============================================================================= 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 -3.377 7.956 3.186 -99.200 -91.000 TRP6 18 1.020 -3.870 6.447 4.986 -99.200 -91.000 TYR 20 0.840 5.043 6.245 2.651 -99.200 -91.000 TYR 27 0.840 -1.417 0.581 5.053 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zuvA4 VAL 1 HA 0.07 -0.11 0.25 -0.75 4.13 3.58 1zuvA4 VAL 1 HB 0.06 -0.02 -0.01 -0.04 2.12 2.11 1zuvA4 VAL 1 HG13 0.04 -0.00 0.04 -0.04 0.97 1.01 1zuvA4 VAL 1 HG23 0.06 0.00 0.01 -0.04 0.95 0.98 1zuvA4 GLY 2 H 0.05 0.10 0.12 -0.55 8.43 8.16 1zuvA4 GLY 2 HA2 0.07 -0.02 0.33 -0.51 4.01 3.88 1zuvA4 GLY 2 HA3 0.20 0.16 0.72 -0.51 4.01 4.58 1zuvA4 GLU 3 H -0.08 0.02 -0.09 -0.55 8.60 7.90 1zuvA4 GLU 3 HA -0.73 0.19 0.64 -0.75 4.29 3.64 1zuvA4 GLU 3 HB2 -0.14 -0.09 0.03 -0.04 2.09 1.84 1zuvA4 GLU 3 HB3 -0.24 0.15 0.05 -0.04 1.99 1.91 1zuvA4 GLU 3 HG2 -0.16 -0.01 0.01 -0.04 2.34 2.14 1zuvA4 GLU 3 HG3 -0.76 0.06 -0.00 -0.04 2.34 1.60 1zuvA4 CYS 4 H -0.17 0.65 0.18 -0.55 8.50 8.60 1zuvA4 CYS 4 HA -0.03 0.11 0.51 -0.75 4.58 4.42 1zuvA4 CYS 4 HB2 -0.04 0.01 -0.16 -0.04 2.97 2.73 1zuvA4 CYS 4 HB3 -0.01 -0.08 -0.19 -0.04 2.97 2.64 1zuvA4 VAL 5 H -0.02 0.67 0.20 -0.55 8.24 8.54 1zuvA4 VAL 5 HA -0.02 0.10 0.23 -0.75 4.13 3.69 1zuvA4 VAL 5 HB -0.01 -0.28 0.18 -0.04 2.12 1.96 1zuvA4 VAL 5 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 1zuvA4 VAL 5 HG23 -0.01 0.05 -0.10 -0.04 0.95 0.84 1zuvA4 ARG 6 H -0.01 -0.13 0.10 -0.55 8.46 7.86 1zuvA4 ARG 6 HA -0.02 0.23 -0.12 -0.75 4.34 3.68 1zuvA4 ARG 6 HB2 -0.01 -0.07 0.09 -0.04 1.90 1.86 1zuvA4 ARG 6 HB3 -0.01 0.01 0.20 -0.04 1.80 1.96 1zuvA4 ARG 6 HG2 -0.01 0.11 0.08 -0.04 1.67 1.80 1zuvA4 ARG 6 HG3 -0.01 -0.06 0.06 -0.04 1.67 1.62 1zuvA4 ARG 6 HD2 -0.01 -0.05 0.08 -0.04 3.22 3.20 1zuvA4 ARG 6 HD3 -0.01 -0.06 0.08 -0.04 3.22 3.19 1zuvA4 GLY 7 H -0.01 0.02 -0.06 -0.55 8.43 7.84 1zuvA4 GLY 7 HA2 -0.01 0.10 0.27 -0.51 4.01 3.85 1zuvA4 GLY 7 HA3 -0.01 0.14 0.49 -0.51 4.01 4.11 1zuvA4 ARG 8 H -0.01 -0.06 0.14 -0.55 8.46 7.99 1zuvA4 ARG 8 HA -0.00 0.21 0.82 -0.75 4.34 4.62 1zuvA4 ARG 8 HB2 -0.01 -0.10 0.12 -0.04 1.90 