============================================================================= 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 6.998 0.542 -5.270 -99.200 -91.000 TYR 3 0.840 2.182 6.317 -4.616 -99.200 -91.000 TYR 14 0.840 12.056 -8.929 -1.356 -99.200 -91.000 PHE 20 1.000 25.902 5.849 7.913 -99.200 -91.000 TYR 28 0.840 8.959 -4.799 -3.413 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nleA1 ASP 1 HA -0.01 -0.07 0.17 -0.75 4.63 3.97 2nleA1 ASP 1 HB2 0.07 -0.15 0.15 -0.04 2.71 2.74 2nleA1 ASP 1 HB3 0.03 0.09 0.08 -0.04 2.70 2.85 2nleA1 HIS 2 H 0.11 -0.01 0.18 -0.55 8.41 8.15 2nleA1 HIS 2 HA -0.14 0.13 0.46 -0.75 4.63 4.33 2nleA1 HIS 2 HB2 -0.02 -0.07 0.17 -0.04 3.26 3.30 2nleA1 HIS 2 HB3 0.08 -0.04 0.18 -0.04 3.20 3.38 2nleA1 HIS 2 HD2 0.05 0.00 0.03 -0.04 6.97 7.00 2nleA1 HIS 2 HE1 0.02 0.05 -0.05 -0.04 7.75 7.72 2nleA1 TYR 3 H 0.21 0.06 -0.12 -0.55 8.29 7.89 2nleA1 TYR 3 HA -0.12 0.09 0.31 -0.75 4.56 4.09 2nleA1 TYR 3 HB2 0.07 -0.02 0.10 -0.04 3.06 3.16 2nleA1 TYR 3 HB3 0.00 -0.01 0.07 -0.04 2.98 3.01 2nleA1 TYR 3 HD2 0.01 0.00 -0.20 -0.04 7.15 6.93 2nleA1 TYR 3 HE2 0.00 0.03 -0.03 -0.04 6.85 6.81 2nleA1 ASN 4 H 0.11 0.08 -0.25 -0.55 8.53 7.92 2nleA1 ASN 4 HA 0.11 0.04 0.23 -0.75 4.76 4.39 2nleA1 ASN 4 HB2 0.06 -0.09 0.06 -0.04 2.88 2.87 2nleA1 ASN 4 HB3 0.01 0.21 0.05 -0.04 2.79 3.02 2nleA1 ASN 4 HD21 0.00 -0.02 -0.06 -0.04 7.03 6.91 2nleA1 ASN 4 HD22 -0.01 0.08 -0.10 -0.04 7.74 7.67 2nleA1 CYS 5 H -0.07 0.54 -0.22 -0.55 8.50 8.20 2nleA1 CYS 5 HA -0.07 0.06 0.27 -0.75 4.58 4.09 2nleA1 CYS 5 HB2 -0.10 0.19 -0.02 -0.04 2.97 3.00 2nleA1 CYS 5 HB3 -0.16 -0.07 0.07 -0.04 2.97 2.77 2nleA1 VAL 6 H -0.27 0.57 -0.01 -0.55 8.24 7.98 2nleA1 VAL 6 HA -0.12 0.22 0.46 -0.75 4.13 3.93 2nleA1 VAL 6 HB -0.46 0.05 0.12 -0.04 2.12 1.79 2nleA1 VAL 6 HG13 -0.11 0.00 -0.01 -0.04 0.97 0.81 2nleA1 VAL 6 HG23 -0.15 0.02 0.03 -0.04 0.95 0.80 2nleA1 SER 7 H -0.22 0.60 -0.13 -0.55 8.46 8.16 2nleA1 SER 7 HA -0.16 0.02 0.47 -0.75 4.49 4.06 2nleA1 SER 7 HB2 -0.14 -0.08 0.11 -0.04 3.95 3.79 2nleA1 SER 7 HB3 -0.48 -0.03 0.14 -0.04 3.93 3.51 2nleA1 