============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 11 0.840 -7.761 8.127 8.399 -99.200 -91.000 PHE 20 1.000 -3.646 1.650 4.334 -99.200 -91.000 HIS 29 0.900 -0.398 0.975 0.801 -99.200 -91.000 HIS 33 0.900 0.942 3.583 -4.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2en0A17 GLY 1 HA2 -0.01 -0.07 0.20 -0.51 4.01 3.62 2en0A17 GLY 1 HA3 -0.01 0.03 0.16 -0.51 4.01 3.69 2en0A17 SER 2 H -0.01 0.09 0.08 -0.55 8.46 8.08 2en0A17 SER 2 HA -0.01 -0.04 0.29 -0.75 4.49 3.98 2en0A17 SER 2 HB2 -0.01 -0.07 -0.13 -0.04 3.95 3.71 2en0A17 SER 2 HB3 -0.01 0.15 0.11 -0.04 3.93 4.14 2en0A17 SER 3 H -0.01 -0.06 -0.29 -0.55 8.46 7.56 2en0A17 SER 3 HA -0.01 0.23 0.83 -0.75 4.49 4.79 2en0A17 SER 3 HB2 -0.01 -0.12 0.04 -0.04 3.95 3.82 2en0A17 SER 3 HB3 -0.01 0.03 -0.05 -0.04 3.93 3.86 2en0A17 GLY 4 H -0.01 -0.04 0.06 -0.55 8.43 7.89 2en0A17 GLY 4 HA2 -0.00 -0.02 0.30 -0.51 4.01 3.77 2en0A17 GLY 4 HA3 -0.00 -0.02 0.32 -0.51 4.01 3.79 2en0A17 SER 5 H -0.00 0.01 0.15 -0.55 8.46 8.07 2en0A17 SER 5 HA -0.00 0.03 0.43 -0.75 4.49 4.20 2en0A17 SER 5 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 2en0A17 SER 5 HB3 -0.00 0.05 0.01 -0.04 3.93 3.95 2en0A17 SER 6 H 0.00 0.05 0.14 -0.55 8.46 8.10 2en0A17 SER 6 HA 0.00 -0.05 0.33 -0.75 4.49 4.02 2en0A17 SER 6 HB2 -0.00 0.30 -0.11 -0.04 3.95 4.09 2en0A17 SER 6 HB3 -0.00 -0.02 0.24 -0.04 3.93 4.11 2en0A17 GLY 7 H 0.00 0.01 -0.20 -0.55 8.43 7.70 2en0A17 GLY 7 HA2 -0.00 0.01 0.49 -0.51 4.01 3.99 2en0A17 GLY 7 HA3 -0.01 0.19 0.20 -0.51 4.01 3.88 2en0A17 GLN 8 H 0.01 0.18 -0.03 -0.55 8.47 8.08 2en0A17 GLN 8 HA 0.00 0.14 0.62 -0.75 4.36 4.37 2en0A17 GLN 8 HB2 0.01 0.01 0.00 -0.04 2.15 2.14 2en0A17 GLN 8 HB3 0.01 0.10 -0.14 -0.04 2.02 1.94 2en0A17 GLN 8 HG2 0.02 -0.08 0.05 -0.04 2.40 2.35 2en0A17 GLN 8 HG3 0.03 0.03 0.11 -0.04 2.39 2.51 2en0A17 GLN 8 HE21 0.02 0.02 -0.00 -0.04 6.97 6.96 2en0A17 GLN 8 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 2en0A17 LYS 9 H 0.01 0.25 -0.08 -0.55 8.42 8.05 2en0A17 LYS 9 HA 0.10 0.20 