============================================================================= 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 -1.612 7.299 20.033 -99.200 -91.000 TYR 3 0.840 -4.018 4.837 16.625 -99.200 -91.000 TYR 14 0.840 8.094 12.102 22.586 -99.200 -91.000 PHE 20 1.000 6.473 2.798 43.707 -99.200 -91.000 TYR 28 0.840 3.485 9.415 20.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlsA1 ASP 1 HA -0.07 -0.08 0.25 -0.75 4.63 3.98 2nlsA1 ASP 1 HB2 0.02 -0.15 0.16 -0.04 2.71 2.70 2nlsA1 ASP 1 HB3 0.01 0.10 0.09 -0.04 2.70 2.85 2nlsA1 HIS 2 H -0.03 0.01 0.19 -0.55 8.41 8.04 2nlsA1 HIS 2 HA -0.29 0.11 0.39 -0.75 4.63 4.09 2nlsA1 HIS 2 HB2 -0.22 -0.04 0.15 -0.04 3.26 3.12 2nlsA1 HIS 2 HB3 -0.28 -0.04 0.20 -0.04 3.20 3.04 2nlsA1 HIS 2 HD2 -1.38 -0.02 -0.04 -0.04 6.97 5.49 2nlsA1 HIS 2 HE1 0.00 0.06 -0.02 -0.04 7.75 7.75 2nlsA1 TYR 3 H -0.10 0.08 -0.06 -0.55 8.29 7.66 2nlsA1 TYR 3 HA -0.33 0.10 0.42 -0.75 4.56 4.00 2nlsA1 TYR 3 HB2 -0.02 -0.01 0.07 -0.04 3.06 3.06 2nlsA1 TYR 3 HB3 -0.05 0.07 0.02 -0.04 2.98 2.98 2nlsA1 TYR 3 HD2 -0.01 0.02 0.04 -0.04 7.15 7.16 2nlsA1 TYR 3 HE2 0.12 0.03 0.01 -0.04 6.85 6.96 2nlsA1 ASN 4 H 0.01 0.09 -0.30 -0.55 8.53 7.79 2nlsA1 ASN 4 HA -0.00 0.07 0.50 -0.75 4.76 4.57 2nlsA1 ASN 4 HB2 0.01 -0.08 0.06 -0.04 2.88 2.83 2nlsA1 ASN 4 HB3 -0.03 0.20 -0.01 -0.04 2.79 2.92 2nlsA1 ASN 4 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.95 2nlsA1 ASN 4 HD22 -0.02 0.07 -0.08 -0.04 7.74 7.67 2nlsA1 CYS 5 H -0.10 0.52 -0.21 -0.55 8.50 8.16 2nlsA1 CYS 5 HA -0.06 0.02 0.32 -0.75 4.58 4.10 2nlsA1 CYS 5 HB2 -0.12 0.15 -0.08 -0.04 2.97 2.88 2nlsA1 CYS 5 HB3 -0.15 0.02 0.00 -0.04 2.97 2.81 2nlsA1 VAL 6 H -0.20 0.55 -0.06 -0.55 8.24 7.98 2nlsA1 VAL 6 HA -0.06 0.09 0.40 -0.75 4.13 3.80 2nlsA1 VAL 6 HB -0.12 0.05 0.16 -0.04 2.12 2.16 2nlsA1 VAL 6 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 2nlsA1 VAL 6 HG23 -0.30 0.02 0.04 -0.04 0.95 0.67 2nlsA1 SER 7 H -0.04 0.46 -0.18 -0.55 8.46 8.15 2nlsA1 SER 7 HA -0.01 0.04 0.31 -0.75 4.49 4.08 2nlsA1 SER 7 HB2 -0.01 -0.04 0.10 -0.04 3.95 3.96 2nlsA1 SER 7 HB3 -0.00 -0.05 0.11 -0.04 3.93 3.95 2nlsA1 SER 8 H -0.03 0.36 -0.41 -0.55 8.46 7.83 2nlsA1 SER 8 HA -0.01 0.10 0.74 -0.75 4.49 4.57 2nlsA1 SER 8 HB2 -0.02 0.00 0.11 -0.04 3.95 4.00 2nlsA1 SER 8 HB3 -0.02 0.00 0.05 -0.04 3.93 3.92 2nlsA1 GLY 9 H -0.02 0.42 -0.24 -0.55 8.43 8.03 2nlsA1 GLY 9 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 2nlsA1 GLY 9 HA3 -0.01 0.04 0.52 -0.51 4.01 4.05 2nlsA1 GLY 10 H -0.03 0.29 -0.10 -0.55 8.43 8.04 2nlsA1 GLY 10 HA2 -0.02 0.25 0.78 -0.51 4.01 4.51 2nlsA1 GLY 10 HA3 -0.03 -0.12 0.12 -0.51 4.01 3.47 2nlsA1 GLN 11 H -0.02 0.57 0.28 -0.55 8.47 8.76 2nlsA1 GLN 11 HA -0.01 0.13 0.83 -0.75 4.36 4.56 2nlsA1 GLN 11 HB2 0.01 0.07 -0.06 -0.04 2.15 2.12 2nlsA1 GLN 11 HB3 0.00 -0.03 0.07 -0.04 2.02 2.01 2nlsA1 GLN 11 HG2 0.02 0.07 -0.33 -0.04 2.40 2.12 2nlsA1 GLN 11 HG3 0.03 -0.01 0.01 -0.04 2.39 2.37 2nlsA1 GLN 11 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.90 2nlsA1 GLN 11 HE22 0.04 0.00 -0.02 -0.04 7.69 7.66 2nlsA1 CYS 12 H -0.01 0.14 0.07 -0.55 8.50 8.16 2nlsA1 CYS 12 HA -0.15 0.30 0.65 -0.75 4.58 4.63 2nlsA1 CYS 12 HB2 0.01 -0.00 0.09 -0.04 2.97 3.03 2nlsA1 CYS 12 HB3 -0.40 -0.04 -0.15 -0.04 2.97 2.34 2nlsA1 LEU 13 H -0.12 0.71 0.29 -0.55 8.37 8.71 2nlsA1 LEU 13 HA 0.04 0.08 0.88 -0.75 4.35 4.60 2nlsA1 LEU 13 HB2 -0.02 0.05 -0.06 -0.04 1.64 1.58 2nlsA1 LEU 13 HB3 0.03 -0.04 -0.18 -0.04 1.64 1.40 2nlsA1 LEU 13 HG 0.00 -0.02 -0.61 -0.04 1.64 0.97 2nlsA1 LEU 13 HD13 0.01 0.01 -0.17 -0.04 0.93 0.74 2nlsA1 LEU 13 HD23 0.05 0.01 -0.06 -0.04 0.89 0.85 2nlsA1 TYR 14 H 0.21 0.12 0.14 -0.55 8.29 8.21 2nlsA1 TYR 14 HA 0.05 0.14 0.81 -0.75 4.56 4.80 2nlsA1 TYR 14 HB2 0.03 -0.05 0.14 -0.04 3.06 3.14 2nlsA1 TYR 14 HB3 0.03 0.05 0.07 -0.04 2.98 3.09 2nlsA1 TYR 14 HD2 0.06 0.07 -0.00 -0.04 7.15 7.23 2nlsA1 TYR 14 HE2 0.02 0.01 -0.09 -0.04 6.85 6.75 2nlsA1 SER 15 H 0.12 -0.06 -0.01 -0.55 8.46 7.96 2nlsA1 SER 15 HA 0.06 0.10 0.45 -0.75 4.49 4.35 2nlsA1 SER 15 HB2 0.04 -0.02 0.11 -0.04 3.95 4.04 2nlsA1 SER 15 HB3 0.06 -0.01 0.08 -0.04 3.93 4.02 2nlsA1 ALA 16 H 0.02 0.06 0.08 -0.55 8.40 8.02 2nlsA1 ALA 16 HA 0.01 0.11 