============================================================================= 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 -5.257 9.955 9.301 -99.200 -91.000 TYR 3 0.840 -3.508 3.473 5.309 -99.200 -91.000 TYR 14 0.840 -3.911 19.033 14.775 -99.200 -91.000 PHE 20 1.000 -6.403 5.140 30.711 -99.200 -91.000 TYR 28 0.840 -3.961 14.731 10.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nleB1 ASP 1 HA 0.01 -0.02 0.18 -0.75 4.63 4.05 2nleB1 ASP 1 HB2 0.09 -0.14 0.16 -0.04 2.71 2.77 2nleB1 ASP 1 HB3 0.04 0.10 0.08 -0.04 2.70 2.88 2nleB1 HIS 2 H 0.14 0.03 0.16 -0.55 8.41 8.20 2nleB1 HIS 2 HA -0.14 0.11 0.40 -0.75 4.63 4.24 2nleB1 HIS 2 HB2 0.01 -0.07 0.17 -0.04 3.26 3.33 2nleB1 HIS 2 HB3 0.13 -0.02 0.18 -0.04 3.20 3.44 2nleB1 HIS 2 HD2 0.15 -0.02 -0.09 -0.04 6.97 6.97 2nleB1 HIS 2 HE1 0.09 0.06 -0.01 -0.04 7.75 7.84 2nleB1 TYR 3 H 0.21 0.06 -0.13 -0.55 8.29 7.88 2nleB1 TYR 3 HA -0.19 0.09 0.31 -0.75 4.56 4.02 2nleB1 TYR 3 HB2 0.04 -0.02 0.09 -0.04 3.06 3.14 2nleB1 TYR 3 HB3 -0.00 -0.00 0.06 -0.04 2.98 3.00 2nleB1 TYR 3 HD2 0.00 0.00 -0.16 -0.04 7.15 6.95 2nleB1 TYR 3 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.80 2nleB1 ASN 4 H 0.11 0.09 -0.23 -0.55 8.53 7.95 2nleB1 ASN 4 HA 0.06 0.04 0.34 -0.75 4.76 4.45 2nleB1 ASN 4 HB2 0.08 -0.09 0.07 -0.04 2.88 2.90 2nleB1 ASN 4 HB3 0.01 0.23 0.07 -0.04 2.79 3.06 2nleB1 ASN 4 HD21 -0.00 -0.02 -0.06 -0.04 7.03 6.91 2nleB1 ASN 4 HD22 -0.01 0.08 -0.17 -0.04 7.74 7.60 2nleB1 CYS 5 H -0.08 0.57 -0.20 -0.55 8.50 8.23 2nleB1 CYS 5 HA -0.08 0.06 0.26 -0.75 4.58 4.06 2nleB1 CYS 5 HB2 -0.10 0.13 -0.01 -0.04 2.97 2.95 2nleB1 CYS 5 HB3 -0.17 0.00 0.08 -0.04 2.97 2.85 2nleB1 VAL 6 H -0.30 0.59 -0.05 -0.55 8.24 7.93 2nleB1 VAL 6 HA -0.14 0.36 0.34 -0.75 4.13 3.93 2nleB1 VAL 6 HB -0.40 -0.01 0.10 -0.04 2.12 1.77 2nleB1 VAL 6 HG13 -0.11 0.01 -0.03 -0.04 0.97 0.80 2nleB1 VAL 6 HG23 -0.21 0.01 0.02 -0.04 0.95 0.74 2nleB1 SER 7 H -0.32 0.59 -0.07 -0.55 8.46 8.11 2nleB1 SER 7 HA -0.21 0.00 0.37 -0.75 4.49 3.91 2nleB1 SER 7 HB2 -0.20 -0.07 0.09 -0.04 3.95 3.73 2nleB1 SER 7 HB3 -0.69 -0.05 0.14 -0.04 3.93 3.29 2nleB1 SER 8 H -0.11 0.36 -0.53 -0.55 8.46 7.64 2nleB1 SER 8 HA -0.05 0.12 0.81 -0.75 4.49 4.62 2nleB1 SER 8 HB2 -0.03 -0.08 0.17 -0.04 3.95 3.98 2nleB1 SER 8 HB3 -0.03 0.00 0.04 -0.04 3.93 3.90 2nleB1 GLY 9 H -0.08 0.49 -0.28 -0.55 8.43 8.02 2nleB1 GLY 9 HA2 -0.04 -0.02 0.30 -0.51 4.01 3.74 2nleB1 GLY 9 HA3 -0.03 0.09 0.74 -0.51 4.01 4.30 2nleB1 GLY 10 H -0.07 0.51 0.10 -0.55 8.43 8.42 2nleB1 GLY 10 HA2 -0.03 0.19 0.68 -0.51 4.01 4.34 2nleB1 GLY 10 HA3 -0.06 -0.06 0.18 -0.51 4.01 3.57 2nleB1 GLN 11 H -0.04 0.62 0.31 -0.55 8.47 8.81 2nleB1 GLN 11 HA -0.04 0.04 0.47 -0.75 4.36 4.08 2nleB1 GLN 11 HB2 0.00 -0.02 0.04 -0.04 2.15 2.13 2nleB1 GLN 11 HB3 -0.01 0.11 0.01 -0.04 2.02 2.09 2nleB1 GLN 11 HG2 -0.02 -0.03 0.04 -0.04 2.40 2.35 2nleB1 GLN 11 HG3 0.00 -0.03 -0.08 -0.04 2.39 2.23 2nleB1 GLN 11 HE21 -0.00 0.09 -0.09 -0.04 6.97 6.93 2nleB1 GLN 11 HE22 -0.00 -0.06 -0.15 -0.04 7.69 7.44 2nleB1 CYS 12 H -0.02 0.13 0.12 -0.55 8.50 8.19 2nleB1 CYS 12 HA -0.17 0.38 0.69 -0.75 4.58 4.73 2nleB1 CYS 12 HB2 -0.15 -0.02 0.07 -0.04 2.97 2.82 2nleB1 CYS 12 HB3 -0.55 -0.02 -0.13 -0.04 2.97 2.23 2nleB1 ALA 13 H -0.15 0.70 0.29 -0.55 8.40 8.70 2nleB1 ALA 13 HA 0.01 0.07 0.82 -0.75 4.34 4.49 2nleB1 ALA 13 HB3 -0.01 0.02 -0.19 -0.04 1.41 1.19 2nleB1 TYR 14 H 0.21 0.10 0.12 -0.55 8.29 8.18 2nleB1 TYR 14 HA 0.04 0.16 0.77 -0.75 4.56 4.78 2nleB1 TYR 14 HB2 0.03 -0.05 0.10 -0.04 3.06 3.10 2nleB1 TYR 14 HB3 0.03 0.05 0.06 -0.04 2.98 3.08 2nleB1 TYR 14 HD2 0.07 0.10 0.01 -0.04 7.15 7.29 2nleB1 TYR 14 HE2 0.11 0.00 -0.10 -0.04 6.85 6.81 2nleB1 SER 15 H 0.11 -0.02 -0.08 -0.55 8.46 7.93 2nleB1 SER 15 HA 0.06 0.19 0.72 -0.75 4.49 4.71 2nleB1 SER 15 HB2 0.05 0.03 0.10 -0.04 3.95 4.08 2nleB1 SER 15 HB3 0.03 -0.11 0.19 -0.04 3.93 3.99 2nleB1 ALA 16 H 0.02 0.05 0.08 -0.55 8.40 8.01 2nleB1 ALA 16 HA 0.00 0.05 0.30 -0.75 4.34 3.93 2nleB1 ALA 16 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 2nleB1 CYS 17 H -0.01 0.03 0.09 -0.55 8.50 8.06 2nleB1 CYS 17 HA -0.02 0.08 0.43 -0.75 4.58 4.33 2nleB1 CYS 17 HB2 -0.02 -0.00 -0.02 -0.04 2.97 2.89 