============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 4 0.840 0.720 26.863 0.481 -99.200 -91.000 TYR 27 0.840 -6.641 37.390 -1.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zmpB1 ALA 1 HA -0.01 -0.05 0.17 -0.75 4.34 3.70 1zmpB1 ALA 1 HB3 -0.01 -0.03 -0.06 -0.04 1.41 1.27 1zmpB1 THR 2 H -0.02 -0.09 0.13 -0.55 8.28 7.76 1zmpB1 THR 2 HA -0.10 0.23 0.90 -0.75 4.39 4.66 1zmpB1 THR 2 HB 0.01 -0.13 0.18 -0.04 4.32 4.34 1zmpB1 THR 2 HG23 -0.13 0.02 -0.08 -0.04 1.22 0.99 1zmpB1 CYS 3 H -0.22 0.24 0.11 -0.55 8.50 8.08 1zmpB1 CYS 3 HA -0.07 0.36 1.17 -0.75 4.58 5.28 1zmpB1 CYS 3 HB2 -0.10 -0.01 -0.08 -0.04 2.97 2.74 1zmpB1 CYS 3 HB3 -0.04 0.00 -0.17 -0.04 2.97 2.72 1zmpB1 TYR 4 H 0.08 0.65 0.36 -0.55 8.29 8.83 1zmpB1 TYR 4 HA -0.01 0.16 0.80 -0.75 4.56 4.76 1zmpB1 TYR 4 HB2 0.00 -0.04 0.01 -0.04 3.06 2.98 1zmpB1 TYR 4 HB3 -0.01 0.05 -0.06 -0.04 2.98 2.92 1zmpB1 TYR 4 HD2 -0.01 0.01 -0.06 -0.04 7.15 7.06 1zmpB1 TYR 4 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.71 1zmpB1 CYS 5 H 0.09 0.18 0.09 -0.55 8.50 8.31 1zmpB1 CYS 5 HA 0.09 0.33 0.85 -0.75 4.58 5.10 1zmpB1 CYS 5 HB2 -0.02 -0.02 0.14 -0.04 2.97 3.03 1zmpB1 CYS 5 HB3 0.03 0.02 -0.06 -0.04 2.97 2.92 1zmpB1 ARG 6 H 0.11 0.73 0.25 -0.55 8.46 9.01 1zmpB1 ARG 6 HA 0.04 0.13 0.86 -0.75 4.34 4.61 1zmpB1 ARG 6 HB2 0.07 0.07 0.01 -0.04 1.90 2.01 1zmpB1 ARG 6 HB3 0.05 -0.09 -0.12 -0.04 1.80 1.59 1zmpB1 ARG 6 HG2 0.04 0.00 -0.24 -0.04 1.67 1.43 1zmpB1 ARG 6 HG3 0.10 0.06 -0.20 -0.04 1.67 1.58 1zmpB1 ARG 6 HD2 0.03 0.02 -0.25 -0.04 3.22 2.98 1zmpB1 ARG 6 HD3 -0.01 0.01 -0.13 -0.04 3.22 3.05 1zmpB1 THR 7 H 0.06 0.12 0.18 -0.55 8.28 8.09 1zmpB1 THR 7 HA 0.32 0.16 0.69 -0.75 4.39 4.81 1zmpB1 THR 7 HB 0.15 0.04 0.11 -0.04 4.32 4.57 1zmpB1 THR 7 HG23 0.07 0.01 0.02 -0.04 1.22 1.28 1zmpB1 GLY 8 H 0.05 -0.04 -0.07 -0.55 8.43 7.82 1zmpB1 GLY 8 HA2 0.03 0.21 0.78 -0.51 4.01 4.52 1zmpB1 GLY 8 HA3 0.02 0.00 0.31 -0.51 4.01 3.84 1zmpB1 ARG 9 H 0.01 0.09 0.09 -0.55 8.46 8.10 1zmpB1 ARG 9 HA 0.02 0.08 0.49 -0.75 4.34 4.18 1zmpB1 ARG 9 HB2 0.01 -0.01 0.02 -0.04 1.90 1.89 1zmpB1 ARG 9 HB3 0.01 0.07 0.05 -0.04 1.80 1.89 1zmpB1 ARG 9 HG2 0.01 0.03 0.01 -0.04 