============================================================================= 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 33.402 -0.677 11.380 -99.200 -91.000 TYR 3 0.840 28.232 4.536 14.339 -99.200 -91.000 TYR 14 0.840 40.437 -9.268 12.971 -99.200 -91.000 PHE 20 1.000 55.559 7.922 15.985 -99.200 -91.000 TYR 28 0.840 36.150 -5.406 12.527 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlqA1 ASP 1 HA -0.03 -0.07 0.21 -0.75 4.63 3.99 2nlqA1 ASP 1 HB2 0.06 -0.15 0.15 -0.04 2.71 2.72 2nlqA1 ASP 1 HB3 0.02 0.09 0.07 -0.04 2.70 2.85 2nlqA1 HIS 2 H 0.08 -0.01 0.18 -0.55 8.41 8.12 2nlqA1 HIS 2 HA -0.16 0.11 0.36 -0.75 4.63 4.18 2nlqA1 HIS 2 HB2 -0.14 -0.06 0.16 -0.04 3.26 3.18 2nlqA1 HIS 2 HB3 0.08 -0.03 0.19 -0.04 3.20 3.40 2nlqA1 HIS 2 HD2 0.00 -0.01 0.02 -0.04 6.97 6.94 2nlqA1 HIS 2 HE1 0.07 0.05 -0.04 -0.04 7.75 7.79 2nlqA1 TYR 3 H 0.22 0.05 -0.09 -0.55 8.29 7.92 2nlqA1 TYR 3 HA -0.11 0.08 0.31 -0.75 4.56 4.09 2nlqA1 TYR 3 HB2 0.05 -0.01 0.10 -0.04 3.06 3.16 2nlqA1 TYR 3 HB3 0.00 -0.02 0.07 -0.04 2.98 2.99 2nlqA1 TYR 3 HD2 0.01 -0.01 -0.12 -0.04 7.15 6.99 2nlqA1 TYR 3 HE2 0.00 0.02 -0.03 -0.04 6.85 6.80 2nlqA1 ASN 4 H 0.12 0.09 -0.19 -0.55 8.53 8.00 2nlqA1 ASN 4 HA -0.00 0.05 0.44 -0.75 4.76 4.49 2nlqA1 ASN 4 HB2 0.03 0.13 0.08 -0.04 2.88 3.08 2nlqA1 ASN 4 HB3 0.01 0.05 0.00 -0.04 2.79 2.81 2nlqA1 ASN 4 HD21 0.05 -0.02 0.00 -0.04 7.03 7.03 2nlqA1 ASN 4 HD22 0.04 0.08 0.02 -0.04 7.74 7.84 2nlqA1 CYS 5 H -0.09 0.53 -0.20 -0.55 8.50 8.19 2nlqA1 CYS 5 HA -0.08 0.07 0.26 -0.75 4.58 4.07 2nlqA1 CYS 5 HB2 -0.11 0.16 -0.06 -0.04 2.97 2.92 2nlqA1 CYS 5 HB3 -0.17 -0.05 0.06 -0.04 2.97 2.77 2nlqA1 VAL 6 H -0.29 0.62 -0.02 -0.55 8.24 8.00 2nlqA1 VAL 6 HA -0.15 0.25 0.46 -0.75 4.13 3.94 2nlqA1 VAL 6 HB -0.43 0.03 0.11 -0.04 2.12 1.79 2nlqA1 VAL 6 HG13 -0.14 -0.00 -0.08 -0.04 0.97 0.71 2nlqA1 VAL 6 HG23 -0.29 -0.00 0.04 -0.04 0.95 0.66 2nlqA1 SER 7 H -0.31 0.61 -0.06 -0.55 8.46 8.15 2nlqA1 SER 7 HA -0.19 0.02 0.44 -0.75 4.49 4.01 2nlqA1 SER 7 HB2 -0.20 -0.05 0.10 -0.04 3.95 3.75 2nlqA1 SER 7 HB3 -0.54 -0.07 0.13 -0.04 3.93 3.41 2nlqA1 SER 8 H -0.11 0.42 -0.43 -0.55 8.46 7.79 2nlqA1 SER 8 HA -0.05 0.07 0.49 -0.75 4.49 4.24 2nlqA1 SER 8 HB2 -0.03 -0.09 0.13 -0.04 3.95 3.92 2nlqA1 SER 8 HB3 -0.05 0.03 0.11 -0.04 3.93 3.98 2nlqA1 GLY 9 H -0.08 0.39 -0.43 -0.55 8.43 7.76 2nlqA1 GLY 9 HA2 -0.05 -0.01 0.31 -0.51 4.01 3.75 2nlqA1 GLY 9 HA3 -0.04 0.06 0.63 -0.51 4.01 4.15 2nlqA1 GLY 10 H -0.07 0.58 0.04 -0.55 8.43 8.43 2nlqA1 GLY 10 HA2 -0.03 0.25 0.83 -0.51 4.01 4.54 2nlqA1 GLY 10 HA3 -0.05 -0.09 0.12 -0.51 4.01 3.48 2nlqA1 GLN 11 H -0.03 0.57 0.25 -0.55 8.47 8.71 2nlqA1 GLN 11 HA -0.04 0.11 0.50 -0.75 4.36 4.18 2nlqA1 GLN 11 HB2 0.02 -0.03 0.05 -0.04 2.15 2.15 2nlqA1 GLN 11 HB3 -0.00 0.09 -0.06 -0.04 2.02 2.01 2nlqA1 GLN 11 HG2 -0.00 0.11 0.02 -0.04 2.40 2.48 2nlqA1 GLN 11 HG3 0.00 -0.08 -0.30 -0.04 2.39 1.98 2nlqA1 GLN 11 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.87 2nlqA1 GLN 11 HE22 0.01 0.04 -0.06 -0.04 7.69 7.65 2nlqA1 CYS 12 H 0.00 0.15 0.08 -0.55 8.50 8.18 2nlqA1 CYS 12 HA -0.14 0.35 0.62 -0.75 4.58 4.65 2nlqA1 CYS 12 HB2 0.01 -0.00 0.10 -0.04 2.97 3.04 2nlqA1 CYS 12 HB3 -0.50 -0.03 -0.11 -0.04 2.97 2.29 2nlqA1 LEU 13 H -0.06 0.73 0.28 -0.55 8.37 8.77 2nlqA1 LEU 13 HA 0.11 0.09 0.60 -0.75 4.35 4.39 2nlqA1 LEU 13 HB2 0.02 0.04 -0.12 -0.04 1.64 1.54 2nlqA1 LEU 13 HB3 0.06 -0.09 -0.09 -0.04 1.64 1.49 2nlqA1 LEU 13 HG 0.03 -0.02 -0.50 -0.04 1.64 1.11 2nlqA1 LEU 13 HD13 0.02 0.02 -0.04 -0.04 0.93 0.89 2nlqA1 LEU 13 HD23 0.07 0.01 0.03 -0.04 0.89 0.96 2nlqA1 TYR 14 H 0.30 0.13 0.09 -0.55 8.29 8.26 2nlqA1 TYR 14 HA 0.06 0.08 0.46 -0.75 4.56 4.40 2nlqA1 TYR 14 HB2 0.04 -0.06 0.11 -0.04 3.06 3.12 2nlqA1 TYR 14 HB3 0.04 0.07 0.01 -0.04 2.98 3.06 2nlqA1 TYR 14 HD2 0.08 0.07 -0.01 -0.04 7.15 7.24 2nlqA1 TYR 14 HE2 0.05 0.01 -0.07 -0.04 6.85 6.79 2nlqA1 SER 15 H 0.12 -0.02 -0.20 -0.55 8.46 7.80 2nlqA1 SER 15 HA 0.07 0.26 0.85 -0.75 4.49 4.91 2nlqA1 SER 15 HB2 0.07 -0.01 -0.03 -0.04 3.95 3.94 2nlqA1 SER 15 HB3 0.05 -0.11 0.18 -0.04 3.93 4.02 2nlqA1 ALA 16 H 0.03 0.08 0.08 -0.55 8.40 8.04 2nlqA1 