============================================================================= 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 68.764 0.165 39.522 -99.200 -91.000 TYR 3 0.840 63.491 6.215 41.040 -99.200 -91.000 TYR 14 0.840 73.916 -8.874 42.311 -99.200 -91.000 PHE 20 1.000 89.786 7.141 44.558 -99.200 -91.000 TYR 28 0.840 70.271 -4.628 41.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlqC1 ASP 1 HA 0.01 -0.15 0.19 -0.75 4.63 3.92 2nlqC1 ASP 1 HB2 0.08 -0.12 0.16 -0.04 2.71 2.79 2nlqC1 ASP 1 HB3 0.04 0.10 0.08 -0.04 2.70 2.88 2nlqC1 HIS 2 H 0.15 -0.00 0.17 -0.55 8.41 8.18 2nlqC1 HIS 2 HA -0.11 0.12 0.48 -0.75 4.63 4.36 2nlqC1 HIS 2 HB2 0.06 -0.07 0.17 -0.04 3.26 3.38 2nlqC1 HIS 2 HB3 0.14 -0.03 0.17 -0.04 3.20 3.44 2nlqC1 HIS 2 HD2 0.15 -0.01 -0.04 -0.04 6.97 7.01 2nlqC1 HIS 2 HE1 0.08 0.06 0.01 -0.04 7.75 7.86 2nlqC1 TYR 3 H 0.20 0.06 -0.10 -0.55 8.29 7.90 2nlqC1 TYR 3 HA -0.17 0.10 0.35 -0.75 4.56 4.09 2nlqC1 TYR 3 HB2 0.01 -0.02 0.10 -0.04 3.06 3.12 2nlqC1 TYR 3 HB3 -0.01 -0.01 0.08 -0.04 2.98 3.00 2nlqC1 TYR 3 HD2 -0.01 -0.01 -0.12 -0.04 7.15 6.97 2nlqC1 TYR 3 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 2nlqC1 ASN 4 H 0.12 0.10 -0.21 -0.55 8.53 7.99 2nlqC1 ASN 4 HA 0.02 0.05 0.28 -0.75 4.76 4.36 2nlqC1 ASN 4 HB2 0.04 0.14 0.08 -0.04 2.88 3.10 2nlqC1 ASN 4 HB3 0.02 0.04 0.03 -0.04 2.79 2.84 2nlqC1 ASN 4 HD21 0.05 -0.02 0.00 -0.04 7.03 7.03 2nlqC1 ASN 4 HD22 0.04 0.08 0.03 -0.04 7.74 7.85 2nlqC1 CYS 5 H -0.05 0.48 -0.22 -0.55 8.50 8.16 2nlqC1 CYS 5 HA -0.06 0.06 0.29 -0.75 4.58 4.13 2nlqC1 CYS 5 HB2 -0.08 0.17 -0.02 -0.04 2.97 3.00 2nlqC1 CYS 5 HB3 -0.10 -0.04 0.08 -0.04 2.97 2.87 2nlqC1 VAL 6 H -0.22 0.51 -0.05 -0.55 8.24 7.94 2nlqC1 VAL 6 HA -0.11 0.32 0.45 -0.75 4.13 4.03 2nlqC1 VAL 6 HB -0.36 0.03 0.13 -0.04 2.12 1.87 2nlqC1 VAL 6 HG13 -0.14 -0.01 -0.01 -0.04 0.97 0.77 2nlqC1 VAL 6 HG23 -0.15 0.01 0.07 -0.04 0.95 0.85 2nlqC1 SER 7 H -0.27 0.57 -0.11 -0.55 8.46 8.10 2nlqC1 SER 7 HA -0.18 0.00 0.47 -0.75 4.49 4.03 2nlqC1 SER 7 HB2 -0.14 0.00 0.12 -0.04 3.95 3.89 2nlqC1 SER 7 