0.78 -0.75 4.32 4.65 2en0A17 LYS 9 HB2 -0.00 0.07 0.00 -0.04 1.87 1.90 2en0A17 LYS 9 HB3 0.06 -0.11 -0.25 -0.04 1.79 1.45 2en0A17 LYS 9 HG2 0.03 -0.07 -0.11 -0.04 1.46 1.27 2en0A17 LYS 9 HG3 -0.00 -0.05 -0.45 -0.04 1.46 0.92 2en0A17 LYS 9 HD2 -0.08 0.07 -0.13 -0.04 1.69 1.50 2en0A17 LYS 9 HD3 -0.12 0.03 -0.50 -0.04 1.68 1.05 2en0A17 LYS 9 HE2 -0.04 0.04 -0.07 -0.04 2.99 2.88 2en0A17 LYS 9 HE3 -0.09 0.08 -0.03 -0.04 2.99 2.91 2en0A17 PRO 10 HA -0.07 0.11 0.38 -0.51 4.44 4.35 2en0A17 PRO 10 HB2 -0.40 0.02 -0.06 -0.04 2.28 1.80 2en0A17 PRO 10 HB3 -0.14 0.03 0.04 -0.04 2.02 1.91 2en0A17 PRO 10 HG2 -0.62 0.01 0.02 -0.04 2.03 1.40 2en0A17 PRO 10 HG3 -0.12 0.06 0.03 -0.04 2.03 1.96 2en0A17 PRO 10 HD2 0.20 0.18 0.13 -0.04 3.68 4.14 2en0A17 PRO 10 HD3 0.03 0.13 -0.15 -0.04 3.65 3.61 2en0A17 TYR 11 H 0.17 0.18 -0.23 -0.55 8.29 7.86 2en0A17 TYR 11 HA 0.06 0.08 0.52 -0.75 4.56 4.47 2en0A17 TYR 11 HB2 0.16 0.19 0.23 -0.04 3.06 3.61 2en0A17 TYR 11 HB3 0.08 -0.06 0.07 -0.04 2.98 3.04 2en0A17 TYR 11 HD2 0.05 0.08 -0.06 -0.04 7.15 7.17 2en0A17 TYR 11 HE2 0.02 0.11 0.01 -0.04 6.85 6.95 2en0A17 VAL 12 H 0.10 0.29 0.23 -0.55 8.24 8.31 2en0A17 VAL 12 HA 0.16 0.23 0.84 -0.75 4.13 4.61 2en0A17 VAL 12 HB 0.05 -0.02 -0.03 -0.04 2.12 2.08 2en0A17 VAL 12 HG13 0.04 0.03 -0.33 -0.04 0.97 0.67 2en0A17 VAL 12 HG23 0.03 -0.01 -0.26 -0.04 0.95 0.66 2en0A17 CYS 13 H 0.20 0.62 0.05 -0.55 8.50 8.81 2en0A17 CYS 13 HA 0.17 0.10 0.63 -0.75 4.58 4.72 2en0A17 CYS 13 HB2 0.43 0.29 0.23 -0.04 2.97 3.89 2en0A17 CYS 13 HB3 0.25 -0.55 0.31 -0.04 2.97 2.94 2en0A17 ASN 14 H 0.07 0.22 0.21 -0.55 8.53 8.47 2en0A17 ASN 14 HA 0.02 0.20 0.44 -0.75 4.76 4.67 2en0A17 ASN 14 HB2 0.01 -0.03 0.07 -0.04 2.88 2.88 2en0A17 ASN 14 HB3 0.00 0.04 0.12 -0.04 2.79 2.91 2en0A17 ASN 14 HD21 0.03 -0.05 0.07 -0.04 7.03 7.03 2en0A17 ASN 14 HD22 0.03 0.04 0.04 -0.04 7.74 7.81 2en0A17 GLU 15 H -0.00 -0.14 -0.39 -0.55 8.60 7.53 2en0A17 GLU 15 HA -0.17 0.21 0.66 -0.75 4.29 4.24 2en0A17 GLU 15 HB2 -0.44 -0.13 0.09 -0.04 2.09 