============================================================================= 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 -8.271 -1.876 3.806 -99.200 -91.000 PHE 17 1.000 -2.242 -2.920 -3.086 -99.200 -91.000 HIS 26 0.900 2.550 -2.685 -2.947 -99.200 -91.000 HIS 30 0.900 7.028 0.071 -1.410 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1srkA19 GLY 1 HA2 0.04 -0.02 0.11 -0.51 4.01 3.63 1srkA19 GLY 1 HA3 0.03 -0.05 0.19 -0.51 4.01 3.67 1srkA19 SER 2 H 0.05 0.17 0.10 -0.55 8.46 8.23 1srkA19 SER 2 HA 0.06 0.03 0.51 -0.75 4.49 4.34 1srkA19 SER 2 HB2 0.08 -0.02 0.13 -0.04 3.95 4.10 1srkA19 SER 2 HB3 0.07 0.04 0.06 -0.04 3.93 4.05 1srkA19 SER 3 H 0.06 0.17 0.16 -0.55 8.46 8.30 1srkA19 SER 3 HA 0.22 0.15 0.52 -0.75 4.49 4.63 1srkA19 SER 3 HB2 0.04 -0.17 0.42 -0.04 3.95 4.19 1srkA19 SER 3 HB3 0.32 0.12 -0.11 -0.04 3.93 4.22 1srkA19 GLY 4 H -0.19 0.06 0.04 -0.55 8.43 7.80 1srkA19 GLY 4 HA2 -0.13 -0.11 0.28 -0.51 4.01 3.55 1srkA19 GLY 4 HA3 -0.08 0.06 0.43 -0.51 4.01 3.91 1srkA19 LYS 5 H -0.53 0.70 0.17 -0.55 8.42 8.20 1srkA19 LYS 5 HA -0.14 0.06 0.56 -0.75 4.32 4.05 1srkA19 LYS 5 HB2 -0.11 0.25 -0.39 -0.04 1.87 1.58 1srkA19 LYS 5 HG2 -0.00 -0.04 0.04 -0.04 1.46 1.41 1srkA19 LYS 5 HD2 0.02 0.06 -0.02 -0.04 1.69 1.70 1srkA19 LYS 5 HE2 0.02 -0.00 0.02 -0.04 2.99 2.98 1srkA19 LYS 5 HB3 -0.22 -0.03 -0.07 -0.04 1.79 1.43 1srkA19 LYS 5 HG3 -0.03 -0.01 0.12 -0.04 1.46 1.50 1srkA19 LYS 5 HD3 0.10 -0.01 -0.05 -0.04 1.68 1.67 1srkA19 LYS 5 HE3 0.04 0.00 -0.00 -0.04 2.99 2.98 1srkA19 ARG 6 H -0.08 0.14 0.09 -0.55 8.46 8.06 1srkA19 ARG 6 HA -0.08 0.11 0.31 -0.75 4.34 3.93 1srkA19 ARG 6 HB2 -0.02 0.03 0.02 -0.04 1.90 1.89 1srkA19 ARG 6 HG2 -0.06 -0.03 -0.03 -0.04 1.67 1.51 1srkA19 ARG 6 HD2 -0.08 -0.03 -0.28 -0.04 3.22 2.79 1srkA19 ARG 6 HB3 -0.02 0.01 -0.00 -0.04 1.80 1.75 1srkA19 ARG 6 HG3 -0.04 0.03 -0.03 -0.04 1.67 1.59 1srkA19 ARG 6 HD3 -0.06 0.00 -0.11 -0.04 3.22 3.01 1srkA19 PRO 7 HA 0.10 0.08 0.36 -0.51 4.44 4.47 1srkA19 PRO 7 HB2 0.15 0.05 0.01 -0.04 2.28 2.45 1srkA19 PRO 7 HG2 0.47 0.08 -0.15 -0.04 2.03 2.39 