SER 8 H -0.08 0.29 -0.60 -0.55 8.46 7.53 2nleA1 SER 8 HA -0.03 0.08 0.70 -0.75 4.49 4.49 2nleA1 SER 8 HB2 -0.04 0.14 0.12 -0.04 3.95 4.14 2nleA1 SER 8 HB3 -0.02 -0.10 0.14 -0.04 3.93 3.91 2nleA1 GLY 9 H -0.07 0.36 -0.37 -0.55 8.43 7.81 2nleA1 GLY 9 HA2 -0.04 0.01 0.32 -0.51 4.01 3.79 2nleA1 GLY 9 HA3 -0.03 0.09 0.74 -0.51 4.01 4.30 2nleA1 GLY 10 H -0.06 0.54 0.07 -0.55 8.43 8.44 2nleA1 GLY 10 HA2 -0.03 0.19 0.72 -0.51 4.01 4.38 2nleA1 GLY 10 HA3 -0.05 -0.05 0.18 -0.51 4.01 3.59 2nleA1 GLN 11 H -0.03 0.65 0.28 -0.55 8.47 8.82 2nleA1 GLN 11 HA -0.02 0.11 0.82 -0.75 4.36 4.51 2nleA1 GLN 11 HB2 0.00 0.06 -0.04 -0.04 2.15 2.13 2nleA1 GLN 11 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 2nleA1 GLN 11 HG2 0.00 -0.03 -0.72 -0.04 2.40 1.61 2nleA1 GLN 11 HG3 0.02 -0.00 -0.08 -0.04 2.39 2.29 2nleA1 GLN 11 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.91 2nleA1 GLN 11 HE22 0.04 -0.00 -0.03 -0.04 7.69 7.65 2nleA1 CYS 12 H -0.03 0.17 0.09 -0.55 8.50 8.18 2nleA1 CYS 12 HA -0.20 0.29 0.62 -0.75 4.58 4.53 2nleA1 CYS 12 HB2 -0.10 0.00 0.13 -0.04 2.97 2.96 2nleA1 CYS 12 HB3 -0.72 -0.05 -0.09 -0.04 2.97 2.06 2nleA1 ALA 13 H -0.12 0.73 0.17 -0.55 8.40 8.63 2nleA1 ALA 13 HA 0.06 0.10 0.92 -0.75 4.34 4.66 2nleA1 ALA 13 HB3 0.02 0.02 -0.06 -0.04 1.41 1.35 2nleA1 TYR 14 H 0.29 0.15 0.14 -0.55 8.29 8.32 2nleA1 TYR 14 HA 0.05 0.07 0.79 -0.75 4.56 4.71 2nleA1 TYR 14 HB2 0.05 -0.00 0.13 -0.04 3.06 3.19 2nleA1 TYR 14 HB3 0.04 0.05 0.11 -0.04 2.98 3.14 2nleA1 TYR 14 HD2 0.09 0.09 0.02 -0.04 7.15 7.30 2nleA1 TYR 14 HE2 0.10 0.02 -0.08 -0.04 6.85 6.84 2nleA1 SER 15 H 0.13 0.20 0.15 -0.55 8.46 8.39 2nleA1 SER 15 HA 0.06 0.02 0.42 -0.75 4.49 4.24 2nleA1 SER 15 HB2 0.08 -0.07 -0.23 -0.04 3.95 3.69 2nleA1 SER 15 HB3 0.07 0.23 -0.01 -0.04 3.93 4.18 2nleA1 ALA 16 H 0.04 0.67 0.02 -0.55 8.40 8.59 2nleA1 ALA 16 HA 0.01 0.09 0.79 -0.75 4.34 4.47 2nleA1 ALA 16 HB3 0.01 0.02 -0.16 -0.04 1.41 1.24 2nleA1 CYS 17 H -0.00 0.13 0.08 -0.55 8.50 8.16 2nleA1 CYS 17 HA 0.00 0.22 0.83 -0.75 4.58 4.88 2nleA1 CYS 17 HB2 -0.01 -0.03 -0.01 -0.04 2.97 2.88 2nleA1 