============================================================================= 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 -3.113 -12.656 0.827 -99.200 -91.000 TRP6 4 1.020 -4.704 -13.457 -0.670 -99.200 -91.000 TRP 12 1.040 8.833 -11.170 7.937 -99.200 -91.000 TRP6 12 1.020 11.040 -11.378 8.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zecA19 GLY 1 H 0.00 0.00 -0.03 -0.55 8.43 7.86 1zecA19 GLY 1 HA2 -0.01 -0.04 0.14 -0.51 4.01 3.60 1zecA19 GLY 1 HA3 -0.01 -0.07 0.22 -0.51 4.01 3.64 1zecA19 GLY 2 H -0.01 0.28 0.12 -0.55 8.43 8.28 1zecA19 GLY 2 HA2 0.02 0.16 0.63 -0.51 4.01 4.31 1zecA19 GLY 2 HA3 0.02 -0.01 0.25 -0.51 4.01 3.76 1zecA19 LYS 3 H 0.05 0.15 0.09 -0.55 8.42 8.16 1zecA19 LYS 3 HA 0.10 0.10 0.34 -0.75 4.32 4.11 1zecA19 LYS 3 HB2 0.09 -0.12 0.07 -0.04 1.87 1.88 1zecA19 LYS 3 HB3 0.13 0.03 0.03 -0.04 1.79 1.94 1zecA19 LYS 3 HG2 0.05 0.00 0.12 -0.04 1.46 1.59 1zecA19 LYS 3 HG3 0.05 0.04 0.04 -0.04 1.46 1.55 1zecA19 LYS 3 HD2 0.05 0.00 0.01 -0.04 1.69 1.72 1zecA19 LYS 3 HD3 0.06 0.02 0.05 -0.04 1.68 1.77 1zecA19 LYS 3 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 1zecA19 LYS 3 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1zecA19 TRP 4 H 0.19 -0.04 -0.17 -0.55 7.97 7.40 1zecA19 TRP 4 HA 0.01 0.21 0.55 -0.75 4.62 4.63 1zecA19 TRP 4 HB2 0.01 0.25 -0.04 -0.04 3.23 3.40 1zecA19 TRP 4 HB3 0.01 -0.16 0.06 -0.04 3.23 3.10 1zecA19 TRP 4 HD1 0.02 -0.07 -0.14 -0.04 7.22 6.98 1zecA19 TRP 4 HE1 0.01 0.01 -0.03 -0.04 10.20 10.16 1zecA19 TRP 4 HE3 0.01 0.08 0.08 -0.04 7.59 7.71 1zecA19 TRP 4 HZ2 0.01 0.00 0.00 -0.04 7.44 7.42 1zecA19 TRP 4 HZ3 0.01 0.02 0.03 -0.04 7.13 7.14 1zecA19 TRP 4 HH2 0.01 0.01 0.01 -0.04 7.19 7.18 1zecA19 SER 5 H 0.45 0.24 0.10 -0.55 8.46 8.70 1zecA19 SER 5 HA 0.23 0.15 0.43 -0.75 4.49 4.56 1zecA19 SER 5 HB2 0.16 0.03 0.12 -0.04 3.95 4.22 1zecA19 SER 5 HB3 0.20 0.05 0.17 -0.04 3.93 4.31 1zecA19 LYS 6 H 0.10 0.48 -1.01 -0.55 8.42 7.43 1zecA19 LYS 6 HA 0.07 0.05 0.27 -0.75 4.32 3.95 1zecA19 LYS 6 HB2 0.04 -0.07 -0.08 -0.04 1.87 1.72 1zecA19 LYS 6 HB3 