============================================================================= 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 11 1.000 -2.113 -1.678 12.135 -99.200 -91.000 TYR 15 0.840 4.624 -1.469 7.664 -99.200 -91.000 TYR 18 0.840 10.128 -5.672 2.503 -99.200 -91.000 TYR 20 0.840 7.467 2.962 1.265 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ckyA10 MET 1 HA -0.00 -0.02 0.19 -0.75 4.52 3.93 1ckyA10 MET 1 HB2 -0.00 -0.03 0.05 -0.04 2.15 2.13 1ckyA10 MET 1 HB3 -0.00 -0.05 0.09 -0.04 2.03 2.03 1ckyA10 MET 1 HG2 -0.00 0.08 -0.09 -0.04 2.63 2.58 1ckyA10 MET 1 HG3 -0.00 -0.03 -0.00 -0.04 2.56 2.49 1ckyA10 MET 1 HE3 -0.00 -0.00 -0.14 -0.04 2.10 1.91 1ckyA10 PRO 2 HA -0.00 0.01 0.49 -0.51 4.44 4.43 1ckyA10 PRO 2 HB2 -0.01 0.05 -0.00 -0.04 2.28 2.28 1ckyA10 PRO 2 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 1ckyA10 PRO 2 HG2 -0.01 0.03 0.12 -0.04 2.03 2.13 1ckyA10 PRO 2 HG3 -0.01 -0.01 0.09 -0.04 2.03 2.06 1ckyA10 PRO 2 HD2 -0.00 0.05 0.17 -0.04 3.68 3.85 1ckyA10 PRO 2 HD3 -0.00 0.15 0.15 -0.04 3.65 3.91 1ckyA10 GLY 3 H -0.00 0.09 0.16 -0.55 8.43 8.12 1ckyA10 GLY 3 HA2 -0.00 0.11 0.28 -0.51 4.01 3.89 1ckyA10 GLY 3 HA3 -0.00 -0.02 0.36 -0.51 4.01 3.84 1ckyA10 THR 4 H -0.00 0.14 0.07 -0.55 8.28 7.93 1ckyA10 THR 4 HA -0.01 0.21 0.61 -0.75 4.39 4.45 1ckyA10 THR 4 HB -0.00 0.03 0.09 -0.04 4.32 4.39 1ckyA10 THR 4 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.20 1ckyA10 ILE 5 H -0.00 0.27 -1.02 -0.55 8.25 6.94 1ckyA10 ILE 5 HA -0.01 0.13 0.72 -0.75 4.18 4.27 1ckyA10 ILE 5 HB -0.00 -0.02 0.05 -0.04 1.89 1.87 1ckyA10 ILE 5 HG12 -0.00 0.01 -0.03 -0.04 1.49 1.43 1ckyA10 ILE 5 HG13 -0.00 0.26 -0.65 -0.04 1.21 0.78 1ckyA10 ILE 5 HG23 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1ckyA10 ILE 5 HD13 -0.00 -0.01 -0.09 -0.04 0.88 0.75 1ckyA10 LYS 6 H -0.01 0.18 -0.14 -0.55 8.42 7.90 1ckyA10 LYS 6 HA -0.01 0.15 0.50 -0.75 4.32 4.21 1ckyA10 LYS 6 HB2 -0.01 0.05 -0.19 -0.04 1.87 1.68 1ckyA10 LYS 6 HB3 -0.01 -0.04 0.19 -0.04 1.79 1.89 1ckyA10 LYS 6 HG2 -0.00 0.34 0.07 -0.04 1.46 1.83 1ckyA10 LYS 6 HG3 -0.00 -0.02 -0.03 -0.04 1.46 1.37 1ckyA10 