============================================================================= 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 1.947 -13.761 0.368 -99.200 -91.000 TRP6 4 1.020 1.409 -15.889 -0.411 -99.200 -91.000 TRP 12 1.040 9.078 -10.946 7.839 -99.200 -91.000 TRP6 12 1.020 11.300 -10.968 8.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zecA16 GLY 1 H -0.01 0.00 0.18 -0.55 8.43 8.06 1zecA16 GLY 1 HA2 -0.02 -0.02 0.13 -0.51 4.01 3.60 1zecA16 GLY 1 HA3 -0.01 -0.02 0.18 -0.51 4.01 3.66 1zecA16 GLY 2 H 0.00 0.27 0.13 -0.55 8.43 8.28 1zecA16 GLY 2 HA2 0.02 0.08 0.25 -0.51 4.01 3.85 1zecA16 GLY 2 HA3 0.03 0.04 0.77 -0.51 4.01 4.34 1zecA16 LYS 3 H 0.07 0.05 0.06 -0.55 8.42 8.04 1zecA16 LYS 3 HA 0.09 0.23 0.80 -0.75 4.32 4.69 1zecA16 LYS 3 HB2 0.11 -0.10 0.10 -0.04 1.87 1.94 1zecA16 LYS 3 HB3 0.12 0.06 0.01 -0.04 1.79 1.95 1zecA16 LYS 3 HG2 0.06 0.08 -0.05 -0.04 1.46 1.51 1zecA16 LYS 3 HG3 0.05 -0.08 -0.10 -0.04 1.46 1.29 1zecA16 LYS 3 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.68 1zecA16 LYS 3 HD3 0.05 0.03 -0.01 -0.04 1.68 1.71 1zecA16 LYS 3 HE2 0.03 0.02 -0.03 -0.04 2.99 2.98 1zecA16 LYS 3 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1zecA16 TRP 4 H 0.19 -0.01 -0.11 -0.55 7.97 7.49 1zecA16 TRP 4 HA 0.02 0.18 0.50 -0.75 4.62 4.56 1zecA16 TRP 4 HB2 0.01 0.18 -0.23 -0.04 3.23 3.16 1zecA16 TRP 4 HB3 0.01 -0.13 0.09 -0.04 3.23 3.16 1zecA16 TRP 4 HD1 0.03 -0.05 -0.12 -0.04 7.22 7.03 1zecA16 TRP 4 HE1 0.04 0.01 -0.04 -0.04 10.20 10.17 1zecA16 TRP 4 HE3 0.01 0.08 0.04 -0.04 7.59 7.69 1zecA16 TRP 4 HZ2 0.03 0.01 -0.01 -0.04 7.44 7.43 1zecA16 TRP 4 HZ3 0.01 0.02 0.02 -0.04 7.13 7.14 1zecA16 TRP 4 HH2 0.02 0.01 0.00 -0.04 7.19 7.18 1zecA16 SER 5 H 0.43 0.23 0.07 -0.55 8.46 8.65 1zecA16 SER 5 HA 0.20 0.03 0.47 -0.75 4.49 4.43 1zecA16 SER 5 HB2 0.14 0.03 0.21 -0.04 3.95 4.30 1zecA16 SER 5 HB3 0.13 0.06 0.17 -0.04 3.93 4.24 1zecA16 LYS 6 H 0.07 0.63 -0.03 -0.55 8.42 8.54 1zecA16 LYS 6 HA 0.05 0.25 0.86 -0.75 4.32 4.74 1zecA16 LYS 6 HB2 0.05 -0.32 0.05 -0.04 1.87 1.61 1zecA16 LYS 6 HB3 0.02 0.07 0.21 -0.04 1.79 2.05 1zecA16 LYS 6 HG2 0.02 0.11 0.13 -0.04 1.46 1.68 1zecA16 LYS 6 HG3 0.02 0.04 -0.14 -0.04 1.46 1.34 1zecA16 LYS 6 HD2 0.03 0.06 0.10 -0.04 1.69 1.84 1zecA16 LYS 6 HD3 0.04 -0.12 0.05 -0.04 1.68 1.60 1zecA16 LYS 6 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1zecA16 LYS 6 HE3 0.02 0.03 -0.02 -0.04 2.99 2.99 1zecA16 SER 7 H 0.02 0.10 0.20 -0.55 8.46 8.24 1zecA16 SER 7 HA 0.03 0.27 0.81 -0.75 4.49 4.84 1zecA16 SER 7 HB2 0.01 0.10 0.11 -0.04 3.95 4.12 1zecA16 SER 7 HB3 -0.00 -0.05 0.17 -0.04 3.93 4.01 1zecA16 SER 8 H 0.02 0.16 0.17 -0.55 8.46 8.25 1zecA16 SER 8 HA 0.04 0.11 0.41 -0.75 4.49 4.30 1zecA16 SER 8 HB2 0.07 0.03 0.04 -0.04 3.95 