1.67 1.68 1zmpB1 ARG 9 HG3 0.01 -0.07 0.04 -0.04 1.67 1.61 1zmpB1 ARG 9 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1zmpB1 ARG 9 HD3 0.01 0.03 0.01 -0.04 3.22 3.22 1zmpB1 CYS 10 H 0.02 0.09 0.08 -0.55 8.50 8.14 1zmpB1 CYS 10 HA 0.03 0.01 0.33 -0.75 4.58 4.19 1zmpB1 CYS 10 HB2 0.02 0.06 -0.10 -0.04 2.97 2.91 1zmpB1 CYS 10 HB3 0.03 -0.00 -0.13 -0.04 2.97 2.83 1zmpB1 ALA 11 H 0.02 0.05 0.09 -0.55 8.40 8.01 1zmpB1 ALA 11 HA 0.00 0.12 0.52 -0.75 4.34 4.23 1zmpB1 ALA 11 HB3 0.00 0.00 0.07 -0.04 1.41 1.45 1zmpB1 THR 12 H 0.00 0.12 0.14 -0.55 8.28 7.99 1zmpB1 THR 12 HA 0.01 0.19 0.30 -0.75 4.39 4.14 1zmpB1 THR 12 HB 0.01 0.05 0.09 -0.04 4.32 4.43 1zmpB1 THR 12 HG23 0.00 0.00 0.04 -0.04 1.22 1.23 1zmpB1 ARG 13 H 0.01 -0.06 -0.24 -0.55 8.46 7.62 1zmpB1 ARG 13 HA 0.01 0.21 0.79 -0.75 4.34 4.60 1zmpB1 ARG 13 HB2 0.01 -0.08 0.00 -0.04 1.90 1.80 1zmpB1 ARG 13 HB3 0.02 0.04 0.07 -0.04 1.80 1.88 1zmpB1 ARG 13 HG2 0.01 0.07 0.02 -0.04 1.67 1.73 1zmpB1 ARG 13 HG3 0.01 -0.08 -0.05 -0.04 1.67 1.51 1zmpB1 ARG 13 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1zmpB1 ARG 13 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 1zmpB1 GLU 14 H 0.02 0.16 -0.47 -0.55 8.60 7.76 1zmpB1 GLU 14 HA 0.03 0.24 0.64 -0.75 4.29 4.45 1zmpB1 GLU 14 HB2 0.03 0.05 -0.04 -0.04 2.09 2.09 1zmpB1 GLU 14 HB3 0.04 -0.07 -0.05 -0.04 1.99 1.88 1zmpB1 GLU 14 HG2 0.07 0.04 -0.38 -0.04 2.34 2.03 1zmpB1 GLU 14 HG3 0.04 -0.10 -0.22 -0.04 2.34 2.03 1zmpB1 SER 15 H 0.03 0.51 0.36 -0.55 8.46 8.81 1zmpB1 SER 15 HA 0.02 0.15 0.78 -0.75 4.49 4.68 1zmpB1 SER 15 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 1zmpB1 SER 15 HB3 0.01 0.04 -0.05 -0.04 3.93 3.88 1zmpB1 LEU 16 H 0.02 0.19 0.12 -0.55 8.37 8.14 1zmpB1 LEU 16 HA 0.03 0.10 0.77 -0.75 4.35 4.49 1zmpB1 LEU 16 HB2 0.02 -0.04 0.14 -0.04 1.64 1.72 1zmpB1 LEU 16 HB3 0.01 0.01 0.24 -0.04 1.64 1.87 1zmpB1 LEU 16 HG 0.01 0.01 -0.09 -0.04 1.64 1.54 1zmpB1 LEU 16 HD13 0.03 0.03 0.10 -0.04 0.93 1.05 1zmpB1 LEU 16 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88 1zmpB1 SER 17 H 0.02 0.70 0.45 -0.55 8.46 9.08 1zmpB1 SER 17 HA 0.01 0.14 0.61 -0.75 4.49 4.49 1zmpB1 SER 17 HB2 0.01 