============================================================================= 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 0.426 -3.987 7.954 -99.200 -91.000 TYR 3 0.840 6.730 -8.647 7.700 -99.200 -91.000 TYR 14 0.840 -9.297 -0.587 2.735 -99.200 -91.000 PHE 20 1.000 6.828 13.757 -5.643 -99.200 -91.000 TYR 28 0.840 -4.787 -3.176 5.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlgA1 ASP 1 HA -0.02 -0.07 0.17 -0.75 4.63 3.96 2nlgA1 ASP 1 HB2 0.06 -0.14 0.14 -0.04 2.71 2.73 2nlgA1 ASP 1 HB3 0.03 0.09 0.07 -0.04 2.70 2.84 2nlgA1 HIS 2 H 0.07 -0.02 0.18 -0.55 8.41 8.09 2nlgA1 HIS 2 HA -0.17 0.12 0.45 -0.75 4.63 4.28 2nlgA1 HIS 2 HB2 -0.18 -0.06 0.17 -0.04 3.26 3.15 2nlgA1 HIS 2 HB3 0.06 -0.03 0.17 -0.04 3.20 3.36 2nlgA1 HIS 2 HD2 0.05 0.00 0.03 -0.04 6.97 7.00 2nlgA1 HIS 2 HE1 0.06 0.05 -0.05 -0.04 7.75 7.76 2nlgA1 TYR 3 H 0.24 0.05 -0.14 -0.55 8.29 7.89 2nlgA1 TYR 3 HA -0.05 0.08 0.36 -0.75 4.56 4.20 2nlgA1 TYR 3 HB2 0.06 -0.02 0.10 -0.04 3.06 3.16 2nlgA1 TYR 3 HB3 0.01 -0.03 0.07 -0.04 2.98 2.99 2nlgA1 TYR 3 HD2 0.02 -0.01 -0.11 -0.04 7.15 7.01 2nlgA1 TYR 3 HE2 0.01 0.02 -0.04 -0.04 6.85 6.80 2nlgA1 ASN 4 H 0.13 0.10 -0.18 -0.55 8.53 8.03 2nlgA1 ASN 4 HA -0.03 0.06 0.36 -0.75 4.76 4.38 2nlgA1 ASN 4 HB2 0.03 0.13 0.10 -0.04 2.88 3.09 2nlgA1 ASN 4 HB3 0.00 0.05 -0.01 -0.04 2.79 2.78 2nlgA1 ASN 4 HD21 0.05 -0.02 0.00 -0.04 7.03 7.02 2nlgA1 ASN 4 HD22 0.03 0.05 0.01 -0.04 7.74 7.79 2nlgA1 CYS 5 H -0.11 0.48 -0.31 -0.55 8.50 8.01 2nlgA1 CYS 5 HA -0.10 0.07 0.26 -0.75 4.58 4.06 2nlgA1 CYS 5 HB2 -0.12 0.16 -0.07 -0.04 2.97 2.90 2nlgA1 CYS 5 HB3 -0.20 -0.07 0.06 -0.04 2.97 2.72 2nlgA1 VAL 6 H -0.35 0.65 0.06 -0.55 8.24 8.04 2nlgA1 VAL 6 HA -0.16 0.30 0.29 -0.75 4.13 3.81 2nlgA1 VAL 6 HB -0.53 0.00 0.10 -0.04 2.12 1.66 2nlgA1 VAL 6 HG13 -0.08 0.01 -0.01 -0.04 0.97 0.84 2nlgA1 VAL 6 HG23 -0.23 0.00 0.02 -0.04 0.95 0.70 2nlgA1 SER 7 H -0.32 0.47 -0.11 -0.55 8.46 7.96 2nlgA1 SER 7 HA -0.20 0.01 0.40 -0.75 4.49 3.94 2nlgA1 SER 7 HB2 -0.30 -0.07 0.09 -0.04 3.95 3.63 2nlgA1 SER 7 HB3 -0.60 -0.06 0.14 -0.04 3.93 3.37 2nlgA1 