============================================================================= 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. TRP 4 1.040 -3.378 -13.759 0.163 -99.200 -91.000 TRP6 4 1.020 -5.557 -14.402 -0.339 -99.200 -91.000 TRP 12 1.040 8.886 -11.152 8.116 -99.200 -91.000 TRP6 12 1.020 11.090 -11.283 8.845 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zecA13 GLY 1 H 0.01 0.00 0.05 -0.55 8.43 7.94 1zecA13 GLY 1 HA2 0.01 0.01 0.15 -0.51 4.01 3.67 1zecA13 GLY 1 HA3 0.02 -0.09 0.19 -0.51 4.01 3.62 1zecA13 GLY 2 H 0.05 0.18 0.05 -0.55 8.43 8.17 1zecA13 GLY 2 HA2 0.06 0.19 0.80 -0.51 4.01 4.54 1zecA13 GLY 2 HA3 0.08 0.06 0.31 -0.51 4.01 3.95 1zecA13 LYS 3 H 0.08 0.28 0.13 -0.55 8.42 8.35 1zecA13 LYS 3 HA 0.06 0.06 0.37 -0.75 4.32 4.05 1zecA13 LYS 3 HB2 0.06 0.06 0.07 -0.04 1.87 2.01 1zecA13 LYS 3 HB3 0.06 0.06 0.14 -0.04 1.79 2.01 1zecA13 LYS 3 HG2 0.11 -0.01 0.10 -0.04 1.46 1.62 1zecA13 LYS 3 HG3 0.20 0.00 -0.05 -0.04 1.46 1.56 1zecA13 LYS 3 HD2 0.13 0.03 -0.01 -0.04 1.69 1.80 1zecA13 LYS 3 HD3 0.08 0.02 -0.03 -0.04 1.68 1.72 1zecA13 LYS 3 HE2 0.05 0.00 0.03 -0.04 2.99 3.03 1zecA13 LYS 3 HE3 0.06 0.01 0.03 -0.04 2.99 3.05 1zecA13 TRP 4 H 0.27 0.04 -0.57 -0.55 7.97 7.16 1zecA13 TRP 4 HA 0.01 0.09 0.36 -0.75 4.62 4.33 1zecA13 TRP 4 HB2 0.01 -0.01 0.06 -0.04 3.23 3.25 1zecA13 TRP 4 HB3 0.01 0.01 -0.01 -0.04 3.23 3.20 1zecA13 TRP 4 HD1 0.02 -0.01 -0.18 -0.04 7.22 7.00 1zecA13 TRP 4 HE1 0.01 0.02 -0.00 -0.04 10.20 10.18 1zecA13 TRP 4 HE3 0.01 -0.04 0.01 -0.04 7.59 7.53 1zecA13 TRP 4 HZ2 0.01 0.01 0.01 -0.04 7.44 7.43 1zecA13 TRP 4 HZ3 0.01 0.01 0.01 -0.04 7.13 7.11 1zecA13 TRP 4 HH2 0.01 0.02 0.01 -0.04 7.19 7.18 1zecA13 SER 5 H 0.18 0.50 -0.15 -0.55 8.46 8.44 1zecA13 SER 5 HA 0.05 0.22 0.88 -0.75 4.49 4.88 1zecA13 SER 5 HB2 0.14 0.03 0.07 -0.04 3.95 4.16 1zecA13 SER 5 HB3 0.12 -0.03 0.09 -0.04 3.93 4.08 1zecA13 LYS 6 H 0.06 0.25 -0.11 -0.55 8.42 8.06 1zecA13 LYS 6 HA 0.04 0.04 0.29 -0.75 4.32 3.94 1zecA13 LYS 6 HB2 0.03 -0.02 0.10 -0.04 1.87 1.94 1zecA13 LYS 6 HB3 0.01 0.01 0.14 -0.04 1.79 1.91 1zecA13 LYS 6 HG2 0.02 0.02 -0.21 -0.04 1.46 1.25 1zecA13 LYS 6 HG3 0.03 -0.01 -0.03 -0.04 1.46 1.41 1zecA13 LYS 6 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 1zecA13 LYS 6 HD3 0.01 0.03 -0.01 -0.04 1.68 1.66 1zecA13 LYS 6 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1zecA13 LYS 6 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 1zecA13 SER 7 H -0.00 0.19 -0.12 -0.55 8.46 7.98 1zecA13 SER 7 HA 0.01 0.07 0.33 -0.75 4.49 4.15 1zecA13 SER 7 HB2 -0.03 0.03 0.09 -0.04 3.95 4.01 1zecA13 SER 7 HB3 -0.02 0.02 0.03 -0.04 3.93 3.91 1zecA13 SER 8 H 0.03 0.30 -0.25 -0.55 8.46 8.00 1zecA13 SER 8 HA 0.06 0.07 0.58 -0.75 4.49 4.44 1zecA13 SER 8 HB2 0.10 0.13 0.16 -0.04 3.95 4.29 