============================================================================= 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 -0.787 -16.349 -0.728 -99.200 -91.000 TRP6 4 1.020 -1.868 -17.887 0.640 -99.200 -91.000 TRP 12 1.040 8.771 -11.105 8.546 -99.200 -91.000 TRP6 12 1.020 10.814 -11.396 9.624 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zecA12 GLY 1 H 0.04 0.00 0.14 -0.55 8.43 8.06 1zecA12 GLY 1 HA2 0.08 -0.00 0.11 -0.51 4.01 3.69 1zecA12 GLY 1 HA3 0.16 -0.05 0.19 -0.51 4.01 3.80 1zecA12 GLY 2 H 0.29 0.17 0.01 -0.55 8.43 8.36 1zecA12 GLY 2 HA2 0.19 0.04 0.40 -0.51 4.01 4.13 1zecA12 GLY 2 HA3 0.11 0.16 0.46 -0.51 4.01 4.23 1zecA12 LYS 3 H 0.04 0.58 -0.56 -0.55 8.42 7.92 1zecA12 LYS 3 HA 0.02 0.05 0.31 -0.75 4.32 3.95 1zecA12 LYS 3 HB2 -0.13 0.01 0.08 -0.04 1.87 1.78 1zecA12 LYS 3 HB3 -0.10 -0.02 0.14 -0.04 1.79 1.77 1zecA12 LYS 3 HG2 -0.01 -0.00 0.03 -0.04 1.46 1.43 1zecA12 LYS 3 HG3 -0.01 0.14 0.10 -0.04 1.46 1.65 1zecA12 LYS 3 HD2 -0.05 0.01 0.04 -0.04 1.69 1.65 1zecA12 LYS 3 HD3 -0.05 -0.02 0.03 -0.04 1.68 1.60 1zecA12 LYS 3 HE2 -0.01 0.03 0.04 -0.04 2.99 3.00 1zecA12 LYS 3 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 1zecA12 TRP 4 H 0.28 0.80 0.19 -0.55 7.97 8.69 1zecA12 TRP 4 HA 0.02 0.18 0.74 -0.75 4.62 4.80 1zecA12 TRP 4 HB2 0.02 0.08 0.04 -0.04 3.23 3.33 1zecA12 TRP 4 HB3 0.02 -0.00 0.09 -0.04 3.23 3.30 1zecA12 TRP 4 HD1 0.01 -0.09 -0.28 -0.04 7.22 6.82 1zecA12 TRP 4 HE1 0.01 -0.04 -0.08 -0.04 10.20 10.05 1zecA12 TRP 4 HE3 0.02 -0.02 0.06 -0.04 7.59 7.61 1zecA12 TRP 4 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.38 1zecA12 TRP 4 HZ3 0.01 0.00 0.01 -0.04 7.13 7.12 1zecA12 TRP 4 HH2 0.01 0.02 -0.01 -0.04 7.19 7.17 1zecA12 SER 5 H 0.13 0.17 -0.12 -0.55 8.46 8.10 1zecA12 SER 5 HA 0.12 0.05 0.87 -0.75 4.49 4.78 1zecA12 SER 5 HB2 0.16 0.10 -0.12 -0.04 3.95 4.04 1zecA12 SER 5 HB3 0.11 0.09 0.17 -0.04 3.93 4.26 1zecA12 LYS 6 H 0.05 0.14 -0.03 -0.55 8.42 8.03 1zecA12 LYS 6 HA 0.03 0.25 0.76 -0.75 4.32 4.61 1zecA12 LYS 6 HB2 -0.00 0.07 -0.01 -0.04 1.87 1.89 1zecA12 LYS 6 HB3 -0.01 0.06 -0.00 -0.04 1.79 1.80 1zecA12 LYS 6 HG2 0.00 -0.20 0.08 -0.04 1.46 1.30 1zecA12 LYS 6 HG3 -0.03 0.08 -0.02 -0.04 1.46 1.46 1zecA12 LYS 6 HD2 -0.07 0.10 -0.10 -0.04 1.69 1.58 1zecA12 LYS 6 HD3 -0.01 -0.24 -0.32 -0.04 1.68 1.08 1zecA12 LYS 6 HE2 -0.18 0.16 0.03 -0.04 2.99 2.96 1zecA12 LYS 6 HE3 -0.05 -0.07 -0.01 -0.04 2.99 2.82 1zecA12 SER 7 H 0.04 -0.07 0.13 -0.55 8.46 8.01 1zecA12 SER 7 HA 0.03 0.29 0.81 -0.75 4.49 4.87 1zecA12 SER 7 HB2 0.01 0.06 0.02 -0.04 3.95 4.00 1zecA12 SER 7 HB3 0.03 -0.01 0.09 -0.04 3.93 4.00 1zecA12 SER 8 H 0.07 0.05 0.12 -0.55 8.46 8.16 1zecA12 SER 8 HA 0.06 0.11 0.41 -0.75 4.49 4.32 1zecA12 SER 8 HB2 0.11 0.08 0.20 -0.04 3.95 4.30 1zecA12 