============================================================================= 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 -5.542 -0.514 9.139 -99.200 -91.000 TYR 3 0.840 -2.982 -6.940 5.408 -99.200 -91.000 TYR 14 0.840 -4.546 8.833 14.720 -99.200 -91.000 PHE 20 1.000 -3.760 -6.652 30.844 -99.200 -91.000 TYR 28 0.840 -4.544 4.507 10.999 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nldA1 ASP 1 HA 0.01 -0.00 0.24 -0.75 4.63 4.13 2nldA1 ASP 1 HB2 0.08 -0.15 0.17 -0.04 2.71 2.77 2nldA1 ASP 1 HB3 0.04 0.10 0.09 -0.04 2.70 2.88 2nldA1 HIS 2 H 0.15 0.03 0.18 -0.55 8.41 8.23 2nldA1 HIS 2 HA -0.12 0.11 0.36 -0.75 4.63 4.23 2nldA1 HIS 2 HB2 0.05 -0.07 0.17 -0.04 3.26 3.36 2nldA1 HIS 2 HB3 0.13 -0.03 0.18 -0.04 3.20 3.44 2nldA1 HIS 2 HD2 -0.01 -0.02 0.04 -0.04 6.97 6.95 2nldA1 HIS 2 HE1 0.08 0.04 -0.03 -0.04 7.75 7.80 2nldA1 TYR 3 H 0.22 0.05 -0.12 -0.55 8.29 7.88 2nldA1 TYR 3 HA -0.16 0.10 0.37 -0.75 4.56 4.12 2nldA1 TYR 3 HB2 0.04 -0.01 0.10 -0.04 3.06 3.14 2nldA1 TYR 3 HB3 0.00 -0.02 0.07 -0.04 2.98 2.99 2nldA1 TYR 3 HD2 -0.00 0.00 -0.20 -0.04 7.15 6.91 2nldA1 TYR 3 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.80 2nldA1 ASN 4 H 0.15 0.10 -0.17 -0.55 8.53 8.06 2nldA1 ASN 4 HA 0.09 0.07 0.39 -0.75 4.76 4.56 2nldA1 ASN 4 HB2 0.10 0.00 0.07 -0.04 2.88 3.01 2nldA1 ASN 4 HB3 0.04 0.00 0.03 -0.04 2.79 2.82 2nldA1 ASN 4 HD21 0.03 0.02 -0.01 -0.04 7.03 7.03 2nldA1 ASN 4 HD22 0.08 -0.05 0.02 -0.04 7.74 7.76 2nldA1 CYS 5 H -0.05 0.56 -0.29 -0.55 8.50 8.18 2nldA1 CYS 5 HA -0.06 0.07 0.37 -0.75 4.58 4.21 2nldA1 CYS 5 HB2 -0.08 0.14 -0.08 -0.04 2.97 2.92 2nldA1 CYS 5 HB3 -0.13 -0.01 0.04 -0.04 2.97 2.83 2nldA1 VAL 6 H -0.25 0.60 -0.03 -0.55 8.24 8.01 2nldA1 VAL 6 HA -0.13 0.32 0.40 -0.75 4.13 3.96 2nldA1 VAL 6 HB -0.37 0.00 0.14 -0.04 2.12 1.85 2nldA1 VAL 6 HG13 -0.14 -0.00 -0.01 -0.04 0.97 0.78 2nldA1 VAL 6 HG23 -0.25 0.03 0.08 -0.04 0.95 0.77 2nldA1 SER 7 H -0.27 0.60 -0.09 -0.55 8.46 8.15 2nldA1 SER 7 HA -0.18 0.02 0.44 -0.75 4.49 4.02 2nldA1 SER 7 HB2 -0.13 -0.06 0.10 -0.04 3.95 3.81 2nldA1 SER 7 HB3 -0.51 0.00 0.12 -0.04 3.93 3.50 2nldA1 SER 8 H -0.09 0.31 -0.61 -0.55 8.46 7.53 2nldA1 SER 8 HA -0.03 0.08 0.74 -0.75 4.49 4.51 2nldA1 SER 8 HB2 -0.04 0.11 0.11 -0.04 3.95 4.09 2nldA1 SER 8 HB3 -0.02 -0.09 0.14 -0.04 3.93 3.92 2nldA1 GLY 9 H -0.07 0.44 -0.25 -0.55 8.43 8.00 2nldA1 GLY 9 HA2 -0.04 -0.01 0.32 -0.51 4.01 3.76 2nldA1 GLY 9 HA3 -0.03 0.08 0.67 -0.51 4.01 4.22 2nldA1 GLY 10 H -0.06 0.50 0.06 -0.55 8.43 8.38 2nldA1 GLY 10 HA2 -0.03 0.30 0.92 -0.51 4.01 4.70 2nldA1 GLY 10 HA3 -0.05 -0.09 0.07 -0.51 4.01 3.43 2nldA1 ALA 11 H -0.04 0.57 0.21 -0.55 8.40 8.60 2nldA1 ALA 11 HA -0.03 0.12 0.87 -0.75 4.34 4.55 2nldA1 ALA 11 HB3 -0.00 0.02 -0.05 -0.04 1.41 1.33 2nldA1 CYS 12 H -0.03 0.15 0.08 -0.55 8.50 8.15 2nldA1 CYS 12 HA -0.21 0.31 0.65 -0.75 4.58 4.58 2nldA1 CYS 12 HB2 -0.22 -0.00 0.14 -0.04 2.97 2.84 2nldA1 CYS 12 HB3 -0.91 -0.05 -0.12 -0.04 2.97 1.86 2nldA1 LEU 13 H -0.15 0.76 0.33 -0.55 8.37 8.77 2nldA1 LEU 13 HA 0.02 0.13 0.88 -0.75 4.35 4.63 2nldA1 LEU 13 HB2 -0.02 0.06 -0.04 -0.04 1.64 1.60 2nldA1 LEU 13 HB3 0.03 -0.07 -0.06 -0.04 1.64 1.50 2nldA1 LEU 13 HG -0.02 0.01 -0.57 -0.04 1.64 1.02 2nldA1 LEU 13 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 2nldA1 LEU 13 HD23 0.04 0.05 -0.16 -0.04 0.89 0.79 2nldA1 TYR 14 H 0.23 0.12 0.15 -0.55 8.29 8.25 2nldA1 TYR 14 HA 0.04 0.18 0.81 -0.75 4.56 4.84 2nldA1 TYR 14 HB2 0.04 -0.04 0.09 -0.04 3.06 3.11 2nldA1 TYR 14 HB3 0.04 0.05 0.09 -0.04 2.98 3.11 2nldA1 TYR 14 HD2 0.08 0.07 0.03 -0.04 7.15 7.29 2nldA1 TYR 14 HE2 0.11 0.01 -0.09 -0.04 6.85 6.83 2nldA1 SER 15 H 0.10 -0.01 -0.10 -0.55 8.46 7.91 2nldA1 SER 15 HA 0.06 0.24 0.83 -0.75 4.49 4.86 2nldA1 SER 15 HB2 0.06 0.00 -0.01 -0.04 3.95 3.96 2nldA1 SER 15 HB3 0.05 0.05 0.08 -0.04 3.93 4.07 2nldA1 ALA 16 H 0.02 0.07 0.08 -0.55 8.40 8.02 2nldA1 ALA 16 HA 0.00 0.05 0.33 -0.75 4.34 3.97 2nldA1 ALA 16 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 2nldA1 CYS 17 H -0.01 0.04 0.09 -0.55 8.50 8.08 2nldA1 CYS 17 HA -0.01 0.10 0.36 -0.75 4.58 4.28 2nldA1 CYS 17 HB2 -0.01 0.00 -0.02 -0.04 2.97 2.89 2nldA1 CYS 17 HB3 -0.01 0.07 -0.25 -0.04 