============================================================================= 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 -4.435 -6.713 -2.737 -99.200 -91.000 TRP6 4 1.020 -6.180 -5.212 -2.398 -99.200 -91.000 TRP 12 1.040 9.102 -10.827 7.807 -99.200 -91.000 TRP6 12 1.020 11.285 -11.018 8.577 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zecA15 GLY 1 H 0.06 0.00 0.20 -0.55 8.43 8.14 1zecA15 GLY 1 HA2 0.10 -0.05 0.14 -0.51 4.01 3.69 1zecA15 GLY 1 HA3 0.07 -0.04 0.19 -0.51 4.01 3.73 1zecA15 GLY 2 H 0.13 0.16 0.17 -0.55 8.43 8.34 1zecA15 GLY 2 HA2 0.06 0.12 0.29 -0.51 4.01 3.97 1zecA15 GLY 2 HA3 0.10 0.21 0.81 -0.51 4.01 4.62 1zecA15 LYS 3 H -0.02 0.25 0.13 -0.55 8.42 8.23 1zecA15 LYS 3 HA -0.09 0.08 0.29 -0.75 4.32 3.84 1zecA15 LYS 3 HB2 -0.29 0.06 0.13 -0.04 1.87 1.72 1zecA15 LYS 3 HB3 -0.15 0.04 0.15 -0.04 1.79 1.79 1zecA15 LYS 3 HG2 -0.30 -0.12 -0.03 -0.04 1.46 0.98 1zecA15 LYS 3 HG3 -0.98 0.05 -0.18 -0.04 1.46 0.30 1zecA15 LYS 3 HD2 -0.11 0.01 0.04 -0.04 1.69 1.58 1zecA15 LYS 3 HD3 -0.18 0.03 -0.02 -0.04 1.68 1.47 1zecA15 LYS 3 HE2 -0.15 0.03 0.00 -0.04 2.99 2.83 1zecA15 LYS 3 HE3 -0.35 0.01 -0.01 -0.04 2.99 2.59 1zecA15 TRP 4 H 0.18 0.02 -0.90 -0.55 7.97 6.71 1zecA15 TRP 4 HA 0.01 0.17 0.65 -0.75 4.62 4.70 1zecA15 TRP 4 HB2 0.01 -0.04 0.01 -0.04 3.23 3.17 1zecA15 TRP 4 HB3 0.01 0.04 0.03 -0.04 3.23 3.27 1zecA15 TRP 4 HD1 0.00 -0.04 -0.18 -0.04 7.22 6.96 1zecA15 TRP 4 HE1 0.00 0.04 -0.06 -0.04 10.20 10.13 1zecA15 TRP 4 HE3 0.01 -0.01 0.03 -0.04 7.59 7.58 1zecA15 TRP 4 HZ2 0.00 0.02 -0.03 -0.04 7.44 7.39 1zecA15 TRP 4 HZ3 0.00 0.02 -0.00 -0.04 7.13 7.11 1zecA15 TRP 4 HH2 0.00 0.02 -0.01 -0.04 7.19 7.16 1zecA15 SER 5 H 0.18 0.48 0.17 -0.55 8.46 8.74 1zecA15 SER 5 HA 0.12 0.08 0.36 -0.75 4.49 4.29 1zecA15 SER 5 HB2 0.08 0.09 0.09 -0.04 3.95 4.16 1zecA15 SER 5 HB3 0.08 0.01 0.17 -0.04 3.93 4.15 1zecA15 LYS 6 H 0.07 0.33 -1.13 -0.55 8.42 7.14 1zecA15 LYS 6 HA 0.03 0.01 0.32 -0.75 4.32 3.93 1zecA15 LYS 6 HB2 0.04 0.04 0.10 -0.04 1.87 2.01 1zecA15 LYS 6 HB3 0.02 0.00 0.01 -0.04 1.79 1.78 1zecA15 LYS 6 HG2 -0.02 0.14 -0.02 -0.04 1.46 1.52 1zecA15 LYS 6 HG3 -0.04 0.02 0.07 -0.04 1.46 1.47 1zecA15 LYS 6 HD2 -0.07 0.04 0.04 -0.04 1.69 1.66 1zecA15 LYS 6 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 1zecA15 LYS 6 HE2 0.00 -0.14 -0.16 -0.04 2.99 2.65 1zecA15 LYS 6 HE3 -0.05 0.02 -0.08 -0.04 2.99 2.84 1zecA15 SER 7 H 0.07 0.25 -0.23 -0.55 8.46 8.00 1zecA15 SER 7 HA 0.04 0.06 0.35 -0.75 4.49 4.19 1zecA15 SER 7 HB2 0.05 0.03 0.11 -0.04 3.95 4.09 1zecA15 SER 7 HB3 0.05 0.01 -0.01 -0.04 3.93 3.95 1zecA15 SER 8 H 0.07 0.56 -0.51 -0.55 8.46 8.03 1zecA15 SER 8 HA 0.06 0.18 0.94 -0.75 4.49 4.91 1zecA15 SER 8 HB2 0.06 -0.01 0.01 -0.04 3.95 3.97 1zecA15 SER 8 