============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 2 0.900 -9.490 -0.874 5.079 -99.200 -91.000 TYR 3 0.840 -12.280 5.822 8.098 -99.200 -91.000 TYR 14 0.840 -2.613 -9.428 5.025 -99.200 -91.000 PHE 20 1.000 10.455 5.297 -5.281 -99.200 -91.000 TYR 28 0.840 -6.814 -5.366 5.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlbA1 ASP 1 HA -0.01 -0.01 0.23 -0.75 4.63 4.09 2nlbA1 ASP 1 HB2 0.06 -0.15 0.16 -0.04 2.71 2.74 2nlbA1 ASP 1 HB3 0.03 0.09 0.09 -0.04 2.70 2.86 2nlbA1 HIS 2 H 0.09 0.00 0.19 -0.55 8.41 8.15 2nlbA1 HIS 2 HA -0.19 0.11 0.43 -0.75 4.63 4.22 2nlbA1 HIS 2 HB2 -0.13 -0.09 0.19 -0.04 3.26 3.19 2nlbA1 HIS 2 HB3 0.08 -0.03 0.18 -0.04 3.20 3.38 2nlbA1 HIS 2 HD2 -0.10 -0.01 0.04 -0.04 6.97 6.86 2nlbA1 HIS 2 HE1 0.07 0.04 -0.03 -0.04 7.75 7.78 2nlbA1 TYR 3 H 0.21 0.04 -0.10 -0.55 8.29 7.89 2nlbA1 TYR 3 HA -0.14 0.10 0.36 -0.75 4.56 4.13 2nlbA1 TYR 3 HB2 0.04 -0.02 0.09 -0.04 3.06 3.14 2nlbA1 TYR 3 HB3 -0.00 -0.03 0.06 -0.04 2.98 2.97 2nlbA1 TYR 3 HD2 0.01 -0.00 -0.20 -0.04 7.15 6.92 2nlbA1 TYR 3 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.79 2nlbA1 ALA 4 H 0.14 0.07 -0.18 -0.55 8.40 7.88 2nlbA1 ALA 4 HA 0.10 0.03 0.34 -0.75 4.34 4.05 2nlbA1 ALA 4 HB3 0.03 0.07 0.08 -0.04 1.41 1.54 2nlbA1 CYS 5 H -0.07 0.47 -0.40 -0.55 8.50 7.95 2nlbA1 CYS 5 HA -0.07 0.06 0.13 -0.75 4.58 3.93 2nlbA1 CYS 5 HB2 -0.10 0.18 -0.04 -0.04 2.97 2.96 2nlbA1 CYS 5 HB3 -0.18 0.01 0.07 -0.04 2.97 2.83 2nlbA1 VAL 6 H -0.27 0.52 0.03 -0.55 8.24 7.97 2nlbA1 VAL 6 HA -0.14 0.27 0.35 -0.75 4.13 3.85 2nlbA1 VAL 6 HB -0.39 0.02 0.13 -0.04 2.12 1.85 2nlbA1 VAL 6 HG13 -0.14 -0.00 0.01 -0.04 0.97 0.80 2nlbA1 VAL 6 HG23 -0.31 0.01 0.06 -0.04 0.95 0.68 2nlbA1 SER 7 H -0.23 0.44 -0.34 -0.55 8.46 7.79 2nlbA1 SER 7 HA -0.17 0.01 0.43 -0.75 4.49 4.01 2nlbA1 SER 7 HB2 -0.11 0.00 0.07 -0.04 3.95 3.86 2nlbA1 SER 7 HB3 -0.40 0.00 0.07 -0.04 3.93 3.57 2nlbA1 SER 8 H -0.08 0.46 -0.17 -0.55 8.46 8.13 2nlbA1 SER 8 HA -0.04 0.07 0.70 -0.75 4.49 4.47 2nlbA1 SER 8 HB2 -0.03 -0.08 0.12 -0.04 3.95 3.92 2nlbA1 SER 8 HB3 -0.03 0.01 0.09 -0.04 3.93 3.97 2nlbA1 