2.97 2.74 2nldA1 PRO 18 HA -0.03 0.06 0.42 -0.51 4.44 4.38 2nldA1 PRO 18 HB2 -0.00 0.05 0.03 -0.04 2.28 2.32 2nldA1 PRO 18 HB3 -0.00 -0.00 0.07 -0.04 2.02 2.04 2nldA1 PRO 18 HG2 0.01 0.10 -0.09 -0.04 2.03 2.02 2nldA1 PRO 18 HG3 0.01 0.02 -0.00 -0.04 2.03 2.02 2nldA1 PRO 18 HD2 -0.00 0.02 0.10 -0.04 3.68 3.76 2nldA1 PRO 18 HD3 0.00 0.17 0.14 -0.04 3.65 3.92 2nldA1 ILE 19 H -0.09 0.05 0.12 -0.55 8.25 7.77 2nldA1 ILE 19 HA -0.24 0.03 0.28 -0.75 4.18 3.50 2nldA1 ILE 19 HB -0.26 -0.01 0.14 -0.04 1.89 1.72 2nldA1 ILE 19 HG12 -2.04 0.05 -0.04 -0.04 1.49 -0.59 2nldA1 ILE 19 HG13 -0.59 -0.02 0.09 -0.04 1.21 0.65 2nldA1 ILE 19 HG23 -0.17 0.00 0.02 -0.04 0.93 0.74 2nldA1 ILE 19 HD13 -0.44 -0.00 0.01 -0.04 0.88 0.40 2nldA1 PHE 20 H -0.26 0.09 0.18 -0.55 8.34 7.80 2nldA1 PHE 20 HA -0.01 -0.04 0.32 -0.75 4.62 4.15 2nldA1 PHE 20 HB2 -0.00 0.25 0.05 -0.04 3.15 3.41 2nldA1 PHE 20 HB3 -0.01 0.00 0.17 -0.04 3.06 3.18 2nldA1 PHE 20 HD2 -0.00 0.05 -0.06 -0.04 7.28 7.23 2nldA1 PHE 20 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.31 2nldA1 PHE 20 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 2nldA1 THR 21 H 0.01 0.43 -0.20 -0.55 8.28 7.97 2nldA1 THR 21 HA 0.04 0.18 0.49 -0.75 4.39 4.35 2nldA1 THR 21 HB 0.01 -0.23 -0.26 -0.04 4.32 3.80 2nldA1 THR 21 HG23 0.04 0.07 -0.25 -0.04 1.22 1.05 2nldA1 LYS 22 H 0.01 0.03 0.19 -0.55 8.42 8.10 2nldA1 LYS 22 HA -0.01 0.17 0.59 -0.75 4.32 4.32 2nldA1 LYS 22 HB2 -0.00 -0.03 0.13 -0.04 1.87 1.93 2nldA1 LYS 22 HB3 0.00 0.10 -0.08 -0.04 1.79 1.77 2nldA1 LYS 22 HG2 0.01 -0.05 -0.13 -0.04 1.46 1.25 2nldA1 LYS 22 HG3 0.00 0.07 -0.24 -0.04 1.46 1.25 2nldA1 LYS 22 HD2 0.00 0.04 -0.05 -0.04 1.69 1.64 2nldA1 LYS 22 HD3 0.01 -0.00 -0.06 -0.04 1.68 1.59 2nldA1 LYS 22 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2nldA1 LYS 22 HE3 0.02 0.01 -0.09 -0.04 2.99 2.88 2nldA1 ILE 23 H -0.01 0.13 0.14 -0.55 8.25 7.97 2nldA1 ILE 23 HA -0.02 0.20 0.45 -0.75 4.18 4.06 2nldA1 ILE 23 HB -0.01 -0.02 0.18 -0.04 1.89 2.00 2nldA1 ILE 23 HG12 -0.02 0.05 -0.05 -0.04 1.49 1.43 2nldA1 ILE 23 HG13 -0.01 -0.09 0.08 -0.04 1.21 