============================================================================= 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 18 1.040 -2.324 6.793 4.427 -99.200 -91.000 TRP6 18 1.020 -4.028 8.488 4.419 -99.200 -91.000 TYR 20 0.840 4.901 6.136 2.645 -99.200 -91.000 TYR 27 0.840 -1.489 0.087 4.937 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zuvA2 VAL 1 HA 0.07 -0.12 0.25 -0.75 4.13 3.57 1zuvA2 VAL 1 HB 0.05 -0.00 0.07 -0.04 2.12 2.20 1zuvA2 VAL 1 HG13 0.06 0.00 0.01 -0.04 0.97 1.00 1zuvA2 VAL 1 HG23 0.04 -0.00 -0.03 -0.04 0.95 0.92 1zuvA2 GLY 2 H 0.06 0.09 0.13 -0.55 8.43 8.16 1zuvA2 GLY 2 HA2 0.08 -0.01 0.34 -0.51 4.01 3.90 1zuvA2 GLY 2 HA3 0.23 0.18 0.74 -0.51 4.01 4.66 1zuvA2 GLU 3 H -0.10 0.03 -0.06 -0.55 8.60 7.93 1zuvA2 GLU 3 HA -0.73 0.21 0.61 -0.75 4.29 3.62 1zuvA2 GLU 3 HB2 -0.14 -0.10 0.05 -0.04 2.09 1.86 1zuvA2 GLU 3 HB3 -0.24 0.09 0.08 -0.04 1.99 1.88 1zuvA2 GLU 3 HG2 -0.16 -0.01 0.02 -0.04 2.34 2.15 1zuvA2 GLU 3 HG3 -0.75 0.07 0.00 -0.04 2.34 1.63 1zuvA2 CYS 4 H -0.17 0.71 0.25 -0.55 8.50 8.75 1zuvA2 CYS 4 HA -0.02 0.11 0.37 -0.75 4.58 4.28 1zuvA2 CYS 4 HB2 -0.03 -0.00 0.00 -0.04 2.97 2.90 1zuvA2 CYS 4 HB3 -0.01 -0.03 -0.21 -0.04 2.97 2.68 1zuvA2 VAL 5 H -0.02 0.80 0.22 -0.55 8.24 8.69 1zuvA2 VAL 5 HA -0.02 0.12 0.21 -0.75 4.13 3.68 1zuvA2 VAL 5 HB -0.01 -0.06 0.07 -0.04 2.12 2.08 1zuvA2 VAL 5 HG13 -0.01 -0.00 -0.01 -0.04 0.97 0.91 1zuvA2 VAL 5 HG23 -0.01 0.04 0.04 -0.04 0.95 0.98 1zuvA2 ARG 6 H -0.03 0.66 0.50 -0.55 8.46 9.05 1zuvA2 ARG 6 HA -0.02 0.07 0.29 -0.75 4.34 3.93 1zuvA2 ARG 6 HB2 -0.01 0.11 0.16 -0.04 1.90 2.11 1zuvA2 ARG 6 HB3 -0.01 -0.01 0.21 -0.04 1.80 1.96 1zuvA2 ARG 6 HG2 -0.01 -0.06 -0.11 -0.04 1.67 1.45 1zuvA2 ARG 6 HG3 -0.01 -0.00 -0.00 -0.04 1.67 1.62 1zuvA2 ARG 6 HD2 -0.01 0.00 0.06 -0.04 3.22 3.23 1zuvA2 ARG 6 HD3 -0.02 0.05 0.10 -0.04 3.22 3.31 1zuvA2 GLY 7 H -0.02 -0.02 -1.17 -0.55 8.43 6.67 1zuvA2 GLY 7 HA2 -0.01 -0.00 0.03 -0.51 4.01 3.52 1zuvA2 GLY 7 HA3 -0.01 0.19 0.40 -0.51 4.01 4.09 1zuvA2 ARG 8 H -0.01 0.23 -0.15 -0.55 8.46 7.98 1zuvA2 ARG 8 HA 0.00 0.19 0.74 -0.75 4.34 4.52 1zuvA2 ARG 8 HB2 -0.00 -0.01 0.13 -0.04 1.90 1.97 1zuvA2 ARG 8 HB3 -0.00 0.04 -0.00 -0.04 1.80 1.79 1zuvA2 ARG 8 HG2 -0.01 0.14 0.05 -0.04 1.67 1.82 1zuvA2 ARG 8 HG3 -0.00 -0.04 -0.10 -0.04 1.67 1.49 1zuvA2 ARG 8 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.19 1zuvA2 ARG 8 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1zuvA2 CYS 9 H 0.00 0.26 0.15 -0.55 8.50 8.37 1zuvA2 CYS 9 HA 0.00 0.13 0.76 -0.75 4.58 4.72 1zuvA2 CYS 9 HB2 0.01 0.19 -0.32 -0.04 2.97 2.81 1zuvA2 CYS 9 HB3 0.00 0.04 -0.20 -0.04 2.97 2.77 1zuvA2 PRO 10 HA -0.00 0.11 0.50 -0.51 4.44 4.54 1zuvA2 PRO 10 HB2 -0.01 0.01 0.05 -0.04 2.28 2.29 1zuvA2 PRO 10 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 1zuvA2 PRO 10 HG2 -0.01 0.04 -0.07 -0.04 2.03 1.96 1zuvA2 PRO 10 HG3 0.00 0.07 0.03 -0.04 2.03 2.09 1zuvA2 PRO 10 HD2 -0.00 0.10 0.13 -0.04 3.68 3.86 1zuvA2 PRO 10 HD3 -0.00 0.16 0.14 -0.04 3.65 3.92 1zuvA2 SER 11 H -0.01 0.15 0.14 -0.55 8.46 8.20 1zuvA2 SER 11 HA -0.01 0.04 0.33 -0.75 4.49 4.10 1zuvA2 SER 11 HB2 -0.02 0.06 -0.17 -0.04 3.95 3.78 1zuvA2 SER 11 HB3 -0.01 0.04 0.13 -0.04 3.93 4.04 1zuvA2 GLY 12 H -0.01 0.04 -0.28 -0.55 8.43 7.64 1zuvA2 GLY 12 HA2 -0.01 0.04 0.27 -0.51 4.01 3.81 1zuvA2 GLY 12 HA3 -0.01 -0.02 0.38 -0.51 4.01 3.86 1zuvA2 MET 13 H -0.02 0.56 -0.38 -0.55 8.47 8.09 1zuvA2 MET 13 HA -0.04 0.04 0.61 -0.75 4.52 4.38 1zuvA2 MET 13 HB2 -0.03 0.03 -0.09 -0.04 2.15 2.02 1zuvA2 MET 13 HB3 -0.07 -0.07 0.08 -0.04 2.03 1.93 1zuvA2 MET 13 HG2 -0.09 -0.09 -0.20 -0.04 2.63 2.21 1zuvA2 MET 13 HG3 -0.04 0.11 -0.15 -0.04 2.56 2.44 1zuvA2 MET 13 HE3 -0.05 -0.01 -0.08 -0.04 2.10 1.91 1zuvA2 CYS 14 H -0.01 0.78 0.35 -0.55 8.50 9.07 1zuvA2 CYS 14 HA 0.03 0.12 0.77 -0.75 4.58 4.75 1zuvA2 CYS 14 HB2 0.08 0.20 -0.56 -0.04 2.97 2.65 1zuvA2 CYS 14 HB3 0.04 0.05 -0.09 -0.04 2.97 2.92 1zuvA2 CYS 15 H 0.04 0.17 0.04 -0.55 8.50 8.20 1zuvA2 CYS 15 HA 0.11 0.02 0.40 -0.75 4.58 4.36 1zuvA2 CYS 15 HB2 0.02 0.03 -0.07 -0.04 2.97 2.91 1zuvA2 CYS 15 HB3 0.02 0.02 0.11 -0.04 2.97 3.08 1zuvA2 SER 16 H 0.21 0.65 0.27 -0.55 8.46 9.04 1zuvA2 SER 16 HA -0.19 0.29 0.70 -0.75 4.49 4.54 1zuvA2 SER 16 HB2 -0.66 -0.07 0.13 -0.04 3.95 3.30 1zuvA2 SER 16 HB3 -0.52 0.06 0.10 -0.04 3.93 3.53 1zuvA2 GLN 17 H -0.47 