============================================================================= 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 -6.572 -12.232 1.389 -99.200 -91.000 TRP6 4 1.020 -6.525 -13.932 2.976 -99.200 -91.000 TRP 12 1.040 8.712 -11.114 8.103 -99.200 -91.000 TRP6 12 1.020 10.910 -11.411 8.772 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zecA17 GLY 1 H 0.02 0.00 -0.07 -0.55 8.43 7.83 1zecA17 GLY 1 HA2 0.05 0.00 0.20 -0.51 4.01 3.75 1zecA17 GLY 1 HA3 0.06 -0.05 0.14 -0.51 4.01 3.66 1zecA17 GLY 2 H 0.07 0.22 -0.06 -0.55 8.43 8.12 1zecA17 GLY 2 HA2 0.05 0.07 0.29 -0.51 4.01 3.91 1zecA17 GLY 2 HA3 0.04 0.18 0.48 -0.51 4.01 4.20 1zecA17 LYS 3 H 0.07 0.78 -0.19 -0.55 8.42 8.52 1zecA17 LYS 3 HA 0.04 0.09 0.38 -0.75 4.32 4.07 1zecA17 LYS 3 HB2 0.13 -0.10 0.07 -0.04 1.87 1.93 1zecA17 LYS 3 HB3 0.09 0.05 0.02 -0.04 1.79 1.91 1zecA17 LYS 3 HG2 0.04 0.01 0.08 -0.04 1.46 1.55 1zecA17 LYS 3 HG3 0.05 0.13 0.15 -0.04 1.46 1.75 1zecA17 LYS 3 HD2 0.06 0.01 0.05 -0.04 1.69 1.77 1zecA17 LYS 3 HD3 0.07 -0.00 0.03 -0.04 1.68 1.73 1zecA17 LYS 3 HE2 0.03 0.03 0.05 -0.04 2.99 3.06 1zecA17 LYS 3 HE3 0.03 0.01 0.03 -0.04 2.99 3.02 1zecA17 TRP 4 H 0.26 0.14 -0.21 -0.55 7.97 7.61 1zecA17 TRP 4 HA 0.01 0.11 0.38 -0.75 4.62 4.37 1zecA17 TRP 4 HB2 0.01 -0.02 0.07 -0.04 3.23 3.24 1zecA17 TRP 4 HB3 0.01 0.03 0.05 -0.04 3.23 3.28 1zecA17 TRP 4 HD1 0.01 -0.01 0.00 -0.04 7.22 7.18 1zecA17 TRP 4 HE1 0.01 0.02 0.01 -0.04 10.20 10.20 1zecA17 TRP 4 HE3 0.01 -0.02 0.15 -0.04 7.59 7.70 1zecA17 TRP 4 HZ2 0.01 0.02 0.01 -0.04 7.44 7.44 1zecA17 TRP 4 HZ3 0.01 0.01 0.04 -0.04 7.13 7.15 1zecA17 TRP 4 HH2 0.01 0.02 0.02 -0.04 7.19 7.19 1zecA17 SER 5 H 0.09 0.45 -1.15 -0.55 8.46 7.31 1zecA17 SER 5 HA 0.08 0.11 0.60 -0.75 4.49 4.53 1zecA17 SER 5 HB2 0.10 -0.01 -0.06 -0.04 3.95 3.94 1zecA17 SER 5 HB3 0.11 -0.05 0.13 -0.04 3.93 4.08 1zecA17 LYS 6 H -0.00 0.49 0.23 -0.55 8.42 8.58 1zecA17 LYS 6 HA 0.02 0.05 0.38 -0.75 4.32 4.01 1zecA17 LYS 6 HB2 -0.03 0.22 0.28 -0.04 1.87 2.30 1zecA17 LYS 6 HB3 -0.05 -0.09 0.15 -0.04 1.79 1.76 1zecA17 LYS 6 HG2 -0.02 0.02 -0.01 -0.04 1.46 1.40 1zecA17 LYS 6 HG3 -0.00 -0.03 -0.08 -0.04 1.46 1.30 1zecA17 LYS 6 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 1zecA17 LYS 6 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.66 1zecA17 LYS 6 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1zecA17 LYS 6 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 1zecA17 SER 7 H -0.04 0.14 -0.19 -0.55 8.46 7.83 1zecA17 SER 7 HA -0.01 0.09 0.37 -0.75 4.49 4.18 1zecA17 SER 7 HB2 -0.02 0.05 -0.01 -0.04 3.95 3.93 1zecA17 SER 7 HB3 -0.05 0.04 0.08 -0.04 3.93 3.96 1zecA17 SER 8 H 0.04 0.25 -0.27 -0.55 8.46 7.93 1zecA17 SER 8 HA 0.08 0.04 0.50 -0.75 4.49 4.36 1zecA17 SER 8 HB2 0.12 0.12 0.17 -0.04 