1srkA19 PRO 7 HD2 -0.01 -0.07 -0.50 -0.04 3.68 3.06 1srkA19 PRO 7 HB3 0.10 0.02 0.07 -0.04 2.02 2.16 1srkA19 PRO 7 HG3 0.16 0.05 -0.03 -0.04 2.03 2.17 1srkA19 PRO 7 HD3 0.05 0.08 0.04 -0.04 3.65 3.77 1srkA19 PHE 8 H 0.36 0.21 -0.86 -0.55 8.34 7.50 1srkA19 PHE 8 HA 0.04 0.11 0.40 -0.75 4.62 4.41 1srkA19 PHE 8 HB2 0.10 0.63 0.12 -0.04 3.15 3.96 1srkA19 PHE 8 HD2 0.03 -0.21 -0.44 -0.04 7.28 6.62 1srkA19 PHE 8 HE2 0.02 -0.17 0.04 -0.04 7.38 7.22 1srkA19 PHE 8 HZ 0.01 0.22 0.14 -0.04 7.32 7.66 1srkA19 PHE 8 HB3 0.07 -0.14 -0.02 -0.04 3.06 2.93 1srkA19 VAL 9 H 0.14 0.62 -0.32 -0.55 8.24 8.13 1srkA19 VAL 9 HA 0.15 0.04 0.39 -0.75 4.13 3.95 1srkA19 VAL 9 HB 0.07 -0.01 -0.07 -0.04 2.12 2.06 1srkA19 VAL 9 HG13 0.05 0.05 -0.11 -0.04 0.97 0.92 1srkA19 VAL 9 HG23 0.05 -0.01 -0.36 -0.04 0.95 0.59 1srkA19 CYS 10 H 0.17 0.57 0.03 -0.55 8.50 8.72 1srkA19 CYS 10 HA 0.10 -0.00 0.36 -0.75 4.58 4.29 1srkA19 CYS 10 HB2 0.17 0.17 0.15 -0.04 2.97 3.42 1srkA19 CYS 10 HB3 0.17 -0.30 -0.03 -0.04 2.97 2.77 1srkA19 ARG 11 H 0.04 0.08 0.15 -0.55 8.46 8.18 1srkA19 ARG 11 HA 0.01 0.18 0.40 -0.75 4.34 4.18 1srkA19 ARG 11 HB2 -0.02 0.03 0.05 -0.04 1.90 1.92 1srkA19 ARG 11 HG2 0.01 -0.09 0.11 -0.04 1.67 1.66 1srkA19 ARG 11 HD2 -0.02 0.01 0.01 -0.04 3.22 3.17 1srkA19 ARG 11 HB3 -0.01 0.04 0.09 -0.04 1.80 1.88 1srkA19 ARG 11 HG3 -0.01 0.02 -0.05 -0.04 1.67 1.59 1srkA19 ARG 11 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1srkA19 ILE 12 H -0.00 -0.11 -0.21 -0.55 8.25 7.38 1srkA19 ILE 12 HA -0.13 0.18 0.64 -0.75 4.18 4.12 1srkA19 ILE 12 HB -0.79 -0.12 0.10 -0.04 1.89 1.04 1srkA19 ILE 12 HG12 -0.06 -0.12 0.03 -0.04 1.49 1.29 1srkA19 ILE 12 HG23 -0.62 0.02 -0.01 -0.04 0.93 0.28 1srkA19 ILE 12 HD13 -0.08 0.03 -0.04 -0.04 0.88 0.74 1srkA19 ILE 12 HG13 -0.14 0.07 0.05 -0.04 1.21 1.14 1srkA19 CYS 13 H 0.05 -0.12 -0.16 -0.55 8.50 7.72 1srkA19 CYS 13 HA 0.03 0.31 0.89 -0.75 4.58 5.05 1srkA19 CYS 13 HB2 0.16 0.05 0.14 -0.04 2.97 3.27 1srkA19 CYS 13 HB3 0.32 0.07 0.01 -0.04 2.97 3.33 1srkA19 LEU 14 H 0.12 0.04 0.11 -0.55 8.37 8.09 1srkA19 LEU 14 HA 0.06 