============================================================================= 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. TYR 3 0.840 29.509 21.434 -10.817 -99.200 -91.000 TYR 5 0.840 33.559 24.002 -13.654 -99.200 -91.000 TYR 9 0.840 42.252 19.440 -12.986 -99.200 -91.000 PHE 11 1.000 37.865 22.078 -12.641 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iclA5 SER 1 HA 0.06 -0.11 0.30 -0.75 4.49 3.98 1iclA5 SER 1 HB2 0.03 -0.02 0.03 -0.04 3.95 3.95 1iclA5 SER 1 HB3 0.03 -0.03 0.08 -0.04 3.93 3.97 1iclA5 LYS 2 H 0.06 0.60 0.11 -0.55 8.42 8.64 1iclA5 LYS 2 HA -0.02 0.07 0.72 -0.75 4.32 4.34 1iclA5 LYS 2 HB2 0.00 -0.03 -0.09 -0.04 1.87 1.71 1iclA5 LYS 2 HB3 0.01 0.03 0.15 -0.04 1.79 1.93 1iclA5 LYS 2 HG2 -0.04 0.03 -0.11 -0.04 1.46 1.30 1iclA5 LYS 2 HG3 -0.05 -0.01 -0.04 -0.04 1.46 1.31 1iclA5 LYS 2 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.59 1iclA5 LYS 2 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 1iclA5 LYS 2 HE2 -0.04 -0.00 -0.06 -0.04 2.99 2.85 1iclA5 LYS 2 HE3 -0.04 -0.00 -0.05 -0.04 2.99 2.86 1iclA5 TYR 3 H 0.01 0.25 0.04 -0.55 8.29 8.04 1iclA5 TYR 3 HA 0.06 0.16 0.27 -0.75 4.56 4.29 1iclA5 TYR 3 HB2 0.12 -0.15 -0.10 -0.04 3.06 2.89 1iclA5 TYR 3 HB3 0.07 -0.02 -0.10 -0.04 2.98 2.89 1iclA5 TYR 3 HD2 0.15 -0.12 -0.42 -0.04 7.15 6.72 1iclA5 TYR 3 HE2 -0.03 0.13 -0.33 -0.04 6.85 6.58 1iclA5 GLU 4 H 0.19 0.01 0.12 -0.55 8.60 8.38 1iclA5 GLU 4 HA 0.01 0.27 0.64 -0.75 4.29 4.46 1iclA5 GLU 4 HB2 -0.00 0.08 -0.09 -0.04 2.09 2.04 1iclA5 GLU 4 HB3 0.06 -0.01 0.10 -0.04 1.99 2.10 1iclA5 GLU 4 HG2 0.05 -0.07 -0.23 -0.04 2.34 2.05 1iclA5 GLU 4 HG3 -0.00 -0.02 -0.18 -0.04 2.34 2.10 1iclA5 TYR 5 H 0.14 0.62 0.04 -0.55 8.29 8.54 1iclA5 TYR 5 HA 0.13 0.15 0.76 -0.75 4.56 4.85 1iclA5 TYR 5 HB2 0.10 -0.01 -0.03 -0.04 3.06 3.08 1iclA5 TYR 5 HB3 0.14 -0.01 -0.09 -0.04 2.98 2.98 1iclA5 TYR 5 HD2 0.15 -0.03 -0.08 -0.04 7.15 7.15 1iclA5 TYR 5 HE2 -0.46 0.02 -0.01 -0.04 6.85 6.35 1iclA5 THR 6 H 0.20 0.24 0.01 -0.55 8.28 8.19 1iclA5 THR 6 HA 0.18 0.22 0.67 -0.75 4.39 4.70 1iclA5 THR 