GLY 9 H -0.08 0.28 -0.47 -0.55 8.43 7.62 2nlbA1 GLY 9 HA2 -0.05 0.04 0.31 -0.51 4.01 3.79 2nlbA1 GLY 9 HA3 -0.04 0.05 0.66 -0.51 4.01 4.18 2nlbA1 GLY 10 H -0.07 0.44 0.01 -0.55 8.43 8.27 2nlbA1 GLY 10 HA2 -0.03 0.20 0.70 -0.51 4.01 4.37 2nlbA1 GLY 10 HA3 -0.05 -0.07 0.10 -0.51 4.01 3.48 2nlbA1 GLN 11 H -0.04 0.67 0.28 -0.55 8.47 8.83 2nlbA1 GLN 11 HA -0.04 0.13 0.84 -0.75 4.36 4.54 2nlbA1 GLN 11 HB2 -0.01 -0.01 0.05 -0.04 2.15 2.13 2nlbA1 GLN 11 HB3 -0.00 -0.01 -0.07 -0.04 2.02 1.89 2nlbA1 GLN 11 HG2 -0.00 0.02 -0.08 -0.04 2.40 2.29 2nlbA1 GLN 11 HG3 -0.01 0.09 -0.20 -0.04 2.39 2.23 2nlbA1 GLN 11 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.86 2nlbA1 GLN 11 HE22 0.01 0.07 -0.06 -0.04 7.69 7.67 2nlbA1 CYS 12 H -0.03 0.16 0.10 -0.55 8.50 8.19 2nlbA1 CYS 12 HA -0.16 0.31 0.82 -0.75 4.58 4.79 2nlbA1 CYS 12 HB2 -0.06 -0.00 0.14 -0.04 2.97 3.00 2nlbA1 CYS 12 HB3 -0.56 -0.05 -0.11 -0.04 2.97 2.22 2nlbA1 LEU 13 H -0.14 0.81 0.28 -0.55 8.37 8.78 2nlbA1 LEU 13 HA -0.02 0.12 0.91 -0.75 4.35 4.60 2nlbA1 LEU 13 HB2 -0.03 0.08 -0.02 -0.04 1.64 1.63 2nlbA1 LEU 13 HB3 0.02 -0.05 -0.06 -0.04 1.64 1.50 2nlbA1 LEU 13 HG -0.02 -0.09 -0.72 -0.04 1.64 0.77 2nlbA1 LEU 13 HD13 0.00 0.01 -0.10 -0.04 0.93 0.80 2nlbA1 LEU 13 HD23 0.03 0.05 -0.13 -0.04 0.89 0.79 2nlbA1 TYR 14 H 0.15 0.18 0.10 -0.55 8.29 8.16 2nlbA1 TYR 14 HA 0.04 0.18 0.83 -0.75 4.56 4.85 2nlbA1 TYR 14 HB2 0.04 -0.02 0.11 -0.04 3.06 3.16 2nlbA1 TYR 14 HB3 0.04 0.04 0.24 -0.04 2.98 3.25 2nlbA1 TYR 14 HD2 0.07 0.09 -0.00 -0.04 7.15 7.26 2nlbA1 TYR 14 HE2 0.07 0.01 -0.12 -0.04 6.85 6.76 2nlbA1 SER 15 H 0.06 0.09 -0.44 -0.55 8.46 7.62 2nlbA1 SER 15 HA 0.06 0.17 0.49 -0.75 4.49 4.46 2nlbA1 SER 15 HB2 0.06 0.00 -0.03 -0.04 3.95 3.94 2nlbA1 SER 15 HB3 0.04 0.00 -0.02 -0.04 3.93 3.91 2nlbA1 ALA 16 H 0.02 0.08 0.07 -0.55 8.40 8.02 2nlbA1 ALA 16 HA 0.00 0.06 0.55 -0.75 4.34 4.20 2nlbA1 ALA 16 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 2nlbA1 CYS 17 H -0.01 0.05 0.07 -0.55 8.50 8.06 2nlbA1 CYS 17 HA -0.01 0.10 0.31 -0.75 4.58 4.22 2nlbA1 CYS 17 HB2 -0.01 -0.02 -0.00 -0.04 2.97 2.89 