1.15 2nldA1 ILE 23 HG23 -0.02 -0.02 -0.05 -0.04 0.93 0.80 2nldA1 ILE 23 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 2nldA1 GLN 24 H -0.03 0.84 0.28 -0.55 8.47 9.02 2nldA1 GLN 24 HA -0.01 0.07 0.67 -0.75 4.36 4.33 2nldA1 GLN 24 HB2 -0.02 0.02 0.16 -0.04 2.15 2.26 2nldA1 GLN 24 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.07 2nldA1 GLN 24 HG2 -0.01 0.11 -0.09 -0.04 2.40 2.37 2nldA1 GLN 24 HG3 -0.01 -0.01 -0.60 -0.04 2.39 1.74 2nldA1 GLN 24 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.93 2nldA1 GLN 24 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 2nldA1 GLY 25 H -0.02 0.11 0.01 -0.55 8.43 7.99 2nldA1 GLY 25 HA2 -0.02 0.01 0.32 -0.51 4.01 3.81 2nldA1 GLY 25 HA3 -0.03 0.22 0.71 -0.51 4.01 4.40 2nldA1 THR 26 H -0.03 0.23 0.20 -0.55 8.28 8.13 2nldA1 THR 26 HA -0.08 0.12 1.00 -0.75 4.39 4.67 2nldA1 THR 26 HB -0.05 0.16 0.13 -0.04 4.32 4.53 2nldA1 THR 26 HG23 -0.02 0.00 -0.15 -0.04 1.22 1.00 2nldA1 CYS 27 H -0.17 0.74 0.05 -0.55 8.50 8.57 2nldA1 CYS 27 HA -0.10 0.03 0.56 -0.75 4.58 4.32 2nldA1 CYS 27 HB2 -0.74 0.04 -0.29 -0.04 2.97 1.94 2nldA1 CYS 27 HB3 -0.78 -0.09 -0.03 -0.04 2.97 2.03 2nldA1 TYR 28 H 0.11 0.08 0.14 -0.55 8.29 8.06 2nldA1 TYR 28 HA -0.01 0.07 0.35 -0.75 4.56 4.21 2nldA1 TYR 28 HB2 -0.11 0.09 -0.08 -0.04 3.06 2.91 2nldA1 TYR 28 HB3 0.02 0.09 0.10 -0.04 2.98 3.16 2nldA1 TYR 28 HD2 -0.30 -0.02 -0.04 -0.04 7.15 6.75 2nldA1 TYR 28 HE2 -0.32 0.05 -0.04 -0.04 6.85 6.51 2nldA1 ARG 29 H 0.10 0.04 0.01 -0.55 8.46 8.05 2nldA1 ARG 29 HA 0.05 0.03 0.26 -0.75 4.34 3.93 2nldA1 ARG 29 HB2 0.07 0.18 -0.01 -0.04 1.90 2.10 2nldA1 ARG 29 HB3 0.05 0.05 0.17 -0.04 1.80 2.03 2nldA1 ARG 29 HG2 0.07 -0.12 -0.16 -0.04 1.67 1.42 2nldA1 ARG 29 HG3 0.04 0.06 -0.03 -0.04 1.67 1.70 2nldA1 ARG 29 HD2 0.04 0.06 0.04 -0.04 3.22 3.31 2nldA1 ARG 29 HD3 0.05 -0.09 0.06 -0.04 3.22 3.21 2nldA1 GLY 30 H 0.02 -0.07 -0.63 -0.55 8.43 7.21 2nldA1 GLY 30 HA2 -0.00 -0.05 0.21 -0.51 4.01 3.67 2nldA1 GLY 30 HA3 0.02 0.10 0.32 -0.51 4.01 3.94 2nldA1 LYS 31 H 0.06 0.38 -0.32 -0.55 8.42 7.99 2nldA1 LYS 31 HA 0.07 0.13 0.56 -0.75 