============================================================================= 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 -1.406 -7.594 4.302 -99.200 -91.000 TYR 15 0.840 -0.022 0.048 5.787 -99.200 -91.000 TYR 18 0.840 2.531 -4.802 1.127 -99.200 -91.000 TYR 20 0.840 4.265 2.458 -3.379 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ckyA1 MET 1 HA 0.01 -0.08 0.22 -0.75 4.52 3.91 1ckyA1 MET 1 HB2 0.01 -0.03 0.08 -0.04 2.15 2.17 1ckyA1 MET 1 HB3 0.02 -0.02 -0.03 -0.04 2.03 1.96 1ckyA1 MET 1 HG2 0.02 -0.01 0.05 -0.04 2.63 2.64 1ckyA1 MET 1 HG3 0.02 -0.02 0.02 -0.04 2.56 2.54 1ckyA1 MET 1 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.08 1ckyA1 PRO 2 HA -0.01 0.05 0.48 -0.51 4.44 4.45 1ckyA1 PRO 2 HB2 -0.01 0.01 0.19 -0.04 2.28 2.43 1ckyA1 PRO 2 HB3 0.00 0.02 0.16 -0.04 2.02 2.15 1ckyA1 PRO 2 HG2 -0.00 0.03 -0.02 -0.04 2.03 2.00 1ckyA1 PRO 2 HG3 0.01 -0.02 0.07 -0.04 2.03 2.05 1ckyA1 PRO 2 HD2 0.00 0.22 0.12 -0.04 3.68 3.97 1ckyA1 PRO 2 HD3 0.01 0.02 0.15 -0.04 3.65 3.79 1ckyA1 GLY 3 H -0.02 0.11 0.16 -0.55 8.43 8.13 1ckyA1 GLY 3 HA2 -0.01 0.28 0.79 -0.51 4.01 4.56 1ckyA1 GLY 3 HA3 -0.02 -0.02 0.24 -0.51 4.01 3.70 1ckyA1 THR 4 H -0.02 0.20 -0.01 -0.55 8.28 7.91 1ckyA1 THR 4 HA -0.02 0.18 0.66 -0.75 4.39 4.46 1ckyA1 THR 4 HB -0.01 0.01 0.04 -0.04 4.32 4.31 1ckyA1 THR 4 HG23 -0.01 0.01 -0.00 -0.04 1.22 1.17 1ckyA1 ILE 5 H -0.03 0.25 -0.62 -0.55 8.25 7.30 1ckyA1 ILE 5 HA -0.04 -0.07 0.26 -0.75 4.18 3.57 1ckyA1 ILE 5 HB -0.03 0.05 -0.36 -0.04 1.89 1.51 1ckyA1 ILE 5 HG12 -0.05 -0.01 0.02 -0.04 1.49 1.41 1ckyA1 ILE 5 HG13 -0.04 0.01 0.03 -0.04 1.21 1.17 1ckyA1 ILE 5 HG23 -0.03 -0.01 0.01 -0.04 0.93 0.86 1ckyA1 ILE 5 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.79 1ckyA1 LYS 6 H -0.04 0.02 -0.28 -0.55 8.42 7.57 1ckyA1 LYS 6 HA -0.03 0.02 0.37 -0.75 4.32 3.94 1ckyA1 LYS 6 HB2 -0.02 0.41 -0.30 -0.04 1.87 1.91 1ckyA1 LYS 6 HB3 -0.02 -0.07 -0.04 -0.04 1.79 1.62 1ckyA1 LYS 6 HG2 -0.02 -0.01 0.00 -0.04 1.46 1.40 1ckyA1 LYS 6 HG3 -0.02 -0.04 -0.10 -0.04 1.46 1.25 1ckyA1 LYS 6 HD2 -0.02 0.24 0.21 -0.04 1.69 2.08 1ckyA1 LYS 6 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.64 1ckyA1 LYS 6 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1ckyA1 LYS 6 HE3 -0.02 -0.07 -0.01 -0.04 2.99 2.84 1ckyA1 GLU 7 H -0.04 0.14 0.05 -0.55 8.60 8.20 1ckyA1 GLU 7 HA -0.04 -0.02 0.36 -0.75 4.29 3.84 1ckyA1 GLU 7 HB2 -0.02 -0.02 -0.17 -0.04 2.09 1.83 1ckyA1 GLU 7 HB3 -0.02 0.21 0.28 -0.04 1.99 2.42 1ckyA1 GLU 7 HG2 -0.03 -0.06 0.02 -0.04 2.34 2.23 1ckyA1 GLU 7 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.31 1ckyA1 ASN 8 H -0.06 0.10 -0.09 -0.55 8.53 7.93 1ckyA1 ASN 8 HA -0.06 0.22 0.69 -0.75 4.76 4.86 1ckyA1 ASN 8 HB2 -0.05 -0.13 -0.36 -0.04 2.88 2.31 1ckyA1 ASN 8 HB3 -0.07 0.00 0.11 -0.04 2.79 2.79 1ckyA1 ASN 8 HD21 -0.03 -0.07 -0.15 -0.04 7.03 6.73 1ckyA1 ASN 8 HD22 -0.02 0.10 -0.08 -0.04 7.74 7.70 1ckyA1 ILE 9 H -0.07 0.18 -0.03 -0.55 8.25 7.78 1ckyA1 ILE 9 HA -0.13 0.07 0.40 -0.75 4.18 3.77 1ckyA1 ILE 9 HB -0.08 -0.01 0.05 -0.04 1.89 1.81 1ckyA1 ILE 9 HG12 -0.01 0.05 0.03 -0.04 1.49 1.52 1ckyA1 ILE 9 HG13 -0.07 0.01 0.05 -0.04 1.21 1.16 1ckyA1 ILE 9 HG23 -0.07 0.01 -0.09 -0.04 0.93 0.73 1ckyA1 ILE 9 HD13 -0.04 -0.01 0.02 -0.04 0.88 0.81 1ckyA1 ILE 10 H -0.12 -0.08 -0.72 -0.55 8.25 6.79 1ckyA1 ILE 10 HA -0.33 0.04 0.26 -0.75 4.18 3.39 1ckyA1 ILE 10 HB -0.06 0.03 -0.15 -0.04 1.89 1.67 1ckyA1 ILE 10 HG12 -0.07 -0.08 -0.06 -0.04 1.49 1.24 1ckyA1 ILE 10 HG13 -0.04 0.10 -0.02 -0.04 1.21 1.21 1ckyA1 ILE 10 HG23 -0.01 0.02 -0.01 -0.04 0.93 0.89 1ckyA1 ILE 10 HD13 -0.09 -0.01 -0.03 -0.04 0.88 0.70 1ckyA1 PHE 11 H -0.26 0.14 0.09 -0.55 8.34 7.76 1ckyA1 PHE 11 HA -0.13 0.08 0.44 -0.75 4.62 4.26 1ckyA1 PHE 11 HB2 0.02 0.03 0.19 -0.04 3.15 3.34 1ckyA1 PHE 11 HB3 -0.13 -0.01 0.20 -0.04 3.06 3.08 1ckyA1 PHE 11 HD2 0.03 -0.01 0.05 -0.04 7.28 7.32 1ckyA1 PHE 11 HE2 0.08 0.01 0.01 -0.04 7.38 7.44 1ckyA1 PHE 11 HZ 0.06 0.01 -0.00 -0.04 7.32 7.35 1ckyA1 GLY 12 H -0.08 1.12 -0.11 -0.55 8.43 8.81 1ckyA1 GLY 12 HA2 -0.01 0.12 0.69 -0.51 4.01 4.31 1ckyA1 GLY 12 HA3 -0.01 0.07 0.17 -0.51 4.01 3.73 1ckyA1 VAL 13 H -0.13 