HB3 -0.09 -0.05 -0.00 -0.04 3.93 3.75 2nlqC1 SER 8 H -0.08 0.58 -0.24 -0.55 8.46 8.16 2nlqC1 SER 8 HA -0.04 0.04 0.55 -0.75 4.49 4.28 2nlqC1 SER 8 HB2 -0.02 -0.10 0.16 -0.04 3.95 3.94 2nlqC1 SER 8 HB3 -0.03 0.01 0.13 -0.04 3.93 4.00 2nlqC1 GLY 9 H -0.07 0.37 -0.59 -0.55 8.43 7.59 2nlqC1 GLY 9 HA2 -0.04 -0.01 0.30 -0.51 4.01 3.74 2nlqC1 GLY 9 HA3 -0.03 0.05 0.57 -0.51 4.01 4.09 2nlqC1 GLY 10 H -0.06 0.53 -0.04 -0.55 8.43 8.32 2nlqC1 GLY 10 HA2 -0.02 0.21 0.82 -0.51 4.01 4.50 2nlqC1 GLY 10 HA3 -0.04 -0.05 0.15 -0.51 4.01 3.57 2nlqC1 GLN 11 H -0.03 0.64 0.29 -0.55 8.47 8.83 2nlqC1 GLN 11 HA -0.02 0.13 0.57 -0.75 4.36 4.28 2nlqC1 GLN 11 HB2 0.02 -0.04 0.07 -0.04 2.15 2.16 2nlqC1 GLN 11 HB3 0.00 0.09 -0.04 -0.04 2.02 2.03 2nlqC1 GLN 11 HG2 -0.00 0.08 -0.00 -0.04 2.40 2.44 2nlqC1 GLN 11 HG3 -0.00 -0.06 -0.27 -0.04 2.39 2.01 2nlqC1 GLN 11 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.87 2nlqC1 GLN 11 HE22 0.01 -0.01 -0.08 -0.04 7.69 7.57 2nlqC1 CYS 12 H 0.01 0.14 0.12 -0.55 8.50 8.22 2nlqC1 CYS 12 HA -0.18 0.38 0.74 -0.75 4.58 4.77 2nlqC1 CYS 12 HB2 -0.18 -0.02 0.07 -0.04 2.97 2.81 2nlqC1 CYS 12 HB3 -0.80 -0.04 -0.14 -0.04 2.97 1.95 2nlqC1 LEU 13 H -0.15 0.79 0.29 -0.55 8.37 8.75 2nlqC1 LEU 13 HA 0.03 0.08 0.88 -0.75 4.35 4.59 2nlqC1 LEU 13 HB2 -0.02 0.04 -0.12 -0.04 1.64 1.50 2nlqC1 LEU 13 HB3 0.03 -0.03 -0.18 -0.04 1.64 1.42 2nlqC1 LEU 13 HG 0.01 -0.03 -0.58 -0.04 1.64 1.00 2nlqC1 LEU 13 HD13 0.01 0.03 -0.11 -0.04 0.93 0.81 2nlqC1 LEU 13 HD23 0.06 0.00 0.01 -0.04 0.89 0.92 2nlqC1 TYR 14 H 0.24 0.12 0.14 -0.55 8.29 8.25 2nlqC1 TYR 14 HA 0.04 0.15 0.83 -0.75 4.56 4.83 2nlqC1 TYR 14 HB2 0.04 -0.05 0.12 -0.04 3.06 3.13 2nlqC1 TYR 14 HB3 0.04 0.05 0.05 -0.04 2.98 3.07 2nlqC1 TYR 14 HD2 0.08 0.08 0.04 -0.04 7.15 7.31 2nlqC1 TYR 14 HE2 0.06 0.01 -0.08 -0.04 6.85 6.81 2nlqC1 SER 15 H 0.13 -0.06 -0.06 -0.55 8.46 7.93 2nlqC1 SER 15 HA 0.07 0.12 0.48 -0.75 4.49 4.40 2nlqC1 SER 15 HB2 0.04 -0.08 0.15 -0.04 3.95 4.01 2nlqC1 SER 15 HB3 0.06 -0.02 0.06 -0.04 3.93 3.99 2nlqC1 ALA 16 H 0.02 0.04 0.07 -0.55 8.40 