0.28 0.44 -0.75 4.35 4.38 1srkA19 LEU 14 HB2 0.04 -0.05 -0.01 -0.04 1.64 1.58 1srkA19 LEU 14 HG 0.03 0.11 -0.49 -0.04 1.64 1.25 1srkA19 LEU 14 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.84 1srkA19 LEU 14 HD23 0.02 -0.00 0.03 -0.04 0.89 0.90 1srkA19 LEU 14 HB3 0.03 -0.03 0.17 -0.04 1.64 1.77 1srkA19 SER 15 H 0.11 0.06 0.11 -0.55 8.46 8.19 1srkA19 SER 15 HA -0.07 0.17 0.74 -0.75 4.49 4.57 1srkA19 SER 15 HB2 0.06 -0.05 0.15 -0.04 3.95 4.07 1srkA19 SER 15 HB3 -0.31 0.10 0.01 -0.04 3.93 3.69 1srkA19 ALA 16 H -0.14 0.18 0.19 -0.55 8.40 8.09 1srkA19 ALA 16 HA 0.11 0.13 0.54 -0.75 4.34 4.37 1srkA19 ALA 16 HB3 -0.02 0.06 -0.00 -0.04 1.41 1.40 1srkA19 PHE 17 H 0.30 0.58 0.03 -0.55 8.34 8.69 1srkA19 PHE 17 HA -0.03 0.15 0.87 -0.75 4.62 4.85 1srkA19 PHE 17 HB2 0.08 0.10 -0.02 -0.04 3.15 3.27 1srkA19 PHE 17 HD2 -0.02 0.08 -0.12 -0.04 7.28 7.17 1srkA19 PHE 17 HE2 -0.25 -0.01 -0.08 -0.04 7.38 7.00 1srkA19 PHE 17 HZ -0.55 -0.00 -0.07 -0.04 7.32 6.65 1srkA19 PHE 17 HB3 0.01 -0.19 0.08 -0.04 3.06 2.92 1srkA19 THR 18 H 0.05 0.11 0.14 -0.55 8.28 8.03 1srkA19 THR 18 HA -0.27 0.36 0.40 -0.75 4.39 4.13 1srkA19 THR 18 HB -0.14 -0.12 0.01 -0.04 4.32 4.03 1srkA19 THR 18 HG23 -0.08 0.04 -0.10 -0.04 1.22 1.04 1srkA19 THR 19 H 0.04 0.08 0.10 -0.55 8.28 7.95 1srkA19 THR 19 HA -0.01 0.22 1.08 -0.75 4.39 4.92 1srkA19 THR 19 HB 0.08 0.01 0.10 -0.04 4.32 4.47 1srkA19 THR 19 HG23 -0.02 0.03 -0.05 -0.04 1.22 1.14 1srkA19 LYS 20 H 0.44 0.28 0.16 -0.55 8.42 8.75 1srkA19 LYS 20 HA 0.16 0.14 0.38 -0.75 4.32 4.24 1srkA19 LYS 20 HB2 0.09 0.01 0.08 -0.04 1.87 2.01 1srkA19 LYS 20 HG2 -0.23 0.03 0.02 -0.04 1.46 1.25 1srkA19 LYS 20 HD2 -0.04 0.03 -0.00 -0.04 1.69 1.64 1srkA19 LYS 20 HE2 -0.34 -0.00 -0.01 -0.04 2.99 2.59 1srkA19 LYS 20 HB3 0.00 0.04 -0.02 -0.04 1.79 1.78 1srkA19 LYS 20 HG3 -0.05 0.03 0.07 -0.04 1.46 1.46 1srkA19 LYS 20 HD3 -0.09 -0.01 -0.01 -0.04 1.68 1.53 1srkA19 LYS 20 HE3 -0.35 0.07 0.01 -0.04 2.99 2.68 1srkA19 ALA 21 H 0.09 0.07 -0.25 -0.55 8.40 7.77 1srkA19 ALA 21 HA 0.01 0.13 0.35 -0.75 4.34 4.08 1srkA19 ALA 21 