HB3 0.09 0.07 0.07 -0.04 3.93 4.12 1zecA15 VAL 9 H 0.08 0.29 0.07 -0.55 8.24 8.12 1zecA15 VAL 9 HA 0.16 0.12 0.70 -0.75 4.13 4.35 1zecA15 VAL 9 HB 0.04 0.02 0.06 -0.04 2.12 2.19 1zecA15 VAL 9 HG13 0.00 0.00 0.00 -0.04 0.97 0.94 1zecA15 VAL 9 HG23 0.05 0.05 -0.18 -0.04 0.95 0.83 1zecA15 ILE 10 H 0.07 0.53 0.04 -0.55 8.25 8.34 1zecA15 ILE 10 HA 0.06 0.16 0.66 -0.75 4.18 4.30 1zecA15 ILE 10 HB 0.04 0.04 -0.02 -0.04 1.89 1.91 1zecA15 ILE 10 HG12 0.02 0.02 -0.04 -0.04 1.49 1.45 1zecA15 ILE 10 HG13 0.03 0.02 0.01 -0.04 1.21 1.23 1zecA15 ILE 10 HG23 0.03 0.00 0.01 -0.04 0.93 0.93 1zecA15 ILE 10 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 1zecA15 GLY 11 H 0.10 0.07 -0.46 -0.55 8.43 7.59 1zecA15 GLY 11 HA2 0.05 0.19 0.67 -0.51 4.01 4.40 1zecA15 GLY 11 HA3 0.04 0.09 0.25 -0.51 4.01 3.89 1zecA15 TRP 12 H 0.24 0.20 -0.17 -0.55 7.97 7.68 1zecA15 TRP 12 HA 0.00 -0.00 0.42 -0.75 4.62 4.29 1zecA15 TRP 12 HB2 0.00 0.18 0.24 -0.04 3.23 3.62 1zecA15 TRP 12 HB3 0.00 0.09 0.09 -0.04 3.23 3.38 1zecA15 TRP 12 HD1 0.01 0.07 0.06 -0.04 7.22 7.31 1zecA15 TRP 12 HE1 0.01 0.00 0.01 -0.04 10.20 10.17 1zecA15 TRP 12 HE3 0.00 -0.16 -0.12 -0.04 7.59 7.27 1zecA15 TRP 12 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 1zecA15 TRP 12 HZ3 0.00 -0.02 -0.01 -0.04 7.13 7.05 1zecA15 TRP 12 HH2 0.00 0.04 -0.02 -0.04 7.19 7.17 1zecA15 PRO 13 HA 0.16 0.01 0.40 -0.51 4.44 4.50 1zecA15 PRO 13 HB2 0.06 0.06 -0.07 -0.04 2.28 2.29 1zecA15 PRO 13 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 1zecA15 PRO 13 HG2 0.10 0.23 -0.38 -0.04 2.03 1.93 1zecA15 PRO 13 HG3 0.07 0.08 0.08 -0.04 2.03 2.22 1zecA15 PRO 13 HD2 0.26 -0.06 -0.13 -0.04 3.68 3.71 1zecA15 PRO 13 HD3 0.12 0.10 0.10 -0.04 3.65 3.93 1zecA15 ALA 14 H 0.13 0.30 -0.99 -0.55 8.40 7.29 1zecA15 ALA 14 HA 0.05 0.12 0.71 -0.75 4.34 4.47 1zecA15 ALA 14 HB3 0.03 0.03 0.09 -0.04 1.41 1.53 1zecA15 VAL 15 H 0.06 0.50 0.21 -0.55 8.24 8.47 1zecA15 VAL 15 HA -0.06 0.05 0.49 -0.75 4.13 3.85 1zecA15 VAL 15 HB -0.30 -0.02 0.07 -0.04 2.12 1.83 1zecA15 VAL 15 HG13 -0.18 0.06 -0.11 -0.04 0.97 0.71 1zecA15 VAL 15 HG23 -0.74 0.02 0.05 -0.04 0.95 0.24 1zecA15 ARG 16 H 0.28 0.86 0.08 -0.55 8.46 9.12 1zecA15 ARG 16 HA 0.19 0.03 0.50 -0.75 4.34 4.30 1zecA15 ARG 16 HB2 0.70 0.03 0.02 -0.04 1.90 2.61 1zecA15 ARG 16 HB3 0.23 0.07 -0.03 -0.04 1.80 2.03 1zecA15 ARG 16 HG2 0.16 0.00 -0.09 -0.04 1.67 1.69 1zecA15 ARG 16 HG3 0.37 -0.01 0.02 -0.04 1.67 2.01 1zecA15 ARG 16 HD2 -0.05 -0.02 -0.04 -0.04 3.22 3.07 1zecA15 ARG 16 HD3 0.04 0.02 -0.05 -0.04 3.22 3.19 1zecA15 GLU 17 H 0.13 0.21 -0.52 -0.55 8.60 7.88 1zecA15 GLU 17 HA 0.06 -0.00 0.35 -0.75 4.29 3.94 1zecA15 GLU 17 HB2 0.06 0.19 0.21 -0.04 2.09 2.50 1zecA15 GLU 17 HB3 0.04 -0.04 0.07 -0.04 1.99 2.01 1zecA15 