SER 8 H -0.14 0.34 -0.50 -0.55 8.46 7.62 2nlgA1 SER 8 HA -0.07 0.08 0.71 -0.75 4.49 4.47 2nlgA1 SER 8 HB2 -0.05 -0.08 0.15 -0.04 3.95 3.93 2nlgA1 SER 8 HB3 -0.06 -0.01 0.10 -0.04 3.93 3.91 2nlgA1 GLY 9 H -0.09 0.45 -0.22 -0.55 8.43 8.02 2nlgA1 GLY 9 HA2 -0.05 -0.00 0.32 -0.51 4.01 3.77 2nlgA1 GLY 9 HA3 -0.04 0.09 0.72 -0.51 4.01 4.27 2nlgA1 GLY 10 H -0.07 0.34 -0.02 -0.55 8.43 8.14 2nlgA1 GLY 10 HA2 -0.04 0.17 0.64 -0.51 4.01 4.27 2nlgA1 GLY 10 HA3 -0.06 -0.06 0.16 -0.51 4.01 3.54 2nlgA1 GLN 11 H -0.04 0.62 0.25 -0.55 8.47 8.76 2nlgA1 GLN 11 HA -0.03 0.15 0.79 -0.75 4.36 4.51 2nlgA1 GLN 11 HB2 -0.01 -0.03 0.03 -0.04 2.15 2.10 2nlgA1 GLN 11 HB3 0.01 -0.01 -0.10 -0.04 2.02 1.88 2nlgA1 GLN 11 HG2 0.00 0.03 -0.06 -0.04 2.40 2.33 2nlgA1 GLN 11 HG3 -0.00 0.10 -0.18 -0.04 2.39 2.26 2nlgA1 GLN 11 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 2nlgA1 GLN 11 HE22 0.01 0.05 -0.04 -0.04 7.69 7.67 2nlgA1 CYS 12 H -0.01 0.17 0.06 -0.55 8.50 8.17 2nlgA1 CYS 12 HA -0.17 0.35 0.72 -0.75 4.58 4.73 2nlgA1 CYS 12 HB2 -0.03 -0.00 0.14 -0.04 2.97 3.04 2nlgA1 CYS 12 HB3 -0.63 -0.05 -0.09 -0.04 2.97 2.15 2nlgA1 LEU 13 H -0.11 0.76 0.27 -0.55 8.37 8.74 2nlgA1 LEU 13 HA 0.04 0.10 0.86 -0.75 4.35 4.60 2nlgA1 LEU 13 HB2 -0.01 0.06 -0.05 -0.04 1.64 1.60 2nlgA1 LEU 13 HB3 0.04 -0.02 -0.07 -0.04 1.64 1.55 2nlgA1 LEU 13 HG 0.00 -0.10 -0.66 -0.04 1.64 0.84 2nlgA1 LEU 13 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 2nlgA1 LEU 13 HD23 0.06 0.04 -0.08 -0.04 0.89 0.87 2nlgA1 TYR 14 H 0.25 0.14 0.14 -0.55 8.29 8.27 2nlgA1 TYR 14 HA 0.05 0.09 0.60 -0.75 4.56 4.54 2nlgA1 TYR 14 HB2 0.04 -0.04 0.11 -0.04 3.06 3.14 2nlgA1 TYR 14 HB3 0.04 0.05 0.06 -0.04 2.98 3.09 2nlgA1 TYR 14 HD2 0.07 0.10 -0.01 -0.04 7.15 7.27 2nlgA1 TYR 14 HE2 0.07 0.01 -0.09 -0.04 6.85 6.80 2nlgA1 SER 15 H 0.11 0.02 -0.16 -0.55 8.46 7.88 2nlgA1 SER 15 HA 0.06 0.21 0.74 -0.75 4.49 4.75 2nlgA1 SER 15 HB2 0.04 0.00 0.13 -0.04 3.95 4.09 2nlgA1 SER 15 HB3 0.08 0.00 -0.08 -0.04 3.93 3.89 2nlgA1 ALA 16 H 0.03 0.06 0.09 -0.55 8.40 8.03 2nlgA1 ALA 16 HA 0.01 0.03 0.07 -0.75 4.34 