7.99 2nlqC1 ALA 16 HA 0.01 0.05 0.36 -0.75 4.34 4.01 2nlqC1 ALA 16 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 2nlqC1 CYS 17 H -0.01 0.04 0.07 -0.55 8.50 8.05 2nlqC1 CYS 17 HA -0.01 0.12 0.53 -0.75 4.58 4.47 2nlqC1 CYS 17 HB2 -0.01 -0.04 -0.04 -0.04 2.97 2.83 2nlqC1 CYS 17 HB3 -0.01 0.07 -0.28 -0.04 2.97 2.71 2nlqC1 PRO 18 HA -0.03 0.05 0.39 -0.51 4.44 4.33 2nlqC1 PRO 18 HB2 0.00 0.12 -0.01 -0.04 2.28 2.35 2nlqC1 PRO 18 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.02 2nlqC1 PRO 18 HG2 0.02 0.08 -0.11 -0.04 2.03 1.98 2nlqC1 PRO 18 HG3 0.01 0.03 -0.03 -0.04 2.03 2.00 2nlqC1 PRO 18 HD2 -0.00 0.01 0.06 -0.04 3.68 3.72 2nlqC1 PRO 18 HD3 0.00 0.18 0.09 -0.04 3.65 3.88 2nlqC1 ILE 19 H -0.10 0.07 0.11 -0.55 8.25 7.78 2nlqC1 ILE 19 HA -0.28 0.02 0.46 -0.75 4.18 3.62 2nlqC1 ILE 19 HB -0.25 -0.01 0.14 -0.04 1.89 1.72 2nlqC1 ILE 19 HG12 -2.30 0.04 -0.07 -0.04 1.49 -0.88 2nlqC1 ILE 19 HG13 -0.66 -0.02 0.09 -0.04 1.21 0.58 2nlqC1 ILE 19 HG23 -0.10 0.01 -0.01 -0.04 0.93 0.79 2nlqC1 ILE 19 HD13 -0.36 -0.00 0.01 -0.04 0.88 0.49 2nlqC1 PHE 20 H -0.29 0.10 0.20 -0.55 8.34 7.80 2nlqC1 PHE 20 HA -0.00 -0.02 0.30 -0.75 4.62 4.14 2nlqC1 PHE 20 HB2 -0.00 0.23 0.07 -0.04 3.15 3.41 2nlqC1 PHE 20 HB3 -0.00 -0.00 0.17 -0.04 3.06 3.18 2nlqC1 PHE 20 HD2 -0.00 0.06 -0.07 -0.04 7.28 7.22 2nlqC1 PHE 20 HE2 -0.00 -0.00 -0.03 -0.04 7.38 7.31 2nlqC1 PHE 20 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 2nlqC1 THR 21 H 0.01 0.39 -0.11 -0.55 8.28 8.02 2nlqC1 THR 21 HA 0.05 0.27 0.77 -0.75 4.39 4.72 2nlqC1 THR 21 HB 0.01 -0.21 -0.09 -0.04 4.32 3.99 2nlqC1 THR 21 HG23 0.05 0.08 -0.37 -0.04 1.22 0.94 2nlqC1 LYS 22 H 0.01 -0.02 0.18 -0.55 8.42 8.03 2nlqC1 LYS 22 HA -0.00 0.19 0.70 -0.75 4.32 4.45 2nlqC1 LYS 22 HB2 -0.00 0.02 0.12 -0.04 1.87 1.97 2nlqC1 LYS 22 HB3 0.01 0.06 -0.08 -0.04 1.79 1.73 2nlqC1 LYS 22 HG2 0.01 -0.07 -0.03 -0.04 1.46 1.33 2nlqC1 LYS 22 HG3 0.00 0.10 -0.21 -0.04 1.46 1.31 2nlqC1 LYS 22 HD2 0.00 0.03 -0.02 -0.04 1.69 1.66 2nlqC1 LYS 22 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 2nlqC1 