============================================================================= 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 26.205 27.339 11.384 -99.200 -91.000 TYR 3 0.840 19.846 24.232 7.713 -99.200 -91.000 TYR 14 0.840 35.853 25.724 17.574 -99.200 -91.000 PHE 20 1.000 20.961 27.483 33.556 -99.200 -91.000 TYR 28 0.840 31.444 26.161 13.687 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlcC1 ASP 1 HA 0.01 -0.04 0.18 -0.75 4.63 4.03 2nlcC1 ASP 1 HB2 0.08 -0.16 0.16 -0.04 2.71 2.75 2nlcC1 ASP 1 HB3 0.04 0.09 0.08 -0.04 2.70 2.87 2nlcC1 HIS 2 H 0.15 0.04 0.17 -0.55 8.41 8.22 2nlcC1 HIS 2 HA -0.11 0.12 0.35 -0.75 4.63 4.24 2nlcC1 HIS 2 HB2 0.06 -0.06 0.16 -0.04 3.26 3.37 2nlcC1 HIS 2 HB3 0.12 -0.02 0.18 -0.04 3.20 3.43 2nlcC1 HIS 2 HD2 0.07 -0.00 0.03 -0.04 6.97 7.02 2nlcC1 HIS 2 HE1 0.05 0.05 -0.05 -0.04 7.75 7.76 2nlcC1 TYR 3 H 0.24 0.04 -0.11 -0.55 8.29 7.91 2nlcC1 TYR 3 HA -0.04 0.09 0.27 -0.75 4.56 4.12 2nlcC1 TYR 3 HB2 0.07 -0.01 0.09 -0.04 3.06 3.16 2nlcC1 TYR 3 HB3 0.02 -0.03 0.07 -0.04 2.98 3.00 2nlcC1 TYR 3 HD2 0.02 -0.00 -0.17 -0.04 7.15 6.95 2nlcC1 TYR 3 HE2 0.00 0.03 -0.05 -0.04 6.85 6.79 2nlcC1 ASN 4 H 0.15 0.10 -0.21 -0.55 8.53 8.02 2nlcC1 ASN 4 HA 0.04 0.05 0.36 -0.75 4.76 4.46 2nlcC1 ASN 4 HB2 0.04 0.18 0.06 -0.04 2.88 3.11 2nlcC1 ASN 4 HB3 0.02 0.04 0.01 -0.04 2.79 2.82 2nlcC1 ASN 4 HD21 0.05 -0.03 0.01 -0.04 7.03 7.02 2nlcC1 ASN 4 HD22 0.04 0.10 0.03 -0.04 7.74 7.87 2nlcC1 CYS 5 H -0.10 0.36 -0.44 -0.55 8.50 7.78 2nlcC1 CYS 5 HA -0.09 0.06 0.26 -0.75 4.58 4.05 2nlcC1 CYS 5 HB2 -0.11 0.16 -0.11 -0.04 2.97 2.87 2nlcC1 CYS 5 HB3 -0.19 -0.03 0.03 -0.04 2.97 2.74 2nlcC1 VAL 6 H -0.33 0.62 0.06 -0.55 8.24 8.04 2nlcC1 VAL 6 HA -0.16 0.25 0.37 -0.75 4.13 3.84 2nlcC1 VAL 6 HB -0.56 0.02 0.11 -0.04 2.12 1.64 2nlcC1 VAL 6 HG13 -0.10 0.01 -0.00 -0.04 0.97 0.83 2nlcC1 VAL 6 HG23 -0.26 0.02 0.02 -0.04 0.95 0.69 2nlcC1 SER 7 H -0.31 0.45 -0.19 -0.55 8.46 7.86 2nlcC1 SER 7 HA -0.20 0.03 0.40 -0.75 4.49 3.96 2nlcC1 SER 7 HB2 -0.25 -0.05 0.06 -0.04 3.95 3.66 2nlcC1 SER 7 HB3 -0.63 -0.04 0.11 -0.04 3.93 3.33 2nlcC1 ALA 8 H -0.13 0.29 -0.41 -0.55 8.40 7.61 2nlcC1 ALA 8 HA -0.06 0.09 0.72 -0.75 4.34 4.34 2nlcC1 ALA 8 HB3 -0.05 0.01 0.12 -0.04 1.41 1.46 2nlcC1 GLY 9 H -0.09 0.44 -0.38 -0.55 8.43 7.85 2nlcC1 GLY 9 HA2 -0.05 0.02 0.32 -0.51 4.01 3.78 2nlcC1 GLY 9 HA3 -0.04 0.04 0.63 -0.51 4.01 4.13 2nlcC1 GLY 10 H -0.08 0.42 -0.10 -0.55 8.43 8.13 2nlcC1 GLY 10 HA2 -0.04 0.17 0.60 -0.51 4.01 4.23 2nlcC1 GLY 10 HA3 -0.06 -0.08 0.09 -0.51 4.01 3.45 2nlcC1 GLN 11 H -0.04 0.67 0.27 -0.55 8.47 8.82 2nlcC1 GLN 11 HA -0.03 0.15 0.82 -0.75 4.36 4.54 2nlcC1 GLN 11 HB2 -0.01 0.01 0.05 -0.04 2.15 2.16 2nlcC1 GLN 11 HB3 0.00 -0.01 -0.20 -0.04 2.02 1.77 2nlcC1 GLN 11 HG2 0.01 0.00 -0.03 -0.04 2.40 2.34 2nlcC1 GLN 11 HG3 -0.00 0.10 -0.13 -0.04 2.39 2.32 2nlcC1 GLN 11 HE21 0.03 -0.03 -0.05 -0.04 6.97 6.88 2nlcC1 GLN 11 HE22 0.02 0.05 -0.05 -0.04 7.69 7.67 2nlcC1 CYS 12 H -0.04 0.17 0.04 -0.55 8.50 8.12 2nlcC1 CYS 12 HA -0.22 0.31 0.64 -0.75 4.58 4.56 2nlcC1 CYS 12 HB2 -0.20 0.01 0.12 -0.04 2.97 2.86 2nlcC1 CYS 12 HB3 -0.92 -0.05 -0.10 -0.04 2.97 1.86 2nlcC1 LEU 13 H -0.14 0.77 0.29 -0.55 8.37 8.75 2nlcC1 LEU 13 HA 0.03 0.13 0.95 -0.75 4.35 4.71 2nlcC1 LEU 13 HB2 -0.02 0.09 -0.03 -0.04 1.64 1.65 2nlcC1 LEU 13 HB3 0.04 -0.12 -0.02 -0.04 1.64 1.49 2nlcC1 LEU 13 HG -0.01 -0.04 -0.48 -0.04 1.64 1.07 2nlcC1 LEU 13 HD13 0.01 0.01 -0.09 -0.04 0.93 0.82 2nlcC1 LEU 13 HD23 0.05 0.04 -0.11 -0.04 0.89 0.83 2nlcC1 TYR 14 H 0.26 0.15 0.16 -0.55 8.29 8.30 2nlcC1 TYR 14 HA 0.04 0.21 0.84 -0.75 4.56 4.89 2nlcC1 TYR 14 HB2 0.04 -0.04 0.07 -0.04 3.06 3.10 2nlcC1 TYR 14 HB3 0.04 0.04 0.12 -0.04 2.98 3.14 2nlcC1 TYR 14 HD2 0.08 0.07 0.02 -0.04 7.15 7.28 2nlcC1 TYR 14 HE2 0.11 0.00 -0.07 -0.04 6.85 6.86 2nlcC1 SER 15 H 0.10 -0.06 -0.13 -0.55 8.46 7.83 2nlcC1 SER 15 HA 0.06 0.11 0.66 -0.75 4.49 4.58 2nlcC1 SER 15 HB2 0.03 -0.01 0.08 -0.04 3.95 4.02 2nlcC1 SER 15 HB3 0.06 -0.07 0.05 -0.04 3.93 3.93 2nlcC1 ALA 16 H 0.02 0.06 0.08 -0.55 8.40 8.01 2nlcC1 ALA 16 HA 0.00 0.04 0.47 -0.75 4.34 4.11 2nlcC1 ALA 16 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2nlcC1 CYS 17 H -0.01 0.04 0.07 -0.55 8.50 8.05 2nlcC1 CYS 17 HA -0.00 0.09 0.26 -0.75 4.58 4.17 2nlcC1 CYS 17 HB2 -0.01 -0.03 -0.01 -0.04 2.97 2.88 2nlcC1 CYS 17 HB3 -0.01 0.09 -0.30 -0.04 2.97 2.71 2nlcC1 PRO 18 HA -0.02 0.06 0.46 -0.51 4.44 4.43 2nlcC1 PRO 18 HB2 0.01 0.06 0.05 -0.04 2.28 2.37 2nlcC1 PRO 18 HB3 0.01 -0.00 0.07 -0.04 2.02 2.05 2nlcC1 PRO 18 HG2 0.04 0.10 -0.09 -0.04 2.03 2.04 2nlcC1 PRO 18 HG3 0.03 0.01 -0.00 -0.04 2.03 2.03 2nlcC1 PRO 18 HD2 0.01 0.01 0.06 -0.04 3.68 3.71 2nlcC1 PRO 18 HD3 0.01 0.16 0.10 -0.04 3.65 3.88 2nlcC1 ILE 19 H -0.09 0.05 0.13 -0.55 8.25 7.79 2nlcC1 ILE 19 HA -0.22 0.04 0.41 -0.75 4.18 3.64 2nlcC1 ILE 19 HB -0.28 0.00 0.14 -0.04 1.89 1.71 2nlcC1 ILE 19 HG12 -1.86 0.00 -0.19 -0.04 1.49 -0.60 2nlcC1 ILE 19 HG13 -0.61 0.00 0.07 -0.04 1.21 0.62 2nlcC1 ILE 19 HG23 -0.20 0.00 0.04 -0.04 0.93 0.73 2nlcC1 ILE 19 HD13 -0.81 -0.00 -0.02 -0.04 0.88 0.01 2nlcC1 PHE 20 H -0.24 0.10 0.16 -0.55 8.34 7.80 2nlcC1 PHE 20 HA -0.01 -0.03 0.32 -0.75 4.62 4.15 2nlcC1 PHE 20 HB2 -0.00 0.22 0.24 -0.04 3.15 3.56 2nlcC1 PHE 20 HB3 -0.01 -0.01 0.17 -0.04 3.06 3.16 2nlcC1 PHE 20 HD2 -0.00 0.07 -0.06 -0.04 7.28 7.25 2nlcC1 PHE 20 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.29 2nlcC1 PHE 20 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.23 2nlcC1 THR 21 H 0.02 0.40 -0.19 -0.55 8.28 7.96 2nlcC1 THR 21 HA 0.04 0.21 0.80 -0.75 4.39 4.69 2nlcC1 THR 21 HB 0.02 -0.21 -0.19 -0.04 4.32 3.90 2nlcC1 THR 21 HG23 0.07 0.09 -0.32 -0.04 1.22 1.01 2nlcC1 LYS 22 H 0.01 0.06 0.23 -0.55 8.42 8.16 2nlcC1 LYS 22 HA -0.01 0.15 0.64 -0.75 4.32 4.35 2nlcC1 LYS 22 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.94 2nlcC1 LYS 22 HB3 -0.00 0.08 -0.09 -0.04 1.79 1.74 2nlcC1 LYS 22 HG2 0.01 -0.07 -0.06 -0.04 1.46 1.29 2nlcC1 LYS 22 HG3 -0.00 0.13 -0.19 -0.04 1.46 1.35 2nlcC1 LYS 22 HD2 -0.00 0.03 -0.02 -0.04 1.69 1.65 2nlcC1 LYS 22 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.57 2nlcC1 LYS 22 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2nlcC1 LYS 22 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 2nlcC1 ILE 23 H -0.01 0.11 0.17 -0.55 8.25 7.97 2nlcC1 ILE 23 HA -0.02 0.25 0.52 -0.75 