.04 0.97 0.84 1srkA10 VAL 29 HG23 -0.91 0.06 0.00 -0.04 0.95 0.05 1srkA10 HIS 30 H -0.27 0.45 -0.25 -0.55 8.41 7.80 1srkA10 HIS 30 HA -0.04 0.08 0.42 -0.75 4.63 4.34 1srkA10 HIS 30 HB2 -0.06 0.15 0.13 -0.04 3.26 3.45 1srkA10 HIS 30 HD2 -0.07 0.03 0.06 -0.04 6.97 6.95 1srkA10 HIS 30 HE1 0.10 -0.01 -0.07 -0.04 7.75 7.73 1srkA10 HIS 30 HB3 -0.02 -0.02 0.19 -0.04 3.20 3.30 1srkA10 THR 31 H -0.03 0.19 -0.98 -0.55 8.28 6.92 1srkA10 THR 31 HA 0.01 0.04 0.31 -0.75 4.39 3.99 1srkA10 THR 31 HB 0.02 0.18 -0.07 -0.04 4.32 4.41 1srkA10 THR 31 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.08 1srkA10 ASP 32 H -0.02 0.11 0.03 -0.55 8.40 7.98 1srkA10 ASP 32 HA -0.01 0.08 0.55 -0.75 4.63 4.49 1srkA10 ASP 32 HB2 -0.02 0.13 -0.04 -0.04 2.71 2.74 1srkA10 ASP 32 HB3 -0.04 0.03 -0.08 -0.04 2.70 2.57 1srkA10 THR 33 H -0.06 0.22 0.27 -0.55 8.28 8.17 1srkA10 THR 33 HA -0.02 0.14 0.71 -0.75 4.39 4.46 1srkA10 THR 33 HB -0.08 0.01 0.32 -0.04 4.32 4.53 1srkA10 THR 33 HG23 -0.03 -0.01 0.11 -0.04 1.22 1.26 1srkA10 LEU 34 H -0.01 0.44 -0.53 -0.55 8.37 7.72 1srkA10 LEU 34 HA 0.00 0.09 0.62 -0.75 4.35 4.31 1srkA10 LEU 34 HB2 0.01 -0.07 -0.13 -0.04 1.64 1.41 1srkA10 LEU 34 HG -0.01 0.26 -0.37 -0.04 1.64 1.48 1srkA10 LEU 34 HD13 0.09 -0.04 -0.07 -0.04 0.93 0.87 1srkA10 LEU 34 HD23 0.03 0.04 0.10 -0.04 0.89 1.03 1srkA10 LEU 34 HB3 0.02 -0.01 -0.05 -0.04 1.64 1.56 1srkA10 SER 35 H 0.01 0.33 0.02 -0.55 8.46 8.27 1srkA10 SER 35 HA 0.00 0.17 0.34 -0.75 4.49 4.25 1srkA10 SER 35 HB2 0.00 0.16 -0.24 -0.04 3.95 3.82 1srkA10 SER 35 HB3 0.00 -0.02 -0.06 -0.04 3.93 3.82