============================================================================= 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 -10.371 16.121 22.041 -99.200 -91.000 TYR 27 0.840 -11.489 27.949 19.293 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zmpA1 ALA 1 HA -0.01 -0.03 0.15 -0.75 4.34 3.70 1zmpA1 ALA 1 HB3 -0.02 -0.04 -0.06 -0.04 1.41 1.25 1zmpA1 THR 2 H -0.02 -0.02 0.12 -0.55 8.28 7.81 1zmpA1 THR 2 HA -0.12 0.20 0.81 -0.75 4.39 4.53 1zmpA1 THR 2 HB 0.01 -0.13 0.21 -0.04 4.32 4.37 1zmpA1 THR 2 HG23 -0.11 0.02 -0.07 -0.04 1.22 1.01 1zmpA1 CYS 3 H -0.22 0.26 0.07 -0.55 8.50 8.05 1zmpA1 CYS 3 HA -0.07 0.35 1.12 -0.75 4.58 5.22 1zmpA1 CYS 3 HB2 -0.10 0.00 -0.07 -0.04 2.97 2.76 1zmpA1 CYS 3 HB3 -0.04 -0.01 -0.16 -0.04 2.97 2.71 1zmpA1 TYR 4 H 0.09 0.66 0.35 -0.55 8.29 8.84 1zmpA1 TYR 4 HA -0.01 0.16 0.83 -0.75 4.56 4.78 1zmpA1 TYR 4 HB2 0.01 -0.03 0.02 -0.04 3.06 3.03 1zmpA1 TYR 4 HB3 0.01 0.04 -0.08 -0.04 2.98 2.91 1zmpA1 TYR 4 HD2 0.00 0.02 -0.06 -0.04 7.15 7.07 1zmpA1 TYR 4 HE2 0.00 -0.01 -0.08 -0.04 6.85 6.72 1zmpA1 CYS 5 H 0.08 0.18 0.09 -0.55 8.50 8.30 1zmpA1 CYS 5 HA 0.08 0.32 0.83 -0.75 4.58 5.06 1zmpA1 CYS 5 HB2 -0.13 -0.02 0.12 -0.04 2.97 2.90 1zmpA1 CYS 5 HB3 -0.19 0.01 -0.10 -0.04 2.97 2.65 1zmpA1 ARG 6 H 0.16 0.73 0.26 -0.55 8.46 9.06 1zmpA1 ARG 6 HA 0.15 0.09 0.71 -0.75 4.34 4.53 1zmpA1 ARG 6 HB2 0.08 0.04 0.03 -0.04 1.90 2.02 1zmpA1 ARG 6 HB3 0.06 -0.02 -0.11 -0.04 1.80 1.68 1zmpA1 ARG 6 HG2 0.07 0.00 -0.26 -0.04 1.67 1.44 1zmpA1 ARG 6 HG3 0.12 0.05 -0.22 -0.04 1.67 1.58 1zmpA1 ARG 6 HD2 0.04 0.00 -0.21 -0.04 3.22 3.00 1zmpA1 ARG 6 HD3 0.01 0.02 -0.13 -0.04 3.22 3.08 1zmpA1 THR 7 H 0.11 0.12 0.17 -0.55 8.28 8.13 1zmpA1 THR 7 HA -0.17 0.17 0.81 -0.75 4.39 4.45 1zmpA1 THR 7 HB -0.11 0.04 0.11 -0.04 4.32 4.31 1zmpA1 THR 7 HG23 0.03 0.01 0.03 -0.04 1.22 1.26 1zmpA1 GLY 8 H 0.01 -0.03 -0.05 -0.55 8.43 7.82 1zmpA1 GLY 8 HA2 -0.01 0.20 0.73 -0.51 4.01 4.42 1zmpA1 GLY 8 HA3 -0.00 -0.00 0.31 -0.51 4.01 3.80 1zmpA1 ARG 9 H -0.00 0.08 0.09 -0.55 8.46 8.08 1zmpA1 ARG 9 HA 0.01 0.07 0.39 -0.75 4.34 4.05 1zmpA1 ARG 9 HB2 0.00 -0.03 0.05 -0.04 1.90 1.89 1zmpA1 ARG 9 HB3 0.00 0.11 0.02 -0.04 1.80 1.90 1zmpA1 ARG 9 HG2 0.00 0.02 0.02 -0.04 1.67 1.67 1zmpA1 ARG 9 HG3 -0.00 -0.05 0.02 -0.04 1.67 1.60 1zmpA1 ARG 9 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 1zmpA1 ARG 9 HD3 0.00 0.03 0.01 -0.04 3.22 3.21 1zmpA1 CYS 10 H 0.02 0.08 0.08 -0.55 8.50 8.13 1zmpA1 CYS 10 HA 0.03 0.01 0.40 -0.75 4.58 4.26 1zmpA1 CYS 10 HB2 0.02 0.03 -0.05 -0.04 2.97 2.93 1zmpA1 CYS 10 HB3 0.03 0.03 -0.13 -0.04 2.97 2.86 1zmpA1 ALA 11 H 0.02 0.06 0.08 -0.55 8.40 8.01 1zmpA1 ALA 11 HA -0.00 0.11 0.52 -0.75 4.34 4.22 1zmpA1 ALA 11 HB3 -0.00 0.00 0.07 -0.04 1.41 1.44 1zmpA1 THR 12 H 0.00 0.12 0.14 -0.55 8.28 7.99 1zmpA1 THR 12 HA 0.01 0.18 0.26 -0.75 4.39 4.09 1zmpA1 THR 12 HB 0.00 0.05 0.09 -0.04 4.32 4.42 1zmpA1 THR 12 HG23 0.00 0.00 0.05 -0.04 1.22 1.24 1zmpA1 ARG 13 H 0.01 -0.05 -0.29 -0.55 8.46 7.58 1zmpA1 ARG 13 HA 0.01 0.22 0.79 -0.75 4.34 4.60 1zmpA1 ARG 13 HB2 0.02 -0.07 -0.01 -0.04 1.90 1.80 1zmpA1 ARG 13 HB3 0.02 0.04 0.12 -0.04 1.80 1.94 1zmpA1 ARG 13 HG2 0.01 0.06 0.01 -0.04 1.67 1.71 1zmpA1 ARG 13 HG3 0.01 -0.10 -0.09 -0.04 1.67 1.46 1zmpA1 ARG 13 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.14 1zmpA1 ARG 13 HD3 0.01 0.00 0.00 -0.04 3.22 3.19 1zmpA1 GLU 14 H 0.02 0.28 -0.46 -0.55 8.60 7.90 1zmpA1 GLU 14 HA 0.03 0.28 0.72 -0.75 4.29 4.57 1zmpA1 GLU 14 HB2 0.03 0.06 -0.02 -0.04 2.09 2.12 1zmpA1 GLU 14 HB3 0.05 -0.07 -0.06 -0.04 1.99 1.87 1zmpA1 GLU 14 HG2 0.08 0.05 -0.40 -0.04 2.34 2.03 1zmpA1 GLU 14 HG3 0.05 -0.09 -0.27 -0.04 2.34 1.99 1zmpA1 SER 15 H 0.03 0.51 0.35 -0.55 8.46 8.80 1zmpA1 SER 15 HA 0.02 0.14 0.70 -0.75 4.49 4.60 1zmpA1 SER 15 HB2 0.01 0.00 0.04 -0.04 3.95 3.96 1zmpA1 SER 15 HB3 0.01 0.07 -0.06 -0.04 3.93 3.92 1zmpA1 LEU 16 H 0.02 0.18 0.13 -0.55 8.37 8.14 1zmpA1 LEU 16 HA 0.03 0.12 0.77 -0.75 4.35 4.51 1zmpA1 LEU 16 HB2 0.02 -0.04 0.14 -0.04 1.64 1.72 1zmpA1 LEU 16 HB3 0.01 0.02 0.22 -0.04 1.64 1.85 1zmpA1 LEU 16 HG 0.02 0.01 -0.14 -0.04 1.64 1.49 1zmpA1 LEU 16 HD13 0.03 0.04 0.11 -0.04 0.93 1.07 1zmpA1 LEU 16 HD23 0.01 -0.01 0.01 -0.04 0.89 0.87 1zmpA1 SER 17 H 0.02 0.75 0.49 -0.55 8.46 9.17 1zmpA1 SER 17 HA 0.01 0.15 0.62 -0.75 4.49 4.52 1zmpA1 SER 17 HB2 0.01 -0.00 -0.01 -0.04 3.95 3.91 1zmpA1 SER 17 HB3 0.01 -0.02 0.04 -0.04 3.93 3.92 1zmpA1 GLY 18 H 0.02 0.29 0.25 -0.55 8.43 8.45 1zmpA1 GLY 18 HA2 0.01 0.08 0.37 -0.51 4.01 3.96 1zmpA1 GLY 18 HA3 0.01 0.09 0.44 -0.51 4.01 4.04 1zmpA1 VAL 19 H 0.02 0.25 0.22 -0.55 8.24 8.18 1zmpA1 VAL 19 HA 0.05 0.10 0.96 -0.75 4.13 4.48 1zmpA1 VAL 19 HB 0.05 0.09 0.13 -0.04 2.12 2.36 1zmpA1 VAL 19 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.82 1zmpA1 VAL 19 HG23 0.03 -0.02 -0.04 -0.04 0.95 0.87 1zmpA1 CYS 20 H 0.10 0.65 0.23 -0.55 8.50 8.93 1zmpA1 CYS 20 HA 0.02 0.20 0.97 -0.75 4.58 5.02 1zmpA1 CYS 20 HB2 0.01 -0.04 -0.11 -0.04 2.97 2.80 1zmpA1 CYS 20 HB3 -0.06 0.05 -0.08 -0.04 2.97 2.84 1zmpA1 GLU 21 H 0.02 0.22 0.11 -0.55 8.60 8.40 1zmpA1 GLU 21 HA 0.11 0.33 0.91 -0.75 4.29 4.88 1zmpA1 GLU 21 HB2 0.02 -0.01 0.14 -0.04 2.09 2.20 1zmpA1 GLU 21 HB3 0.04 -0.03 -0.02 -0.04 1.99 1.94 1zmpA1 GLU 21 HG2 0.04 0.05 -0.15 -0.04 2.34 2.24 1zmpA1 GLU 21 HG3 0.03 -0.04 -0.16 -0.04 2.34 2.13 1zmpA1 ILE 22 H 0.18 0.73 0.14 -0.55 8.25 8.75 1zmpA1 ILE 22 HA -0.01 0.14 0.91 -0.75 4.18 4.46 1zmpA1 ILE 22 HB -0.23 0.04 0.00 -0.04 1.89 1.66 1zmpA1 ILE 22 HG12 -0.15 0.07 -0.13 -0.04 1.49 1.24 1zmpA1 ILE 22 HG13 -0.20 -0.13 -0.66 -0.04 1.21 0.17 1zmpA1 ILE 22 HG23 -0.08 0.01 -0.11 -0.04 0.93 0.71 1zmpA1 ILE 22 HD13 -0.64 0.00 -0.12 -0.04 0.88 0.08 1zmpA1 SER 23 H 0.02 0.18 0.08 -0.55 8.46 8.19 1zmpA1 SER 23 HA 0.03 0.04 0.33 -0.75 4.49 4.13 1zmpA1 SER 23 HB2 0.06 0.09 -0.24 -0.04 3.95 3.82 1zmpA1 SER 23 HB3 0.04 0.04 0.17 -0.04 3.93 4.14 1zmpA1 GLY 24 H 0.04 0.02 -0.27 -0.55 8.43 7.68 1zmpA1 GLY 24 HA2 0.03 -0.02 0.23 -0.51 4.01 3.74 1zmpA1 GLY 24 HA3 0.03 0.09 0.35 -0.51 4.01 3.97 1zmpA1 ARG 25 H 0.12 0.38 -0.31 -0.55 8.46 8.10 1zmpA1 ARG 25 HA 0.01 0.15 0.87 -0.75 4.34 4.61 1zmpA1 ARG 25 HB2 0.03 0.04 -0.06 -0.04 1.90 1.86 1zmpA1 ARG 25 HB3 0.21 0.08 0.02 -0.04 1.80 2.06 1zmpA1 ARG 25 HG2 -0.46 0.14 -0.16 -0.04 1.67 1.14 1zmpA1 ARG 25 HG3 -0.14 -0.04 0.11 -0.04 1.67 1.55 1zmpA1 ARG 25 HD2 -0.07 -0.01 -0.01 -0.04 3.22 3.09 1zmpA1 ARG 25 HD3 -0.17 -0.04 -0.06 -0.04 3.22 2.92 1zmpA1 LEU 26 H -0.05 0.17 0.17 -0.55 8.37 8.12 1zmpA1 