4.18 4.17 2nlcC1 ILE 23 HB -0.02 -0.02 0.14 -0.04 1.89 1.95 2nlcC1 ILE 23 HG12 -0.02 -0.04 0.01 -0.04 1.49 1.41 2nlcC1 ILE 23 HG13 -0.03 0.03 0.29 -0.04 1.21 1.46 2nlcC1 ILE 23 HG23 -0.01 0.00 0.08 -0.04 0.93 0.95 2nlcC1 ILE 23 HD13 -0.02 0.01 0.06 -0.04 0.88 0.88 2nlcC1 GLN 24 H -0.03 0.57 0.43 -0.55 8.47 8.89 2nlcC1 GLN 24 HA -0.02 0.15 0.62 -0.75 4.36 4.36 2nlcC1 GLN 24 HB2 -0.03 0.00 0.00 -0.04 2.15 2.08 2nlcC1 GLN 24 HB3 -0.02 -0.01 0.16 -0.04 2.02 2.10 2nlcC1 GLN 24 HG2 -0.01 -0.02 0.09 -0.04 2.40 2.41 2nlcC1 GLN 24 HG3 -0.01 0.21 -0.33 -0.04 2.39 2.22 2nlcC1 GLN 24 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.93 2nlcC1 GLN 24 HE22 -0.01 0.02 -0.07 -0.04 7.69 7.58 2nlcC1 GLY 25 H -0.03 0.18 0.26 -0.55 8.43 8.30 2nlcC1 GLY 25 HA2 -0.02 0.05 0.44 -0.51 4.01 3.96 2nlcC1 GLY 25 HA3 -0.03 0.20 0.35 -0.51 4.01 4.02 2nlcC1 THR 26 H -0.04 0.27 0.17 -0.55 8.28 8.13 2nlcC1 THR 26 HA -0.08 0.14 1.01 -0.75 4.39 4.70 2nlcC1 THR 26 HB -0.05 0.18 0.15 -0.04 4.32 4.56 2nlcC1 THR 26 HG23 -0.03 0.00 -0.11 -0.04 1.22 1.04 2nlcC1 CYS 27 H -0.17 0.66 -0.03 -0.55 8.50 8.42 2nlcC1 CYS 27 HA -0.09 0.05 0.40 -0.75 4.58 4.18 2nlcC1 CYS 27 HB2 -0.87 0.03 -0.22 -0.04 2.97 1.87 2nlcC1 CYS 27 HB3 -0.57 -0.12 0.02 -0.04 2.97 2.27 2nlcC1 TYR 28 H 0.13 0.07 0.12 -0.55 8.29 8.06 2nlcC1 TYR 28 HA -0.00 0.07 0.34 -0.75 4.56 4.22 2nlcC1 TYR 28 HB2 -0.12 0.10 -0.22 -0.04 3.06 2.78 2nlcC1 TYR 28 HB3 0.02 0.10 0.07 -0.04 2.98 3.12 2nlcC1 TYR 28 HD2 -0.24 -0.01 -0.06 -0.04 7.15 6.81 2nlcC1 TYR 28 HE2 -0.09 0.06 -0.04 -0.04 6.85 6.73 2nlcC1 ARG 29 H 0.10 0.02 0.03 -0.55 8.46 8.06 2nlcC1 ARG 29 HA 0.05 0.03 0.30 -0.75 4.34 3.97 2nlcC1 ARG 29 HB2 0.07 0.17 -0.04 -0.04 1.90 2.06 2nlcC1 ARG 29 HB3 0.04 0.05 0.16 -0.04 1.80 2.01 2nlcC1 ARG 29 HG2 0.07 -0.11 -0.18 -0.04 1.67 1.41 2nlcC1 ARG 29 HG3 0.04 0.06 -0.04 -0.04 1.67 1.70 2nlcC1 ARG 29 HD2 0.04 0.06 0.04 -0.04 3.22 3.32 2nlcC1 ARG 29 HD3 0.05 -0.10 0.07 -0.04 3.22 3.21 2nlcC1 GLY 30 H 0.03 -0.07 -0.56 -0.55 8.43 7.28 2nlcC1 GLY 30 HA2 -0.00 -0.04 0.22 -0.51 4.01 3.67 2nlcC1 GLY 30 HA3 0.02 0.08 0.28 -0.51 4.01 3.87 2nlcC1 