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 1srkA19 ASN 22 H 0.05 0.15 -0.30 -0.55 8.53 7.88 1srkA19 ASN 22 HA 0.01 0.09 0.45 -0.75 4.76 4.55 1srkA19 ASN 22 HB2 0.17 0.07 0.14 -0.04 2.88 3.22 1srkA19 ASN 22 HD21 0.07 0.04 0.01 -0.04 7.03 7.11 1srkA19 ASN 22 HD22 0.09 0.04 0.02 -0.04 7.74 7.85 1srkA19 ASN 22 HB3 0.30 0.05 0.01 -0.04 2.79 3.11 1srkA19 CYS 23 H -0.16 0.30 -0.17 -0.55 8.50 7.91 1srkA19 CYS 23 HA -0.91 0.03 0.37 -0.75 4.58 3.32 1srkA19 CYS 23 HB2 -0.20 0.06 0.05 -0.04 2.97 2.85 1srkA19 CYS 23 HB3 -0.08 0.11 0.13 -0.04 2.97 3.08 1srkA19 ALA 24 H -0.07 0.58 -0.22 -0.55 8.40 8.15 1srkA19 ALA 24 HA -0.03 0.03 0.38 -0.75 4.34 3.96 1srkA19 ALA 24 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 1srkA19 ARG 25 H -0.04 0.40 -0.12 -0.55 8.46 8.14 1srkA19 ARG 25 HA -0.02 0.07 0.49 -0.75 4.34 4.12 1srkA19 ARG 25 HB2 0.00 -0.02 0.08 -0.04 1.90 1.93 1srkA19 ARG 25 HG2 -0.01 0.10 0.26 -0.04 1.67 1.98 1srkA19 ARG 25 HD2 0.03 -0.01 0.00 -0.04 3.22 3.21 1srkA19 ARG 25 HB3 -0.00 -0.01 0.12 -0.04 1.80 1.87 1srkA19 ARG 25 HG3 0.03 0.04 -0.01 -0.04 1.67 1.69 1srkA19 ARG 25 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1srkA19 HIS 26 H -0.04 0.42 -0.24 -0.55 8.41 8.01 1srkA19 HIS 26 HA -0.04 0.00 0.38 -0.75 4.63 4.23 1srkA19 HIS 26 HB2 -0.25 -0.01 0.07 -0.04 3.26 3.03 1srkA19 HIS 26 HD2 0.01 0.03 -0.10 -0.04 6.97 6.86 1srkA19 HIS 26 HE1 0.10 0.00 -0.01 -0.04 7.75 7.80 1srkA19 HIS 26 HB3 -0.40 0.16 0.19 -0.04 3.20 3.10 1srkA19 LEU 27 H -0.03 0.56 -0.24 -0.55 8.37 8.11 1srkA19 LEU 27 HA 0.00 -0.06 0.36 -0.75 4.35 3.90 1srkA19 LEU 27 HB2 0.01 0.06 0.13 -0.04 1.64 1.81 1srkA19 LEU 27 HG 0.02 -0.00 -0.19 -0.04 1.64 1.42 1srkA19 LEU 27 HD13 0.08 -0.02 0.05 -0.04 0.93 1.00 1srkA19 LEU 27 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 1srkA19 LEU 27 HB3 -0.02 0.17 0.07 -0.04 1.64 1.82 1srkA19 LYS 28 H -0.08 0.35 -0.38 -0.55 8.42 7.75 1srkA19 LYS 28 HA -0.04 0.03 0.29 -0.75 4.32 3.85 1srkA19 LYS 28 HB2 -0.04 -0.05 0.03 -0.04 1.87 1.77 1srkA19 LYS 28 HG2 -0.07 0.38 0.08 -0.04 1.46 1.80 1srkA19 LYS 28 