CYS 17 HB3 -0.01 0.07 -0.29 -0.04 2.97 2.70 2nleA1 PRO 18 HA -0.02 0.05 0.43 -0.51 4.44 4.40 2nleA1 PRO 18 HB2 0.02 0.10 -0.00 -0.04 2.28 2.35 2nleA1 PRO 18 HB3 0.01 0.00 0.06 -0.04 2.02 2.06 2nleA1 PRO 18 HG2 0.03 0.07 -0.07 -0.04 2.03 2.02 2nleA1 PRO 18 HG3 0.02 0.04 0.00 -0.04 2.03 2.05 2nleA1 PRO 18 HD2 0.01 0.03 0.10 -0.04 3.68 3.79 2nleA1 PRO 18 HD3 0.01 0.21 0.12 -0.04 3.65 3.96 2nleA1 ILE 19 H -0.06 0.07 0.14 -0.55 8.25 7.85 2nleA1 ILE 19 HA -0.20 0.07 0.32 -0.75 4.18 3.61 2nleA1 ILE 19 HB -0.23 0.00 0.12 -0.04 1.89 1.74 2nleA1 ILE 19 HG12 -1.97 0.05 -0.15 -0.04 1.49 -0.62 2nleA1 ILE 19 HG13 -0.63 -0.05 0.09 -0.04 1.21 0.59 2nleA1 ILE 19 HG23 -0.08 0.00 0.02 -0.04 0.93 0.84 2nleA1 ILE 19 HD13 -0.44 0.00 0.00 -0.04 0.88 0.41 2nleA1 PHE 20 H -0.31 0.11 0.19 -0.55 8.34 7.77 2nleA1 PHE 20 HA -0.00 -0.03 0.32 -0.75 4.62 4.16 2nleA1 PHE 20 HB2 -0.00 0.26 0.32 -0.04 3.15 3.68 2nleA1 PHE 20 HB3 -0.00 -0.01 0.21 -0.04 3.06 3.21 2nleA1 PHE 20 HD2 -0.00 0.07 -0.06 -0.04 7.28 7.25 2nleA1 PHE 20 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 2nleA1 PHE 20 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 2nleA1 THR 21 H 0.02 0.41 -0.15 -0.55 8.28 8.00 2nleA1 THR 21 HA 0.05 0.20 0.72 -0.75 4.39 4.60 2nleA1 THR 21 HB 0.01 -0.23 -0.16 -0.04 4.32 3.90 2nleA1 THR 21 HG23 0.05 0.07 -0.29 -0.04 1.22 1.01 2nleA1 LYS 22 H 0.01 0.03 0.19 -0.55 8.42 8.09 2nleA1 LYS 22 HA -0.01 0.20 0.74 -0.75 4.32 4.51 2nleA1 LYS 22 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.91 2nleA1 LYS 22 HB3 -0.00 0.06 -0.24 -0.04 1.79 1.58 2nleA1 LYS 22 HG2 0.01 -0.10 -0.09 -0.04 1.46 1.24 2nleA1 LYS 22 HG3 -0.00 0.15 -0.37 -0.04 1.46 1.20 2nleA1 LYS 22 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.63 2nleA1 LYS 22 HD3 0.01 -0.00 -0.09 -0.04 1.68 1.55 2nleA1 LYS 22 HE2 0.00 0.01 -0.07 -0.04 2.99 2.89 2nleA1 LYS 22 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.91 2nleA1 ILE 23 H -0.01 0.13 0.16 -0.55 8.25 7.98 2nleA1 ILE 23 HA -0.02 0.21 0.31 -0.75 4.18 3.93 2nleA1 ILE 23 HB -0.01 -0.02 0.18 -0.04 1.89 2.00 2nleA1 ILE 23 HG12 -0.02 