1zecA13 SER 8 HB3 0.12 -0.01 0.08 -0.04 3.93 4.09 1zecA13 VAL 9 H 0.08 0.47 -0.05 -0.55 8.24 8.19 1zecA13 VAL 9 HA 0.13 0.02 0.43 -0.75 4.13 3.95 1zecA13 VAL 9 HB 0.05 0.15 0.13 -0.04 2.12 2.41 1zecA13 VAL 9 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.91 1zecA13 VAL 9 HG23 0.06 0.02 -0.07 -0.04 0.95 0.92 1zecA13 ILE 10 H 0.07 0.36 -0.52 -0.55 8.25 7.60 1zecA13 ILE 10 HA 0.06 0.11 0.69 -0.75 4.18 4.29 1zecA13 ILE 10 HB 0.03 0.13 0.07 -0.04 1.89 2.09 1zecA13 ILE 10 HG12 0.03 -0.01 -0.07 -0.04 1.49 1.40 1zecA13 ILE 10 HG13 0.04 0.14 -0.09 -0.04 1.21 1.25 1zecA13 ILE 10 HG23 0.03 -0.02 0.00 -0.04 0.93 0.90 1zecA13 ILE 10 HD13 0.02 -0.03 -0.12 -0.04 0.88 0.70 1zecA13 GLY 11 H 0.09 0.25 -0.20 -0.55 8.43 8.03 1zecA13 GLY 11 HA2 0.04 0.14 0.78 -0.51 4.01 4.46 1zecA13 GLY 11 HA3 0.03 0.03 0.36 -0.51 4.01 3.92 1zecA13 TRP 12 H 0.23 0.65 0.11 -0.55 7.97 8.42 1zecA13 TRP 12 HA 0.00 -0.04 0.42 -0.75 4.62 4.25 1zecA13 TRP 12 HB2 0.01 0.20 0.18 -0.04 3.23 3.57 1zecA13 TRP 12 HB3 0.01 0.08 0.06 -0.04 3.23 3.33 1zecA13 TRP 12 HD1 0.01 0.00 -0.02 -0.04 7.22 7.17 1zecA13 TRP 12 HE1 0.01 0.00 -0.01 -0.04 10.20 10.16 1zecA13 TRP 12 HE3 0.00 -0.12 -0.16 -0.04 7.59 7.28 1zecA13 TRP 12 HZ2 0.01 0.02 -0.01 -0.04 7.44 7.41 1zecA13 TRP 12 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.07 1zecA13 TRP 12 HH2 0.01 0.04 -0.02 -0.04 7.19 7.17 1zecA13 PRO 13 HA 0.19 0.01 0.44 -0.51 4.44 4.57 1zecA13 PRO 13 HB2 0.07 0.06 -0.05 -0.04 2.28 2.32 1zecA13 PRO 13 HB3 0.07 0.01 0.09 -0.04 2.02 2.14 1zecA13 PRO 13 HG2 0.10 0.16 -0.40 -0.04 2.03 1.85 1zecA13 PRO 13 HG3 0.08 0.12 0.11 -0.04 2.03 2.29 1zecA13 PRO 13 HD2 0.26 -0.00 -0.12 -0.04 3.68 3.77 1zecA13 PRO 13 HD3 0.14 0.09 0.11 -0.04 3.65 3.95 1zecA13 ALA 14 H 0.11 0.24 -0.61 -0.55 8.40 7.59 1zecA13 ALA 14 HA 0.05 0.03 0.40 -0.75 4.34 4.06 1zecA13 ALA 14 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1zecA13 VAL 15 H 0.04 0.53 0.04 -0.55 8.24 8.30 1zecA13 VAL 15 HA -0.08 0.03 0.52 -0.75 4.13 3.85 1zecA13 VAL 15 HB -0.34 -0.03 0.07 -0.04 2.12 1.77 1zecA13 VAL 15 HG13 -0.22 0.05 -0.14 -0.04 0.97 0.62 1zecA13 VAL 15 HG23 -0.91 0.02 0.02 -0.04 0.95 0.04 1zecA13 ARG 16 H 0.24 0.90 0.07 -0.55 8.46 9.12 1zecA13 ARG 16 HA 0.19 -0.01 0.47 -0.75 4.34 4.23 1zecA13 ARG 16 HB2 0.70 -0.00 0.06 -0.04 1.90 2.61 1zecA13 ARG 16 HB3 0.24 0.11 0.10 -0.04 1.80 2.21 1zecA13 ARG 16 HG2 0.14 -0.01 -0.18 -0.04 1.67 1.59 1zecA13 ARG 16 HG3 0.29 -0.03 0.03 -0.04 1.67 1.92 1zecA13 ARG 16 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.19 1zecA13 ARG 16 HD3 0.08 0.02 -0.03 -0.04 3.22 3.25 1zecA13 GLU 17 H 0.12 0.52 -0.25 -0.55 8.60 8.45 1zecA13 GLU 17 HA 0.05 -0.03 0.33 -0.75 4.29 3.89 1zecA13 GLU 17 HB2 0.05 0.10 0.21 -0.04 2.09 2.42 1zecA13 GLU 17 HB3 0.03 -0.07 0.09 -0.04 