2nlbA1 CYS 17 HB3 -0.01 0.08 -0.25 -0.04 2.97 2.74 2nlbA1 PRO 18 HA -0.02 -0.00 0.41 -0.51 4.44 4.31 2nlbA1 PRO 18 HB2 0.02 0.11 -0.04 -0.04 2.28 2.34 2nlbA1 PRO 18 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 2nlbA1 PRO 18 HG2 0.02 0.04 0.01 -0.04 2.03 2.06 2nlbA1 PRO 18 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 2nlbA1 PRO 18 HD2 0.00 0.04 0.08 -0.04 3.68 3.77 2nlbA1 PRO 18 HD3 0.00 0.19 0.14 -0.04 3.65 3.94 2nlbA1 ILE 19 H -0.09 0.05 0.14 -0.55 8.25 7.79 2nlbA1 ILE 19 HA -0.22 0.07 0.49 -0.75 4.18 3.76 2nlbA1 ILE 19 HB -0.24 0.01 0.14 -0.04 1.89 1.75 2nlbA1 ILE 19 HG12 -1.52 0.03 -0.02 -0.04 1.49 -0.06 2nlbA1 ILE 19 HG13 -0.47 -0.02 0.12 -0.04 1.21 0.80 2nlbA1 ILE 19 HG23 -0.27 0.00 -0.00 -0.04 0.93 0.62 2nlbA1 ILE 19 HD13 -0.31 0.00 0.02 -0.04 0.88 0.56 2nlbA1 PHE 20 H -0.33 0.09 0.13 -0.55 8.34 7.68 2nlbA1 PHE 20 HA -0.00 -0.03 0.31 -0.75 4.62 4.14 2nlbA1 PHE 20 HB2 -0.00 0.17 0.13 -0.04 3.15 3.40 2nlbA1 PHE 20 HB3 -0.01 -0.02 0.14 -0.04 3.06 3.14 2nlbA1 PHE 20 HD2 -0.00 0.07 -0.08 -0.04 7.28 7.22 2nlbA1 PHE 20 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 2nlbA1 PHE 20 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 2nlbA1 THR 21 H 0.02 0.46 -0.46 -0.55 8.28 7.75 2nlbA1 THR 21 HA 0.05 0.24 0.86 -0.75 4.39 4.78 2nlbA1 THR 21 HB 0.02 -0.19 -0.13 -0.04 4.32 3.97 2nlbA1 THR 21 HG23 0.06 0.08 -0.27 -0.04 1.22 1.05 2nlbA1 LYS 22 H 0.01 0.00 0.19 -0.55 8.42 8.07 2nlbA1 LYS 22 HA -0.01 0.18 0.64 -0.75 4.32 4.38 2nlbA1 LYS 22 HB2 -0.00 0.02 0.10 -0.04 1.87 1.94 2nlbA1 LYS 22 HB3 0.00 0.06 -0.04 -0.04 1.79 1.77 2nlbA1 LYS 22 HG2 0.01 -0.09 0.01 -0.04 1.46 1.34 2nlbA1 LYS 22 HG3 -0.00 0.10 -0.25 -0.04 1.46 1.27 2nlbA1 LYS 22 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 2nlbA1 LYS 22 HD3 0.00 0.03 -0.03 -0.04 1.68 1.64 2nlbA1 LYS 22 HE2 0.02 0.01 -0.11 -0.04 2.99 2.87 2nlbA1 LYS 22 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 2nlbA1 ILE 23 H -0.01 0.11 0.15 -0.55 8.25 7.95 2nlbA1 ILE 23 HA -0.02 0.30 0.59 -0.75 4.18 4.29 2nlbA1 ILE 23 HB -0.01 -0.03 0.14 -0.04 1.89 1.94 2nlbA1 ILE 