1.57 2en0A17 GLU 15 HB3 -1.39 0.09 -0.05 -0.04 1.99 0.60 2en0A17 GLU 15 HG2 -0.15 -0.07 -0.05 -0.04 2.34 2.03 2en0A17 GLU 15 HG3 -0.37 0.01 0.01 -0.04 2.34 1.95 2en0A17 CYS 16 H 0.07 -0.21 -0.02 -0.55 8.50 7.79 2en0A17 CYS 16 HA 0.05 0.30 0.90 -0.75 4.58 5.07 2en0A17 CYS 16 HB2 0.15 0.08 -0.01 -0.04 2.97 3.15 2en0A17 CYS 16 HB3 0.26 0.05 -0.07 -0.04 2.97 3.17 2en0A17 GLY 17 H 0.12 -0.25 0.18 -0.55 8.43 7.94 2en0A17 GLY 17 HA2 0.05 0.23 0.31 -0.51 4.01 4.08 2en0A17 GLY 17 HA3 0.03 0.24 0.91 -0.51 4.01 4.68 2en0A17 LYS 18 H 0.12 -0.16 0.18 -0.55 8.42 8.01 2en0A17 LYS 18 HA -0.16 0.16 0.60 -0.75 4.32 4.16 2en0A17 LYS 18 HB2 -0.05 -0.04 0.11 -0.04 1.87 1.84 2en0A17 LYS 18 HB3 -0.10 -0.04 0.08 -0.04 1.79 1.68 2en0A17 LYS 18 HG2 -0.95 0.12 -0.03 -0.04 1.46 0.57 2en0A17 LYS 18 HG3 -0.29 0.04 0.06 -0.04 1.46 1.22 2en0A17 LYS 18 HD2 -0.11 -0.02 -0.00 -0.04 1.69 1.52 2en0A17 LYS 18 HD3 -0.54 -0.03 -0.01 -0.04 1.68 1.06 2en0A17 LYS 18 HE2 -0.20 0.03 0.01 -0.04 2.99 2.78 2en0A17 LYS 18 HE3 -0.09 0.02 0.00 -0.04 2.99 2.88 2en0A17 ALA 19 H -0.31 0.17 0.24 -0.55 8.40 7.95 2en0A17 ALA 19 HA 0.01 0.27 0.86 -0.75 4.34 4.73 2en0A17 ALA 19 HB3 -0.08 0.02 -0.01 -0.04 1.41 1.31 2en0A17 PHE 20 H 0.24 0.65 0.12 -0.55 8.34 8.79 2en0A17 PHE 20 HA 0.00 0.10 0.80 -0.75 4.62 4.77 2en0A17 PHE 20 HB2 0.01 0.10 0.19 -0.04 3.15 3.40 2en0A17 PHE 20 HB3 -0.04 -0.14 0.03 -0.04 3.06 2.86 2en0A17 PHE 20 HD2 -0.01 0.07 -0.15 -0.04 7.28 7.16 2en0A17 PHE 20 HE2 -0.12 0.01 -0.06 -0.04 7.38 7.17 2en0A17 PHE 20 HZ -1.17 -0.05 -0.04 -0.04 7.32 6.01 2en0A17 GLY 21 H 0.07 0.22 0.08 -0.55 8.43 8.26 2en0A17 GLY 21 HA2 0.17 0.09 0.52 -0.51 4.01 4.28 2en0A17 GLY 21 HA3 0.08 0.06 0.39 -0.51 4.01 4.03 2en0A17 LEU 22 H 0.06 -0.06 -0.84 -0.55 8.37 6.98 2en0A17 LEU 22 HA -0.21 0.23 0.97 -0.75 4.35 4.58 2en0A17 LEU 22 HB2 -0.04 0.01 0.01 -0.04 1.64 1.57 2en0A17 LEU 22 HB3 -0.15 -0.19 -0.03 -0.04 1.64 1.23 2en0A17 LEU 22 HG -0.01 0.05 -0.14 -0.04 1.64 1.50 2en0A17 LEU 22 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 