1.99 2.01 1zecA13 GLU 17 HG2 0.04 -0.07 0.06 -0.04 2.34 2.32 1zecA13 GLU 17 HG3 0.07 0.01 0.11 -0.04 2.34 2.48 1zecA13 ARG 18 H 0.03 0.30 -1.07 -0.55 8.46 7.16 1zecA13 ARG 18 HA 0.01 0.09 0.82 -0.75 4.34 4.51 1zecA13 ARG 18 HB2 -0.01 0.12 0.10 -0.04 1.90 2.07 1zecA13 ARG 18 HB3 -0.03 0.04 0.23 -0.04 1.80 2.00 1zecA13 ARG 18 HG2 -0.02 -0.04 -0.09 -0.04 1.67 1.48 1zecA13 ARG 18 HG3 -0.01 -0.02 0.06 -0.04 1.67 1.66 1zecA13 ARG 18 HD2 -0.04 -0.02 0.00 -0.04 3.22 3.11 1zecA13 ARG 18 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.11 1zecA13 MET 19 H -0.01 0.74 0.26 -0.55 8.47 8.92 1zecA13 MET 19 HA -0.01 -0.02 0.39 -0.75 4.52 4.12 1zecA13 MET 19 HB2 0.05 0.01 0.19 -0.04 2.15 2.36 1zecA13 MET 19 HB3 0.02 -0.01 -0.01 -0.04 2.03 1.98 1zecA13 MET 19 HG2 -0.07 -0.04 0.03 -0.04 2.63 2.52 1zecA13 MET 19 HG3 -0.09 0.20 0.06 -0.04 2.56 2.70 1zecA13 MET 19 HE3 -0.03 0.00 -0.02 -0.04 2.10 2.00 1zecA13 ARG 20 H 0.05 0.70 -0.11 -0.55 8.46 8.54 1zecA13 ARG 20 HA 0.04 -0.00 0.19 -0.75 4.34 3.81 1zecA13 ARG 20 HB2 0.05 0.05 0.02 -0.04 1.90 1.98 1zecA13 ARG 20 HB3 0.03 -0.02 -0.02 -0.04 1.80 1.75 1zecA13 ARG 20 HG2 0.02 0.03 -0.17 -0.04 1.67 1.51 1zecA13 ARG 20 HG3 0.03 -0.04 -0.01 -0.04 1.67 1.61 1zecA13 ARG 20 HD2 0.04 -0.03 -0.05 -0.04 3.22 3.14 1zecA13 ARG 20 HD3 0.03 0.01 -0.04 -0.04 3.22 3.17 1zecA13 ARG 21 H 0.02 0.14 -0.38 -0.55 8.46 7.69 1zecA13 ARG 21 HA 0.01 -0.04 0.32 -0.75 4.34 3.88 1zecA13 ARG 21 HB2 0.01 0.00 0.13 -0.04 1.90 2.00 1zecA13 ARG 21 HB3 0.01 0.21 0.19 -0.04 1.80 2.16 1zecA13 ARG 21 HG2 0.00 -0.04 0.01 -0.04 1.67 1.60 1zecA13 ARG 21 HG3 0.00 0.02 -0.23 -0.04 1.67 1.43 1zecA13 ARG 21 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1zecA13 ARG 21 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 1zecA13 ALA 22 H 0.00 0.31 -0.09 -0.55 8.40 8.08 1zecA13 ALA 22 HA 0.00 -0.07 0.38 -0.75 4.34 3.89 1zecA13 ALA 22 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1zecA13 GLU 23 H 0.01 0.52 -0.33 -0.55 8.60 8.25 1zecA13 GLU 23 HA 0.01 0.12 0.63 -0.75 4.29 4.29 1zecA13 GLU 23 HB2 0.01 -0.10 0.11 -0.04 2.09 2.07 1zecA13 GLU 23 HB3 0.01 0.08 -0.04 -0.04 1.99 2.00 1zecA13 GLU 23 HG2 0.01 -0.01 -0.09 -0.04 2.34 2.21 1zecA13 GLU 23 HG3 0.02 -0.04 0.11 -0.04 2.34 2.39 1zecA13 PRO 24 HA 0.02 0.01 0.36 -0.51 4.44 4.33 1zecA13 PRO 24 HB2 0.02 -0.08 0.18 -0.04 2.28 2.35 1zecA13 PRO 24 HB3 0.02 0.06 -0.02 -0.04 2.02 2.04 1zecA13 PRO 24 HG2 0.01 -0.06 -0.04 -0.04 2.03 1.90 1zecA13 PRO 24 HG3 0.01 -0.01 0.04 -0.04 2.03 2.04 1zecA13 PRO 24 HD2 0.01 -0.00 0.10 -0.04 3.68 3.74 1zecA13 PRO 24 HD3 0.01 0.55 0.13 -0.04 3.65 4.30 1zecA13 ALA 25 H 0.02 0.63 -0.64 -0.55 8.40 7.86 1zecA13 ALA 25 HA 0.01 0.16 0.54 -0.75 4.34 4.30 1zecA13 ALA 25 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37