3.95 4.33 1zecA17 SER 8 HB3 0.17 -0.01 0.09 -0.04 3.93 4.14 1zecA17 VAL 9 H 0.08 0.58 -0.07 -0.55 8.24 8.28 1zecA17 VAL 9 HA 0.11 0.01 0.41 -0.75 4.13 3.91 1zecA17 VAL 9 HB 0.04 0.17 0.17 -0.04 2.12 2.47 1zecA17 VAL 9 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.91 1zecA17 VAL 9 HG23 0.05 0.01 -0.06 -0.04 0.95 0.92 1zecA17 ILE 10 H 0.06 0.38 -0.40 -0.55 8.25 7.74 1zecA17 ILE 10 HA 0.06 0.12 0.70 -0.75 4.18 4.30 1zecA17 ILE 10 HB 0.02 0.05 0.10 -0.04 1.89 2.02 1zecA17 ILE 10 HG12 0.02 -0.01 -0.06 -0.04 1.49 1.41 1zecA17 ILE 10 HG13 0.03 0.12 -0.02 -0.04 1.21 1.29 1zecA17 ILE 10 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.86 1zecA17 ILE 10 HD13 0.00 -0.03 -0.08 -0.04 0.88 0.72 1zecA17 GLY 11 H 0.06 0.47 0.02 -0.55 8.43 8.44 1zecA17 GLY 11 HA2 0.01 0.07 0.58 -0.51 4.01 4.16 1zecA17 GLY 11 HA3 -0.01 0.02 0.37 -0.51 4.01 3.89 1zecA17 TRP 12 H 0.22 0.64 -0.05 -0.55 7.97 8.23 1zecA17 TRP 12 HA 0.00 -0.03 0.44 -0.75 4.62 4.28 1zecA17 TRP 12 HB2 0.01 0.27 0.19 -0.04 3.23 3.65 1zecA17 TRP 12 HB3 0.00 0.03 0.02 -0.04 3.23 3.24 1zecA17 TRP 12 HD1 0.01 0.03 0.01 -0.04 7.22 7.23 1zecA17 TRP 12 HE1 0.01 -0.01 -0.00 -0.04 10.20 10.16 1zecA17 TRP 12 HE3 0.00 -0.09 -0.12 -0.04 7.59 7.34 1zecA17 TRP 12 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 1zecA17 TRP 12 HZ3 0.00 -0.00 -0.02 -0.04 7.13 7.07 1zecA17 TRP 12 HH2 0.00 0.04 -0.02 -0.04 7.19 7.17 1zecA17 PRO 13 HA 0.19 0.00 0.40 -0.51 4.44 4.53 1zecA17 PRO 13 HB2 0.07 0.04 -0.01 -0.04 2.28 2.34 1zecA17 PRO 13 HB3 0.08 -0.01 0.12 -0.04 2.02 2.17 1zecA17 PRO 13 HG2 0.09 0.32 -0.06 -0.04 2.03 2.35 1zecA17 PRO 13 HG3 0.08 0.09 0.17 -0.04 2.03 2.33 1zecA17 PRO 13 HD2 0.26 -0.00 -0.20 -0.04 3.68 3.70 1zecA17 PRO 13 HD3 0.19 0.07 0.12 -0.04 3.65 3.99 1zecA17 ALA 14 H 0.09 0.24 -1.00 -0.55 8.40 7.17 1zecA17 ALA 14 HA 0.03 0.12 0.67 -0.75 4.34 4.40 1zecA17 ALA 14 HB3 -0.00 0.04 0.10 -0.04 1.41 1.50 1zecA17 VAL 15 H -0.03 0.63 0.23 -0.55 8.24 8.52 1zecA17 VAL 15 HA -0.13 0.03 0.48 -0.75 4.13 3.76 1zecA17 VAL 15 HB -0.34 0.15 0.12 -0.04 2.12 2.00 1zecA17 VAL 15 HG13 -1.17 0.02 0.04 -0.04 0.97 -0.18 1zecA17 VAL 15 HG23 -0.37 -0.02 0.03 -0.04 0.95 0.55 1zecA17 ARG 16 H 0.13 0.89 0.09 -0.55 8.46 9.02 1zecA17 ARG 16 HA 0.14 0.05 0.48 -0.75 4.34 4.25 1zecA17 ARG 16 HB2 0.67 0.04 0.03 -0.04 1.90 2.60 1zecA17 ARG 16 HB3 0.22 0.07 -0.06 -0.04 1.80 1.99 1zecA17 ARG 16 HG2 0.17 0.00 -0.03 -0.04 1.67 1.77 1zecA17 ARG 16 HG3 0.40 -0.01 0.04 -0.04 1.67 2.06 1zecA17 ARG 16 HD2 0.12 -0.02 -0.03 -0.04 3.22 3.25 1zecA17 ARG 16 HD3 0.10 0.01 -0.04 -0.04 3.22 3.25 1zecA17 GLU 17 H 0.09 0.15 -0.65 -0.55 8.60 7.64 1zecA17 GLU 17 HA 0.04 0.01 0.37 -0.75 4.29 3.97 1zecA17 GLU 17 HB2 0.04 0.10 0.21 -0.04 2.09 2.40 1zecA17 GLU 17 HB3 0.03 -0.07 0.14 -0.04 1.99 2.05 