2en0A17 LEU 22 HD23 -0.05 0.01 0.08 -0.04 0.89 0.89 2en0A17 LYS 23 H -0.60 0.18 0.17 -0.55 8.42 7.62 2en0A17 LYS 23 HA -1.15 0.18 0.53 -0.75 4.32 3.13 2en0A17 LYS 23 HB2 -0.33 0.10 0.16 -0.04 1.87 1.75 2en0A17 LYS 23 HB3 -0.21 -0.11 0.24 -0.04 1.79 1.67 2en0A17 LYS 23 HG2 -0.07 -0.03 -0.19 -0.04 1.46 1.13 2en0A17 LYS 23 HG3 0.11 0.04 0.02 -0.04 1.46 1.59 2en0A17 LYS 23 HD2 0.13 0.04 0.03 -0.04 1.69 1.85 2en0A17 LYS 23 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2en0A17 LYS 23 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 2en0A17 LYS 23 HE3 0.11 0.02 -0.01 -0.04 2.99 3.06 2en0A17 SER 24 H -0.19 0.17 0.10 -0.55 8.46 8.00 2en0A17 SER 24 HA -0.10 0.07 0.34 -0.75 4.49 4.05 2en0A17 SER 24 HB2 -0.07 0.08 0.06 -0.04 3.95 3.98 2en0A17 SER 24 HB3 -0.08 0.03 0.14 -0.04 3.93 3.97 2en0A17 GLN 25 H -0.17 -0.02 -0.78 -0.55 8.47 6.95 2en0A17 GLN 25 HA -0.10 0.06 0.30 -0.75 4.36 3.87 2en0A17 GLN 25 HB2 -0.02 0.23 -0.03 -0.04 2.15 2.29 2en0A17 GLN 25 HB3 0.18 0.05 -0.04 -0.04 2.02 2.18 2en0A17 GLN 25 HG2 -0.04 -0.10 -0.06 -0.04 2.40 2.17 2en0A17 GLN 25 HG3 0.06 -0.01 -0.02 -0.04 2.39 2.38 2en0A17 GLN 25 HE21 -0.02 -0.04 -0.05 -0.04 6.97 6.82 2en0A17 GLN 25 HE22 0.00 0.05 -0.04 -0.04 7.69 7.67 2en0A17 LEU 26 H -0.30 0.55 -0.12 -0.55 8.37 7.95 2en0A17 LEU 26 HA -1.60 0.06 0.51 -0.75 4.35 2.57 2en0A17 LEU 26 HB2 -0.03 0.11 0.03 -0.04 1.64 1.71 2en0A17 LEU 26 HB3 -0.09 0.11 0.17 -0.04 1.64 1.79 2en0A17 LEU 26 HG -0.03 -0.06 -0.35 -0.04 1.64 1.16 2en0A17 LEU 26 HD13 0.22 -0.01 -0.14 -0.04 0.93 0.95 2en0A17 LEU 26 HD23 0.17 0.02 -0.21 -0.04 0.89 0.82 2en0A17 ILE 27 H -0.17 0.41 -0.07 -0.55 8.25 7.87 2en0A17 ILE 27 HA -0.06 0.01 0.33 -0.75 4.18 3.71 2en0A17 ILE 27 HB -0.08 0.07 0.09 -0.04 1.89 1.93 2en0A17 ILE 27 HG12 -0.03 0.00 -0.02 -0.04 1.49 1.40 2en0A17 ILE 27 HG13 -0.09 0.11 -0.20 -0.04 1.21 0.99 2en0A17 ILE 27 HG23 -0.03 0.00 -0.03 -0.04 0.93 0.83 2en0A17 ILE 27 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.73 2en0A17 ILE 28 H -0.14 