LYS 6 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1ckyA10 LYS 6 HD3 -0.01 -0.08 0.06 -0.04 1.68 1.61 1ckyA10 LYS 6 HE2 0.00 -0.02 0.03 -0.04 2.99 2.97 1ckyA10 LYS 6 HE3 0.00 0.05 0.06 -0.04 2.99 3.06 1ckyA10 GLU 7 H -0.01 0.18 -0.05 -0.55 8.60 8.17 1ckyA10 GLU 7 HA -0.03 0.18 0.73 -0.75 4.29 4.41 1ckyA10 GLU 7 HB2 -0.02 0.04 0.18 -0.04 2.09 2.25 1ckyA10 GLU 7 HB3 -0.02 0.03 0.15 -0.04 1.99 2.10 1ckyA10 GLU 7 HG2 -0.02 0.05 -0.11 -0.04 2.34 2.22 1ckyA10 GLU 7 HG3 -0.01 -0.13 0.03 -0.04 2.34 2.19 1ckyA10 ASN 8 H -0.03 0.28 -0.68 -0.55 8.53 7.56 1ckyA10 ASN 8 HA -0.03 0.19 0.71 -0.75 4.76 4.87 1ckyA10 ASN 8 HB2 -0.02 -0.03 -0.23 -0.04 2.88 2.56 1ckyA10 ASN 8 HB3 -0.02 0.00 0.10 -0.04 2.79 2.84 1ckyA10 ASN 8 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 1ckyA10 ASN 8 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 1ckyA10 ILE 9 H -0.07 0.10 -0.15 -0.55 8.25 7.58 1ckyA10 ILE 9 HA -0.08 0.20 0.85 -0.75 4.18 4.39 1ckyA10 ILE 9 HB -0.12 -0.05 0.22 -0.04 1.89 1.90 1ckyA10 ILE 9 HG12 -0.06 0.05 0.04 -0.04 1.49 1.48 1ckyA10 ILE 9 HG13 -0.05 0.05 -0.10 -0.04 1.21 1.07 1ckyA10 ILE 9 HG23 -0.13 0.06 0.06 -0.04 0.93 0.87 1ckyA10 ILE 9 HD13 -0.05 -0.06 0.01 -0.04 0.88 0.74 1ckyA10 ILE 10 H -0.23 0.10 0.11 -0.55 8.25 7.68 1ckyA10 ILE 10 HA -0.66 0.05 0.37 -0.75 4.18 3.19 1ckyA10 ILE 10 HB -0.15 0.20 -0.35 -0.04 1.89 1.55 1ckyA10 ILE 10 HG12 -0.13 0.07 -0.06 -0.04 1.49 1.33 1ckyA10 ILE 10 HG13 -0.26 0.02 0.04 -0.04 1.21 0.98 1ckyA10 ILE 10 HG23 -0.19 -0.01 -0.06 -0.04 0.93 0.63 1ckyA10 ILE 10 HD13 -0.12 0.01 -0.19 -0.04 0.88 0.53 1ckyA10 PHE 11 H -0.89 0.18 0.09 -0.55 8.34 7.17 1ckyA10 PHE 11 HA -0.13 0.06 0.49 -0.75 4.62 4.29 1ckyA10 PHE 11 HB2 -0.02 0.05 0.21 -0.04 3.15 3.35 1ckyA10 PHE 11 HB3 -0.04 0.03 0.17 -0.04 3.06 3.18 1ckyA10 PHE 11 HD2 -0.08 0.03 0.01 -0.04 7.28 7.19 1ckyA10 PHE 11 HE2 -0.04 0.04 0.00 -0.04 7.38 7.34 1ckyA10 PHE 11 HZ -0.02 0.04 0.01 -0.04 7.32 7.30 1ckyA10 GLY 12 H -0.05 0.70 -0.55 -0.55 8.43 7.98 1ckyA10 GLY 12 HA2 0.06 0.17 0.81 -0.51 4.01 4.54 1ckyA10 GLY 12 HA3 0.01 0.06 0.24 -0.51 4.01 3.81 1ckyA10 VAL 13 H -0.03 