SER 8 HB3 0.16 0.00 0.11 -0.04 3.93 4.16 1zecA12 VAL 9 H 0.11 -0.01 -0.49 -0.55 8.24 7.31 1zecA12 VAL 9 HA 0.17 0.05 0.29 -0.75 4.13 3.89 1zecA12 VAL 9 HB 0.08 0.06 -0.06 -0.04 2.12 2.16 1zecA12 VAL 9 HG13 0.05 -0.02 -0.40 -0.04 0.97 0.57 1zecA12 VAL 9 HG23 0.04 0.01 0.01 -0.04 0.95 0.97 1zecA12 ILE 10 H 0.08 0.36 -0.73 -0.55 8.25 7.42 1zecA12 ILE 10 HA 0.07 0.15 0.72 -0.75 4.18 4.36 1zecA12 ILE 10 HB 0.04 0.05 0.05 -0.04 1.89 2.00 1zecA12 ILE 10 HG12 0.04 -0.00 -0.09 -0.04 1.49 1.39 1zecA12 ILE 10 HG13 0.05 -0.02 -0.04 -0.04 1.21 1.15 1zecA12 ILE 10 HG23 0.03 -0.01 0.05 -0.04 0.93 0.96 1zecA12 ILE 10 HD13 0.02 -0.01 0.05 -0.04 0.88 0.91 1zecA12 GLY 11 H 0.09 0.37 -0.01 -0.55 8.43 8.33 1zecA12 GLY 11 HA2 0.03 0.15 0.75 -0.51 4.01 4.43 1zecA12 GLY 11 HA3 0.01 0.00 0.34 -0.51 4.01 3.85 1zecA12 TRP 12 H 0.20 0.64 0.12 -0.55 7.97 8.38 1zecA12 TRP 12 HA 0.01 -0.02 0.38 -0.75 4.62 4.23 1zecA12 TRP 12 HB2 0.02 0.10 0.07 -0.04 3.23 3.38 1zecA12 TRP 12 HB3 0.01 0.08 -0.01 -0.04 3.23 3.27 1zecA12 TRP 12 HD1 0.02 -0.04 -0.08 -0.04 7.22 7.08 1zecA12 TRP 12 HE1 0.01 0.00 -0.02 -0.04 10.20 10.15 1zecA12 TRP 12 HE3 0.01 -0.19 -0.08 -0.04 7.59 7.28 1zecA12 TRP 12 HZ2 0.00 0.02 -0.02 -0.04 7.44 7.40 1zecA12 TRP 12 HZ3 0.00 -0.01 -0.08 -0.04 7.13 7.01 1zecA12 TRP 12 HH2 0.00 0.05 -0.04 -0.04 7.19 7.16 1zecA12 PRO 13 HA 0.17 0.01 0.35 -0.51 4.44 4.46 1zecA12 PRO 13 HB2 0.08 0.05 -0.07 -0.04 2.28 2.30 1zecA12 PRO 13 HB3 0.08 0.01 0.07 -0.04 2.02 2.15 1zecA12 PRO 13 HG2 0.11 0.23 -0.33 -0.04 2.03 1.99 1zecA12 PRO 13 HG3 0.09 0.11 0.10 -0.04 2.03 2.28 1zecA12 PRO 13 HD2 0.27 -0.05 -0.26 -0.04 3.68 3.60 1zecA12 PRO 13 HD3 0.18 0.12 0.08 -0.04 3.65 3.98 1zecA12 ALA 14 H 0.11 0.34 -0.71 -0.55 8.40 7.59 1zecA12 ALA 14 HA 0.05 0.07 0.52 -0.75 4.34 4.23 1zecA12 ALA 14 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1zecA12 VAL 15 H 0.04 0.53 0.07 -0.55 8.24 8.33 1zecA12 VAL 15 HA -0.06 0.01 0.45 -0.75 4.13 3.77 1zecA12 VAL 15 HB -0.34 0.09 0.26 -0.04 2.12 2.09 1zecA12 VAL 15 HG13 -0.50 -0.02 -0.05 -0.04 0.97 0.36 1zecA12 VAL 15 HG23 -0.23 0.05 -0.01 -0.04 0.95 0.72 1zecA12 ARG 16 H 0.42 0.85 0.02 -0.55 8.46 9.20 1zecA12 ARG 16 HA 0.34 0.01 0.44 -0.75 4.34 4.37 1zecA12 ARG 16 HB2 0.45 -0.01 -0.00 -0.04 1.90 2.31 1zecA12 ARG 16 HB3 0.18 0.09 -0.05 -0.04 1.80 1.98 1zecA12 ARG 16 HG2 0.13 -0.03 0.01 -0.04 1.67 1.74 1zecA12 ARG 16 HG3 0.15 -0.01 -0.00 -0.04 1.67 1.76 1zecA12 ARG 16 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.11 1zecA12 ARG 16 HD3 -0.04 -0.01 -0.05 -0.04 3.22 3.07 1zecA12 GLU 17 H 0.14 0.30 -0.57 -0.55 8.60 7.92 1zecA12 GLU 17 HA 0.06 0.02 0.40 -0.75 4.29 4.02 1zecA12 GLU 17 HB2 0.06 0.17 0.20 -0.04 2.09 2.48 1zecA12 GLU 17 HB3 0.04 -0.08 0.13 -0.04 1.99 2.05 1zecA12 GLU 17 HG2 0.08 