0.02 0.07 0.08 -0.04 1.79 1.92 1zecA19 LYS 6 HG2 0.02 0.03 -0.25 -0.04 1.46 1.22 1zecA19 LYS 6 HG3 0.03 0.01 -0.09 -0.04 1.46 1.37 1zecA19 LYS 6 HD2 0.01 -0.03 -0.13 -0.04 1.69 1.51 1zecA19 LYS 6 HD3 -0.00 0.02 -0.07 -0.04 1.68 1.58 1zecA19 LYS 6 HE2 0.01 0.02 -0.09 -0.04 2.99 2.89 1zecA19 LYS 6 HE3 0.00 0.05 -0.11 -0.04 2.99 2.89 1zecA19 SER 7 H 0.04 0.20 -0.12 -0.55 8.46 8.03 1zecA19 SER 7 HA 0.04 0.10 0.35 -0.75 4.49 4.23 1zecA19 SER 7 HB2 0.02 0.06 -0.01 -0.04 3.95 3.98 1zecA19 SER 7 HB3 0.01 0.06 0.08 -0.04 3.93 4.04 1zecA19 SER 8 H 0.09 0.15 -0.42 -0.55 8.46 7.74 1zecA19 SER 8 HA 0.10 0.06 0.48 -0.75 4.49 4.37 1zecA19 SER 8 HB2 0.16 0.09 0.16 -0.04 3.95 4.31 1zecA19 SER 8 HB3 0.17 0.01 0.09 -0.04 3.93 4.16 1zecA19 VAL 9 H 0.11 0.61 -0.04 -0.55 8.24 8.37 1zecA19 VAL 9 HA 0.13 0.02 0.41 -0.75 4.13 3.94 1zecA19 VAL 9 HB 0.07 0.13 0.16 -0.04 2.12 2.44 1zecA19 VAL 9 HG13 0.04 -0.00 -0.03 -0.04 0.97 0.94 1zecA19 VAL 9 HG23 0.08 0.00 -0.06 -0.04 0.95 0.93 1zecA19 ILE 10 H 0.08 0.30 -0.54 -0.55 8.25 7.55 1zecA19 ILE 10 HA 0.07 0.12 0.71 -0.75 4.18 4.32 1zecA19 ILE 10 HB 0.04 0.06 0.09 -0.04 1.89 2.04 1zecA19 ILE 10 HG12 0.04 -0.00 -0.06 -0.04 1.49 1.42 1zecA19 ILE 10 HG13 0.05 0.16 -0.06 -0.04 1.21 1.32 1zecA19 ILE 10 HG23 0.03 -0.01 0.00 -0.04 0.93 0.91 1zecA19 ILE 10 HD13 0.03 -0.04 -0.12 -0.04 0.88 0.71 1zecA19 GLY 11 H 0.09 0.37 -0.06 -0.55 8.43 8.29 1zecA19 GLY 11 HA2 0.04 0.12 0.74 -0.51 4.01 4.40 1zecA19 GLY 11 HA3 0.03 0.03 0.34 -0.51 4.01 3.91 1zecA19 TRP 12 H 0.23 0.62 0.06 -0.55 7.97 8.33 1zecA19 TRP 12 HA 0.01 -0.01 0.44 -0.75 4.62 4.30 1zecA19 TRP 12 HB2 0.02 0.19 0.16 -0.04 3.23 3.55 1zecA19 TRP 12 HB3 0.01 0.05 0.05 -0.04 3.23 3.30 1zecA19 TRP 12 HD1 0.02 -0.01 -0.01 -0.04 7.22 7.17 1zecA19 TRP 12 HE1 0.01 -0.00 -0.01 -0.04 10.20 10.16 1zecA19 TRP 12 HE3 0.01 -0.09 -0.22 -0.04 7.59 7.24 1zecA19 TRP 12 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.40 1zecA19 TRP 12 HZ3 0.00 -0.01 -0.02 -0.04 7.13 7.06 1zecA19 TRP 12 HH2 0.00 0.04 -0.02 -0.04 7.19 7.17 1zecA19 PRO 13 HA 0.21 