0.59 -0.28 -0.55 8.25 7.87 2en0A17 ILE 28 HA -0.06 0.05 0.42 -0.75 4.18 3.84 2en0A17 ILE 28 HB -0.09 0.11 0.06 -0.04 1.89 1.93 2en0A17 ILE 28 HG12 -0.05 -0.03 -0.00 -0.04 1.49 1.37 2en0A17 ILE 28 HG13 -0.07 0.02 0.04 -0.04 1.21 1.16 2en0A17 ILE 28 HG23 -0.03 -0.01 -0.06 -0.04 0.93 0.79 2en0A17 ILE 28 HD13 -0.05 -0.03 -0.12 -0.04 0.88 0.64 2en0A17 HIS 29 H -0.18 0.29 -0.28 -0.55 8.41 7.68 2en0A17 HIS 29 HA -0.08 0.07 0.51 -0.75 4.63 4.38 2en0A17 HIS 29 HB2 -0.21 0.06 0.14 -0.04 3.26 3.21 2en0A17 HIS 29 HB3 -0.57 0.08 0.27 -0.04 3.20 2.94 2en0A17 HIS 29 HD2 0.20 -0.05 -0.06 -0.04 6.97 7.01 2en0A17 HIS 29 HE1 0.11 0.04 -0.02 -0.04 7.75 7.84 2en0A17 GLU 30 H -0.04 0.84 0.08 -0.55 8.60 8.93 2en0A17 GLU 30 HA 0.11 -0.07 0.35 -0.75 4.29 3.93 2en0A17 GLU 30 HB2 -0.00 0.18 0.05 -0.04 2.09 2.28 2en0A17 GLU 30 HB3 0.07 -0.07 0.09 -0.04 1.99 2.03 2en0A17 GLU 30 HG2 0.14 -0.17 0.06 -0.04 2.34 2.34 2en0A17 GLU 30 HG3 0.05 0.24 0.05 -0.04 2.34 2.64 2en0A17 ARG 31 H -0.10 0.24 -1.17 -0.55 8.46 6.87 2en0A17 ARG 31 HA -0.05 -0.04 0.35 -0.75 4.34 3.85 2en0A17 ARG 31 HB2 -0.09 0.28 0.12 -0.04 1.90 2.17 2en0A17 ARG 31 HB3 -0.06 -0.07 0.02 -0.04 1.80 1.65 2en0A17 ARG 31 HG2 -0.04 -0.09 0.04 -0.04 1.67 1.53 2en0A17 ARG 31 HG3 -0.06 0.20 0.15 -0.04 1.67 1.92 2en0A17 ARG 31 HD2 -0.04 -0.11 0.05 -0.04 3.22 3.08 2en0A17 ARG 31 HD3 -0.05 0.09 0.11 -0.04 3.22 3.34 2en0A17 ILE 32 H -0.29 0.75 -0.12 -0.55 8.25 8.04 2en0A17 ILE 32 HA -0.17 0.05 0.36 -0.75 4.18 3.66 2en0A17 ILE 32 HB -0.29 -0.02 0.06 -0.04 1.89 1.61 2en0A17 ILE 32 HG12 -0.98 0.11 0.00 -0.04 1.49 0.59 2en0A17 ILE 32 HG13 -1.36 0.02 -0.34 -0.04 1.21 -0.51 2en0A17 ILE 32 HG23 -0.29 -0.02 0.12 -0.04 0.93 0.70 2en0A17 ILE 32 HD13 -0.57 -0.03 -0.06 -0.04 0.88 0.19 2en0A17 HIS 33 H -0.28 0.33 -0.39 -0.55 8.41 7.53 2en0A17 HIS 33 HA -0.04 0.16 0.61 -0.75 4.63 4.62 2en0A17 HIS 33 HB2 -0.03 0.07 0.12 -0.04 3.26 3.38 2en0A17 HIS 33 HB3 -0.02 -0.03 0.01 -0.04 3.20 3.12 2en0A17 HIS 33 HD2 -0.01 0.08 -0.10 -0.04 6.97 6.89 2en0A17 HIS 