LEU 26 HA 0.13 0.27 0.91 -0.75 4.35 4.92 1zmpA1 LEU 26 HB2 0.01 -0.04 0.04 -0.04 1.64 1.62 1zmpA1 LEU 26 HB3 -0.02 -0.00 0.08 -0.04 1.64 1.66 1zmpA1 LEU 26 HG 0.04 0.07 -0.07 -0.04 1.64 1.64 1zmpA1 LEU 26 HD13 0.05 0.02 -0.06 -0.04 0.93 0.89 1zmpA1 LEU 26 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1zmpA1 TYR 27 H 0.25 0.54 0.38 -0.55 8.29 8.91 1zmpA1 TYR 27 HA 0.01 0.27 0.87 -0.75 4.56 4.95 1zmpA1 TYR 27 HB2 0.02 -0.13 -0.06 -0.04 3.06 2.84 1zmpA1 TYR 27 HB3 0.02 0.01 -0.19 -0.04 2.98 2.79 1zmpA1 TYR 27 HD2 0.01 0.02 -0.52 -0.04 7.15 6.62 1zmpA1 TYR 27 HE2 0.01 0.04 -0.14 -0.04 6.85 6.72 1zmpA1 ARG 28 H 0.10 0.61 0.28 -0.55 8.46 8.90 1zmpA1 ARG 28 HA 0.06 0.14 0.82 -0.75 4.34 4.60 1zmpA1 ARG 28 HB2 0.06 0.08 0.15 -0.04 1.90 2.15 1zmpA1 ARG 28 HB3 0.05 -0.04 -0.06 -0.04 1.80 1.71 1zmpA1 ARG 28 HG2 0.03 0.00 0.04 -0.04 1.67 1.69 1zmpA1 ARG 28 HG3 0.02 0.05 -0.02 -0.04 1.67 1.68 1zmpA1 ARG 28 HD2 0.02 0.34 0.00 -0.04 3.22 3.55 1zmpA1 ARG 28 HD3 0.03 -0.13 0.02 -0.04 3.22 3.09 1zmpA1 LEU 29 H 0.05 0.60 0.17 -0.55 8.37 8.64 1zmpA1 LEU 29 HA 0.05 0.24 0.81 -0.75 4.35 4.70 1zmpA1 LEU 29 HB2 0.03 0.01 -0.31 -0.04 1.64 1.32 1zmpA1 LEU 29 HB3 0.02 -0.12 -0.15 -0.04 1.64 1.35 1zmpA1 LEU 29 HG 0.01 -0.01 -0.36 -0.04 1.64 1.24 1zmpA1 LEU 29 HD13 -0.01 0.02 -0.23 -0.04 0.93 0.67 1zmpA1 LEU 29 HD23 -0.00 0.01 -0.21 -0.04 0.89 0.65 1zmpA1 CYS 30 H 0.08 0.78 0.28 -0.55 8.50 9.08 1zmpA1 CYS 30 HA 0.05 0.25 0.81 -0.75 4.58 4.93 1zmpA1 CYS 30 HB2 0.13 0.02 0.16 -0.04 2.97 3.23 1zmpA1 CYS 30 HB3 0.08 -0.06 -0.02 -0.04 2.97 2.93 1zmpA1 CYS 31 H 0.04 0.59 0.39 -0.55 8.50 8.97 1zmpA1 CYS 31 HA 0.02 0.30 1.09 -0.75 4.58 5.24 1zmpA1 CYS 31 HB2 0.01 0.05 0.05 -0.04 2.97 3.04 1zmpA1 CYS 31 HB3 -0.00 -0.01 -0.09 -0.04 2.97 2.84 1zmpA1 ARG 32 H 0.02 0.49 0.21 -0.55 8.46 8.64 1zmpA1 ARG 32 HA 0.02 0.25 0.59 -0.75 4.34 4.45 1zmpA1 ARG 32 HB2 0.03 0.08 0.07 -0.04 1.90 2.04 1zmpA1 ARG 32 HB3 0.05 -0.03 -0.19 -0.04 1.80 1.59 1zmpA1 ARG 32 HG2 0.07 0.15 0.12 -0.04 1.67 1.98 1zmpA1 ARG 32 HG3 0.04 -0.02 0.08 -0.04 1.67 1.73 1zmpA1 ARG 32 HD2 0.06 0.00 -0.06 -0.04 3.22 3.18 1zmpA1 ARG 32 HD3 0.11 -0.04 -0.10 -0.04 3.22 3.16