1.87 1zuvA4 ARG 8 HB3 -0.00 0.16 0.04 -0.04 1.80 1.95 1zuvA4 ARG 8 HG2 -0.00 0.02 0.01 -0.04 1.67 1.65 1zuvA4 ARG 8 HG3 -0.00 0.00 0.03 -0.04 1.67 1.66 1zuvA4 ARG 8 HD2 -0.00 -0.01 0.05 -0.04 3.22 3.21 1zuvA4 ARG 8 HD3 -0.00 0.14 0.11 -0.04 3.22 3.43 1zuvA4 CYS 9 H 0.00 0.31 0.18 -0.55 8.50 8.45 1zuvA4 CYS 9 HA -0.00 0.13 0.55 -0.75 4.58 4.50 1zuvA4 CYS 9 HB2 0.01 0.05 -0.44 -0.04 2.97 2.56 1zuvA4 CYS 9 HB3 0.00 0.02 -0.10 -0.04 2.97 2.85 1zuvA4 PRO 10 HA -0.00 0.06 0.40 -0.51 4.44 4.39 1zuvA4 PRO 10 HB2 -0.01 0.06 -0.11 -0.04 2.28 2.18 1zuvA4 PRO 10 HB3 -0.01 0.02 0.09 -0.04 2.02 2.09 1zuvA4 PRO 10 HG2 -0.01 0.07 0.01 -0.04 2.03 2.07 1zuvA4 PRO 10 HG3 -0.00 0.06 0.04 -0.04 2.03 2.08 1zuvA4 PRO 10 HD2 -0.01 0.09 0.10 -0.04 3.68 3.82 1zuvA4 PRO 10 HD3 -0.00 0.17 0.11 -0.04 3.65 3.88 1zuvA4 SER 11 H -0.00 0.12 0.13 -0.55 8.46 8.16 1zuvA4 SER 11 HA -0.00 0.03 0.45 -0.75 4.49 4.21 1zuvA4 SER 11 HB2 -0.00 0.04 0.07 -0.04 3.95 4.01 1zuvA4 SER 11 HB3 -0.00 0.01 0.16 -0.04 3.93 4.06 1zuvA4 GLY 12 H -0.00 0.18 0.30 -0.55 8.43 8.36 1zuvA4 GLY 12 HA2 -0.00 -0.02 0.35 -0.51 4.01 3.83 1zuvA4 GLY 12 HA3 -0.01 0.10 0.63 -0.51 4.01 4.22 1zuvA4 MET 13 H -0.01 0.60 -0.09 -0.55 8.47 8.42 1zuvA4 MET 13 HA -0.02 0.14 0.80 -0.75 4.52 4.68 1zuvA4 MET 13 HB2 -0.01 0.01 -0.11 -0.04 2.15 2.00 1zuvA4 MET 13 HB3 -0.03 -0.02 0.09 -0.04 2.03 2.03 1zuvA4 MET 13 HG2 -0.05 0.03 -0.20 -0.04 2.63 2.37 1zuvA4 MET 13 HG3 -0.02 0.01 -0.41 -0.04 2.56 2.09 1zuvA4 MET 13 HE3 -0.03 0.00 -0.10 -0.04 2.10 1.94 1zuvA4 CYS 14 H 0.00 0.76 0.34 -0.55 8.50 9.06 1zuvA4 CYS 14 HA 0.03 0.10 0.75 -0.75 4.58 4.71 1zuvA4 CYS 14 HB2 0.09 -0.14 -0.38 -0.04 2.97 2.50 1zuvA4 CYS 14 HB3 0.05 0.26 -0.38 -0.04 2.97 2.86 1zuvA4 CYS 15 H 0.03 0.17 0.09 -0.55 8.50 8.24 1zuvA4 CYS 15 HA 0.11 0.09 0.44 -0.75 4.58 4.47 1zuvA4 CYS 15 HB2 0.02 -0.06 -0.20 -0.04 2.97 2.69 1zuvA4 CYS 15 HB3 0.01 0.04 0.17 -0.04 2.97 3.15 1zuvA4 SER 16 H 0.20 0.73 0.30 -0.55 8.46 9.14 1zuvA4 SER 16 HA -0.23 0.04 0.59 -0.75 4.49 4.14 1zuvA4 SER 16 HB2 -0.57 0.14 0.18 -0.04 3.95 3.66 1zuvA4 SER 16 HB3 0.02 -0.04 0.14 -0.04 3.93 4.01 1zuvA4 GLN 17 H -0.47 -0.02 0.16 -0.55 8.47 