0.01 -0.04 -0.04 3.95 3.89 1zmpB1 SER 17 HB3 0.01 -0.02 0.06 -0.04 3.93 3.93 1zmpB1 GLY 18 H 0.02 0.28 0.17 -0.55 8.43 8.35 1zmpB1 GLY 18 HA2 0.01 0.07 0.30 -0.51 4.01 3.87 1zmpB1 GLY 18 HA3 0.01 0.10 0.53 -0.51 4.01 4.14 1zmpB1 VAL 19 H 0.02 0.30 0.24 -0.55 8.24 8.25 1zmpB1 VAL 19 HA 0.04 0.12 0.98 -0.75 4.13 4.51 1zmpB1 VAL 19 HB 0.01 0.08 0.11 -0.04 2.12 2.27 1zmpB1 VAL 19 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.75 1zmpB1 VAL 19 HG23 0.01 -0.02 -0.07 -0.04 0.95 0.83 1zmpB1 CYS 20 H 0.08 0.71 0.28 -0.55 8.50 9.02 1zmpB1 CYS 20 HA 0.06 0.17 0.89 -0.75 4.58 4.94 1zmpB1 CYS 20 HB2 0.23 -0.05 -0.03 -0.04 2.97 3.08 1zmpB1 CYS 20 HB3 0.10 0.05 -0.10 -0.04 2.97 2.98 1zmpB1 GLU 21 H 0.05 0.21 0.11 -0.55 8.60 8.43 1zmpB1 GLU 21 HA 0.05 0.28 0.88 -0.75 4.29 4.75 1zmpB1 GLU 21 HB2 0.03 -0.01 0.16 -0.04 2.09 2.23 1zmpB1 GLU 21 HB3 0.03 -0.03 -0.03 -0.04 1.99 1.91 1zmpB1 GLU 21 HG2 0.00 0.04 -0.10 -0.04 2.34 2.24 1zmpB1 GLU 21 HG3 0.02 -0.04 -0.14 -0.04 2.34 2.14 1zmpB1 ILE 22 H 0.18 0.81 0.17 -0.55 8.25 8.86 1zmpB1 ILE 22 HA 0.08 0.12 0.87 -0.75 4.18 4.50 1zmpB1 ILE 22 HB 0.28 0.04 -0.00 -0.04 1.89 2.17 1zmpB1 ILE 22 HG12 0.05 0.07 -0.15 -0.04 1.49 1.42 1zmpB1 ILE 22 HG13 0.17 -0.14 -0.73 -0.04 1.21 0.47 1zmpB1 ILE 22 HG23 0.01 0.00 -0.12 -0.04 0.93 0.78 1zmpB1 ILE 22 HD13 -0.11 0.00 -0.12 -0.04 0.88 0.61 1zmpB1 SER 23 H 0.05 0.18 0.08 -0.55 8.46 8.22 1zmpB1 SER 23 HA 0.04 0.03 0.34 -0.75 4.49 4.15 1zmpB1 SER 23 HB2 0.07 0.13 -0.21 -0.04 3.95 3.90 1zmpB1 SER 23 HB3 0.04 0.03 0.20 -0.04 3.93 4.16 1zmpB1 GLY 24 H 0.04 0.03 -0.26 -0.55 8.43 7.69 1zmpB1 GLY 24 HA2 0.01 -0.02 0.24 -0.51 4.01 3.73 1zmpB1 GLY 24 HA3 0.02 0.12 0.35 -0.51 4.01 3.99 1zmpB1 ARG 25 H 0.05 0.32 -0.38 -0.55 8.46 7.90 1zmpB1 ARG 25 HA -0.10 0.17 0.91 -0.75 4.34 4.57 1zmpB1 ARG 25 HB2 0.05 0.09 -0.02 -0.04 1.90 1.97 1zmpB1 ARG 25 HB3 -0.31 0.03 0.05 -0.04 1.80 1.53 1zmpB1 ARG 25 HG2 -0.05 -0.03 0.02 -0.04 1.67 1.57 1zmpB1 ARG 25 HG3 -0.01 0.08 -0.45 -0.04 1.67 1.25 1zmpB1 ARG 25 HD2 0.08 0.09 -0.05 -0.04 3.22 3.30 1zmpB1 ARG 25 HD3 0.09 -0.03 -0.03 -0.04 3.22 3.21 1zmpB1 LEU 26 H -0.30 0.18 0.18 -0.55 8.37 7.89 1zmpB1 LEU 26 