0.02 0.40 -0.51 4.44 4.56 1zecA19 PRO 13 HB2 0.08 0.06 -0.04 -0.04 2.28 2.35 1zecA19 PRO 13 HB3 0.09 0.02 0.09 -0.04 2.02 2.17 1zecA19 PRO 13 HG2 0.11 0.18 -0.32 -0.04 2.03 1.96 1zecA19 PRO 13 HG3 0.09 0.15 0.14 -0.04 2.03 2.38 1zecA19 PRO 13 HD2 0.28 0.01 -0.07 -0.04 3.68 3.86 1zecA19 PRO 13 HD3 0.17 0.09 0.11 -0.04 3.65 3.98 1zecA19 ALA 14 H 0.10 0.19 -0.67 -0.55 8.40 7.48 1zecA19 ALA 14 HA 0.04 0.03 0.34 -0.75 4.34 4.00 1zecA19 ALA 14 HB3 0.02 0.06 0.12 -0.04 1.41 1.56 1zecA19 VAL 15 H 0.01 0.65 -0.02 -0.55 8.24 8.33 1zecA19 VAL 15 HA -0.11 0.02 0.49 -0.75 4.13 3.78 1zecA19 VAL 15 HB -0.29 0.15 0.19 -0.04 2.12 2.12 1zecA19 VAL 15 HG13 -1.10 0.01 0.01 -0.04 0.97 -0.16 1zecA19 VAL 15 HG23 -0.35 -0.02 0.03 -0.04 0.95 0.57 1zecA19 ARG 16 H 0.20 0.88 0.04 -0.55 8.46 9.03 1zecA19 ARG 16 HA 0.17 0.02 0.56 -0.75 4.34 4.35 1zecA19 ARG 16 HB2 0.75 -0.01 0.05 -0.04 1.90 2.65 1zecA19 ARG 16 HB3 0.25 0.12 0.07 -0.04 1.80 2.20 1zecA19 ARG 16 HG2 0.15 -0.01 -0.05 -0.04 1.67 1.73 1zecA19 ARG 16 HG3 0.31 -0.01 0.05 -0.04 1.67 1.97 1zecA19 ARG 16 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.19 1zecA19 ARG 16 HD3 0.08 0.01 -0.03 -0.04 3.22 3.25 1zecA19 GLU 17 H 0.11 0.44 -0.37 -0.55 8.60 8.24 1zecA19 GLU 17 HA 0.05 0.00 0.43 -0.75 4.29 4.02 1zecA19 GLU 17 HB2 0.05 0.06 0.24 -0.04 2.09 2.40 1zecA19 GLU 17 HB3 0.03 -0.06 0.10 -0.04 1.99 2.02 1zecA19 GLU 17 HG2 0.05 -0.07 -0.03 -0.04 2.34 2.24 1zecA19 GLU 17 HG3 0.04 -0.05 0.04 -0.04 2.34 2.33 1zecA19 ARG 18 H 0.01 0.17 -0.91 -0.55 8.46 7.17 1zecA19 ARG 18 HA 0.00 0.12 0.85 -0.75 4.34 4.56 1zecA19 ARG 18 HB2 -0.02 0.09 0.07 -0.04 1.90 2.00 1zecA19 ARG 18 HB3 -0.04 0.03 0.22 -0.04 1.80 1.97 1zecA19 ARG 18 HG2 -0.02 -0.03 -0.16 -0.04 1.67 1.42 1zecA19 ARG 18 HG3 -0.01 -0.01 0.07 -0.04 1.67 1.67 1zecA19 ARG 18 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1zecA19 ARG 18 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.10 1zecA19 MET 19 H -0.01 0.72 0.19 -0.55 8.47 8.82 1zecA19 MET 19 HA -0.01 0.02 0.48 -0.75 4.52 4.26 1zecA19 MET 19 HB2 0.02 0.04 