0.27 -0.75 4.34 3.98 2nlsA1 ALA 16 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 2nlsA1 CYS 17 H -0.00 0.08 0.07 -0.55 8.50 8.10 2nlsA1 CYS 17 HA 0.00 0.08 0.43 -0.75 4.58 4.35 2nlsA1 CYS 17 HB2 -0.00 0.02 -0.05 -0.04 2.97 2.89 2nlsA1 CYS 17 HB3 0.00 0.02 -0.22 -0.04 2.97 2.73 2nlsA1 PRO 18 HA 0.01 0.04 0.40 -0.51 4.44 4.39 2nlsA1 PRO 18 HB2 0.07 -0.03 -0.03 -0.04 2.28 2.24 2nlsA1 PRO 18 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 2nlsA1 PRO 18 HG2 0.03 0.05 0.03 -0.04 2.03 2.10 2nlsA1 PRO 18 HG3 0.03 0.06 0.05 -0.04 2.03 2.13 2nlsA1 PRO 18 HD2 0.02 0.03 0.11 -0.04 3.68 3.80 2nlsA1 PRO 18 HD3 0.02 0.24 0.18 -0.04 3.65 4.05 2nlsA1 ILE 19 H -0.02 0.08 0.14 -0.55 8.25 7.91 2nlsA1 ILE 19 HA -0.07 0.17 0.13 -0.75 4.18 3.65 2nlsA1 ILE 19 HB -0.13 -0.01 0.14 -0.04 1.89 1.85 2nlsA1 ILE 19 HG12 -0.33 0.03 -0.09 -0.04 1.49 1.05 2nlsA1 ILE 19 HG13 -0.14 0.03 0.07 -0.04 1.21 1.13 2nlsA1 ILE 19 HG23 -0.38 -0.01 0.03 -0.04 0.93 0.53 2nlsA1 ILE 19 HD13 -0.18 -0.01 0.01 -0.04 0.88 0.65 2nlsA1 PHE 20 H 0.12 0.01 -0.13 -0.55 8.34 7.79 2nlsA1 PHE 20 HA -0.00 0.13 0.66 -0.75 4.62 4.66 2nlsA1 PHE 20 HB2 -0.00 -0.03 0.00 -0.04 3.15 3.08 2nlsA1 PHE 20 HB3 -0.00 0.03 0.10 -0.04 3.06 3.15 2nlsA1 PHE 20 HD2 -0.00 0.01 0.02 -0.04 7.28 7.26 2nlsA1 PHE 20 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.33 2nlsA1 PHE 20 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 2nlsA1 THR 21 H 0.07 0.53 -0.30 -0.55 8.28 8.04 2nlsA1 THR 21 HA 0.06 0.19 0.78 -0.75 4.39 4.66 2nlsA1 THR 21 HB 0.03 -0.28 0.08 -0.04 4.32 4.10 2nlsA1 THR 21 HG23 0.06 0.01 -0.14 -0.04 1.22 1.11 2nlsA1 LYS 22 H 0.02 -0.07 0.21 -0.55 8.42 8.03 2nlsA1 LYS 22 HA 0.00 0.22 0.89 -0.75 4.32 4.69 2nlsA1 LYS 22 HB2 0.01 -0.05 -0.03 -0.04 1.87 1.76 2nlsA1 LYS 22 HB3 0.00 0.08 0.02 -0.04 1.79 1.85 2nlsA1 LYS 22 HG2 0.01 0.11 -0.19 -0.04 1.46 1.36 2nlsA1 LYS 22 HG3 0.03 -0.00 -0.35 -0.04 1.46 1.10 2nlsA1 LYS 22 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 2nlsA1 LYS 22 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 2nlsA1 LYS 22 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 