23 HG12 -0.02 -0.14 0.01 -0.04 1.49 1.31 2nlbA1 ILE 23 HG13 -0.03 0.11 0.12 -0.04 1.21 1.38 2nlbA1 ILE 23 HG23 -0.01 -0.01 0.06 -0.04 0.93 0.93 2nlbA1 ILE 23 HD13 -0.01 0.00 0.02 -0.04 0.88 0.85 2nlbA1 GLN 24 H -0.03 0.71 0.20 -0.55 8.47 8.81 2nlbA1 GLN 24 HA -0.02 0.07 0.67 -0.75 4.36 4.33 2nlbA1 GLN 24 HB2 -0.02 0.03 -0.13 -0.04 2.15 1.99 2nlbA1 GLN 24 HB3 -0.03 0.02 0.02 -0.04 2.02 1.99 2nlbA1 GLN 24 HG2 -0.02 -0.02 0.03 -0.04 2.40 2.34 2nlbA1 GLN 24 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.35 2nlbA1 GLN 24 HE21 -0.02 0.06 -0.04 -0.04 6.97 6.94 2nlbA1 GLN 24 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 2nlbA1 GLY 25 H -0.02 0.10 0.02 -0.55 8.43 7.98 2nlbA1 GLY 25 HA2 -0.02 0.01 0.34 -0.51 4.01 3.83 2nlbA1 GLY 25 HA3 -0.02 0.15 0.55 -0.51 4.01 4.18 2nlbA1 THR 26 H -0.04 0.25 0.23 -0.55 8.28 8.18 2nlbA1 THR 26 HA -0.07 0.12 1.01 -0.75 4.39 4.69 2nlbA1 THR 26 HB -0.04 0.09 0.08 -0.04 4.32 4.40 2nlbA1 THR 26 HG23 -0.02 0.00 -0.19 -0.04 1.22 0.97 2nlbA1 CYS 27 H -0.14 0.71 0.10 -0.55 8.50 8.62 2nlbA1 CYS 27 HA -0.15 0.01 0.61 -0.75 4.58 4.30 2nlbA1 CYS 27 HB2 -0.69 0.03 -0.20 -0.04 2.97 2.07 2nlbA1 CYS 27 HB3 -0.97 -0.09 0.02 -0.04 2.97 1.89 2nlbA1 TYR 28 H -0.01 0.06 0.15 -0.55 8.29 7.94 2nlbA1 TYR 28 HA 0.02 0.06 0.37 -0.75 4.56 4.25 2nlbA1 TYR 28 HB2 -0.00 0.10 -0.16 -0.04 3.06 2.95 2nlbA1 TYR 28 HB3 0.08 0.10 0.07 -0.04 2.98 3.19 2nlbA1 TYR 28 HD2 -0.19 0.01 -0.05 -0.04 7.15 6.87 2nlbA1 TYR 28 HE2 -0.30 0.06 -0.04 -0.04 6.85 6.53 2nlbA1 ARG 29 H 0.11 0.05 0.07 -0.55 8.46 8.13 2nlbA1 ARG 29 HA 0.06 0.03 0.26 -0.75 4.34 3.93 2nlbA1 ARG 29 HB2 0.08 0.17 0.14 -0.04 1.90 2.24 2nlbA1 ARG 29 HB3 0.05 0.05 0.18 -0.04 1.80 2.04 2nlbA1 ARG 29 HG2 0.09 -0.12 -0.18 -0.04 1.67 1.41 2nlbA1 ARG 29 HG3 0.05 0.07 -0.03 -0.04 1.67 1.72 2nlbA1 ARG 29 HD2 0.04 0.06 0.04 -0.04 3.22 3.32 2nlbA1 ARG 29 HD3 0.06 -0.08 0.07 -0.04 3.22 3.23 2nlbA1 GLY 30 H 0.04 -0.09 -0.55 -0.55 8.43 7.28 2nlbA1 GLY 30 HA2 0.00 -0.06 0.16 -0.51 4.01 3.60 2nlbA1 GLY 30 HA3 0.02 0.08 0.41 -0.51 4.01 4.01 2nlbA1 LYS 31 H 0.10 0.37 -0.36 -0.55 8.42 7.98 