0.31 0.20 -0.55 8.47 7.97 1zuvA2 GLN 17 HA -0.16 0.10 0.47 -0.75 4.36 4.02 1zuvA2 GLN 17 HB2 -0.29 0.01 0.14 -0.04 2.15 1.97 1zuvA2 GLN 17 HB3 -0.34 -0.00 0.16 -0.04 2.02 1.80 1zuvA2 GLN 17 HG2 -1.48 -0.00 -0.15 -0.04 2.40 0.73 1zuvA2 GLN 17 HG3 -0.71 0.04 0.03 -0.04 2.39 1.70 1zuvA2 GLN 17 HE21 -1.26 0.11 0.06 -0.04 6.97 5.84 1zuvA2 GLN 17 HE22 -3.93 -0.04 -0.01 -0.04 7.69 3.67 1zuvA2 TRP 18 H -0.35 0.03 -0.40 -0.55 7.97 6.71 1zuvA2 TRP 18 HA 0.05 0.14 0.59 -0.75 4.62 4.65 1zuvA2 TRP 18 HB2 0.16 -0.06 -0.05 -0.04 3.23 3.23 1zuvA2 TRP 18 HB3 0.10 0.04 0.07 -0.04 3.23 3.40 1zuvA2 TRP 18 HD1 -0.09 0.03 -0.04 -0.04 7.22 7.07 1zuvA2 TRP 18 HE1 -0.15 0.01 -0.03 -0.04 10.20 9.98 1zuvA2 TRP 18 HE3 -0.00 0.07 -0.12 -0.04 7.59 7.51 1zuvA2 TRP 18 HZ2 -0.06 0.00 -0.02 -0.04 7.44 7.32 1zuvA2 TRP 18 HZ3 -0.02 0.01 -0.05 -0.04 7.13 7.04 1zuvA2 TRP 18 HH2 -0.03 -0.00 -0.02 -0.04 7.19 7.10 1zuvA2 GLY 19 H 0.12 0.50 -0.32 -0.55 8.43 8.19 1zuvA2 GLY 19 HA2 0.04 0.06 0.26 -0.51 4.01 3.86 1zuvA2 GLY 19 HA3 0.06 0.12 0.62 -0.51 4.01 4.30 1zuvA2 TYR 20 H 0.34 0.03 -0.11 -0.55 8.29 7.99 1zuvA2 TYR 20 HA 0.12 0.16 0.86 -0.75 4.56 4.95 1zuvA2 TYR 20 HB2 0.30 -0.12 -0.06 -0.04 3.06 3.14 1zuvA2 TYR 20 HB3 0.23 0.16 -0.07 -0.04 2.98 3.25 1zuvA2 TYR 20 HD2 0.14 0.04 -0.34 -0.04 7.15 6.95 1zuvA2 TYR 20 HE2 0.05 0.14 -0.16 -0.04 6.85 6.84 1zuvA2 CYS 21 H 0.16 0.77 0.24 -0.55 8.50 9.12 1zuvA2 CYS 21 HA 0.14 0.14 0.47 -0.75 4.58 4.58 1zuvA2 CYS 21 HB2 0.05 0.06 0.06 -0.04 2.97 3.11 1zuvA2 CYS 21 HB3 0.01 -0.04 -0.08 -0.04 2.97 2.82 1zuvA2 GLY 22 H -0.10 0.48 0.30 -0.55 8.43 8.56 1zuvA2 GLY 22 HA2 -0.39 0.04 0.32 -0.51 4.01 3.47 1zuvA2 GLY 22 HA3 -1.56 0.09 0.47 -0.51 4.01 2.51 1zuvA2 LYS 23 H -0.52 0.21 0.21 -0.55 8.42 7.76 1zuvA2 LYS 23 HA -0.07 0.13 0.96 -0.75 4.32 4.59 1zuvA2 LYS 23 HB2 -0.12 -0.00 0.02 -0.04 1.87 1.73 1zuvA2 LYS 23 HB3 -0.06 0.01 0.03 -0.04 1.79 1.73 1zuvA2 LYS 23 HG2 -0.03 0.01 0.01 -0.04 1.46 1.41 1zuvA2 LYS 23 HG3 -0.02 -0.07 0.10 -0.04 1.46 1.43 1zuvA2 LYS 23 HD2 -0.04 0.03 0.10 -0.04 1.69 1.74 1zuvA2 LYS 23 HD3 -0.05 -0.02 -0.09 -0.04 1.68 1.48 1zuvA2 LYS 23 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.86 