2nleB1 CYS 17 HB3 -0.02 0.11 -0.26 -0.04 2.97 2.76 2nleB1 PRO 18 HA -0.04 0.03 0.39 -0.51 4.44 4.31 2nleB1 PRO 18 HB2 -0.01 0.08 -0.01 -0.04 2.28 2.29 2nleB1 PRO 18 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.02 2nleB1 PRO 18 HG2 0.00 0.08 -0.11 -0.04 2.03 1.95 2nleB1 PRO 18 HG3 0.00 0.03 -0.05 -0.04 2.03 1.97 2nleB1 PRO 18 HD2 -0.01 0.04 0.03 -0.04 3.68 3.70 2nleB1 PRO 18 HD3 -0.01 0.13 0.04 -0.04 3.65 3.77 2nleB1 ILE 19 H -0.11 0.06 0.10 -0.55 8.25 7.76 2nleB1 ILE 19 HA -0.29 0.03 0.29 -0.75 4.18 3.45 2nleB1 ILE 19 HB -0.28 -0.01 0.12 -0.04 1.89 1.69 2nleB1 ILE 19 HG12 -2.24 0.03 -0.04 -0.04 1.49 -0.81 2nleB1 ILE 19 HG13 -0.64 -0.02 0.08 -0.04 1.21 0.59 2nleB1 ILE 19 HG23 -0.19 0.00 0.03 -0.04 0.93 0.73 2nleB1 ILE 19 HD13 -0.32 -0.00 0.01 -0.04 0.88 0.52 2nleB1 PHE 20 H -0.30 0.10 0.18 -0.55 8.34 7.76 2nleB1 PHE 20 HA -0.00 -0.03 0.31 -0.75 4.62 4.14 2nleB1 PHE 20 HB2 -0.00 0.16 0.12 -0.04 3.15 3.39 2nleB1 PHE 20 HB3 -0.01 -0.03 0.17 -0.04 3.06 3.15 2nleB1 PHE 20 HD2 -0.00 0.07 -0.08 -0.04 7.28 7.23 2nleB1 PHE 20 HE2 -0.00 -0.00 -0.03 -0.04 7.38 7.30 2nleB1 PHE 20 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 2nleB1 THR 21 H 0.00 0.35 -0.13 -0.55 8.28 7.95 2nleB1 THR 21 HA 0.04 0.27 0.84 -0.75 4.39 4.79 2nleB1 THR 21 HB 0.01 -0.13 -0.20 -0.04 4.32 3.96 2nleB1 THR 21 HG23 0.04 0.04 -0.36 -0.04 1.22 0.90 2nleB1 LYS 22 H 0.00 0.58 0.18 -0.55 8.42 8.63 2nleB1 LYS 22 HA -0.01 0.10 0.75 -0.75 4.32 4.41 2nleB1 LYS 22 HB2 -0.00 -0.06 0.12 -0.04 1.87 1.89 2nleB1 LYS 22 HB3 0.01 0.03 -0.20 -0.04 1.79 1.59 2nleB1 LYS 22 HG2 0.01 0.09 -0.04 -0.04 1.46 1.47 2nleB1 LYS 22 HG3 -0.00 0.08 -0.25 -0.04 1.46 1.25 2nleB1 LYS 22 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 2nleB1 LYS 22 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.55 2nleB1 LYS 22 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.92 2nleB1 LYS 22 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 2nleB1 ILE 23 H -0.01 0.09 0.16 -0.55 8.25 7.95 2nleB1 ILE 23 HA -0.03 0.22 0.50 -0.75 4.18 4.12 2nleB1 ILE 23 HB -0.01 0.00 0.16 -0.04 