2nlsA1 LYS 22 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.91 2nlsA1 ILE 23 H -0.01 0.16 0.16 -0.55 8.25 8.01 2nlsA1 ILE 23 HA -0.02 0.17 0.65 -0.75 4.18 4.23 2nlsA1 ILE 23 HB -0.01 -0.00 0.17 -0.04 1.89 2.00 2nlsA1 ILE 23 HG12 -0.02 0.02 0.03 -0.04 1.49 1.48 2nlsA1 ILE 23 HG13 -0.01 -0.05 0.06 -0.04 1.21 1.17 2nlsA1 ILE 23 HG23 -0.02 0.03 -0.03 -0.04 0.93 0.86 2nlsA1 ILE 23 HD13 -0.01 0.01 0.03 -0.04 0.88 0.86 2nlsA1 GLN 24 H -0.03 0.77 0.44 -0.55 8.47 9.10 2nlsA1 GLN 24 HA -0.02 0.16 0.82 -0.75 4.36 4.56 2nlsA1 GLN 24 HB2 -0.03 -0.03 -0.15 -0.04 2.15 1.90 2nlsA1 GLN 24 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.99 2nlsA1 GLN 24 HG2 -0.02 0.08 -0.09 -0.04 2.40 2.32 2nlsA1 GLN 24 HG3 -0.02 0.00 -0.23 -0.04 2.39 2.10 2nlsA1 GLN 24 HE21 -0.00 0.00 -0.10 -0.04 6.97 6.83 2nlsA1 GLN 24 HE22 -0.00 0.13 -0.17 -0.04 7.69 7.60 2nlsA1 GLY 25 H -0.03 0.22 0.21 -0.55 8.43 8.28 2nlsA1 GLY 25 HA2 -0.03 0.04 0.36 -0.51 4.01 3.87 2nlsA1 GLY 25 HA3 -0.04 0.17 0.45 -0.51 4.01 4.09 2nlsA1 THR 26 H -0.06 0.26 0.19 -0.55 8.28 8.12 2nlsA1 THR 26 HA -0.11 0.10 0.95 -0.75 4.39 4.58 2nlsA1 THR 26 HB -0.08 0.15 0.12 -0.04 4.32 4.48 2nlsA1 THR 26 HG23 -0.04 0.00 -0.16 -0.04 1.22 0.98 2nlsA1 CYS 27 H -0.22 0.72 0.05 -0.55 8.50 8.51 2nlsA1 CYS 27 HA -0.25 0.06 0.67 -0.75 4.58 4.30 2nlsA1 CYS 27 HB2 -0.98 0.02 -0.25 -0.04 2.97 1.72 2nlsA1 CYS 27 HB3 -1.31 -0.07 -0.06 -0.04 2.97 1.50 2nlsA1 TYR 28 H -0.09 0.05 0.15 -0.55 8.29 7.85 2nlsA1 TYR 28 HA -0.02 0.06 0.34 -0.75 4.56 4.19 2nlsA1 TYR 28 HB2 -0.05 0.11 0.02 -0.04 3.06 3.10 2nlsA1 TYR 28 HB3 0.04 0.09 0.10 -0.04 2.98 3.16 2nlsA1 TYR 28 HD2 -0.28 0.02 -0.07 -0.04 7.15 6.77 2nlsA1 TYR 28 HE2 -0.27 0.04 -0.08 -0.04 6.85 6.49 2nlsA1 ARG 29 H 0.05 0.01 -0.01 -0.55 8.46 7.97 2nlsA1 ARG 29 HA 0.04 0.03 0.26 -0.75 4.34 3.92 2nlsA1 ARG 29 HB2 0.07 -0.08 -0.27 -0.04 1.90 1.58 2nlsA1 ARG 29 HB3 0.06 0.13 0.22 -0.04 1.80 2.17 2nlsA1 ARG 29 HG2 0.03 0.04 0.08 -0.04 1.67 1.78 2nlsA1 ARG 29 HG3 0.04 -0.04 0.04 -0.04 1.67 1.67 2nlsA1 ARG 29 HD2 0.04 -0.02 -0.00 -0.04 3.22 3.20 