7.59 1zuvA4 GLN 17 HA -0.13 0.11 0.40 -0.75 4.36 3.99 1zuvA4 GLN 17 HB2 -0.18 0.03 0.09 -0.04 2.15 2.05 1zuvA4 GLN 17 HB3 -0.31 0.11 0.14 -0.04 2.02 1.91 1zuvA4 GLN 17 HG2 -1.37 -0.14 0.07 -0.04 2.40 0.92 1zuvA4 GLN 17 HG3 -0.68 0.03 -0.24 -0.04 2.39 1.46 1zuvA4 GLN 17 HE21 -0.42 0.68 0.02 -0.04 6.97 7.21 1zuvA4 GLN 17 HE22 -0.21 -0.07 -0.00 -0.04 7.69 7.36 1zuvA4 TRP 18 H -0.25 -0.01 -0.50 -0.55 7.97 6.66 1zuvA4 TRP 18 HA 0.05 0.14 0.51 -0.75 4.62 4.56 1zuvA4 TRP 18 HB2 0.07 -0.02 -0.01 -0.04 3.23 3.23 1zuvA4 TRP 18 HB3 0.08 0.04 0.09 -0.04 3.23 3.40 1zuvA4 TRP 18 HD1 -0.00 0.06 -0.11 -0.04 7.22 7.12 1zuvA4 TRP 18 HE1 -0.03 0.02 -0.03 -0.04 10.20 10.11 1zuvA4 TRP 18 HE3 -0.15 0.00 -0.01 -0.04 7.59 7.39 1zuvA4 TRP 18 HZ2 -0.06 -0.00 0.01 -0.04 7.44 7.34 1zuvA4 TRP 18 HZ3 -0.28 0.00 0.00 -0.04 7.13 6.81 1zuvA4 TRP 18 HH2 -0.11 -0.02 0.02 -0.04 7.19 7.05 1zuvA4 GLY 19 H 0.13 0.53 -0.29 -0.55 8.43 8.25 1zuvA4 GLY 19 HA2 0.04 0.04 0.22 -0.51 4.01 3.80 1zuvA4 GLY 19 HA3 0.06 0.11 0.48 -0.51 4.01 4.16 1zuvA4 TYR 20 H 0.34 0.04 -0.12 -0.55 8.29 8.00 1zuvA4 TYR 20 HA 0.13 0.17 0.89 -0.75 4.56 5.00 1zuvA4 TYR 20 HB2 0.31 -0.10 -0.07 -0.04 3.06 3.15 1zuvA4 TYR 20 HB3 0.24 0.14 -0.02 -0.04 2.98 3.30 1zuvA4 TYR 20 HD2 0.13 0.07 -0.29 -0.04 7.15 7.02 1zuvA4 TYR 20 HE2 0.05 0.13 -0.14 -0.04 6.85 6.84 1zuvA4 CYS 21 H 0.19 0.79 0.28 -0.55 8.50 9.22 1zuvA4 CYS 21 HA 0.13 0.20 0.60 -0.75 4.58 4.76 1zuvA4 CYS 21 HB2 0.04 0.06 0.09 -0.04 2.97 3.12 1zuvA4 CYS 21 HB3 -0.00 -0.09 0.02 -0.04 2.97 2.86 1zuvA4 GLY 22 H -0.13 0.44 0.35 -0.55 8.43 8.54 1zuvA4 GLY 22 HA2 -0.42 0.04 0.37 -0.51 4.01 3.48 1zuvA4 GLY 22 HA3 -1.74 0.10 0.39 -0.51 4.01 2.25 1zuvA4 LYS 23 H -0.33 0.25 0.18 -0.55 8.42 7.96 1zuvA4 LYS 23 HA 0.01 0.11 0.85 -0.75 4.32 4.54 1zuvA4 LYS 23 HB2 -0.04 0.00 0.04 -0.04 1.87 1.82 1zuvA4 LYS 23 HB3 -0.01 -0.00 0.11 -0.04 1.79 1.85 1zuvA4 LYS 23 HG2 -0.03 0.27 0.14 -0.04 1.46 1.80 1zuvA4 LYS 23 HG3 -0.09 -0.13 -0.51 -0.04 1.46 0.69 1zuvA4 LYS 23 HD2 -0.04 0.02 -0.10 -0.04 1.69 1.53 1zuvA4 LYS 23 HD3 -0.04 -0.05 -0.05 -0.04 1.68 1.50 1zuvA4 LYS 23 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1zuvA4 