LYS 22 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2nlqC1 LYS 22 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2nlqC1 ILE 23 H -0.01 0.12 0.14 -0.55 8.25 7.96 2nlqC1 ILE 23 HA -0.02 0.14 0.55 -0.75 4.18 4.10 2nlqC1 ILE 23 HB -0.01 -0.03 0.17 -0.04 1.89 1.98 2nlqC1 ILE 23 HG12 -0.02 0.05 0.02 -0.04 1.49 1.50 2nlqC1 ILE 23 HG13 -0.01 -0.09 0.09 -0.04 1.21 1.16 2nlqC1 ILE 23 HG23 -0.02 0.00 -0.05 -0.04 0.93 0.82 2nlqC1 ILE 23 HD13 -0.01 0.01 0.03 -0.04 0.88 0.87 2nlqC1 GLN 24 H -0.03 0.83 0.26 -0.55 8.47 8.99 2nlqC1 GLN 24 HA -0.01 0.04 0.66 -0.75 4.36 4.30 2nlqC1 GLN 24 HB2 -0.02 -0.01 0.03 -0.04 2.15 2.10 2nlqC1 GLN 24 HB3 -0.02 -0.01 0.13 -0.04 2.02 2.08 2nlqC1 GLN 24 HG2 -0.01 -0.01 0.06 -0.04 2.40 2.40 2nlqC1 GLN 24 HG3 -0.01 0.09 -0.44 -0.04 2.39 1.98 2nlqC1 GLN 24 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 2nlqC1 GLN 24 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 2nlqC1 GLY 25 H -0.02 0.10 0.08 -0.55 8.43 8.04 2nlqC1 GLY 25 HA2 -0.02 0.01 0.36 -0.51 4.01 3.84 2nlqC1 GLY 25 HA3 -0.03 0.24 0.85 -0.51 4.01 4.56 2nlqC1 THR 26 H -0.04 0.26 0.19 -0.55 8.28 8.15 2nlqC1 THR 26 HA -0.09 0.21 1.02 -0.75 4.39 4.78 2nlqC1 THR 26 HB -0.05 0.11 0.12 -0.04 4.32 4.45 2nlqC1 THR 26 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.03 2nlqC1 CYS 27 H -0.17 0.67 0.07 -0.55 8.50 8.52 2nlqC1 CYS 27 HA -0.16 0.02 0.56 -0.75 4.58 4.25 2nlqC1 CYS 27 HB2 -0.70 0.04 -0.33 -0.04 2.97 1.94 2nlqC1 CYS 27 HB3 -1.19 -0.06 -0.10 -0.04 2.97 1.58 2nlqC1 TYR 28 H 0.07 0.05 0.14 -0.55 8.29 7.99 2nlqC1 TYR 28 HA -0.01 0.06 0.34 -0.75 4.56 4.20 2nlqC1 TYR 28 HB2 -0.14 0.11 -0.17 -0.04 3.06 2.83 2nlqC1 TYR 28 HB3 0.01 0.09 0.06 -0.04 2.98 3.10 2nlqC1 TYR 28 HD2 -0.36 0.00 -0.06 -0.04 7.15 6.68 2nlqC1 TYR 28 HE2 -0.34 0.04 -0.06 -0.04 6.85 6.44 2nlqC1 ARG 29 H 0.10 0.02 0.03 -0.55 8.46 8.05 2nlqC1 ARG 29 HA 0.05 0.04 0.28 -0.75 4.34 3.96 2nlqC1 ARG 29 HB2 0.07 0.17 0.03 -0.04 1.90 2.13 2nlqC1 ARG 29 HB3 0.05 0.06 0.20 -0.04 1.80 2.06 2nlqC1 ARG 29 HG2 0.07 -0.11 -0.12 -0.04 1.67 1.47 2nlqC1 ARG 