6 HB 0.09 0.03 0.15 -0.04 4.32 4.56 1iclA5 THR 6 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.05 1iclA5 VAL 7 H 0.39 0.56 0.24 -0.55 8.24 8.88 1iclA5 VAL 7 HA 0.16 0.19 0.65 -0.75 4.13 4.38 1iclA5 VAL 7 HB 0.42 0.06 0.11 -0.04 2.12 2.67 1iclA5 VAL 7 HG13 0.11 0.00 0.04 -0.04 0.97 1.08 1iclA5 VAL 7 HG23 0.17 -0.01 -0.15 -0.04 0.95 0.92 1iclA5 SER 9 H 0.08 0.14 0.00 -0.55 8.46 8.13 1iclA5 SER 9 HA 0.02 -0.05 0.06 -0.75 4.49 3.77 1iclA5 SER 9 HB2 0.05 0.01 0.13 -0.04 3.95 4.09 1iclA5 SER 9 HB3 0.00 -0.01 0.13 -0.04 3.93 4.01 1iclA5 TYR 10 H 0.11 0.24 -1.19 -0.55 8.29 6.89 1iclA5 TYR 10 HA -0.19 0.11 0.73 -0.75 4.56 4.45 1iclA5 TYR 10 HB2 -0.02 0.00 0.03 -0.04 3.06 3.03 1iclA5 TYR 10 HB3 -0.18 0.00 0.15 -0.04 2.98 2.91 1iclA5 TYR 10 HD2 -0.83 0.00 -0.08 -0.04 7.15 6.21 1iclA5 TYR 10 HE2 -0.17 -0.01 0.00 -0.04 6.85 6.64 1iclA5 THR 11 H -0.26 0.19 -0.04 -0.55 8.28 7.62 1iclA5 THR 11 HA -0.00 0.01 0.46 -0.75 4.39 4.11 1iclA5 THR 11 HB -0.14 0.04 0.12 -0.04 4.32 4.29 1iclA5 THR 11 HG23 -0.03 0.00 -0.13 -0.04 1.22 1.02 1iclA5 PHE 12 H 0.10 0.59 0.08 -0.55 8.34 8.55 1iclA5 PHE 12 HA -0.14 0.14 0.60 -0.75 4.62 4.46 1iclA5 PHE 12 HB2 -1.24 0.05 0.29 -0.04 3.15 2.21 1iclA5 PHE 12 HB3 -0.66 0.01 0.05 -0.04 3.06 2.42 1iclA5 PHE 12 HD2 0.02 0.11 0.08 -0.04 7.28 7.44 1iclA5 PHE 12 HE2 0.10 0.01 0.02 -0.04 7.38 7.48 1iclA5 PHE 12 HZ -0.15 -0.02 -0.00 -0.04 7.32 7.11 1iclA5 ARG 13 H -0.12 0.34 0.10 -0.55 8.46 8.22 1iclA5 ARG 13 HA -0.23 0.30 0.95 -0.75 4.34 4.61 1iclA5 ARG 13 HB2 -0.11 -0.01 0.10 -0.04 1.90 1.83 1iclA5 ARG 13 HB3 -0.13 0.04 -0.03 -0.04 1.80 1.64 1iclA5 ARG 13 HG2 -0.07 0.03 -0.04 -0.04 1.67 1.55 1iclA5 ARG 13 HG3 -0.08 -0.08 -0.16 -0.04 1.67 1.31 1iclA5 ARG 13 HD2 -0.07 -0.00 -0.03 -0.04 3.22 3.08 1iclA5 ARG 13 HD3 -0.06 0.03 -0.05 -0.04 3.22 3.10 1iclA5 GLY 14 H -0.60 0.57 0.22 -0.55 8.43 8.07 1iclA5 GLY 14 HA2 -0.17 0.05 0.47 -0.51 4.01 3.85 1iclA5 GLY 14 HA3 -0.26 0.05 0.25 -0.51 4.01 3.54 1iclA5 PRO 15 HA 0.00 0.14 0.75 -0.51 4.44 4.82 1iclA5 PRO 15 HB2 0.03 0.02 0.10 -0.04 2.28 2.39 