0.27 0.11 -0.55 8.24 7.95 1ckyA1 VAL 13 HA -0.09 0.14 0.68 -0.75 4.13 4.10 1ckyA1 VAL 13 HB -0.16 0.22 0.09 -0.04 2.12 2.24 1ckyA1 VAL 13 HG13 -0.42 0.00 -0.07 -0.04 0.97 0.43 1ckyA1 VAL 13 HG23 -0.18 -0.02 0.09 -0.04 0.95 0.80 1ckyA1 SER 14 H -0.04 0.15 -0.88 -0.55 8.46 7.14 1ckyA1 SER 14 HA 0.13 -0.07 0.29 -0.75 4.49 4.09 1ckyA1 SER 14 HB2 0.05 0.05 0.01 -0.04 3.95 4.02 1ckyA1 SER 14 HB3 -0.04 0.14 -0.27 -0.04 3.93 3.72 1ckyA1 TYR 15 H 0.15 0.06 -0.03 -0.55 8.29 7.93 1ckyA1 TYR 15 HA 0.04 0.32 0.58 -0.75 4.56 4.74 1ckyA1 TYR 15 HB2 -0.04 -0.06 0.08 -0.04 3.06 3.00 1ckyA1 TYR 15 HB3 0.15 -0.03 0.15 -0.04 2.98 3.21 1ckyA1 TYR 15 HD2 -0.01 -0.01 -0.01 -0.04 7.15 7.08 1ckyA1 TYR 15 HE2 -0.03 0.05 -0.00 -0.04 6.85 6.83 1ckyA1 ASP 16 H 0.17 0.21 -0.86 -0.55 8.40 7.37 1ckyA1 ASP 16 HA 0.08 -0.01 0.19 -0.75 4.63 4.13 1ckyA1 ASP 16 HB2 -0.03 0.05 0.01 -0.04 2.71 2.70 1ckyA1 ASP 16 HB3 0.11 0.09 -0.19 -0.04 2.70 2.67 1ckyA1 GLU 17 H 0.50 -0.29 -0.64 -0.55 8.60 7.62 1ckyA1 GLU 17 HA 0.20 0.07 0.48 -0.75 4.29 4.29 1ckyA1 GLU 17 HB2 0.16 0.17 -0.04 -0.04 2.09 2.34 1ckyA1 GLU 17 HB3 0.23 0.03 -0.04 -0.04 1.99 2.17 1ckyA1 GLU 17 HG2 0.10 -0.03 -0.33 -0.04 2.34 2.04 1ckyA1 GLU 17 HG3 0.07 0.01 0.06 -0.04 2.34 2.43 1ckyA1 TYR 18 H 0.41 -0.02 -0.03 -0.55 8.29 8.10 1ckyA1 TYR 18 HA -0.01 0.16 0.35 -0.75 4.56 4.30 1ckyA1 TYR 18 HB2 0.08 -0.20 0.12 -0.04 3.06 3.01 1ckyA1 TYR 18 HB3 -0.07 0.11 -0.05 -0.04 2.98 2.94 1ckyA1 TYR 18 HD2 0.06 -0.01 0.00 -0.04 7.15 7.16 1ckyA1 TYR 18 HE2 0.03 0.04 0.02 -0.04 6.85 6.90 1ckyA1 ARG 19 H -0.43 -0.03 -0.29 -0.55 8.46 7.16 1ckyA1 ARG 19 HA -0.19 0.31 0.72 -0.75 4.34 4.43 1ckyA1 ARG 19 HB2 -0.19 0.03 -0.14 -0.04 1.90 1.55 1ckyA1 ARG 19 HB3 -0.63 -0.03 -0.00 -0.04 1.80 1.11 1ckyA1 ARG 19 HG2 -0.16 -0.02 0.11 -0.04 1.67 1.55 1ckyA1 ARG 19 HG3 -0.13 0.06 0.05 -0.04 1.67 1.61 1ckyA1 ARG 19 HD2 -0.05 0.01 0.00 -0.04 3.22 3.14 1ckyA1 ARG 19 HD3 -0.07 0.03 -0.02 -0.04 3.22 3.13 1ckyA1 TYR 20 H -0.10 0.13 -0.55 -0.55 8.29 7.23 1ckyA1 TYR 20 HA 0.04 0.23 0.78 -0.75 4.56 4.85 1ckyA1 TYR 20 HB2 0.07 