1zecA17 GLU 17 HG2 0.07 -0.07 0.07 -0.04 2.34 2.37 1zecA17 GLU 17 HG3 0.04 -0.02 0.12 -0.04 2.34 2.44 1zecA17 ARG 18 H -0.00 0.22 -1.11 -0.55 8.46 7.01 1zecA17 ARG 18 HA -0.01 0.12 0.83 -0.75 4.34 4.53 1zecA17 ARG 18 HB2 -0.04 0.11 0.11 -0.04 1.90 2.05 1zecA17 ARG 18 HB3 -0.06 0.00 0.29 -0.04 1.80 1.99 1zecA17 ARG 18 HG2 -0.05 -0.05 0.00 -0.04 1.67 1.54 1zecA17 ARG 18 HG3 -0.03 -0.04 -0.11 -0.04 1.67 1.45 1zecA17 ARG 18 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.12 1zecA17 ARG 18 HD3 -0.02 0.04 0.06 -0.04 3.22 3.26 1zecA17 MET 19 H -0.04 0.68 0.23 -0.55 8.47 8.80 1zecA17 MET 19 HA -0.01 -0.04 0.33 -0.75 4.52 4.05 1zecA17 MET 19 HB2 0.00 0.04 0.19 -0.04 2.15 2.34 1zecA17 MET 19 HB3 0.01 0.02 -0.00 -0.04 2.03 2.02 1zecA17 MET 19 HG2 -0.05 -0.03 0.06 -0.04 2.63 2.57 1zecA17 MET 19 HG3 -0.10 0.07 0.12 -0.04 2.56 2.60 1zecA17 MET 19 HE3 -0.39 -0.00 -0.11 -0.04 2.10 1.56 1zecA17 ARG 20 H 0.03 0.50 -0.38 -0.55 8.46 8.06 1zecA17 ARG 20 HA 0.03 0.08 0.16 -0.75 4.34 3.86 1zecA17 ARG 20 HB2 0.04 0.12 0.06 -0.04 1.90 2.08 1zecA17 ARG 20 HB3 0.03 -0.02 -0.03 -0.04 1.80 1.73 1zecA17 ARG 20 HG2 0.02 0.01 -0.16 -0.04 1.67 1.49 1zecA17 ARG 20 HG3 0.03 -0.05 0.02 -0.04 1.67 1.63 1zecA17 ARG 20 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.13 1zecA17 ARG 20 HD3 0.03 -0.00 -0.03 -0.04 3.22 3.18 1zecA17 ARG 21 H 0.01 0.20 -0.30 -0.55 8.46 7.82 1zecA17 ARG 21 HA 0.01 -0.04 0.33 -0.75 4.34 3.88 1zecA17 ARG 21 HB2 0.00 -0.01 0.13 -0.04 1.90 1.98 1zecA17 ARG 21 HB3 -0.00 0.09 0.15 -0.04 1.80 1.99 1zecA17 ARG 21 HG2 -0.00 0.02 -0.26 -0.04 1.67 1.39 1zecA17 ARG 21 HG3 0.00 -0.04 -0.01 -0.04 1.67 1.59 1zecA17 ARG 21 HD2 -0.00 0.00 0.01 -0.04 3.22 3.19 1zecA17 ARG 21 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.11 1zecA17 ALA 22 H -0.00 0.20 -0.16 -0.55 8.40 7.89 1zecA17 ALA 22 HA -0.00 -0.06 0.37 -0.75 4.34 3.90 1zecA17 ALA 22 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.42 1zecA17 GLU 23 H 0.01 0.60 -0.35 -0.55 8.60 8.31 1zecA17 GLU 23 HA 0.01 0.08 0.70 -0.75 4.29 4.32 1zecA17 GLU 23 HB2 0.01 -0.06 0.09 -0.04 2.09 2.10 1zecA17 GLU 23 HB3 0.01 0.02 -0.06 -0.04 1.99 1.92 1zecA17 GLU 23 HG2 0.01 -0.06 -0.11 -0.04 2.34 2.13 1zecA17 GLU 23 HG3 0.02 0.00 0.06 -0.04 2.34 2.38 1zecA17 PRO 24 HA 0.02 0.06 0.67 -0.51 4.44 4.68 1zecA17 PRO 24 HB2 0.01 -0.13 0.08 -0.04 2.28 2.21 1zecA17 PRO 24 HB3 0.01 0.09 0.01 -0.04 2.02 2.09 1zecA17 PRO 24 HG2 0.01 -0.09 -0.10 -0.04 2.03 1.81 1zecA17 PRO 24 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 1zecA17 PRO 24 HD2 0.01 0.00 0.13 -0.04 3.68 3.78 1zecA17 PRO 24 HD3 0.01 0.55 0.07 -0.04 3.65 4.23 1zecA17 ALA 25 H 0.02 0.11 0.06 -0.55 8.40 8.04 1zecA17 ALA 25 HA 0.01 0.15 0.28 -0.75 4.34 4.03 1zecA17 ALA 25 HB3 0.01 0.01 0.07 -0.04 1.41 1.46