2nlbA1 LYS 31 HA 0.09 0.09 0.48 -0.75 4.32 4.24 2nlbA1 LYS 31 HB2 0.28 0.06 0.09 -0.04 1.87 2.26 2nlbA1 LYS 31 HB3 0.26 -0.06 0.06 -0.04 1.79 2.01 2nlbA1 LYS 31 HG2 0.10 0.11 -0.03 -0.04 1.46 1.59 2nlbA1 LYS 31 HG3 0.12 -0.06 0.03 -0.04 1.46 1.50 2nlbA1 LYS 31 HD2 0.08 -0.04 0.02 -0.04 1.69 1.72 2nlbA1 LYS 31 HD3 0.07 0.03 -0.04 -0.04 1.68 1.70 2nlbA1 LYS 31 HE2 0.05 0.05 0.00 -0.04 2.99 3.04 2nlbA1 LYS 31 HE3 0.05 -0.04 0.01 -0.04 2.99 2.97 2nlbA1 ALA 32 H -0.03 0.46 -0.01 -0.55 8.40 8.27 2nlbA1 ALA 32 HA -0.17 0.23 0.80 -0.75 4.34 4.45 2nlbA1 ALA 32 HB3 -0.59 -0.05 -0.24 -0.04 1.41 0.49 2nlbA1 LYS 33 H -0.10 0.68 0.30 -0.55 8.42 8.74 2nlbA1 LYS 33 HA -0.06 0.16 0.87 -0.75 4.32 4.53 2nlbA1 LYS 33 HB2 -0.04 0.06 0.10 -0.04 1.87 1.94 2nlbA1 LYS 33 HB3 -0.04 -0.02 -0.03 -0.04 1.79 1.67 2nlbA1 LYS 33 HG2 -0.02 -0.00 -0.03 -0.04 1.46 1.37 2nlbA1 LYS 33 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.42 2nlbA1 LYS 33 HD2 -0.00 0.20 0.04 -0.04 1.69 1.89 2nlbA1 LYS 33 HD3 -0.01 -0.10 0.00 -0.04 1.68 1.54 2nlbA1 LYS 33 HE2 0.00 -0.08 -0.02 -0.04 2.99 2.84 2nlbA1 LYS 33 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 2nlbA1 CYS 34 H -0.07 0.68 0.12 -0.55 8.50 8.69 2nlbA1 CYS 34 HA -0.10 0.22 0.76 -0.75 4.58 4.71 2nlbA1 CYS 34 HB2 -0.10 -0.04 -0.30 -0.04 2.97 2.49 2nlbA1 CYS 34 HB3 -0.06 0.11 -0.38 -0.04 2.97 2.61 2nlbA1 CYS 35 H -0.05 0.80 0.20 -0.55 8.50 8.90 2nlbA1 CYS 35 HA -0.02 0.18 0.67 -0.75 4.58 4.65 2nlbA1 CYS 35 HB2 -0.02 0.02 0.04 -0.04 2.97 2.97 2nlbA1 CYS 35 HB3 -0.01 -0.02 -0.13 -0.04 2.97 2.77 2nlbA1 LYS 36 H -0.01 0.63 0.17 -0.55 8.42 8.66 2nlbA1 LYS 36 HA -0.01 0.24 0.67 -0.75 4.32 4.47 2nlbA1 LYS 36 HB2 -0.03 -0.03 -0.30 -0.04 1.87 1.47 2nlbA1 LYS 36 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.75 2nlbA1 LYS 36 HG2 -0.01 -0.03 -0.02 -0.04 1.46 1.37 2nlbA1 LYS 36 HG3 -0.02 0.11 -0.29 -0.04 1.46 1.22 2nlbA1 LYS 36 HD2 -0.03 0.08 -0.25 -0.04 1.69 1.45 2nlbA1 LYS 36 HD3 -0.02 -0.07 -0.08 -0.04 1.68 1.47 2nlbA1 LYS 36 HE2 -0.01 -0.09 -0.00 -0.04 2.99 2.85 2nlbA1 LYS 36 HE3 -0.01 0.03 0.02 -0.04 2.99 2.98