ALA 16 HA 0.01 0.14 0.53 -0.75 4.34 4.26 2nlqA1 ALA 16 HB3 0.00 0.02 -0.01 -0.04 1.41 1.38 2nlqA1 CYS 17 H -0.01 0.11 0.08 -0.55 8.50 8.14 2nlqA1 CYS 17 HA -0.00 0.14 0.63 -0.75 4.58 4.60 2nlqA1 CYS 17 HB2 -0.02 -0.03 -0.06 -0.04 2.97 2.82 2nlqA1 CYS 17 HB3 -0.01 0.06 -0.25 -0.04 2.97 2.73 2nlqA1 PRO 18 HA -0.03 0.02 0.35 -0.51 4.44 4.26 2nlqA1 PRO 18 HB2 0.00 0.11 0.00 -0.04 2.28 2.35 2nlqA1 PRO 18 HB3 0.00 -0.01 0.05 -0.04 2.02 2.03 2nlqA1 PRO 18 HG2 0.02 0.08 -0.07 -0.04 2.03 2.01 2nlqA1 PRO 18 HG3 0.02 0.04 -0.00 -0.04 2.03 2.04 2nlqA1 PRO 18 HD2 0.00 0.03 0.09 -0.04 3.68 3.76 2nlqA1 PRO 18 HD3 0.01 0.17 0.12 -0.04 3.65 3.91 2nlqA1 ILE 19 H -0.09 0.06 0.12 -0.55 8.25 7.79 2nlqA1 ILE 19 HA -0.26 0.04 0.51 -0.75 4.18 3.72 2nlqA1 ILE 19 HB -0.24 -0.00 0.14 -0.04 1.89 1.75 2nlqA1 ILE 19 HG12 -2.00 0.04 -0.07 -0.04 1.49 -0.59 2nlqA1 ILE 19 HG13 -0.59 -0.01 0.10 -0.04 1.21 0.67 2nlqA1 ILE 19 HG23 -0.11 0.00 -0.01 -0.04 0.93 0.77 2nlqA1 ILE 19 HD13 -0.34 -0.00 0.01 -0.04 0.88 0.50 2nlqA1 PHE 20 H -0.38 0.11 0.19 -0.55 8.34 7.71 2nlqA1 PHE 20 HA -0.00 -0.03 0.31 -0.75 4.62 4.14 2nlqA1 PHE 20 HB2 -0.00 0.17 0.17 -0.04 3.15 3.44 2nlqA1 PHE 20 HB3 -0.00 -0.02 0.18 -0.04 3.06 3.18 2nlqA1 PHE 20 HD2 -0.00 0.07 -0.08 -0.04 7.28 7.23 2nlqA1 PHE 20 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 2nlqA1 PHE 20 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 2nlqA1 THR 21 H -0.01 0.41 -0.23 -0.55 8.28 7.91 2nlqA1 THR 21 HA 0.04 0.21 0.57 -0.75 4.39 4.46 2nlqA1 THR 21 HB 0.01 -0.25 -0.02 -0.04 4.32 4.02 2nlqA1 THR 21 HG23 0.04 0.07 -0.25 -0.04 1.22 1.03 2nlqA1 LYS 22 H 0.00 0.03 0.16 -0.55 8.42 8.05 2nlqA1 LYS 22 HA -0.01 0.17 0.63 -0.75 4.32 4.35 2nlqA1 LYS 22 HB2 -0.00 0.01 0.10 -0.04 1.87 1.94 2nlqA1 LYS 22 HB3 0.00 0.06 -0.14 -0.04 1.79 1.68 2nlqA1 LYS 22 HG2 0.01 -0.08 -0.07 -0.04 1.46 1.27 2nlqA1 LYS 22 HG3 -0.00 0.08 -0.30 -0.04 1.46 1.19 2nlqA1 LYS 22 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 2nlqA1 LYS 22 HD3 0.01 0.00 -0.07 -0.04 1.68 1.58 2nlqA1 LYS 22 