2nlsA1 ARG 29 HD3 0.03 0.04 0.04 -0.04 3.22 3.29 2nlsA1 GLY 30 H -0.00 -0.06 -0.46 -0.55 8.43 7.36 2nlsA1 GLY 30 HA2 -0.02 -0.03 0.22 -0.51 4.01 3.67 2nlsA1 GLY 30 HA3 0.01 0.14 0.36 -0.51 4.01 4.00 2nlsA1 GLU 31 H 0.04 0.19 -0.40 -0.55 8.60 7.89 2nlsA1 GLU 31 HA 0.06 0.13 0.53 -0.75 4.29 4.26 2nlsA1 GLU 31 HB2 0.23 0.03 0.06 -0.04 2.09 2.37 2nlsA1 GLU 31 HB3 0.26 -0.05 0.05 -0.04 1.99 2.21 2nlsA1 GLU 31 HG2 0.08 0.09 -0.17 -0.04 2.34 2.31 2nlsA1 GLU 31 HG3 0.13 -0.02 0.04 -0.04 2.34 2.44 2nlsA1 ALA 32 H -0.13 0.34 0.08 -0.55 8.40 8.15 2nlsA1 ALA 32 HA -0.24 0.31 0.87 -0.75 4.34 4.52 2nlsA1 ALA 32 HB3 -0.74 -0.05 -0.25 -0.04 1.41 0.33 2nlsA1 LYS 33 H -0.13 0.79 0.29 -0.55 8.42 8.81 2nlsA1 LYS 33 HA -0.09 0.15 0.90 -0.75 4.32 4.52 2nlsA1 LYS 33 HB2 -0.05 0.13 0.09 -0.04 1.87 2.00 2nlsA1 LYS 33 HB3 -0.05 -0.02 -0.08 -0.04 1.79 1.60 2nlsA1 LYS 33 HG2 -0.04 0.01 0.01 -0.04 1.46 1.40 2nlsA1 LYS 33 HG3 -0.04 0.01 -0.15 -0.04 1.46 1.23 2nlsA1 LYS 33 HD2 -0.02 -0.09 -0.01 -0.04 1.69 1.53 2nlsA1 LYS 33 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 2nlsA1 LYS 33 HE2 -0.01 0.08 -0.05 -0.04 2.99 2.97 2nlsA1 LYS 33 HE3 -0.01 0.14 -0.06 -0.04 2.99 3.02 2nlsA1 CYS 34 H -0.09 0.67 0.10 -0.55 8.50 8.63 2nlsA1 CYS 34 HA -0.10 0.19 0.59 -0.75 4.58 4.51 2nlsA1 CYS 34 HB2 -0.11 0.02 -0.39 -0.04 2.97 2.44 2nlsA1 CYS 34 HB3 -0.07 -0.09 -0.19 -0.04 2.97 2.58 2nlsA1 CYS 35 H -0.04 0.71 0.22 -0.55 8.50 8.84 2nlsA1 CYS 35 HA -0.02 0.24 0.77 -0.75 4.58 4.81 2nlsA1 CYS 35 HB2 -0.01 0.04 0.05 -0.04 2.97 3.01 2nlsA1 CYS 35 HB3 -0.00 -0.04 -0.07 -0.04 2.97 2.82 2nlsA1 LYS 36 H -0.00 0.41 0.20 -0.55 8.42 8.47 2nlsA1 LYS 36 HA 0.00 0.18 0.45 -0.75 4.32 4.20 2nlsA1 LYS 36 HB2 -0.01 -0.00 -0.35 -0.04 1.87 1.46 2nlsA1 LYS 36 HB3 -0.01 0.01 -0.05 -0.04 1.79 1.70 2nlsA1 LYS 36 HG2 -0.00 -0.07 0.03 -0.04 1.46 1.38 2nlsA1 LYS 36 HG3 -0.00 0.17 0.01 -0.04 1.46 1.60 2nlsA1 LYS 36 HD2 -0.01 0.03 -0.32 -0.04 1.69 1.35 2nlsA1 LYS 36 HD3 -0.01 -0.07 -0.06 -0.04 1.68 1.49 2nlsA1 LYS 36 HE2 -0.00 -0.10 0.02 -0.04 2.99 2.86 2nlsA1 LYS 36 HE3 -0.01 0.04 0.05 -0.04 2.99 3.04