GLU 17 HG2 0.04 0.01 0.10 -0.04 2.34 2.45 1zecA15 GLU 17 HG3 0.03 -0.06 0.08 -0.04 2.34 2.36 1zecA15 ARG 18 H 0.04 0.22 -0.98 -0.55 8.46 7.18 1zecA15 ARG 18 HA 0.01 0.13 0.83 -0.75 4.34 4.56 1zecA15 ARG 18 HB2 -0.00 0.15 0.08 -0.04 1.90 2.09 1zecA15 ARG 18 HB3 -0.02 0.01 0.16 -0.04 1.80 1.91 1zecA15 ARG 18 HG2 -0.01 -0.04 -0.07 -0.04 1.67 1.52 1zecA15 ARG 18 HG3 -0.00 0.00 0.05 -0.04 1.67 1.68 1zecA15 ARG 18 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 1zecA15 ARG 18 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.10 1zecA15 MET 19 H 0.01 0.73 0.21 -0.55 8.47 8.87 1zecA15 MET 19 HA -0.00 0.01 0.44 -0.75 4.52 4.21 1zecA15 MET 19 HB2 0.02 0.04 0.19 -0.04 2.15 2.36 1zecA15 MET 19 HB3 0.01 -0.02 -0.01 -0.04 2.03 1.97 1zecA15 MET 19 HG2 -0.07 0.09 0.09 -0.04 2.63 2.70 1zecA15 MET 19 HG3 -0.08 -0.05 0.01 -0.04 2.56 2.40 1zecA15 MET 19 HE3 -0.03 -0.03 -0.18 -0.04 2.10 1.82 1zecA15 ARG 20 H 0.05 0.67 -0.08 -0.55 8.46 8.54 1zecA15 ARG 20 HA 0.04 0.04 0.25 -0.75 4.34 3.91 1zecA15 ARG 20 HB2 0.06 0.06 0.06 -0.04 1.90 2.04 1zecA15 ARG 20 HB3 0.04 -0.04 0.00 -0.04 1.80 1.75 1zecA15 ARG 20 HG2 0.03 0.03 -0.16 -0.04 1.67 1.52 1zecA15 ARG 20 HG3 0.04 -0.04 -0.03 -0.04 1.67 1.60 1zecA15 ARG 20 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14 1zecA15 ARG 20 HD3 0.04 -0.03 -0.06 -0.04 3.22 3.13 1zecA15 ARG 21 H 0.03 0.12 -0.39 -0.55 8.46 7.67 1zecA15 ARG 21 HA 0.01 -0.03 0.28 -0.75 4.34 3.85 1zecA15 ARG 21 HB2 0.01 0.04 0.11 -0.04 1.90 2.03 1zecA15 ARG 21 HB3 0.01 0.28 0.12 -0.04 1.80 2.17 1zecA15 ARG 21 HG2 0.01 -0.04 0.01 -0.04 1.67 1.60 1zecA15 ARG 21 HG3 0.01 0.02 -0.26 -0.04 1.67 1.39 1zecA15 ARG 21 HD2 0.01 0.02 0.04 -0.04 3.22 3.24 1zecA15 ARG 21 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 1zecA15 ALA 22 H 0.01 0.38 -0.22 -0.55 8.40 8.03 1zecA15 ALA 22 HA 0.00 -0.05 0.41 -0.75 4.34 3.95 1zecA15 ALA 22 HB3 -0.00 -0.00 0.10 -0.04 1.41 1.47 1zecA15 GLU 23 H 0.01 0.51 -0.13 -0.55 8.60 8.44 1zecA15 GLU 23 HA 0.01 0.15 0.81 -0.75 4.29 4.50 1zecA15 GLU 23 HB2 0.01 0.01 0.16 -0.04 2.09 2.22 1zecA15 GLU 23 HB3 0.01 -0.10 0.16 -0.04 1.99 2.02 1zecA15 GLU 23 HG2 0.00 0.07 -0.04 -0.04 2.34 2.34 1zecA15 GLU 23 HG3 0.00 -0.05 -0.36 -0.04 2.34 1.89 1zecA15 PRO 24 HA 0.02 0.01 0.34 -0.51 4.44 4.30 1zecA15 PRO 24 HB2 0.01 -0.09 0.14 -0.04 2.28 2.30 1zecA15 PRO 24 HB3 0.02 0.09 -0.10 -0.04 2.02 1.98 1zecA15 PRO 24 HG2 0.01 -0.07 -0.04 -0.04 2.03 1.89 1zecA15 PRO 24 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 1zecA15 PRO 24 HD2 0.01 0.01 0.01 -0.04 3.68 3.67 1zecA15 PRO 24 HD3 0.01 0.52 -0.30 -0.04 3.65 3.83 1zecA15 ALA 25 H 0.02 0.66 -0.38 -0.55 8.40 8.15 1zecA15 ALA 25 HA 0.01 0.09 0.21 -0.75 4.34 3.89 1zecA15 ALA 25 HB3 0.01 0.00 0.03 -0.04 1.41 1.42