0.20 0.12 -0.55 8.24 7.98 1ckyA10 VAL 13 HA 0.00 0.22 0.63 -0.75 4.13 4.23 1ckyA10 VAL 13 HB -0.04 0.37 0.24 -0.04 2.12 2.66 1ckyA10 VAL 13 HG13 -0.06 -0.02 0.06 -0.04 0.97 0.91 1ckyA10 VAL 13 HG23 0.00 -0.01 0.18 -0.04 0.95 1.09 1ckyA10 SER 14 H 0.05 0.30 -0.89 -0.55 8.46 7.37 1ckyA10 SER 14 HA 0.11 0.09 0.21 -0.75 4.49 4.15 1ckyA10 SER 14 HB2 0.07 0.09 -0.01 -0.04 3.95 4.05 1ckyA10 SER 14 HB3 0.06 0.15 -0.35 -0.04 3.93 3.75 1ckyA10 TYR 15 H 0.08 0.03 -0.46 -0.55 8.29 7.39 1ckyA10 TYR 15 HA -0.00 0.03 0.21 -0.75 4.56 4.05 1ckyA10 TYR 15 HB2 -0.04 -0.01 -0.30 -0.04 3.06 2.66 1ckyA10 TYR 15 HB3 -0.15 -0.11 0.15 -0.04 2.98 2.84 1ckyA10 TYR 15 HD2 -0.11 -0.01 -0.06 -0.04 7.15 6.92 1ckyA10 TYR 15 HE2 -0.07 0.02 -0.03 -0.04 6.85 6.73 1ckyA10 ASP 16 H -0.03 0.09 -0.14 -0.55 8.40 7.77 1ckyA10 ASP 16 HA 0.04 0.07 0.30 -0.75 4.63 4.28 1ckyA10 ASP 16 HB2 0.04 0.00 0.01 -0.04 2.71 2.72 1ckyA10 ASP 16 HB3 0.03 0.02 -0.21 -0.04 2.70 2.49 1ckyA10 GLU 17 H 0.07 0.27 -0.22 -0.55 8.60 8.18 1ckyA10 GLU 17 HA 0.10 0.01 0.31 -0.75 4.29 3.95 1ckyA10 GLU 17 HB2 0.11 0.04 -0.49 -0.04 2.09 1.71 1ckyA10 GLU 17 HB3 0.13 -0.19 0.29 -0.04 1.99 2.18 1ckyA10 GLU 17 HG2 0.07 0.03 0.02 -0.04 2.34 2.42 1ckyA10 GLU 17 HG3 0.06 -0.01 -0.01 -0.04 2.34 2.34 1ckyA10 TYR 18 H 0.15 0.74 0.12 -0.55 8.29 8.76 1ckyA10 TYR 18 HA 0.00 -0.05 0.25 -0.75 4.56 4.01 1ckyA10 TYR 18 HB2 0.01 -0.06 -0.06 -0.04 3.06 2.90 1ckyA10 TYR 18 HB3 0.01 0.07 -0.08 -0.04 2.98 2.94 1ckyA10 TYR 18 HD2 -0.02 -0.02 -0.02 -0.04 7.15 7.05 1ckyA10 TYR 18 HE2 -0.04 -0.02 -0.02 -0.04 6.85 6.73 1ckyA10 ARG 19 H -0.04 0.96 -0.05 -0.55 8.46 8.77 1ckyA10 ARG 19 HA -0.63 -0.05 0.26 -0.75 4.34 3.16 1ckyA10 ARG 19 HB2 -0.51 -0.09 -0.02 -0.04 1.90 1.24 1ckyA10 ARG 19 HB3 -0.66 0.07 -0.21 -0.04 1.80 0.97 1ckyA10 ARG 19 HG2 -1.28 0.02 0.03 -0.04 1.67 0.40 1ckyA10 ARG 19 HG3 -0.51 -0.07 0.01 -0.04 1.67 1.07 1ckyA10 ARG 19 HD2 -0.40 0.02 0.02 -0.04 3.22 2.81 1ckyA10 ARG 19 HD3 -0.15 -0.00 0.08 -0.04 3.22 3.10 1ckyA10 TYR 20 H -0.03 0.47 -0.12 -0.55 8.29 8.06 1ckyA10 TYR 20 HA 0.06 -0.02 0.34 -0.75 4.56 4.19 1ckyA10 TYR 20 HB2 0.03 