============================================================================= 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 -7.558 8.254 8.297 -99.200 -91.000 PHE 20 1.000 -3.678 1.641 4.374 -99.200 -91.000 HIS 29 0.900 -0.427 1.065 0.889 -99.200 -91.000 HIS 33 0.900 0.980 3.558 -4.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2en0A6 GLY 1 HA2 -0.01 -0.04 0.14 -0.51 4.01 3.60 2en0A6 GLY 1 HA3 -0.01 -0.02 0.11 -0.51 4.01 3.58 2en0A6 SER 2 H -0.01 0.09 0.04 -0.55 8.46 8.04 2en0A6 SER 2 HA -0.01 0.12 0.60 -0.75 4.49 4.45 2en0A6 SER 2 HB2 -0.01 -0.00 0.09 -0.04 3.95 3.99 2en0A6 SER 2 HB3 -0.01 -0.00 0.10 -0.04 3.93 3.98 2en0A6 SER 3 H -0.01 0.53 0.27 -0.55 8.46 8.71 2en0A6 SER 3 HA -0.02 0.02 0.48 -0.75 4.49 4.22 2en0A6 SER 3 HB2 -0.02 0.02 -0.31 -0.04 3.95 3.60 2en0A6 SER 3 HB3 -0.03 0.01 0.04 -0.04 3.93 3.91 2en0A6 GLY 4 H -0.03 0.16 0.17 -0.55 8.43 8.18 2en0A6 GLY 4 HA2 -0.02 0.26 0.84 -0.51 4.01 4.58 2en0A6 GLY 4 HA3 -0.02 -0.01 0.28 -0.51 4.01 3.75 2en0A6 SER 5 H -0.02 0.24 0.03 -0.55 8.46 8.17 2en0A6 SER 5 HA -0.03 0.02 0.66 -0.75 4.49 4.39 2en0A6 SER 5 HB2 -0.02 0.05 0.05 -0.04 3.95 3.99 2en0A6 SER 5 HB3 -0.02 0.02 -0.03 -0.04 3.93 3.86 2en0A6 SER 6 H -0.02 0.12 0.05 -0.55 8.46 8.07 2en0A6 SER 6 HA -0.01 0.08 0.39 -0.75 4.49 4.20 2en0A6 SER 6 HB2 -0.00 0.04 0.03 -0.04 3.95 3.99 2en0A6 SER 6 HB3 -0.01 0.01 0.11 -0.04 3.93 4.00 2en0A6 GLY 7 H -0.00 -0.04 -0.28 -0.55 8.43 7.56 2en0A6 GLY 7 HA2 0.00 0.27 0.76 -0.51 4.01 4.53 2en0A6 GLY 7 HA3 0.01 -0.06 0.33 -0.51 4.01 3.77 2en0A6 GLN 8 H 0.02 0.17 0.12 -0.55 8.47 8.23 2en0A6 GLN 8 HA 0.01 0.21 0.91 -0.75 4.36 4.74 2en0A6 GLN 8 HB2 0.00 0.03 -0.03 -0.04 2.15 2.12 2en0A6 GLN 8 HB3 0.01 0.04 -0.04 -0.04 2.02 1.99 2en0A6 GLN 8 HG2 0.02 -0.06 0.16 -0.04 2.40 2.48 2en0A6 GLN 8 HG3 0.03 0.01 0.06 -0.04 2.39 2.46 2en0A6 GLN 8 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 2en0A6 GLN 8 HE22 0.00 0.02 -0.00 -0.04 7.69 7.67 2en0A6 LYS 9 H 0.01 0.25 -0.04 -0.55 8.42 8.09 2en0A6 LYS 9 HA 0.10 0.21 0.75 -0.75 4.32 4.64 2en0A6 LYS 9 HB2 0.00 0.08 -0.00 -0.04 1.87 1.91 2en0A6 LYS 9 HB3 0.06 -0.07 -0.36 -0.04 1.79 1.38 2en0A6 LYS 9 HG2 0.04 -0.05 -0.28 -0.04 1.46 1.13 2en0A6 LYS 9 HG3 -0.00 0.00 -0.35 -0.04 1.46 1.07 2en0A6 LYS 9 HD2 -0.10 0.07 -0.25 -0.04 1.69 1.37 2en0A6 LYS 9 HD3 -0.08 -0.12 -0.27 -0.04 1.68 1.17 2en0A6 LYS 9 HE2 -0.03 -0.13 -0.07 -0.04 2.99 2.72 2en0A6 LYS 9 HE3 -0.06 0.10 0.01 -0.04 