4.05 1zecA16 SER 8 HB3 0.05 0.07 0.09 -0.04 3.93 4.10 1zecA16 VAL 9 H 0.09 0.01 -0.64 -0.55 8.24 7.15 1zecA16 VAL 9 HA 0.16 0.06 0.32 -0.75 4.13 3.92 1zecA16 VAL 9 HB 0.11 -0.19 -0.09 -0.04 2.12 1.91 1zecA16 VAL 9 HG13 0.06 0.04 -0.45 -0.04 0.97 0.58 1zecA16 VAL 9 HG23 0.04 0.03 0.00 -0.04 0.95 0.98 1zecA16 ILE 10 H 0.08 0.42 -0.60 -0.55 8.25 7.60 1zecA16 ILE 10 HA 0.07 0.14 0.69 -0.75 4.18 4.32 1zecA16 ILE 10 HB 0.04 0.09 0.08 -0.04 1.89 2.06 1zecA16 ILE 10 HG12 0.04 -0.02 -0.05 -0.04 1.49 1.41 1zecA16 ILE 10 HG13 0.05 0.02 0.01 -0.04 1.21 1.24 1zecA16 ILE 10 HG23 0.03 -0.01 0.07 -0.04 0.93 0.98 1zecA16 ILE 10 HD13 0.03 -0.01 0.08 -0.04 0.88 0.93 1zecA16 GLY 11 H 0.10 0.31 -0.19 -0.55 8.43 8.11 1zecA16 GLY 11 HA2 0.05 0.17 0.78 -0.51 4.01 4.51 1zecA16 GLY 11 HA3 0.04 0.02 0.31 -0.51 4.01 3.87 1zecA16 TRP 12 H 0.24 0.53 0.10 -0.55 7.97 8.29 1zecA16 TRP 12 HA 0.01 -0.02 0.38 -0.75 4.62 4.24 1zecA16 TRP 12 HB2 0.02 0.08 0.13 -0.04 3.23 3.42 1zecA16 TRP 12 HB3 0.02 0.12 0.06 -0.04 3.23 3.38 1zecA16 TRP 12 HD1 0.04 -0.03 -0.03 -0.04 7.22 7.16 1zecA16 TRP 12 HE1 0.04 0.00 -0.02 -0.04 10.20 10.19 1zecA16 TRP 12 HE3 0.01 -0.12 -0.21 -0.04 7.59 7.24 1zecA16 TRP 12 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.42 1zecA16 TRP 12 HZ3 0.01 -0.01 -0.01 -0.04 7.13 7.08 1zecA16 TRP 12 HH2 0.01 0.04 -0.02 -0.04 7.19 7.18 1zecA16 PRO 13 HA 0.19 0.01 0.40 -0.51 4.44 4.53 1zecA16 PRO 13 HB2 0.08 0.07 -0.05 -0.04 2.28 2.33 1zecA16 PRO 13 HB3 0.07 0.02 0.07 -0.04 2.02 2.14 1zecA16 PRO 13 HG2 0.11 0.13 -0.51 -0.04 2.03 1.73 1zecA16 PRO 13 HG3 0.08 0.11 0.06 -0.04 2.03 2.24 1zecA16 PRO 13 HD2 0.27 -0.04 -0.17 -0.04 3.68 3.71 1zecA16 PRO 13 HD3 0.14 0.12 0.09 -0.04 3.65 3.95 1zecA16 ALA 14 H 0.11 0.25 -0.52 -0.55 8.40 7.70 1zecA16 ALA 14 HA 0.06 0.03 0.37 -0.75 4.34 4.04 1zecA16 ALA 14 HB3 0.03 0.02 0.10 -0.04 1.41 1.53 1zecA16 VAL 15 H 0.06 0.53 -0.05 -0.55 8.24 8.24 1zecA16 VAL 15 HA -0.06 0.03 0.47 -0.75 4.13 3.82 1zecA16 VAL 15 HB -0.30 -0.03 0.06 -0.04 2.12 1.81 1zecA16 VAL 15 HG13 -0.17 0.05 -0.14 -0.04 0.97 0.67 1zecA16 VAL 15 HG23 -0.80 0.02 0.02 -0.04 0.95 0.14 1zecA16 ARG 16 H 0.27 0.86 0.05 -0.55 8.46 9.08 1zecA16 ARG 16 HA 0.18 -0.01 0.49 -0.75 4.34 4.25 1zecA16 ARG 16 HB2 0.77 -0.01 0.06 -0.04 1.90 2.67 1zecA16 ARG 16 HB3 0.26 0.11 0.12 -0.04 1.80 2.25 1zecA16 ARG 16 HG2 0.15 -0.00 -0.15 -0.04 1.67 1.63 1zecA16 ARG 16 HG3 0.32 -0.03 0.02 -0.04 1.67 1.95 1zecA16 ARG 16 HD2 0.06 0.00 -0.03 -0.04 3.22 3.20 1zecA16 ARG 16 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.15 1zecA16 GLU 17 H 0.13 0.59 -0.20 -0.55 8.60 8.58 1zecA16 GLU 17 HA 0.06 -0.03 0.35 -0.75 4.29 3.92 1zecA16 GLU 17 HB2 0.06 0.13 0.21 -0.04 2.09 2.45 1zecA16 GLU 17 HB3 0.04 -0.05 0.06 -0.04 1.99 