33 HE1 0.11 -0.11 -0.06 -0.04 7.75 7.65 2en0A17 THR 34 H 0.03 0.50 0.10 -0.55 8.28 8.36 2en0A17 THR 34 HA 0.03 -0.05 0.36 -0.75 4.39 3.97 2en0A17 THR 34 HB -0.00 -0.04 0.08 -0.04 4.32 4.33 2en0A17 THR 34 HG23 0.00 0.02 -0.06 -0.04 1.22 1.15 2en0A17 GLY 35 H -0.02 0.24 -0.99 -0.55 8.43 7.11 2en0A17 GLY 35 HA2 -0.01 0.07 0.57 -0.51 4.01 4.13 2en0A17 GLY 35 HA3 -0.02 0.01 0.29 -0.51 4.01 3.78 2en0A17 GLU 36 H 0.01 0.14 -0.55 -0.55 8.60 7.66 2en0A17 GLU 36 HA 0.01 0.18 0.87 -0.75 4.29 4.60 2en0A17 GLU 36 HB2 0.04 0.02 0.10 -0.04 2.09 2.21 2en0A17 GLU 36 HB3 0.03 -0.11 -0.00 -0.04 1.99 1.86 2en0A17 GLU 36 HG2 0.02 0.10 -0.42 -0.04 2.34 1.99 2en0A17 GLU 36 HG3 0.07 -0.10 0.01 -0.04 2.34 2.28 2en0A17 SER 37 H 0.02 0.12 0.10 -0.55 8.46 8.15 2en0A17 SER 37 HA 0.01 -0.02 0.34 -0.75 4.49 4.07 2en0A17 SER 37 HB2 0.00 0.02 -0.01 -0.04 3.95 3.92 2en0A17 SER 37 HB3 0.00 0.11 0.05 -0.04 3.93 4.05 2en0A17 GLY 38 H 0.01 -0.08 -0.45 -0.55 8.43 7.37 2en0A17 GLY 38 HA2 0.01 0.21 0.69 -0.51 4.01 4.40 2en0A17 GLY 38 HA3 0.01 0.02 0.24 -0.51 4.01 3.77 2en0A17 PRO 39 HA 0.00 0.09 0.43 -0.51 4.44 4.45 2en0A17 PRO 39 HB2 0.00 0.04 0.15 -0.04 2.28 2.44 2en0A17 PRO 39 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 2en0A17 PRO 39 HG2 0.00 0.02 0.12 -0.04 2.03 2.13 2en0A17 PRO 39 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 2en0A17 PRO 39 HD2 0.01 0.08 0.14 -0.04 3.68 3.86 2en0A17 PRO 39 HD3 0.00 0.14 0.16 -0.04 3.65 3.92 2en0A17 SER 40 H -0.00 0.32 0.24 -0.55 8.46 8.48 2en0A17 SER 40 HA -0.01 0.15 0.59 -0.75 4.49 4.47 2en0A17 SER 40 HB2 -0.00 0.05 -0.03 -0.04 3.95 3.93 2en0A17 SER 40 HB3 -0.00 0.01 -0.04 -0.04 3.93 3.86 2en0A17 SER 41 H -0.01 0.08 0.11 -0.55 8.46 8.09 2en0A17 SER 41 HA -0.00 0.15 0.44 -0.75 4.49 4.32 2en0A17 SER 41 HB2 -0.01 0.05 0.12 -0.04 3.95 4.08 2en0A17 SER 41 HB3 -0.01 -0.13 0.14 -0.04 3.93 3.89 2en0A17 GLY 42 H -0.00 0.01 -0.07 -0.55 8.43 7.82 2en0A17 GLY 42 HA2 -0.00 0.02 0.11 -0.51 4.01 3.63 2en0A17 GLY 42 HA3 -0.00 0.28 0.54 -0.51 4.01 4.31