LYS 23 HE3 -0.01 -0.07 0.03 -0.04 2.99 2.90 1zuvA4 GLY 24 H 0.04 0.18 0.17 -0.55 8.43 8.27 1zuvA4 GLY 24 HA2 0.04 0.11 0.36 -0.51 4.01 4.01 1zuvA4 GLY 24 HA3 0.07 0.20 0.45 -0.51 4.01 4.22 1zuvA4 PRO 25 HA -0.00 -0.00 0.25 -0.51 4.44 4.17 1zuvA4 PRO 25 HB2 -0.00 0.11 0.18 -0.04 2.28 2.53 1zuvA4 PRO 25 HB3 0.01 0.03 0.13 -0.04 2.02 2.14 1zuvA4 PRO 25 HG2 0.03 0.09 0.02 -0.04 2.03 2.14 1zuvA4 PRO 25 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 1zuvA4 PRO 25 HD2 0.05 0.17 0.21 -0.04 3.68 4.07 1zuvA4 PRO 25 HD3 0.03 0.12 0.22 -0.04 3.65 3.97 1zuvA4 LYS 26 H 0.07 0.09 -0.74 -0.55 8.42 7.28 1zuvA4 LYS 26 HA -0.19 0.47 0.70 -0.75 4.32 4.54 1zuvA4 LYS 26 HB2 -0.00 -0.00 -0.09 -0.04 1.87 1.73 1zuvA4 LYS 26 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.74 1zuvA4 LYS 26 HG2 0.14 -0.03 0.03 -0.04 1.46 1.56 1zuvA4 LYS 26 HG3 -0.33 -0.04 0.12 -0.04 1.46 1.16 1zuvA4 LYS 26 HD2 -0.08 0.04 0.10 -0.04 1.69 1.72 1zuvA4 LYS 26 HD3 0.08 -0.04 0.05 -0.04 1.68 1.73 1zuvA4 LYS 26 HE2 -0.41 0.38 0.16 -0.04 2.99 3.08 1zuvA4 LYS 26 HE3 -0.40 0.00 0.06 -0.04 2.99 2.61 1zuvA4 TYR 27 H 0.04 0.15 -0.18 -0.55 8.29 7.75 1zuvA4 TYR 27 HA -0.11 0.08 0.41 -0.75 4.56 4.19 1zuvA4 TYR 27 HB2 -0.00 -0.04 -0.45 -0.04 3.06 2.52 1zuvA4 TYR 27 HB3 -0.00 0.17 -0.47 -0.04 2.98 2.64 1zuvA4 TYR 27 HD2 0.05 0.09 -0.16 -0.04 7.15 7.08 1zuvA4 TYR 27 HE2 0.19 0.01 -0.24 -0.04 6.85 6.77 1zuvA4 CYS 28 H 0.10 0.46 0.01 -0.55 8.50 8.52 1zuvA4 CYS 28 HA 0.01 0.15 0.62 -0.75 4.58 4.61 1zuvA4 CYS 28 HB2 0.02 -0.03 -0.00 -0.04 2.97 2.92 1zuvA4 CYS 28 HB3 0.01 0.05 0.02 -0.04 2.97 3.01 1zuvA4 GLY 29 H -0.01 0.14 -0.12 -0.55 8.43 7.90 1zuvA4 GLY 29 HA2 -0.06 0.14 0.52 -0.51 4.01 4.10 1zuvA4 GLY 29 HA3 -0.06 0.16 0.17 -0.51 4.01 3.77 1zuvA4 ARG 30 H -0.10 0.52 -0.76 -0.55 8.46 7.57 1zuvA4 ARG 30 HA -0.23 0.16 -0.35 -0.75 4.34 3.17 1zuvA4 ARG 30 HB2 -0.18 -0.14 0.05 -0.04 1.90 1.59 1zuvA4 ARG 30 HB3 -0.10 0.41 0.05 -0.04 1.80 2.12 1zuvA4 ARG 30 HG2 -0.07 0.03 0.02 -0.04 1.67 1.61 1zuvA4 ARG 30 HG3 -0.08 0.07 0.01 -0.04 1.67 1.62 1zuvA4 ARG 30 HD2 -0.10 -0.01 -0.01 -0.04 3.22 3.06 1zuvA4 ARG 30 HD3 -0.07 -0.01 -0.02 -0.04 3.22 3.08