4.32 4.33 2nldA1 LYS 31 HB2 0.22 0.04 0.07 -0.04 1.87 2.16 2nldA1 LYS 31 HB3 0.24 -0.06 0.09 -0.04 1.79 2.02 2nldA1 LYS 31 HG2 0.09 0.18 -0.07 -0.04 1.46 1.62 2nldA1 LYS 31 HG3 0.11 -0.08 0.02 -0.04 1.46 1.47 2nldA1 LYS 31 HD2 0.09 -0.04 0.02 -0.04 1.69 1.72 2nldA1 LYS 31 HD3 0.06 0.05 -0.17 -0.04 1.68 1.59 2nldA1 LYS 31 HE2 0.05 -0.05 0.01 -0.04 2.99 2.96 2nldA1 LYS 31 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 2nldA1 ALA 32 H -0.10 0.41 0.03 -0.55 8.40 8.19 2nldA1 ALA 32 HA -0.23 0.27 0.80 -0.75 4.34 4.42 2nldA1 ALA 32 HB3 -0.72 -0.04 -0.26 -0.04 1.41 0.35 2nldA1 LYS 33 H -0.14 0.76 0.28 -0.55 8.42 8.76 2nldA1 LYS 33 HA -0.08 0.18 0.90 -0.75 4.32 4.56 2nldA1 LYS 33 HB2 -0.05 0.05 -0.01 -0.04 1.87 1.82 2nldA1 LYS 33 HB3 -0.05 -0.01 -0.10 -0.04 1.79 1.58 2nldA1 LYS 33 HG2 -0.03 0.06 -0.08 -0.04 1.46 1.37 2nldA1 LYS 33 HG3 -0.02 -0.04 -0.07 -0.04 1.46 1.29 2nldA1 LYS 33 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 2nldA1 LYS 33 HD3 -0.04 0.05 -0.29 -0.04 1.68 1.36 2nldA1 LYS 33 HE2 -0.00 0.04 -0.11 -0.04 2.99 2.88 2nldA1 LYS 33 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 2nldA1 CYS 34 H -0.07 0.69 -0.09 -0.55 8.50 8.47 2nldA1 CYS 34 HA -0.10 0.13 0.52 -0.75 4.58 4.37 2nldA1 CYS 34 HB2 -0.08 -0.03 -0.35 -0.04 2.97 2.47 2nldA1 CYS 34 HB3 -0.05 0.14 -0.30 -0.04 2.97 2.71 2nldA1 CYS 35 H -0.06 0.74 0.16 -0.55 8.50 8.79 2nldA1 CYS 35 HA -0.02 0.19 0.72 -0.75 4.58 4.71 2nldA1 CYS 35 HB2 -0.02 0.05 0.13 -0.04 2.97 3.08 2nldA1 CYS 35 HB3 -0.01 -0.02 -0.10 -0.04 2.97 2.80 2nldA1 LYS 36 H -0.01 0.51 0.20 -0.55 8.42 8.57 2nldA1 LYS 36 HA -0.01 0.32 0.76 -0.75 4.32 4.64 2nldA1 LYS 36 HB2 -0.03 -0.03 -0.33 -0.04 1.87 1.44 2nldA1 LYS 36 HB3 -0.01 0.02 -0.02 -0.04 1.79 1.73 2nldA1 LYS 36 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 2nldA1 LYS 36 HG3 -0.02 0.15 -0.24 -0.04 1.46 1.31 2nldA1 LYS 36 HD2 -0.02 -0.01 -0.11 -0.04 1.69 1.51 2nldA1 LYS 36 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.53 2nldA1 LYS 36 HE2 -0.02 0.38 0.06 -0.04 2.99 3.37 2nldA1 LYS 36 HE3 -0.01 -0.09 0.01 -0.04 2.99 2.86