29 HG3 0.05 0.06 -0.02 -0.04 1.67 1.72 2nlqC1 ARG 29 HD2 0.04 0.06 0.04 -0.04 3.22 3.32 2nlqC1 ARG 29 HD3 0.05 -0.07 0.07 -0.04 3.22 3.22 2nlqC1 GLY 30 H 0.02 -0.05 -0.60 -0.55 8.43 7.25 2nlqC1 GLY 30 HA2 -0.01 -0.04 0.20 -0.51 4.01 3.65 2nlqC1 GLY 30 HA3 0.02 0.09 0.17 -0.51 4.01 3.78 2nlqC1 ALA 31 H 0.06 0.37 -0.42 -0.55 8.40 7.86 2nlqC1 ALA 31 HA 0.07 0.10 0.56 -0.75 4.34 4.31 2nlqC1 ALA 31 HB3 0.20 -0.00 0.09 -0.04 1.41 1.66 2nlqC1 ALA 32 H -0.11 0.33 -0.06 -0.55 8.40 8.01 2nlqC1 ALA 32 HA -0.18 0.28 0.83 -0.75 4.34 4.51 2nlqC1 ALA 32 HB3 -0.71 -0.04 -0.29 -0.04 1.41 0.33 2nlqC1 LYS 33 H -0.14 0.72 0.26 -0.55 8.42 8.71 2nlqC1 LYS 33 HA -0.08 0.19 0.87 -0.75 4.32 4.54 2nlqC1 LYS 33 HB2 -0.05 0.04 0.02 -0.04 1.87 1.83 2nlqC1 LYS 33 HB3 -0.04 -0.01 -0.01 -0.04 1.79 1.68 2nlqC1 LYS 33 HG2 -0.03 -0.01 -0.04 -0.04 1.46 1.34 2nlqC1 LYS 33 HG3 -0.03 0.01 -0.04 -0.04 1.46 1.36 2nlqC1 LYS 33 HD2 -0.01 -0.00 -0.07 -0.04 1.69 1.56 2nlqC1 LYS 33 HD3 -0.01 -0.10 -0.02 -0.04 1.68 1.51 2nlqC1 LYS 33 HE2 0.01 -0.07 -0.06 -0.04 2.99 2.84 2nlqC1 LYS 33 HE3 0.02 0.16 -0.08 -0.04 2.99 3.04 2nlqC1 CYS 34 H -0.08 0.64 -0.14 -0.55 8.50 8.37 2nlqC1 CYS 34 HA -0.10 0.17 0.58 -0.75 4.58 4.48 2nlqC1 CYS 34 HB2 -0.09 -0.01 -0.33 -0.04 2.97 2.50 2nlqC1 CYS 34 HB3 -0.06 0.01 -0.35 -0.04 2.97 2.54 2nlqC1 CYS 35 H -0.05 0.90 0.22 -0.55 8.50 9.02 2nlqC1 CYS 35 HA -0.02 0.18 0.69 -0.75 4.58 4.68 2nlqC1 CYS 35 HB2 -0.01 0.02 0.04 -0.04 2.97 2.97 2nlqC1 CYS 35 HB3 -0.01 -0.03 -0.10 -0.04 2.97 2.79 2nlqC1 LYS 36 H -0.01 0.52 0.19 -0.55 8.42 8.57 2nlqC1 LYS 36 HA -0.00 0.20 0.32 -0.75 4.32 4.09 2nlqC1 LYS 36 HB2 -0.02 0.01 -0.29 -0.04 1.87 1.53 2nlqC1 LYS 36 HB3 -0.01 0.00 -0.02 -0.04 1.79 1.72 2nlqC1 LYS 36 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.40 2nlqC1 LYS 36 HG3 -0.02 0.18 -0.36 -0.04 1.46 1.22 2nlqC1 LYS 36 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.58 2nlqC1 LYS 36 HD3 -0.01 -0.10 -0.00 -0.04 1.68 1.53 2nlqC1 LYS 36 HE2 -0.02 0.40 0.23 -0.04 2.99 3.56 2nlqC1 LYS 36 HE3 -0.01 -0.10 0.06 -0.04 2.99 2.90