0.16 0.48 -0.04 3.06 3.69 1ckyA10 TYR 20 HB3 0.04 -0.28 0.14 -0.04 2.98 2.84 1ckyA10 TYR 20 HD2 0.02 0.08 -0.00 -0.04 7.15 7.21 1ckyA10 TYR 20 HE2 0.03 0.00 -0.03 -0.04 6.85 6.81 1ckyA10 ARG 21 H 0.19 0.56 0.12 -0.55 8.46 8.78 1ckyA10 ARG 21 HA 0.36 0.10 0.37 -0.75 4.34 4.42 1ckyA10 ARG 21 HB2 0.20 0.17 -0.12 -0.04 1.90 2.11 1ckyA10 ARG 21 HB3 0.10 -0.08 0.13 -0.04 1.80 1.91 1ckyA10 ARG 21 HG2 -0.02 0.01 0.03 -0.04 1.67 1.65 1ckyA10 ARG 21 HG3 -0.03 -0.03 -0.03 -0.04 1.67 1.53 1ckyA10 ARG 21 HD2 -0.01 0.00 0.04 -0.04 3.22 3.21 1ckyA10 ARG 21 HD3 -0.08 -0.04 -0.01 -0.04 3.22 3.05 1ckyA10 SER 22 H 0.17 1.15 0.17 -0.55 8.46 9.40 1ckyA10 SER 22 HA 0.08 -0.03 0.36 -0.75 4.49 4.14 1ckyA10 SER 22 HB2 0.05 0.09 0.44 -0.04 3.95 4.48 1ckyA10 SER 22 HB3 0.04 -0.08 0.18 -0.04 3.93 4.03 1ckyA10 VAL 23 H 0.13 0.09 -0.20 -0.55 8.24 7.71 1ckyA10 VAL 23 HA 0.05 0.26 0.80 -0.75 4.13 4.48 1ckyA10 VAL 23 HB 0.10 -0.07 0.02 -0.04 2.12 2.13 1ckyA10 VAL 23 HG13 0.04 0.01 0.01 -0.04 0.97 0.99 1ckyA10 VAL 23 HG23 0.09 0.01 -0.49 -0.04 0.95 0.52 1ckyA10 ILE 24 H 0.04 0.11 -0.22 -0.55 8.25 7.63 1ckyA10 ILE 24 HA -0.00 -0.03 0.29 -0.75 4.18 3.68 1ckyA10 ILE 24 HB 0.00 -0.04 -0.05 -0.04 1.89 1.76 1ckyA10 ILE 24 HG12 -0.01 -0.01 0.03 -0.04 1.49 1.46 1ckyA10 ILE 24 HG13 -0.03 0.01 0.10 -0.04 1.21 1.25 1ckyA10 ILE 24 HG23 -0.01 0.15 -0.04 -0.04 0.93 0.98 1ckyA10 ILE 24 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.85 1ckyA10 LYS 25 H -0.01 -0.16 -0.50 -0.55 8.42 7.20 1ckyA10 LYS 25 HA -0.47 -0.04 0.24 -0.75 4.32 3.30 1ckyA10 LYS 25 HB2 -0.77 -0.09 0.12 -0.04 1.87 1.09 1ckyA10 LYS 25 HB3 -0.37 -0.02 -0.08 -0.04 1.79 1.28 1ckyA10 LYS 25 HG2 -0.13 0.08 -0.51 -0.04 1.46 0.85 1ckyA10 LYS 25 HG3 -0.17 0.09 -0.17 -0.04 1.46 1.17 1ckyA10 LYS 25 HD2 -0.22 -0.05 -0.01 -0.04 1.69 1.37 1ckyA10 LYS 25 HD3 -0.11 -0.02 -0.08 -0.04 1.68 1.42 1ckyA10 LYS 25 HE2 -0.09 0.07 -0.05 -0.04 2.99 2.88 1ckyA10 LYS 25 HE3 -0.08 -0.03 -0.01 -0.04 2.99 2.82 1ckyA10 ALA 26 H -0.32 0.04 0.08 -0.55 8.40 7.66 1ckyA10 ALA 26 HA -0.08 -0.02 0.22 -0.75 4.34 3.71 1ckyA10 ALA 26 HB3 -0.06 0.05 0.02 -0.04 1.41 1.38