1zuvA2 LYS 23 HE3 -0.01 -0.07 0.03 -0.04 2.99 2.90 1zuvA2 GLY 24 H 0.04 0.17 0.21 -0.55 8.43 8.31 1zuvA2 GLY 24 HA2 0.05 0.10 0.35 -0.51 4.01 4.00 1zuvA2 GLY 24 HA3 0.09 0.23 0.57 -0.51 4.01 4.38 1zuvA2 PRO 25 HA 0.02 0.01 0.17 -0.51 4.44 4.13 1zuvA2 PRO 25 HB2 0.01 0.09 0.17 -0.04 2.28 2.51 1zuvA2 PRO 25 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 1zuvA2 PRO 25 HG2 0.04 0.08 0.03 -0.04 2.03 2.14 1zuvA2 PRO 25 HG3 0.03 0.06 0.09 -0.04 2.03 2.17 1zuvA2 PRO 25 HD2 0.07 0.18 0.22 -0.04 3.68 4.10 1zuvA2 PRO 25 HD3 0.04 0.12 0.23 -0.04 3.65 4.00 1zuvA2 LYS 26 H 0.08 0.01 -0.54 -0.55 8.42 7.41 1zuvA2 LYS 26 HA -0.11 0.42 0.70 -0.75 4.32 4.58 1zuvA2 LYS 26 HB2 -0.04 -0.02 -0.09 -0.04 1.87 1.68 1zuvA2 LYS 26 HB3 -0.12 -0.03 -0.02 -0.04 1.79 1.58 1zuvA2 LYS 26 HG2 -0.06 -0.04 0.01 -0.04 1.46 1.32 1zuvA2 LYS 26 HG3 -0.34 -0.03 0.13 -0.04 1.46 1.19 1zuvA2 LYS 26 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.58 1zuvA2 LYS 26 HD3 -0.13 -0.05 0.04 -0.04 1.68 1.50 1zuvA2 LYS 26 HE2 -0.09 0.15 0.18 -0.04 2.99 3.19 1zuvA2 LYS 26 HE3 -0.10 -0.06 0.01 -0.04 2.99 2.80 1zuvA2 TYR 27 H 0.15 0.10 -0.03 -0.55 8.29 7.95 1zuvA2 TYR 27 HA -0.06 0.06 0.54 -0.75 4.56 4.35 1zuvA2 TYR 27 HB2 0.00 -0.08 -0.22 -0.04 3.06 2.72 1zuvA2 TYR 27 HB3 0.00 0.20 -0.22 -0.04 2.98 2.92 1zuvA2 TYR 27 HD2 0.04 0.12 -0.12 -0.04 7.15 7.15 1zuvA2 TYR 27 HE2 0.13 0.06 -0.23 -0.04 6.85 6.77 1zuvA2 CYS 28 H 0.13 0.38 0.09 -0.55 8.50 8.56 1zuvA2 CYS 28 HA 0.03 0.12 0.39 -0.75 4.58 4.36 1zuvA2 CYS 28 HB2 0.05 -0.03 0.03 -0.04 2.97 2.97 1zuvA2 CYS 28 HB3 0.02 0.02 -0.08 -0.04 2.97 2.89 1zuvA2 GLY 29 H 0.01 -0.01 -0.24 -0.55 8.43 7.64 1zuvA2 GLY 29 HA2 -0.02 0.00 0.51 -0.51 4.01 3.99 1zuvA2 GLY 29 HA3 -0.03 0.20 0.17 -0.51 4.01 3.84 1zuvA2 ARG 30 H -0.05 0.08 0.02 -0.55 8.46 7.95 1zuvA2 ARG 30 HA -0.09 0.21 -0.26 -0.75 4.34 3.45 1zuvA2 ARG 30 HB2 -0.05 0.04 0.05 -0.04 1.90 1.91 1zuvA2 ARG 30 HB3 -0.06 -0.04 0.06 -0.04 1.80 1.71 1zuvA2 ARG 30 HG2 -0.05 -0.03 0.01 -0.04 1.67 1.56 1zuvA2 ARG 30 HG3 -0.09 -0.02 0.03 -0.04 1.67 1.55 1zuvA2 ARG 30 HD2 -0.05 0.03 -0.02 -0.04 3.22 3.14 1zuvA2 ARG 30 HD3 -0.06 -0.03 -0.01 -0.04 3.22 3.07