HA -0.17 0.31 1.03 -0.75 4.35 4.77 1zmpB1 LEU 26 HB2 -0.11 -0.04 0.02 -0.04 1.64 1.47 1zmpB1 LEU 26 HB3 -0.17 0.00 0.05 -0.04 1.64 1.48 1zmpB1 LEU 26 HG -0.06 0.07 -0.05 -0.04 1.64 1.56 1zmpB1 LEU 26 HD13 -0.03 0.03 -0.13 -0.04 0.93 0.77 1zmpB1 LEU 26 HD23 -0.05 -0.00 -0.07 -0.04 0.89 0.73 1zmpB1 TYR 27 H -0.02 0.56 0.40 -0.55 8.29 8.68 1zmpB1 TYR 27 HA 0.01 0.25 0.85 -0.75 4.56 4.92 1zmpB1 TYR 27 HB2 0.02 -0.11 -0.05 -0.04 3.06 2.88 1zmpB1 TYR 27 HB3 0.02 0.02 -0.20 -0.04 2.98 2.78 1zmpB1 TYR 27 HD2 0.01 0.03 -0.24 -0.04 7.15 6.91 1zmpB1 TYR 27 HE2 0.01 0.04 -0.09 -0.04 6.85 6.77 1zmpB1 ARG 28 H 0.13 0.55 0.27 -0.55 8.46 8.86 1zmpB1 ARG 28 HA 0.05 0.13 0.81 -0.75 4.34 4.58 1zmpB1 ARG 28 HB2 0.07 0.05 0.14 -0.04 1.90 2.12 1zmpB1 ARG 28 HB3 0.05 -0.03 -0.07 -0.04 1.80 1.70 1zmpB1 ARG 28 HG2 0.02 0.01 0.04 -0.04 1.67 1.70 1zmpB1 ARG 28 HG3 0.03 0.05 0.01 -0.04 1.67 1.72 1zmpB1 ARG 28 HD2 0.03 0.28 0.06 -0.04 3.22 3.55 1zmpB1 ARG 28 HD3 0.03 -0.11 0.03 -0.04 3.22 3.13 1zmpB1 LEU 29 H 0.05 0.64 0.16 -0.55 8.37 8.67 1zmpB1 LEU 29 HA 0.06 0.25 0.84 -0.75 4.35 4.75 1zmpB1 LEU 29 HB2 0.04 -0.00 -0.34 -0.04 1.64 1.29 1zmpB1 LEU 29 HB3 0.03 -0.13 -0.16 -0.04 1.64 1.34 1zmpB1 LEU 29 HG 0.01 -0.01 -0.39 -0.04 1.64 1.22 1zmpB1 LEU 29 HD13 0.01 0.02 -0.25 -0.04 0.93 0.67 1zmpB1 LEU 29 HD23 0.01 0.01 -0.23 -0.04 0.89 0.64 1zmpB1 CYS 30 H 0.08 0.76 0.30 -0.55 8.50 9.09 1zmpB1 CYS 30 HA 0.05 0.27 0.87 -0.75 4.58 5.01 1zmpB1 CYS 30 HB2 0.12 0.01 0.16 -0.04 2.97 3.22 1zmpB1 CYS 30 HB3 0.07 -0.06 -0.03 -0.04 2.97 2.91 1zmpB1 CYS 31 H 0.04 0.54 0.41 -0.55 8.50 8.94 1zmpB1 CYS 31 HA 0.03 0.35 1.07 -0.75 4.58 5.28 1zmpB1 CYS 31 HB2 0.01 0.04 -0.00 -0.04 2.97 2.98 1zmpB1 CYS 31 HB3 -0.00 -0.03 -0.12 -0.04 2.97 2.77 1zmpB1 ARG 32 H 0.02 0.33 0.20 -0.55 8.46 8.45 1zmpB1 ARG 32 HA 0.02 0.26 0.61 -0.75 4.34 4.48 1zmpB1 ARG 32 HB2 0.04 -0.04 -0.26 -0.04 1.90 1.61 1zmpB1 ARG 32 HB3 0.05 -0.00 0.04 -0.04 1.80 1.85 1zmpB1 ARG 32 HG2 0.02 -0.03 0.05 -0.04 1.67 1.67 1zmpB1 ARG 32 HG3 0.02 0.28 0.06 -0.04 1.67 1.99 1zmpB1 ARG 32 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 1zmpB1 ARG 32 HD3 0.03 -0.11 -0.21 -0.04 3.22 2.89