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.55 1srkA19 LYS 28 HE2 -0.02 0.06 0.01 -0.04 2.99 3.00 1srkA19 LYS 28 HB3 -0.04 0.03 0.09 -0.04 1.79 1.83 1srkA19 LYS 28 HG3 -0.08 -0.03 -0.21 -0.04 1.46 1.10 1srkA19 LYS 28 HD3 -0.03 -0.01 0.04 -0.04 1.68 1.65 1srkA19 LYS 28 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.86 1srkA19 VAL 29 H -0.25 0.45 -0.39 -0.55 8.24 7.50 1srkA19 VAL 29 HA -0.13 0.03 0.24 -0.75 4.13 3.51 1srkA19 VAL 29 HB -0.24 -0.01 0.02 -0.04 2.12 1.85 1srkA19 VAL 29 HG13 -0.18 -0.02 0.06 -0.04 0.97 0.79 1srkA19 VAL 29 HG23 -0.87 0.12 -0.03 -0.04 0.95 0.13 1srkA19 HIS 30 H -0.22 0.44 -0.34 -0.55 8.41 7.75 1srkA19 HIS 30 HA -0.03 0.09 0.38 -0.75 4.63 4.31 1srkA19 HIS 30 HB2 -0.05 0.15 0.17 -0.04 3.26 3.49 1srkA19 HIS 30 HD2 -0.06 0.03 0.06 -0.04 6.97 6.95 1srkA19 HIS 30 HE1 0.09 -0.01 -0.07 -0.04 7.75 7.72 1srkA19 HIS 30 HB3 -0.02 -0.01 0.19 -0.04 3.20 3.32 1srkA19 THR 31 H -0.02 0.39 -0.94 -0.55 8.28 7.16 1srkA19 THR 31 HA 0.02 0.08 0.35 -0.75 4.39 4.09 1srkA19 THR 31 HB 0.02 0.25 0.14 -0.04 4.32 4.69 1srkA19 THR 31 HG23 -0.00 0.01 -0.15 -0.04 1.22 1.04 1srkA19 ASP 32 H -0.02 0.66 0.10 -0.55 8.40 8.59 1srkA19 ASP 32 HA -0.01 0.13 0.65 -0.75 4.63 4.65 1srkA19 ASP 32 HB2 -0.02 -0.01 0.08 -0.04 2.71 2.72 1srkA19 ASP 32 HB3 -0.03 0.06 0.10 -0.04 2.70 2.79 1srkA19 THR 33 H -0.02 0.13 -0.85 -0.55 8.28 6.99 1srkA19 THR 33 HA -0.02 0.05 0.48 -0.75 4.39 4.15 1srkA19 THR 33 HB -0.08 0.23 0.17 -0.04 4.32 4.61 1srkA19 THR 33 HG23 -0.03 -0.02 0.14 -0.04 1.22 1.27 1srkA19 LEU 34 H -0.01 0.21 -0.15 -0.55 8.37 7.87 1srkA19 LEU 34 HA 0.00 0.10 0.52 -0.75 4.35 4.23 1srkA19 LEU 34 HB2 0.02 -0.00 -0.03 -0.04 1.64 1.58 1srkA19 LEU 34 HG 0.00 0.18 -0.43 -0.04 1.64 1.35 1srkA19 LEU 34 HD13 0.09 -0.04 -0.11 -0.04 0.93 0.82 1srkA19 LEU 34 HD23 0.03 0.00 0.12 -0.04 0.89 0.99 1srkA19 LEU 34 HB3 0.02 0.01 0.17 -0.04 1.64 1.80 1srkA19 SER 35 H -0.00 0.08 -0.05 -0.55 8.46 7.95 1srkA19 SER 35 HA 0.00 0.17 0.39 -0.75 4.49 4.30 1srkA19 SER 35 HB2 -0.00 -0.00 0.08 -0.04 3.95 3.98 1srkA19 SER 35 HB3 0.00 0.22 -0.06 -0.04 3.93 4.04