0.22 -0.04 2.15 2.39 1zecA19 MET 19 HB3 0.02 -0.01 0.02 -0.04 2.03 2.02 1zecA19 MET 19 HG2 -0.05 -0.04 0.03 -0.04 2.63 2.54 1zecA19 MET 19 HG3 -0.09 0.15 0.12 -0.04 2.56 2.69 1zecA19 MET 19 HE3 -0.29 -0.01 -0.09 -0.04 2.10 1.67 1zecA19 ARG 20 H 0.04 0.59 -0.10 -0.55 8.46 8.43 1zecA19 ARG 20 HA 0.04 -0.00 0.24 -0.75 4.34 3.86 1zecA19 ARG 20 HB2 0.06 0.07 0.10 -0.04 1.90 2.08 1zecA19 ARG 20 HB3 0.04 -0.03 0.00 -0.04 1.80 1.77 1zecA19 ARG 20 HG2 0.02 0.03 -0.17 -0.04 1.67 1.51 1zecA19 ARG 20 HG3 0.03 -0.07 0.02 -0.04 1.67 1.61 1zecA19 ARG 20 HD2 0.04 -0.02 -0.04 -0.04 3.22 3.16 1zecA19 ARG 20 HD3 0.03 0.00 -0.05 -0.04 3.22 3.16 1zecA19 ARG 21 H 0.02 0.10 -0.55 -0.55 8.46 7.48 1zecA19 ARG 21 HA 0.01 -0.01 0.32 -0.75 4.34 3.91 1zecA19 ARG 21 HB2 0.01 0.04 0.11 -0.04 1.90 2.02 1zecA19 ARG 21 HB3 0.01 0.21 0.17 -0.04 1.80 2.15 1zecA19 ARG 21 HG2 0.00 0.03 -0.27 -0.04 1.67 1.39 1zecA19 ARG 21 HG3 0.01 -0.05 -0.02 -0.04 1.67 1.57 1zecA19 ARG 21 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 1zecA19 ARG 21 HD3 0.00 0.00 0.05 -0.04 3.22 3.23 1zecA19 ALA 22 H 0.00 0.46 -0.04 -0.55 8.40 8.28 1zecA19 ALA 22 HA 0.00 -0.05 0.38 -0.75 4.34 3.92 1zecA19 ALA 22 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.43 1zecA19 GLU 23 H 0.01 0.56 -0.42 -0.55 8.60 8.21 1zecA19 GLU 23 HA 0.01 0.13 0.62 -0.75 4.29 4.29 1zecA19 GLU 23 HB2 0.01 0.02 -0.19 -0.04 2.09 1.88 1zecA19 GLU 23 HB3 0.01 -0.07 0.13 -0.04 1.99 2.02 1zecA19 GLU 23 HG2 0.01 -0.11 -0.14 -0.04 2.34 2.07 1zecA19 GLU 23 HG3 0.01 0.06 0.03 -0.04 2.34 2.40 1zecA19 PRO 24 HA 0.02 -0.03 0.52 -0.51 4.44 4.44 1zecA19 PRO 24 HB2 0.01 -0.08 0.19 -0.04 2.28 2.36 1zecA19 PRO 24 HB3 0.02 0.06 0.08 -0.04 2.02 2.13 1zecA19 PRO 24 HG2 0.01 -0.07 0.09 -0.04 2.03 2.01 1zecA19 PRO 24 HG3 0.01 0.00 0.09 -0.04 2.03 2.09 1zecA19 PRO 24 HD2 0.01 -0.01 0.08 -0.04 3.68 3.72 1zecA19 PRO 24 HD3 0.01 0.55 0.06 -0.04 3.65 4.23 1zecA19 ALA 25 H 0.02 0.71 0.32 -0.55 8.40 8.90 1zecA19 ALA 25 HA 0.02 0.05 0.24 -0.75 4.34 3.89 1zecA19 ALA 25 HB3 0.01 0.04 -0.11 -0.04 1.41 1.31