1.89 2.00 2nleB1 ILE 23 HG12 -0.02 0.05 -0.01 -0.04 1.49 1.47 2nleB1 ILE 23 HG13 -0.02 -0.09 0.06 -0.04 1.21 1.13 2nleB1 ILE 23 HG23 -0.02 -0.03 -0.04 -0.04 0.93 0.79 2nleB1 ILE 23 HD13 -0.01 0.00 0.02 -0.04 0.88 0.86 2nleB1 GLN 24 H -0.03 0.87 0.23 -0.55 8.47 8.99 2nleB1 GLN 24 HA -0.02 0.05 0.62 -0.75 4.36 4.25 2nleB1 GLN 24 HB2 -0.03 -0.01 0.09 -0.04 2.15 2.16 2nleB1 GLN 24 HB3 -0.02 -0.04 0.09 -0.04 2.02 2.02 2nleB1 GLN 24 HG2 -0.01 0.20 -0.06 -0.04 2.40 2.49 2nleB1 GLN 24 HG3 -0.01 0.01 -0.21 -0.04 2.39 2.13 2nleB1 GLN 24 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 2nleB1 GLN 24 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.63 2nleB1 GLY 25 H -0.02 0.11 0.08 -0.55 8.43 8.05 2nleB1 GLY 25 HA2 -0.02 0.01 0.34 -0.51 4.01 3.83 2nleB1 GLY 25 HA3 -0.03 0.20 0.75 -0.51 4.01 4.42 2nleB1 THR 26 H -0.04 0.23 0.22 -0.55 8.28 8.14 2nleB1 THR 26 HA -0.08 0.15 1.05 -0.75 4.39 4.75 2nleB1 THR 26 HB -0.05 0.16 0.16 -0.04 4.32 4.55 2nleB1 THR 26 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.00 2nleB1 CYS 27 H -0.16 0.79 0.03 -0.55 8.50 8.61 2nleB1 CYS 27 HA -0.14 0.08 0.45 -0.75 4.58 4.21 2nleB1 CYS 27 HB2 -0.81 0.03 -0.27 -0.04 2.97 1.88 2nleB1 CYS 27 HB3 -0.91 -0.12 0.01 -0.04 2.97 1.91 2nleB1 TYR 28 H 0.04 0.06 0.12 -0.55 8.29 7.96 2nleB1 TYR 28 HA 0.01 0.06 0.36 -0.75 4.56 4.24 2nleB1 TYR 28 HB2 -0.05 0.13 -0.12 -0.04 3.06 2.98 2nleB1 TYR 28 HB3 0.05 0.09 0.10 -0.04 2.98 3.18 2nleB1 TYR 28 HD2 -0.19 0.00 -0.06 -0.04 7.15 6.86 2nleB1 TYR 28 HE2 -0.29 0.04 -0.05 -0.04 6.85 6.51 2nleB1 ARG 29 H 0.10 0.04 -0.00 -0.55 8.46 8.04 2nleB1 ARG 29 HA 0.05 0.03 0.28 -0.75 4.34 3.95 2nleB1 ARG 29 HB2 0.08 0.15 -0.14 -0.04 1.90 1.95 2nleB1 ARG 29 HB3 0.05 0.05 0.17 -0.04 1.80 2.03 2nleB1 ARG 29 HG2 0.05 0.02 0.04 -0.04 1.67 1.74 2nleB1 ARG 29 HG3 0.08 -0.14 -0.10 -0.04 1.67 1.46 2nleB1 ARG 29 HD2 0.04 0.03 -0.04 -0.04 3.22 3.21 2nleB1 ARG 29 HD3 0.03 0.04 0.01 -0.04 3.22 3.26 2nleB1 GLY 30 H 0.03 -0.06 -0.52 -0.55 8.43 7.33 2nleB1 GLY 30 HA2 0.00 -0.03 0.24 -0.51 4.01 3.71 2nleB1 GLY 30 HA3 0.02 0.09 0.38 -0.51 4.01 3.99 