2.99 3.00 2en0A6 PRO 10 HA -0.06 0.10 0.37 -0.51 4.44 4.34 2en0A6 PRO 10 HB2 -0.39 0.02 -0.06 -0.04 2.28 1.81 2en0A6 PRO 10 HB3 -0.13 0.03 0.03 -0.04 2.02 1.91 2en0A6 PRO 10 HG2 -0.49 -0.02 0.03 -0.04 2.03 1.52 2en0A6 PRO 10 HG3 -0.10 0.05 0.03 -0.04 2.03 1.97 2en0A6 PRO 10 HD2 0.19 0.18 0.19 -0.04 3.68 4.19 2en0A6 PRO 10 HD3 0.03 0.15 -0.23 -0.04 3.65 3.56 2en0A6 TYR 11 H 0.16 0.22 -0.14 -0.55 8.29 7.98 2en0A6 TYR 11 HA 0.06 0.07 0.51 -0.75 4.56 4.44 2en0A6 TYR 11 HB2 0.15 0.16 0.27 -0.04 3.06 3.59 2en0A6 TYR 11 HB3 0.07 -0.05 0.08 -0.04 2.98 3.03 2en0A6 TYR 11 HD2 0.04 0.16 -0.05 -0.04 7.15 7.26 2en0A6 TYR 11 HE2 0.02 0.08 -0.03 -0.04 6.85 6.88 2en0A6 VAL 12 H 0.10 0.28 0.24 -0.55 8.24 8.31 2en0A6 VAL 12 HA 0.17 0.18 0.84 -0.75 4.13 4.57 2en0A6 VAL 12 HB 0.05 -0.01 0.03 -0.04 2.12 2.15 2en0A6 VAL 12 HG13 0.05 0.04 -0.25 -0.04 0.97 0.77 2en0A6 VAL 12 HG23 0.03 -0.00 -0.24 -0.04 0.95 0.70 2en0A6 CYS 13 H 0.22 0.69 0.08 -0.55 8.50 8.94 2en0A6 CYS 13 HA 0.17 0.08 0.50 -0.75 4.58 4.57 2en0A6 CYS 13 HB2 0.41 0.29 0.24 -0.04 2.97 3.87 2en0A6 CYS 13 HB3 0.24 -0.55 0.23 -0.04 2.97 2.85 2en0A6 ASN 14 H 0.07 0.14 0.21 -0.55 8.53 8.41 2en0A6 ASN 14 HA 0.03 0.26 0.68 -0.75 4.76 4.97 2en0A6 ASN 14 HB2 0.03 0.02 0.08 -0.04 2.88 2.97 2en0A6 ASN 14 HB3 0.00 0.01 0.00 -0.04 2.79 2.76 2en0A6 ASN 14 HD21 -0.00 -0.02 -0.00 -0.04 7.03 6.97 2en0A6 ASN 14 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 2en0A6 GLU 15 H -0.00 -0.13 -0.05 -0.55 8.60 7.87 2en0A6 GLU 15 HA -0.19 0.25 0.66 -0.75 4.29 4.25 2en0A6 GLU 15 HB2 -0.57 -0.15 0.12 -0.04 2.09 1.45 2en0A6 GLU 15 HB3 -1.55 0.09 -0.04 -0.04 1.99 0.45 2en0A6 GLU 15 HG2 -0.38 0.00 0.02 -0.04 2.34 1.95 2en0A6 GLU 15 HG3 -0.35 0.11 -0.00 -0.04 2.34 2.06 2en0A6 CYS 16 H 0.08 -0.23 -0.03 -0.55 8.50 7.77 2en0A6 CYS 16 HA 0.04 0.32 0.87 -0.75 4.58 5.06 2en0A6 CYS 16 HB2 0.14 0.08 -0.03 -0.04 2.97 3.12 2en0A6 CYS 16 HB3 0.24 0.05 -0.08 -0.04 2.97 3.14 2en0A6 GLY 17 H 0.13 -0.28 0.02 -0.55 8.43 7.75 2en0A6 GLY 17 HA2 0.05 0.37 0.27 -0.51 4.01 4.19 2en0A6 GLY 17 HA3 0.03 0.26 0.86 -0.51 4.01 4.65 2en0A6 LYS 18 H 0.14 -0.18 0.13 -0.55 8.42 7.95 2en0A6 LYS 18 HA -0.14 0.17 0.62 -0.75 4.32 4.22 2en0A6 LYS 18 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.84 2en0A6 LYS 18 HB3 -0.13 -0.05 0.07 -0.04 1.79 1.64 2en0A6 LYS 18 HG2 -0.88 0.12 -0.04 -0.04 1.46 0.62 2en0A6 LYS 18 HG3 -0.26 0.05 0.05 -0.04 1.46 1.25 2en0A6 LYS 18 HD2 -0.08 -0.01 -0.01 -0.04 1.69 1.55 2en0A6 LYS 18 HD3 -0.47 -0.04 -0.02 -0.04 1.68 1.12 2en0A6 LYS 18 HE2 -0.14 0.03 0.01 -0.04 2.99 2.85 2en0A6 LYS 18 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 2en0A6 ALA 19 H -0.25 0.18 0.23 -0.55 8.40 8.02 2en0A6 ALA 19 HA 0.07 0.28 0.87 -0.75 4.34 4.80 2en0A6 ALA 19 HB3 -0.05 0.02 0.02 -0.04 1.41 1.35 2en0A6 PHE 20 H 0.28 0.76 0.20 -0.55 8.34 9.03 2en0A6 PHE 20 HA 0.00 0.10 0.88 -0.75 4.62 4.85 2en0A6 PHE 20 HB2 0.01 0.13 0.18 -0.04 3.15 3.44 2en0A6 PHE 20 HB3 -0.04 -0.16 0.02 -0.04 3.06 2.85 2en0A6 PHE 20 HD2 -0.01 0.08 -0.13 -0.04 7.28 7.18 2en0A6 PHE 20 HE2 -0.14 0.02 -0.06 -0.04 7.38 7.16 2en0A6 PHE 20 HZ -1.27 -0.04 -0.05 -0.04 7.32 5.92 2en0A6 GLY 21 H 0.08 0.19 0.10 -0.55 8.43 8.25 2en0A6 GLY 21 HA2 0.14 0.18 0.49 -0.51 4.01 4.31 2en0A6 GLY 21 HA3 0.08 0.01 0.34 -0.51 4.01 3.93 2en0A6 LEU 22 H 0.10 -0.04 -0.71 -0.55 8.37 7.18 2en0A6 LEU 22 HA -0.09 0.27 0.95 -0.75 4.35 4.72 2en0A6 LEU 22 HB2 -0.03 -0.01 -0.01 -0.04 1.64 1.56 2en0A6 LEU 22 HB3 -0.14 -0.19 -0.01 -0.04 1.64 1.26 2en0A6 LEU 22 HG 0.01 0.07 -0.17 -0.04 1.64 1.50 2en0A6 LEU 22 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 2en0A6 LEU 22 HD23 -0.03 0.02 0.10 -0.04 0.89 0.94 2en0A6 LYS 23 H -0.54 0.18 0.16 -0.55 8.42 7.67 2en0A6 LYS 23 HA -1.57 0.20 0.59 -0.75 4.32 2.78 2en0A6 LYS 23 HB2 -0.51 0.09 0.15 -0.04 1.87 1.56 2en0A6 LYS 23 HB3 -0.25 -0.10 0.22 -0.04 1.79 1.62 2en0A6 LYS 23 HG2 -0.09 -0.02 -0.15 -0.04 1.46 1.16 2en0A6 LYS 23 HG3 0.14 0.04 0.03 -0.04 1.46 1.63 2en0A6 LYS 23 HD2 0.23 0.04 0.02 -0.04 1.69 1.94 2en0A6 LYS 23 HD3 0.02 -0.01 0.02 -0.04 1.68 1.68 2en0A6 LYS 23 HE2 0.10 0.01 -0.02 -0.04 2.99 3.04 2en0A6 LYS 23 HE3 0.07 0.04 -0.01 -0.04 2.99 3.05 2en0A6 SER 24 H -0.21 0.17 0.11 -0.55 8.46 7.98 2en0A6 SER 24 HA -0.12 0.09 0.35 -0.75 4.49 4.06 2en0A6 SER 24 HB2 -0.08 0.08 0.12 -0.04 3.95 4.02 2en0A6 SER 24 HB3 -0.10 -0.03 0.09 -0.04 3.93 3.85 2en0A6 GLN 25 H -0.18 -0.01 -0.65 -0.55 8.47 7.08 2en0A6 GLN 25 HA -0.09 0.08 0.29 -0.75 4.36 3.88 2en0A6 GLN 25 HB2 -0.03 0.11 -0.08 -0.04 2.15 2.11 2en0A6 GLN 25 HB3 0.16 0.06 -0.05 -0.04 2.02 2.16 2en0A6 GLN 25 HG2 -0.04 -0.10 -0.06 -0.04 2.40 2.16 2en0A6 GLN 25 HG3 0.05 -0.00 -0.02 -0.04 2.39 2.38 2en0A6 GLN 25 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 2en0A6 GLN 25 HE22 0.00 0.06 -0.03 -0.04 7.69 7.68 2en0A6 LEU 26 H -0.36 0.43 -0.22 -0.55 8.37 7.67 2en0A6 LEU 26 HA -1.62 