LYS 31 H 0.06 0.43 -0.35 -0.55 8.42 8.01 2nlcC1 LYS 31 HA 0.07 0.08 0.38 -0.75 4.32 4.10 2nlcC1 LYS 31 HB2 0.20 0.01 0.07 -0.04 1.87 2.11 2nlcC1 LYS 31 HB3 0.29 -0.07 0.07 -0.04 1.79 2.04 2nlcC1 LYS 31 HG2 0.10 0.15 0.03 -0.04 1.46 1.70 2nlcC1 LYS 31 HG3 0.15 -0.08 0.03 -0.04 1.46 1.51 2nlcC1 LYS 31 HD2 0.10 -0.05 0.03 -0.04 1.69 1.73 2nlcC1 LYS 31 HD3 0.08 0.04 -0.02 -0.04 1.68 1.73 2nlcC1 LYS 31 HE2 0.06 0.08 0.03 -0.04 2.99 3.11 2nlcC1 LYS 31 HE3 0.06 -0.05 0.01 -0.04 2.99 2.97 2nlcC1 ALA 32 H -0.11 0.44 -0.03 -0.55 8.40 8.16 2nlcC1 ALA 32 HA -0.25 0.30 0.89 -0.75 4.34 4.53 2nlcC1 ALA 32 HB3 -0.63 -0.06 -0.27 -0.04 1.41 0.41 2nlcC1 LYS 33 H -0.14 0.93 0.33 -0.55 8.42 8.98 2nlcC1 LYS 33 HA -0.08 0.16 0.94 -0.75 4.32 4.59 2nlcC1 LYS 33 HB2 -0.05 0.09 0.05 -0.04 1.87 1.92 2nlcC1 LYS 33 HB3 -0.05 -0.05 -0.09 -0.04 1.79 1.57 2nlcC1 LYS 33 HG2 -0.03 -0.01 -0.00 -0.04 1.46 1.37 2nlcC1 LYS 33 HG3 -0.03 0.05 -0.10 -0.04 1.46 1.34 2nlcC1 LYS 33 HD2 -0.01 0.18 -0.04 -0.04 1.69 1.78 2nlcC1 LYS 33 HD3 -0.02 -0.11 -0.01 -0.04 1.68 1.50 2nlcC1 LYS 33 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2nlcC1 LYS 33 HE3 0.01 0.10 -0.18 -0.04 2.99 2.87 2nlcC1 CYS 34 H -0.08 0.69 0.11 -0.55 8.50 8.68 2nlcC1 CYS 34 HA -0.11 0.28 0.86 -0.75 4.58 4.85 2nlcC1 CYS 34 HB2 -0.10 0.05 -0.39 -0.04 2.97 2.49 2nlcC1 CYS 34 HB3 -0.06 -0.13 -0.18 -0.04 2.97 2.55 2nlcC1 CYS 35 H -0.06 0.82 0.24 -0.55 8.50 8.96 2nlcC1 CYS 35 HA -0.02 0.22 0.76 -0.75 4.58 4.79 2nlcC1 CYS 35 HB2 -0.02 0.03 0.07 -0.04 2.97 3.00 2nlcC1 CYS 35 HB3 -0.01 -0.01 -0.13 -0.04 2.97 2.78 2nlcC1 LYS 36 H -0.01 0.49 0.18 -0.55 8.42 8.52 2nlcC1 LYS 36 HA -0.01 0.24 0.56 -0.75 4.32 4.36 2nlcC1 LYS 36 HB2 -0.03 -0.03 -0.21 -0.04 1.87 1.56 2nlcC1 LYS 36 HB3 -0.02 0.01 -0.03 -0.04 1.79 1.72 2nlcC1 LYS 36 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.39 2nlcC1 LYS 36 HG3 -0.02 0.11 -0.08 -0.04 1.46 1.44 2nlcC1 LYS 36 HD2 -0.03 0.03 -0.27 -0.04 1.69 1.37 2nlcC1 LYS 36 HD3 -0.02 -0.07 -0.06 -0.04 1.68 1.49 2nlcC1 LYS 36 HE2 -0.02 -0.07 0.00 -0.04 2.99 2.87 2nlcC1 LYS 36 HE3 -0.02 0.27 0.05 -0.04 2.99 3.25