1.99 1zecA16 GLU 17 HG2 0.04 -0.06 -0.01 -0.04 2.34 2.28 1zecA16 GLU 17 HG3 0.04 -0.05 0.06 -0.04 2.34 2.35 1zecA16 ARG 18 H 0.03 0.31 -0.89 -0.55 8.46 7.36 1zecA16 ARG 18 HA 0.01 0.10 0.83 -0.75 4.34 4.53 1zecA16 ARG 18 HB2 -0.00 0.06 0.05 -0.04 1.90 1.97 1zecA16 ARG 18 HB3 -0.02 0.04 0.19 -0.04 1.80 1.97 1zecA16 ARG 18 HG2 -0.02 -0.03 -0.14 -0.04 1.67 1.44 1zecA16 ARG 18 HG3 -0.00 -0.03 0.06 -0.04 1.67 1.66 1zecA16 ARG 18 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.12 1zecA16 ARG 18 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1zecA16 MET 19 H 0.01 0.75 0.23 -0.55 8.47 8.91 1zecA16 MET 19 HA -0.01 -0.02 0.42 -0.75 4.52 4.16 1zecA16 MET 19 HB2 0.04 0.05 0.19 -0.04 2.15 2.39 1zecA16 MET 19 HB3 0.01 -0.02 0.02 -0.04 2.03 2.00 1zecA16 MET 19 HG2 -0.07 -0.04 0.03 -0.04 2.63 2.51 1zecA16 MET 19 HG3 -0.07 0.15 0.09 -0.04 2.56 2.69 1zecA16 MET 19 HE3 -0.09 -0.00 -0.02 -0.04 2.10 1.95 1zecA16 ARG 20 H 0.04 0.56 -0.23 -0.55 8.46 8.28 1zecA16 ARG 20 HA 0.03 -0.02 0.18 -0.75 4.34 3.78 1zecA16 ARG 20 HB2 0.05 0.03 0.02 -0.04 1.90 1.96 1zecA16 ARG 20 HB3 0.03 0.00 -0.01 -0.04 1.80 1.78 1zecA16 ARG 20 HG2 0.02 0.06 -0.29 -0.04 1.67 1.42 1zecA16 ARG 20 HG3 0.03 -0.06 -0.06 -0.04 1.67 1.54 1zecA16 ARG 20 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.14 1zecA16 ARG 20 HD3 0.03 0.04 -0.02 -0.04 3.22 3.23 1zecA16 ARG 21 H 0.02 0.14 -0.26 -0.55 8.46 7.81 1zecA16 ARG 21 HA 0.01 -0.04 0.30 -0.75 4.34 3.86 1zecA16 ARG 21 HB2 0.01 -0.00 0.14 -0.04 1.90 2.01 1zecA16 ARG 21 HB3 0.01 0.24 0.15 -0.04 1.80 2.15 1zecA16 ARG 21 HG2 0.00 0.02 -0.20 -0.04 1.67 1.45 1zecA16 ARG 21 HG3 0.01 -0.05 0.02 -0.04 1.67 1.61 1zecA16 ARG 21 HD2 0.00 -0.05 -0.00 -0.04 3.22 3.13 1zecA16 ARG 21 HD3 0.01 -0.00 0.05 -0.04 3.22 3.23 1zecA16 ALA 22 H 0.00 0.32 -0.26 -0.55 8.40 7.92 1zecA16 ALA 22 HA 0.00 -0.06 0.42 -0.75 4.34 3.95 1zecA16 ALA 22 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 1zecA16 GLU 23 H 0.01 0.67 -0.05 -0.55 8.60 8.68 1zecA16 GLU 23 HA 0.01 0.13 0.72 -0.75 4.29 4.40 1zecA16 GLU 23 HB2 0.01 -0.04 0.12 -0.04 2.09 2.14 1zecA16 GLU 23 HB3 0.01 -0.09 0.10 -0.04 1.99 1.97 1zecA16 GLU 23 HG2 0.00 0.11 0.03 -0.04 2.34 2.44 1zecA16 GLU 23 HG3 0.00 -0.05 -0.39 -0.04 2.34 1.86 1zecA16 PRO 24 HA 0.02 -0.05 0.39 -0.51 4.44 4.29 1zecA16 PRO 24 HB2 0.01 -0.06 0.13 -0.04 2.28 2.33 1zecA16 PRO 24 HB3 0.02 0.01 -0.13 -0.04 2.02 1.88 1zecA16 PRO 24 HG2 0.01 -0.06 0.04 -0.04 2.03 1.99 1zecA16 PRO 24 HG3 0.01 0.02 0.02 -0.04 2.03 2.04 1zecA16 PRO 24 HD2 0.01 0.01 0.05 -0.04 3.68 3.71 1zecA16 PRO 24 HD3 0.01 0.45 -0.16 -0.04 3.65 3.90 1zecA16 ALA 25 H 0.02 0.71 0.25 -0.55 8.40 8.84 1zecA16 ALA 25 HA 0.02 0.18 0.55 -0.75 4.34 4.33 1zecA16 ALA 25 HB3 0.02 0.01 -0.00 -0.04 1.41 1.39