1iclA5 PRO 15 HB3 -0.00 0.00 0.17 -0.04 2.02 2.14 1iclA5 PRO 15 HG2 0.03 0.02 0.11 -0.04 2.03 2.15 1iclA5 PRO 15 HG3 -0.00 -0.00 0.09 -0.04 2.03 2.08 1iclA5 PRO 15 HD2 -0.01 0.08 0.24 -0.04 3.68 3.95 1iclA5 PRO 15 HD3 -0.05 0.07 0.17 -0.04 3.65 3.80 1iclA5 GLY 16 H 0.14 0.50 0.12 -0.55 8.43 8.65 1iclA5 GLY 16 HA2 0.10 -0.01 0.36 -0.51 4.01 3.95 1iclA5 GLY 16 HA3 0.11 0.07 0.41 -0.51 4.01 4.09 1iclA5 CYS 17 H 0.10 0.11 0.04 -0.55 8.50 8.20 1iclA5 CYS 17 HA -0.36 0.08 0.16 -0.75 4.58 3.70 1iclA5 CYS 17 HB2 -0.02 0.00 0.10 -0.04 2.97 3.02 1iclA5 CYS 17 HB3 -0.08 -0.01 -0.03 -0.04 2.97 2.81 1iclA5 PRO 18 HA -0.06 0.13 0.48 -0.51 4.44 4.48 1iclA5 PRO 18 HB2 -0.05 -0.03 0.05 -0.04 2.28 2.21 1iclA5 PRO 18 HB3 -0.03 0.10 -0.01 -0.04 2.02 2.04 1iclA5 PRO 18 HG2 -0.11 -0.13 0.15 -0.04 2.03 1.91 1iclA5 PRO 18 HG3 -0.03 0.10 0.07 -0.04 2.03 2.13 1iclA5 PRO 18 HD2 -0.57 0.05 0.16 -0.04 3.68 3.28 1iclA5 PRO 18 HD3 -0.58 0.38 0.26 -0.04 3.65 3.67 1iclA5 THR 19 H -0.15 0.12 0.12 -0.55 8.28 7.82 1iclA5 THR 19 HA -0.10 0.19 0.72 -0.75 4.39 4.44 1iclA5 THR 19 HB -0.09 0.05 0.03 -0.04 4.32 4.27 1iclA5 THR 19 HG23 -0.18 0.01 -0.00 -0.04 1.22 1.00 1iclA5 VAL 20 H -0.11 0.15 -0.02 -0.55 8.24 7.71 1iclA5 VAL 20 HA -0.15 0.13 0.49 -0.75 4.13 3.85 1iclA5 VAL 20 HB -0.07 -0.01 0.13 -0.04 2.12 2.14 1iclA5 VAL 20 HG13 -0.05 -0.00 -0.01 -0.04 0.97 0.86 1iclA5 VAL 20 HG23 -0.08 0.01 -0.30 -0.04 0.95 0.55 1iclA5 LYS 21 H -0.15 0.05 -0.11 -0.55 8.42 7.66 1iclA5 LYS 21 HA -0.07 0.13 0.40 -0.75 4.32 4.03 1iclA5 LYS 21 HB2 -0.14 -0.02 -0.02 -0.04 1.87 1.65 1iclA5 LYS 21 HB3 -0.08 0.09 -0.02 -0.04 1.79 1.74 1iclA5 LYS 21 HG2 -0.08 0.05 0.00 -0.04 1.46 1.40 1iclA5 LYS 21 HG3 -0.11 -0.12 -0.03 -0.04 1.46 1.16 1iclA5 LYS 21 HD2 -0.14 -0.01 -0.04 -0.04 1.69 1.47 1iclA5 LYS 21 HD3 -0.08 0.04 -0.02 -0.04 1.68 1.57 1iclA5 LYS 21 HE2 -0.06 0.02 -0.01 -0.04 2.99 2.89 1iclA5 LYS 21 HE3 -0.09 -0.03 -0.02 -0.04 2.99 2.82 1iclA5 PRO 22 HA -0.04 0.15 0.11 -0.51 4.44 4.16 1iclA5 PRO 22 HB2 -0.02 0.01 0.13 -0.04 2.28 2.35 1iclA5 PRO 22 HB3 -0.02 