0.02 0.09 -0.04 2.34 2.48 1zecA12 GLU 17 HG3 0.05 -0.06 0.06 -0.04 2.34 2.35 1zecA12 ARG 18 H 0.06 0.33 -0.81 -0.55 8.46 7.49 1zecA12 ARG 18 HA 0.02 0.13 0.84 -0.75 4.34 4.57 1zecA12 ARG 18 HB2 0.00 0.08 0.08 -0.04 1.90 2.02 1zecA12 ARG 18 HB3 -0.00 -0.00 0.28 -0.04 1.80 2.03 1zecA12 ARG 18 HG2 -0.00 -0.05 -0.17 -0.04 1.67 1.40 1zecA12 ARG 18 HG3 -0.00 -0.00 0.03 -0.04 1.67 1.66 1zecA12 ARG 18 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.13 1zecA12 ARG 18 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1zecA12 MET 19 H 0.03 0.68 0.24 -0.55 8.47 8.88 1zecA12 MET 19 HA 0.02 -0.05 0.30 -0.75 4.52 4.04 1zecA12 MET 19 HB2 0.12 0.04 0.11 -0.04 2.15 2.38 1zecA12 MET 19 HB3 0.08 0.01 -0.01 -0.04 2.03 2.06 1zecA12 MET 19 HG2 -0.03 0.11 0.13 -0.04 2.63 2.81 1zecA12 MET 19 HG3 -0.02 -0.05 -0.02 -0.04 2.56 2.43 1zecA12 MET 19 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 1zecA12 ARG 20 H 0.07 0.45 -0.46 -0.55 8.46 7.96 1zecA12 ARG 20 HA 0.05 -0.03 0.22 -0.75 4.34 3.82 1zecA12 ARG 20 HB2 0.05 0.13 0.06 -0.04 1.90 2.10 1zecA12 ARG 20 HB3 0.04 0.00 -0.05 -0.04 1.80 1.75 1zecA12 ARG 20 HG2 0.02 0.02 -0.14 -0.04 1.67 1.54 1zecA12 ARG 20 HG3 0.03 -0.06 0.01 -0.04 1.67 1.60 1zecA12 ARG 20 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.13 1zecA12 ARG 20 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 1zecA12 ARG 21 H 0.03 0.26 -0.33 -0.55 8.46 7.87 1zecA12 ARG 21 HA 0.02 0.00 0.38 -0.75 4.34 3.99 1zecA12 ARG 21 HB2 0.02 0.01 0.14 -0.04 1.90 2.03 1zecA12 ARG 21 HB3 0.01 -0.01 0.20 -0.04 1.80 1.96 1zecA12 ARG 21 HG2 0.01 0.01 -0.18 -0.04 1.67 1.46 1zecA12 ARG 21 HG3 0.01 -0.03 0.00 -0.04 1.67 1.62 1zecA12 ARG 21 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 1zecA12 ARG 21 HD3 0.01 0.01 0.04 -0.04 3.22 3.24 1zecA12 ALA 22 H 0.01 0.17 -0.06 -0.55 8.40 7.98 1zecA12 ALA 22 HA 0.01 -0.04 0.35 -0.75 4.34 3.90 1zecA12 ALA 22 HB3 0.01 -0.02 0.03 -0.04 1.41 1.39 1zecA12 GLU 23 H 0.02 0.57 -0.52 -0.55 8.60 8.12 1zecA12 GLU 23 HA 0.02 0.12 0.61 -0.75 4.29 4.28 1zecA12 GLU 23 HB2 0.02 -0.09 0.07 -0.04 2.09 2.05 1zecA12 GLU 23 HB3 0.02 0.07 -0.08 -0.04 1.99 1.96 1zecA12 GLU 23 HG2 0.02 -0.05 -0.11 -0.04 2.34 2.16 1zecA12 GLU 23 HG3 0.04 -0.05 0.08 -0.04 2.34 2.36 1zecA12 PRO 24 HA 0.03 -0.03 0.49 -0.51 4.44 4.42 1zecA12 PRO 24 HB2 0.01 -0.10 0.22 -0.04 2.28 2.38 1zecA12 PRO 24 HB3 0.02 0.12 0.16 -0.04 2.02 2.28 1zecA12 PRO 24 HG2 0.01 -0.08 0.09 -0.04 2.03 2.02 1zecA12 PRO 24 HG3 0.01 -0.00 0.12 -0.04 2.03 2.12 1zecA12 PRO 24 HD2 0.01 -0.02 0.10 -0.04 3.68 3.74 1zecA12 PRO 24 HD3 0.02 0.59 0.17 -0.04 3.65 4.39 1zecA12 ALA 25 H 0.03 0.75 0.20 -0.55 8.40 8.84 1zecA12 ALA 25 HA 0.01 0.19 0.63 -0.75 4.34 4.41 1zecA12 ALA 25 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36