3.69 2nlgA1 ALA 16 HB3 0.00 0.01 0.06 -0.04 1.41 1.45 2nlgA1 CYS 17 H -0.00 0.03 0.09 -0.55 8.50 8.08 2nlgA1 CYS 17 HA 0.00 0.13 0.39 -0.75 4.58 4.34 2nlgA1 CYS 17 HB2 -0.01 0.01 -0.01 -0.04 2.97 2.93 2nlgA1 CYS 17 HB3 -0.00 0.09 -0.17 -0.04 2.97 2.85 2nlgA1 PRO 18 HA -0.01 0.09 0.55 -0.51 4.44 4.56 2nlgA1 PRO 18 HB2 0.02 0.04 0.07 -0.04 2.28 2.37 2nlgA1 PRO 18 HB3 0.01 0.00 0.07 -0.04 2.02 2.07 2nlgA1 PRO 18 HG2 0.03 0.10 -0.12 -0.04 2.03 2.00 2nlgA1 PRO 18 HG3 0.02 0.04 -0.01 -0.04 2.03 2.05 2nlgA1 PRO 18 HD2 0.01 0.02 0.09 -0.04 3.68 3.75 2nlgA1 PRO 18 HD3 0.01 0.14 0.11 -0.04 3.65 3.87 2nlgA1 ILE 19 H -0.03 0.06 0.12 -0.55 8.25 7.86 2nlgA1 ILE 19 HA -0.18 0.04 0.31 -0.75 4.18 3.59 2nlgA1 ILE 19 HB -0.16 -0.01 0.13 -0.04 1.89 1.81 2nlgA1 ILE 19 HG12 -1.47 0.04 -0.05 -0.04 1.49 -0.02 2nlgA1 ILE 19 HG13 -0.48 -0.02 0.08 -0.04 1.21 0.75 2nlgA1 ILE 19 HG23 0.04 0.01 -0.01 -0.04 0.93 0.93 2nlgA1 ILE 19 HD13 -0.40 0.00 0.00 -0.04 0.88 0.44 2nlgA1 PHE 20 H -0.29 0.10 0.17 -0.55 8.34 7.78 2nlgA1 PHE 20 HA -0.01 -0.03 0.31 -0.75 4.62 4.15 2nlgA1 PHE 20 HB2 -0.01 0.25 0.11 -0.04 3.15 3.47 2nlgA1 PHE 20 HB3 -0.01 0.00 0.20 -0.04 3.06 3.21 2nlgA1 PHE 20 HD2 -0.00 0.06 -0.09 -0.04 7.28 7.21 2nlgA1 PHE 20 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.31 2nlgA1 PHE 20 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 2nlgA1 THR 21 H 0.02 0.35 -0.22 -0.55 8.28 7.89 2nlgA1 THR 21 HA 0.05 0.18 0.66 -0.75 4.39 4.52 2nlgA1 THR 21 HB 0.01 -0.22 -0.18 -0.04 4.32 3.90 2nlgA1 THR 21 HG23 0.05 0.09 -0.32 -0.04 1.22 1.00 2nlgA1 GLU 22 H 0.01 0.08 0.17 -0.55 8.60 8.31 2nlgA1 GLU 22 HA -0.01 0.15 0.57 -0.75 4.29 4.25 2nlgA1 GLU 22 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.15 2nlgA1 GLU 22 HB3 0.00 0.07 -0.12 -0.04 1.99 1.91 2nlgA1 GLU 22 HG2 0.01 -0.12 -0.06 -0.04 2.34 2.13 2nlgA1 GLU 22 HG3 -0.00 0.15 -0.24 -0.04 2.34 2.21 2nlgA1 ILE 23 H -0.01 0.11 0.14 -0.55 8.25 7.94 2nlgA1 ILE 23 HA -0.02 0.20 0.40 -0.75 4.18 4.01 2nlgA1 ILE 23 HB -0.01 -0.03 0.18 -0.04 1.89 1.99 2nlgA1 ILE 23 HG12 -0.01 0.06 -0.04 -0.04 1.49 