0.07 -0.55 -0.04 3.06 2.60 1ckyA1 TYR 20 HB3 0.04 0.09 -0.03 -0.04 2.98 3.03 1ckyA1 TYR 20 HD2 0.07 -0.10 -0.14 -0.04 7.15 6.94 1ckyA1 TYR 20 HE2 0.05 -0.02 -0.08 -0.04 6.85 6.76 1ckyA1 ARG 21 H 0.06 0.20 -0.14 -0.55 8.46 8.03 1ckyA1 ARG 21 HA 0.07 0.19 0.85 -0.75 4.34 4.70 1ckyA1 ARG 21 HB2 0.11 -0.03 0.10 -0.04 1.90 2.04 1ckyA1 ARG 21 HB3 0.05 0.04 0.27 -0.04 1.80 2.12 1ckyA1 ARG 21 HG2 0.04 -0.01 0.09 -0.04 1.67 1.75 1ckyA1 ARG 21 HG3 0.06 0.04 0.11 -0.04 1.67 1.84 1ckyA1 ARG 21 HD2 0.09 0.12 0.04 -0.04 3.22 3.43 1ckyA1 ARG 21 HD3 0.07 -0.02 0.07 -0.04 3.22 3.29 1ckyA1 SER 22 H 0.02 -0.00 -0.32 -0.55 8.46 7.61 1ckyA1 SER 22 HA -0.01 0.06 0.23 -0.75 4.49 4.02 1ckyA1 SER 22 HB2 -0.03 0.24 0.20 -0.04 3.95 4.32 1ckyA1 SER 22 HB3 -0.05 0.00 -0.22 -0.04 3.93 3.63 1ckyA1 VAL 23 H 0.01 -0.04 -0.05 -0.55 8.24 7.61 1ckyA1 VAL 23 HA -0.01 0.27 0.80 -0.75 4.13 4.44 1ckyA1 VAL 23 HB 0.01 -0.08 -0.01 -0.04 2.12 2.00 1ckyA1 VAL 23 HG13 -0.00 0.02 -0.09 -0.04 0.97 0.85 1ckyA1 VAL 23 HG23 -0.04 0.08 -0.45 -0.04 0.95 0.49 1ckyA1 ILE 24 H 0.02 0.11 0.01 -0.55 8.25 7.84 1ckyA1 ILE 24 HA 0.01 0.25 0.88 -0.75 4.18 4.57 1ckyA1 ILE 24 HB 0.03 0.03 0.15 -0.04 1.89 2.06 1ckyA1 ILE 24 HG12 0.02 0.05 -0.03 -0.04 1.49 1.48 1ckyA1 ILE 24 HG13 0.01 0.04 -0.46 -0.04 1.21 0.76 1ckyA1 ILE 24 HG23 0.01 0.01 0.10 -0.04 0.93 1.02 1ckyA1 ILE 24 HD13 0.04 0.01 -0.02 -0.04 0.88 0.86 1ckyA1 LYS 25 H 0.01 0.11 -0.42 -0.55 8.42 7.56 1ckyA1 LYS 25 HA 0.01 0.24 0.68 -0.75 4.32 4.49 1ckyA1 LYS 25 HB2 0.03 0.01 -0.22 -0.04 1.87 1.64 1ckyA1 LYS 25 HB3 0.02 -0.03 0.01 -0.04 1.79 1.74 1ckyA1 LYS 25 HG2 0.01 0.00 0.09 -0.04 1.46 1.52 1ckyA1 LYS 25 HG3 0.02 0.05 0.08 -0.04 1.46 1.56 1ckyA1 LYS 25 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1ckyA1 LYS 25 HD3 0.03 -0.01 0.00 -0.04 1.68 1.67 1ckyA1 LYS 25 HE2 0.03 -0.01 0.02 -0.04 2.99 2.98 1ckyA1 LYS 25 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 1ckyA1 ALA 26 H 0.00 0.17 -0.20 -0.55 8.40 7.83 1ckyA1 ALA 26 HA 0.00 0.06 0.13 -0.75 4.34 3.77 1ckyA1 ALA 26 HB3 0.00 0.07 -0.13 -0.04 1.41 1.32