0.04 -0.05 -0.04 1.49 1.42 2nleA1 ILE 23 HG13 -0.01 -0.09 0.07 -0.04 1.21 1.13 2nleA1 ILE 23 HG23 -0.02 -0.00 -0.05 -0.04 0.93 0.82 2nleA1 ILE 23 HD13 -0.01 0.01 0.04 -0.04 0.88 0.88 2nleA1 GLN 24 H -0.03 0.87 0.24 -0.55 8.47 9.01 2nleA1 GLN 24 HA -0.02 0.05 0.59 -0.75 4.36 4.23 2nleA1 GLN 24 HB2 -0.02 -0.01 0.11 -0.04 2.15 2.19 2nleA1 GLN 24 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.04 2nleA1 GLN 24 HG2 -0.01 0.21 -0.72 -0.04 2.40 1.84 2nleA1 GLN 24 HG3 -0.01 -0.10 -0.14 -0.04 2.39 2.10 2nleA1 GLN 24 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.91 2nleA1 GLN 24 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 2nleA1 GLY 25 H -0.02 0.11 0.04 -0.55 8.43 8.01 2nleA1 GLY 25 HA2 -0.02 0.01 0.31 -0.51 4.01 3.80 2nleA1 GLY 25 HA3 -0.03 0.17 0.65 -0.51 4.01 4.29 2nleA1 THR 26 H -0.04 0.28 0.20 -0.55 8.28 8.17 2nleA1 THR 26 HA -0.09 0.13 0.94 -0.75 4.39 4.62 2nleA1 THR 26 HB -0.06 0.18 0.06 -0.04 4.32 4.46 2nleA1 THR 26 HG23 -0.03 -0.00 -0.19 -0.04 1.22 0.96 2nleA1 CYS 27 H -0.20 0.64 -0.07 -0.55 8.50 8.33 2nleA1 CYS 27 HA -0.15 0.01 0.43 -0.75 4.58 4.11 2nleA1 CYS 27 HB2 -0.88 0.03 -0.21 -0.04 2.97 1.87 2nleA1 CYS 27 HB3 -0.91 -0.09 0.02 -0.04 2.97 1.95 2nleA1 TYR 28 H 0.04 0.06 0.12 -0.55 8.29 7.96 2nleA1 TYR 28 HA 0.00 0.06 0.36 -0.75 4.56 4.23 2nleA1 TYR 28 HB2 -0.11 0.09 -0.06 -0.04 3.06 2.94 2nleA1 TYR 28 HB3 0.04 0.09 0.07 -0.04 2.98 3.14 2nleA1 TYR 28 HD2 -0.32 -0.01 -0.05 -0.04 7.15 6.73 2nleA1 TYR 28 HE2 -0.11 0.06 -0.05 -0.04 6.85 6.71 2nleA1 ARG 29 H 0.10 0.04 0.04 -0.55 8.46 8.09 2nleA1 ARG 29 HA 0.05 0.04 0.30 -0.75 4.34 3.97 2nleA1 ARG 29 HB2 0.08 0.18 -0.12 -0.04 1.90 2.00 2nleA1 ARG 29 HB3 0.05 0.06 0.17 -0.04 1.80 2.04 2nleA1 ARG 29 HG2 0.08 -0.13 -0.11 -0.04 1.67 1.47 2nleA1 ARG 29 HG3 0.05 0.07 -0.04 -0.04 1.67 1.71 2nleA1 ARG 29 HD2 0.04 0.06 0.04 -0.04 3.22 3.31 2nleA1 ARG 29 HD3 0.05 -0.06 0.06 -0.04 3.22 3.23 2nleA1 GLY 30 H 0.02 -0.08 -0.57 -0.55 8.43 7.25 2nleA1 GLY 30 HA2 -0.01 -0.04 0.18 -0.51 4.01 3.63 2nleA1 GLY 30 HA3 0.02 0.09 0.28 -0.51 4.01 3.88 2nleA1 LYS 31 H 0.06 0.41 -0.43 -0.55 8.42 7.91 2nleA1 LYS 31 HA 0.07 0.10 0.50 -0.75 4.32 4.24 2nleA1 LYS 31 HB2 0.20 0.17 0.13 -0.04 1.87 2.33 2nleA1 LYS 31 HB3 0.26 -0.10 0.07 -0.04 1.79 1.99 2nleA1 LYS 31 HG2 0.10 -0.07 0.03 -0.04 1.46 1.48 2nleA1 LYS 31 HG3 0.08 0.07 -0.10 -0.04 1.46 1.46 2nleA1 LYS 31 HD2 0.10 0.08 0.05 -0.04 1.69 1.88 2nleA1 LYS 31 HD3 0.10 -0.08 0.02 -0.04 1.68 1.68 2nleA1 LYS 31 HE2 0.05 -0.04 0.02 -0.04 2.99 2.98 2nleA1 LYS 31 HE3 0.05 0.14 0.08 -0.04 2.99 3.21 2nleA1 ALA 32 H -0.11 0.44 0.00 -0.55 8.40 8.19 2nleA1 ALA 32 HA -0.18 0.10 0.82 -0.75 4.34 4.33 2nleA1 ALA 32 HB3 -0.73 -0.03 -0.29 -0.04 1.41 0.32 2nleA1 LYS 33 H -0.10 0.64 0.17 -0.55 8.42 8.57 2nleA1 LYS 33 HA -0.07 0.20 0.77 -0.75 4.32 4.46 2nleA1 LYS 33 HB2 -0.05 -0.00 -0.21 -0.04 1.87 1.57 2nleA1 LYS 33 HB3 -0.04 0.01 -0.12 -0.04 1.79 1.61 2nleA1 LYS 33 HG2 -0.02 -0.03 -0.14 -0.04 1.46 1.23 2nleA1 LYS 33 HG3 -0.01 -0.03 -0.29 -0.04 1.46 1.09 2nleA1 LYS 33 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 2nleA1 LYS 33 HD3 -0.03 0.01 -0.19 -0.04 1.68 1.44 2nleA1 LYS 33 HE2 0.01 -0.03 -0.08 -0.04 2.99 2.85 2nleA1 LYS 33 HE3 0.00 0.11 -0.06 -0.04 2.99 3.00 2nleA1 CYS 34 H -0.07 0.69 -0.13 -0.55 8.50 8.44 2nleA1 CYS 34 HA -0.10 0.14 0.58 -0.75 4.58 4.45 2nleA1 CYS 34 HB2 -0.10 -0.01 -0.38 -0.04 2.97 2.45 2nleA1 CYS 34 HB3 -0.06 0.13 -0.39 -0.04 2.97 2.60 2nleA1 CYS 35 H -0.05 0.67 0.14 -0.55 8.50 8.70 2nleA1 CYS 35 HA -0.02 0.23 0.69 -0.75 4.58 4.72 2nleA1 CYS 35 HB2 -0.01 0.01 0.10 -0.04 2.97 3.02 2nleA1 CYS 35 HB3 -0.01 -0.03 -0.13 -0.04 2.97 2.76 2nleA1 LYS 36 H -0.01 0.52 0.18 -0.55 8.42 8.55 2nleA1 LYS 36 HA -0.00 0.26 0.65 -0.75 4.32 4.46 2nleA1 LYS 36 HB2 -0.01 0.01 0.01 -0.04 1.87 1.84 2nleA1 LYS 36 HB3 -0.01 0.08 -0.00 -0.04 1.79 1.82 2nleA1 LYS 36 HG2 -0.03 0.03 -0.23 -0.04 1.46 1.19 2nleA1 LYS 36 HG3 -0.03 -0.11 -0.63 -0.04 1.46 0.65 2nleA1 LYS 36 HD2 -0.03 0.00 -0.11 -0.04 1.69 1.51 2nleA1 LYS 36 HD3 -0.02 -0.03 -0.08 -0.04 1.68 1.52 2nleA1 LYS 36 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.86 2nleA1 LYS 36 HE3 -0.03 0.06 -0.18 -0.04 2.99 2.80