1.46 2nlgA1 ILE 23 HG13 -0.01 -0.10 0.08 -0.04 1.21 1.14 2nlgA1 ILE 23 HG23 -0.02 -0.01 -0.03 -0.04 0.93 0.82 2nlgA1 ILE 23 HD13 -0.00 0.01 0.01 -0.04 0.88 0.85 2nlgA1 GLN 24 H -0.03 0.85 0.32 -0.55 8.47 9.06 2nlgA1 GLN 24 HA -0.02 0.06 0.67 -0.75 4.36 4.33 2nlgA1 GLN 24 HB2 -0.02 -0.01 0.15 -0.04 2.15 2.23 2nlgA1 GLN 24 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.06 2nlgA1 GLN 24 HG2 -0.01 0.06 0.01 -0.04 2.40 2.42 2nlgA1 GLN 24 HG3 -0.01 0.02 -0.53 -0.04 2.39 1.83 2nlgA1 GLN 24 HE21 -0.00 0.08 -0.01 -0.04 6.97 6.99 2nlgA1 GLN 24 HE22 0.00 -0.08 -0.06 -0.04 7.69 7.50 2nlgA1 GLY 25 H -0.02 0.11 0.03 -0.55 8.43 8.00 2nlgA1 GLY 25 HA2 -0.02 0.01 0.32 -0.51 4.01 3.80 2nlgA1 GLY 25 HA3 -0.03 0.22 0.77 -0.51 4.01 4.46 2nlgA1 THR 26 H -0.04 0.25 0.18 -0.55 8.28 8.12 2nlgA1 THR 26 HA -0.08 0.15 0.88 -0.75 4.39 4.58 2nlgA1 THR 26 HB -0.05 0.18 0.07 -0.04 4.32 4.48 2nlgA1 THR 26 HG23 -0.02 -0.00 -0.19 -0.04 1.22 0.97 2nlgA1 CYS 27 H -0.18 0.66 -0.10 -0.55 8.50 8.34 2nlgA1 CYS 27 HA -0.17 0.02 0.37 -0.75 4.58 4.04 2nlgA1 CYS 27 HB2 -0.86 0.03 -0.21 -0.04 2.97 1.90 2nlgA1 CYS 27 HB3 -0.93 -0.12 0.04 -0.04 2.97 1.93 2nlgA1 TYR 28 H -0.05 0.06 0.13 -0.55 8.29 7.88 2nlgA1 TYR 28 HA 0.02 0.06 0.36 -0.75 4.56 4.24 2nlgA1 TYR 28 HB2 -0.06 0.09 -0.06 -0.04 3.06 2.99 2nlgA1 TYR 28 HB3 0.07 0.09 0.08 -0.04 2.98 3.17 2nlgA1 TYR 28 HD2 -0.23 0.01 -0.06 -0.04 7.15 6.83 2nlgA1 TYR 28 HE2 -0.14 0.08 -0.04 -0.04 6.85 6.71 2nlgA1 ARG 29 H 0.10 0.04 0.05 -0.55 8.46 8.10 2nlgA1 ARG 29 HA 0.05 0.04 0.29 -0.75 4.34 3.97 2nlgA1 ARG 29 HB2 0.09 0.21 -0.01 -0.04 1.90 2.14 2nlgA1 ARG 29 HB3 0.05 0.05 0.18 -0.04 1.80 2.05 2nlgA1 ARG 29 HG2 0.09 -0.11 -0.18 -0.04 1.67 1.43 2nlgA1 ARG 29 HG3 0.05 0.06 -0.04 -0.04 1.67 1.71 2nlgA1 ARG 29 HD2 0.04 0.06 0.04 -0.04 3.22 3.32 2nlgA1 ARG 29 HD3 0.06 -0.09 0.07 -0.04 3.22 3.22 2nlgA1 GLY 30 H 0.03 -0.08 -0.62 -0.55 8.43 7.21 2nlgA1 GLY 30 HA2 -0.00 -0.04 0.17 -0.51 4.01 3.62 2nlgA1 GLY 30 HA3 0.02 0.08 0.25 -0.51 4.01 3.86 2nlgA1 LYS 31 H 0.08 0.33 -0.40 -0.55 8.42 7.88 2nlgA1 LYS 31 HA 0.09 0.13 0.59 -0.75 4.32 4.38 2nlgA1 LYS 31 HB2 0.27 0.07 0.10 -0.04 1.87 2.27 2nlgA1 LYS 31 HB3 0.29 -0.07 0.06 -0.04 1.79 2.03 2nlgA1 LYS 31 HG2 0.09 0.00 -0.09 -0.04 1.46 1.42 2nlgA1 LYS 31 HG3 0.11 0.12 -0.00 -0.04 1.46 1.65 2nlgA1 LYS 31 HD2 0.13 -0.04 0.02 -0.04 1.69 1.76 2nlgA1 LYS 31 HD3 0.11 -0.03 0.02 -0.04 1.68 1.74 2nlgA1 LYS 31 HE2 0.05 -0.00 0.01 -0.04 2.99 3.01 2nlgA1 LYS 31 HE3 0.06 0.02 0.02 -0.04 2.99 3.05 2nlgA1 ALA 32 H -0.08 0.46 0.08 -0.55 8.40 8.32 2nlgA1 ALA 32 HA -0.20 0.26 0.84 -0.75 4.34 4.48 2nlgA1 ALA 32 HB3 -0.67 -0.05 -0.23 -0.04 1.41 0.42 2nlgA1 LYS 33 H -0.12 0.75 0.23 -0.55 8.42 8.72 2nlgA1 LYS 33 HA -0.07 0.19 0.87 -0.75 4.32 4.55 2nlgA1 LYS 33 HB2 -0.04 0.13 0.01 -0.04 1.87 1.93 2nlgA1 LYS 33 HB3 -0.04 -0.03 -0.08 -0.04 1.79 1.59 2nlgA1 LYS 33 HG2 -0.01 0.09 -0.09 -0.04 1.46 1.41 2nlgA1 LYS 33 HG3 -0.01 -0.07 -0.08 -0.04 1.46 1.27 2nlgA1 LYS 33 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.62 2nlgA1 LYS 33 HD3 -0.03 0.06 -0.29 -0.04 1.68 1.38 2nlgA1 LYS 33 HE2 0.01 0.05 -0.10 -0.04 2.99 2.91 2nlgA1 LYS 33 HE3 -0.00 -0.06 -0.05 -0.04 2.99 2.84 2nlgA1 CYS 34 H -0.07 0.63 -0.12 -0.55 8.50 8.38 2nlgA1 CYS 34 HA -0.10 0.23 0.76 -0.75 4.58 4.71 2nlgA1 CYS 34 HB2 -0.10 -0.02 -0.34 -0.04 2.97 2.47 2nlgA1 CYS 34 HB3 -0.06 0.14 -0.29 -0.04 2.97 2.71 2nlgA1 CYS 35 H -0.05 0.81 0.15 -0.55 8.50 8.86 2nlgA1 CYS 35 HA -0.02 0.19 0.75 -0.75 4.58 4.74 2nlgA1 CYS 35 HB2 -0.01 0.01 0.09 -0.04 2.97 3.02 2nlgA1 CYS 35 HB3 -0.01 -0.01 -0.13 -0.04 2.97 2.78 2nlgA1 LYS 36 H -0.01 0.46 0.14 -0.55 8.42 8.46 2nlgA1 LYS 36 HA -0.01 0.23 0.57 -0.75 4.32 4.35 2nlgA1 LYS 36 HB2 -0.03 -0.03 -0.44 -0.04 1.87 1.32 2nlgA1 LYS 36 HB3 -0.02 0.03 -0.04 -0.04 1.79 1.72 2nlgA1 LYS 36 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.38 2nlgA1 LYS 36 HG3 -0.03 0.08 -0.18 -0.04 1.46 1.29 2nlgA1 LYS 36 HD2 -0.04 0.00 -0.07 -0.04 1.69 1.54 2nlgA1 LYS 36 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.54 2nlgA1 LYS 36 HE2 -0.04 0.09 -0.03 -0.04 2.99 2.97 2nlgA1 LYS 36 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.87