0.05 0.08 -0.04 2.02 2.08 1iclA5 PRO 22 HG2 -0.03 0.03 0.08 -0.04 2.03 2.07 1iclA5 PRO 22 HG3 -0.03 0.08 0.06 -0.04 2.03 2.09 1iclA5 PRO 22 HD2 -0.04 0.10 0.13 -0.04 3.68 3.82 1iclA5 PRO 22 HD3 -0.05 0.06 0.20 -0.04 3.65 3.83 1iclA5 ILE 24 H -0.04 0.27 0.12 -0.55 8.25 8.06 1iclA5 ILE 24 HA -0.00 -0.06 0.21 -0.75 4.18 3.58 1iclA5 ILE 24 HB -0.06 -0.01 -0.03 -0.04 1.89 1.75 1iclA5 ILE 24 HG12 -0.16 -0.02 -0.08 -0.04 1.49 1.19 1iclA5 ILE 24 HG13 -0.12 0.11 -0.12 -0.04 1.21 1.03 1iclA5 ILE 24 HG23 0.02 -0.01 -0.23 -0.04 0.93 0.67 1iclA5 ILE 24 HD13 -0.35 -0.02 -0.06 -0.04 0.88 0.41 1iclA5 SER 25 H 0.04 0.15 -0.01 -0.55 8.46 8.08 1iclA5 SER 25 HA 0.02 0.15 0.75 -0.75 4.49 4.66 1iclA5 SER 25 HB2 0.03 0.01 0.10 -0.04 3.95 4.05 1iclA5 SER 25 HB3 0.05 -0.02 0.22 -0.04 3.93 4.13 1iclA5 LEU 26 H 0.03 0.28 -0.17 -0.55 8.37 7.96 1iclA5 LEU 26 HA 0.11 0.16 0.38 -0.75 4.35 4.24 1iclA5 LEU 26 HB2 0.01 0.05 -0.03 -0.04 1.64 1.62 1iclA5 LEU 26 HB3 0.03 0.01 0.05 -0.04 1.64 1.70 1iclA5 LEU 26 HG 0.11 -0.15 -0.03 -0.04 1.64 1.53 1iclA5 LEU 26 HD13 0.06 0.03 -0.08 -0.04 0.93 0.90 1iclA5 LEU 26 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 1iclA5 ARG 27 H 0.15 0.14 0.18 -0.55 8.46 8.38 1iclA5 ARG 27 HA 0.06 0.16 0.74 -0.75 4.34 4.55 1iclA5 ARG 27 HB2 0.08 -0.02 0.25 -0.04 1.90 2.18 1iclA5 ARG 27 HB3 0.05 0.07 0.20 -0.04 1.80 2.09 1iclA5 ARG 27 HG2 0.04 0.01 -0.01 -0.04 1.67 1.67 1iclA5 ARG 27 HG3 0.06 0.07 -0.22 -0.04 1.67 1.53 1iclA5 ARG 27 HD2 0.04 -0.02 0.01 -0.04 3.22 3.21 1iclA5 ARG 27 HD3 0.03 0.00 0.01 -0.04 3.22 3.22 1iclA5 CYS 28 H 0.09 0.08 -0.25 -0.55 8.50 7.87 1iclA5 CYS 28 HA 0.16 0.02 0.10 -0.75 4.58 4.10 1iclA5 CYS 28 HB2 0.07 -0.03 0.02 -0.04 2.97 2.98 1iclA5 CYS 28 HB3 0.05 -0.02 0.04 -0.04 2.97 2.99 1iclA5 GLU 29 H 0.04 0.03 -0.13 -0.55 8.60 7.99 1iclA5 GLU 29 HA 0.03 0.19 0.48 -0.75 4.29 4.24 1iclA5 GLU 29 HB2 0.03 -0.04 -0.01 -0.04 2.09 2.03 1iclA5 GLU 29 HB3 0.02 -0.00 0.05 -0.04 1.99 2.02 1iclA5 GLU 29 HG2 0.03 0.04 0.04 -0.04 2.34 2.41 1iclA5 GLU 29 HG3 0.04 0.06 -0.32 -0.04 2.34 2.08