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 2nlqA1 LYS 22 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2nlqA1 ILE 23 H -0.01 0.13 0.14 -0.55 8.25 7.96 2nlqA1 ILE 23 HA -0.02 0.20 0.56 -0.75 4.18 4.16 2nlqA1 ILE 23 HB -0.01 -0.03 0.18 -0.04 1.89 1.99 2nlqA1 ILE 23 HG12 -0.02 0.06 -0.00 -0.04 1.49 1.49 2nlqA1 ILE 23 HG13 -0.01 -0.11 0.05 -0.04 1.21 1.09 2nlqA1 ILE 23 HG23 -0.02 -0.02 0.01 -0.04 0.93 0.86 2nlqA1 ILE 23 HD13 -0.01 0.01 0.05 -0.04 0.88 0.88 2nlqA1 GLN 24 H -0.03 0.88 0.29 -0.55 8.47 9.07 2nlqA1 GLN 24 HA -0.02 0.08 0.60 -0.75 4.36 4.26 2nlqA1 GLN 24 HB2 -0.02 0.00 0.12 -0.04 2.15 2.21 2nlqA1 GLN 24 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.05 2nlqA1 GLN 24 HG2 -0.01 0.06 0.02 -0.04 2.40 2.44 2nlqA1 GLN 24 HG3 -0.01 -0.04 -0.52 -0.04 2.39 1.78 2nlqA1 GLN 24 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 2nlqA1 GLN 24 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 2nlqA1 GLY 25 H -0.02 0.12 0.01 -0.55 8.43 7.99 2nlqA1 GLY 25 HA2 -0.03 0.01 0.30 -0.51 4.01 3.79 2nlqA1 GLY 25 HA3 -0.03 0.21 0.66 -0.51 4.01 4.33 2nlqA1 THR 26 H -0.05 0.32 0.22 -0.55 8.28 8.22 2nlqA1 THR 26 HA -0.09 0.19 1.02 -0.75 4.39 4.76 2nlqA1 THR 26 HB -0.06 0.07 0.11 -0.04 4.32 4.40 2nlqA1 THR 26 HG23 -0.03 0.01 -0.15 -0.04 1.22 1.00 2nlqA1 CYS 27 H -0.18 0.76 0.05 -0.55 8.50 8.58 2nlqA1 CYS 27 HA -0.17 -0.02 0.54 -0.75 4.58 4.18 2nlqA1 CYS 27 HB2 -0.80 0.03 -0.26 -0.04 2.97 1.89 2nlqA1 CYS 27 HB3 -0.98 -0.09 -0.03 -0.04 2.97 1.83 2nlqA1 TYR 28 H -0.01 0.05 0.15 -0.55 8.29 7.93 2nlqA1 TYR 28 HA -0.01 0.07 0.34 -0.75 4.56 4.22 2nlqA1 TYR 28 HB2 -0.17 0.15 -0.06 -0.04 3.06 2.93 2nlqA1 TYR 28 HB3 0.01 0.09 0.09 -0.04 2.98 3.13 2nlqA1 TYR 28 HD2 -0.30 0.01 -0.06 -0.04 7.15 6.76 2nlqA1 TYR 28 HE2 -0.18 0.05 -0.06 -0.04 6.85 6.61 2nlqA1 ARG 29 H 0.08 0.02 0.04 -0.55 8.46 8.05 2nlqA1 ARG 29 HA 0.04 0.03 0.29 -0.75 4.34 3.95 2nlqA1 ARG 29 HB2 0.07 0.21 -0.08 -0.04 1.90 2.06 2nlqA1 ARG 29 HB3 0.04 0.05 0.19 -0.04 1.80 2.04 2nlqA1 ARG 29 HG2 0.07 -0.10 -0.19 -0.04 1.67 1.41 2nlqA1 ARG 29 HG3 0.04 0.06 -0.03 -0.04 1.67 1.70 2nlqA1 ARG 29 HD2 0.03 0.06 0.05 -0.04 3.22 3.32 2nlqA1 ARG 29 HD3 0.05 -0.11 0.07 -0.04 3.22 3.20 2nlqA1 GLY 30 H 0.00 -0.12 -0.59 -0.55 8.43 7.18 2nlqA1 GLY 30 HA2 -0.02 -0.04 0.19 -0.51 4.01 3.63 2nlqA1 GLY 30 HA3 0.01 0.09 0.31 -0.51 4.01 3.90 2nlqA1 ALA 31 H 0.04 0.40 -0.33 -0.55 8.40 7.97 2nlqA1 ALA 31 HA 0.06 0.11 0.52 -0.75 4.34 4.27 2nlqA1 ALA 31 HB3 0.19 -0.02 0.10 -0.04 1.41 1.64 2nlqA1 ALA 32 H -0.14 0.40 -0.02 -0.55 8.40 8.09 2nlqA1 ALA 32 HA -0.21 0.26 0.80 -0.75 4.34 4.44 2nlqA1 ALA 32 HB3 -0.67 -0.04 -0.28 -0.04 1.41 0.38 2nlqA1 LYS 33 H -0.10 0.72 0.25 -0.55 8.42 8.73 2nlqA1 LYS 33 HA -0.07 0.19 0.82 -0.75 4.32 4.50 2nlqA1 LYS 33 HB2 -0.04 -0.06 -0.13 -0.04 1.87 1.60 2nlqA1 LYS 33 HB3 -0.04 -0.01 0.02 -0.04 1.79 1.72 2nlqA1 LYS 33 HG2 -0.02 -0.01 -0.10 -0.04 1.46 1.29 2nlqA1 LYS 33 HG3 -0.02 0.15 -0.03 -0.04 1.46 1.52 2nlqA1 LYS 33 HD2 -0.00 0.10 -0.05 -0.04 1.69 1.70 2nlqA1 LYS 33 HD3 -0.01 -0.12 -0.02 -0.04 1.68 1.49 2nlqA1 LYS 33 HE2 0.00 -0.10 0.01 -0.04 2.99 2.86 2nlqA1 LYS 33 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.88 2nlqA1 CYS 34 H -0.07 0.57 -0.16 -0.55 8.50 8.29 2nlqA1 CYS 34 HA -0.09 0.16 0.61 -0.75 4.58 4.50 2nlqA1 CYS 34 HB2 -0.10 -0.03 -0.33 -0.04 2.97 2.47 2nlqA1 CYS 34 HB3 -0.06 0.13 -0.35 -0.04 2.97 2.64 2nlqA1 CYS 35 H -0.04 0.89 0.18 -0.55 8.50 8.98 2nlqA1 CYS 35 HA -0.02 0.23 0.72 -0.75 4.58 4.76 2nlqA1 CYS 35 HB2 -0.01 0.02 0.09 -0.04 2.97 3.03 2nlqA1 CYS 35 HB3 -0.01 -0.03 -0.08 -0.04 2.97 2.82 2nlqA1 LYS 36 H -0.01 0.48 0.18 -0.55 8.42 8.52 2nlqA1 LYS 36 HA -0.01 0.29 0.68 -0.75 4.32 4.54 2nlqA1 LYS 36 HB2 -0.01 -0.02 0.03 -0.04 1.87 1.83 2nlqA1 LYS 36 HB3 -0.02 0.14 -0.04 -0.04 1.79 1.84 2nlqA1 LYS 36 HG2 -0.03 -0.08 -0.65 -0.04 1.46 0.66 2nlqA1 LYS 36 HG3 -0.03 0.03 -0.18 -0.04 1.46 1.25 2nlqA1 LYS 36 HD2 -0.03 0.12 -0.29 -0.04 1.69 1.44 2nlqA1 LYS 36 HD3 -0.04 -0.02 -0.15 -0.04 1.68 1.43 2nlqA1 LYS 36 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.85 2nlqA1 LYS 36 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.89