2nleB1 LYS 31 H 0.09 0.42 -0.44 -0.55 8.42 7.94 2nleB1 LYS 31 HA 0.10 0.06 0.45 -0.75 4.32 4.18 2nleB1 LYS 31 HB2 0.26 -0.00 0.11 -0.04 1.87 2.19 2nleB1 LYS 31 HB3 0.35 -0.08 0.06 -0.04 1.79 2.09 2nleB1 LYS 31 HG2 0.11 -0.04 0.03 -0.04 1.46 1.52 2nleB1 LYS 31 HG3 0.11 0.13 0.02 -0.04 1.46 1.68 2nleB1 LYS 31 HD2 0.14 -0.01 0.04 -0.04 1.69 1.82 2nleB1 LYS 31 HD3 0.13 -0.06 0.02 -0.04 1.68 1.73 2nleB1 LYS 31 HE2 0.05 -0.01 0.01 -0.04 2.99 3.00 2nleB1 LYS 31 HE3 0.06 0.03 0.02 -0.04 2.99 3.05 2nleB1 ALA 32 H -0.07 0.39 -0.07 -0.55 8.40 8.11 2nleB1 ALA 32 HA -0.20 0.28 0.82 -0.75 4.34 4.48 2nleB1 ALA 32 HB3 -0.69 -0.05 -0.26 -0.04 1.41 0.36 2nleB1 LYS 33 H -0.15 0.83 0.29 -0.55 8.42 8.84 2nleB1 LYS 33 HA -0.08 0.17 0.83 -0.75 4.32 4.48 2nleB1 LYS 33 HB2 -0.07 -0.04 -0.02 -0.04 1.87 1.71 2nleB1 LYS 33 HB3 -0.05 0.02 -0.08 -0.04 1.79 1.64 2nleB1 LYS 33 HG2 -0.03 -0.03 -0.03 -0.04 1.46 1.33 2nleB1 LYS 33 HG3 -0.04 0.05 0.01 -0.04 1.46 1.43 2nleB1 LYS 33 HD2 -0.02 0.19 -0.12 -0.04 1.69 1.70 2nleB1 LYS 33 HD3 -0.02 -0.14 -0.06 -0.04 1.68 1.43 2nleB1 LYS 33 HE2 0.00 -0.12 -0.14 -0.04 2.99 2.69 2nleB1 LYS 33 HE3 -0.00 -0.06 -0.06 -0.04 2.99 2.82 2nleB1 CYS 34 H -0.08 0.58 -0.22 -0.55 8.50 8.23 2nleB1 CYS 34 HA -0.11 0.12 0.62 -0.75 4.58 4.46 2nleB1 CYS 34 HB2 -0.10 0.01 -0.32 -0.04 2.97 2.52 2nleB1 CYS 34 HB3 -0.06 0.10 -0.32 -0.04 2.97 2.64 2nleB1 CYS 35 H -0.06 0.79 0.19 -0.55 8.50 8.87 2nleB1 CYS 35 HA -0.03 0.28 0.77 -0.75 4.58 4.84 2nleB1 CYS 35 HB2 -0.03 0.02 0.05 -0.04 2.97 2.97 2nleB1 CYS 35 HB3 -0.02 -0.01 -0.18 -0.04 2.97 2.72 2nleB1 LYS 36 H -0.01 0.69 0.17 -0.55 8.42 8.71 2nleB1 LYS 36 HA -0.01 0.30 0.73 -0.75 4.32 4.59 2nleB1 LYS 36 HB2 -0.02 0.01 -0.01 -0.04 1.87 1.81 2nleB1 LYS 36 HB3 -0.01 0.05 -0.00 -0.04 1.79 1.78 2nleB1 LYS 36 HG2 -0.03 0.07 -0.26 -0.04 1.46 1.19 2nleB1 LYS 36 HG3 -0.03 -0.08 -0.46 -0.04 1.46 0.84 2nleB1 LYS 36 HD2 -0.02 -0.03 -0.07 -0.04 1.69 1.52 2nleB1 LYS 36 HD3 -0.02 0.04 -0.06 -0.04 1.68 1.59 2nleB1 LYS 36 HE2 -0.04 0.06 -0.17 -0.04 2.99 2.79 2nleB1 LYS 36 HE3 -0.04 -0.05 -0.08 -0.04 2.99 2.78