0.06 0.50 -0.75 4.35 2.53 2en0A6 LEU 26 HB2 -0.23 0.09 0.06 -0.04 1.64 1.52 2en0A6 LEU 26 HB3 -0.16 0.13 0.16 -0.04 1.64 1.72 2en0A6 LEU 26 HG -0.06 -0.05 -0.30 -0.04 1.64 1.18 2en0A6 LEU 26 HD13 0.14 -0.01 -0.04 -0.04 0.93 0.98 2en0A6 LEU 26 HD23 0.16 0.00 -0.28 -0.04 0.89 0.73 2en0A6 ILE 27 H -0.20 0.43 -0.08 -0.55 8.25 7.84 2en0A6 ILE 27 HA -0.07 0.02 0.35 -0.75 4.18 3.73 2en0A6 ILE 27 HB -0.09 0.08 0.11 -0.04 1.89 1.95 2en0A6 ILE 27 HG12 -0.04 0.01 -0.03 -0.04 1.49 1.38 2en0A6 ILE 27 HG13 -0.12 0.16 -0.19 -0.04 1.21 1.01 2en0A6 ILE 27 HG23 -0.04 0.00 -0.04 -0.04 0.93 0.81 2en0A6 ILE 27 HD13 -0.05 -0.01 -0.07 -0.04 0.88 0.71 2en0A6 ILE 28 H -0.14 0.60 -0.23 -0.55 8.25 7.93 2en0A6 ILE 28 HA -0.06 0.06 0.43 -0.75 4.18 3.86 2en0A6 ILE 28 HB -0.07 0.10 0.04 -0.04 1.89 1.92 2en0A6 ILE 28 HG12 -0.04 -0.02 -0.00 -0.04 1.49 1.39 2en0A6 ILE 28 HG13 -0.07 0.01 0.04 -0.04 1.21 1.14 2en0A6 ILE 28 HG23 -0.03 -0.01 -0.01 -0.04 0.93 0.84 2en0A6 ILE 28 HD13 -0.05 -0.03 -0.12 -0.04 0.88 0.64 2en0A6 HIS 29 H -0.15 0.25 -0.38 -0.55 8.41 7.58 2en0A6 HIS 29 HA -0.07 0.08 0.54 -0.75 4.63 4.43 2en0A6 HIS 29 HB2 -0.14 0.04 0.13 -0.04 3.26 3.25 2en0A6 HIS 29 HB3 -0.53 0.09 0.27 -0.04 3.20 2.99 2en0A6 HIS 29 HD2 0.17 -0.04 -0.06 -0.04 6.97 7.00 2en0A6 HIS 29 HE1 0.12 0.03 -0.02 -0.04 7.75 7.83 2en0A6 GLU 30 H -0.04 0.83 0.10 -0.55 8.60 8.94 2en0A6 GLU 30 HA 0.06 -0.06 0.37 -0.75 4.29 3.91 2en0A6 GLU 30 HB2 -0.00 0.17 0.06 -0.04 2.09 2.28 2en0A6 GLU 30 HB3 0.07 -0.05 0.11 -0.04 1.99 2.08 2en0A6 GLU 30 HG2 0.15 -0.18 0.08 -0.04 2.34 2.36 2en0A6 GLU 30 HG3 0.05 0.26 0.08 -0.04 2.34 2.68 2en0A6 ARG 31 H -0.11 0.20 -1.20 -0.55 8.46 6.79 2en0A6 ARG 31 HA -0.06 -0.00 0.35 -0.75 4.34 3.88 2en0A6 ARG 31 HB2 -0.09 0.28 0.08 -0.04 1.90 2.13 2en0A6 ARG 31 HB3 -0.06 -0.06 0.03 -0.04 1.80 1.67 2en0A6 ARG 31 HG2 -0.04 -0.07 0.03 -0.04 1.67 1.54 2en0A6 ARG 31 HG3 -0.06 0.21 0.12 -0.04 1.67 1.90 2en0A6 ARG 31 HD2 -0.04 -0.08 0.01 -0.04 3.22 3.07 2en0A6 ARG 31 HD3 -0.05 0.12 0.14 -0.04 3.22 3.39 2en0A6 ILE 32 H -0.31 0.74 -0.20 -0.55 8.25 7.93 2en0A6 ILE 32 HA -0.17 0.07 0.31 -0.75 4.18 3.64 2en0A6 ILE 32 HB -0.29 -0.06 0.03 -0.04 1.89 1.53 2en0A6 ILE 32 HG12 -1.00 0.20 0.03 -0.04 1.49 0.68 2en0A6 ILE 32 HG13 -1.43 0.03 -0.34 -0.04 1.21 -0.57 2en0A6 ILE 32 HG23 -0.25 0.02 0.12 -0.04 0.93 0.78 2en0A6 ILE 32 HD13 -0.55 -0.03 -0.06 -0.04 0.88 0.20 2en0A6 HIS 33 H -0.29 0.30 -0.41 -0.55 8.41 7.46 2en0A6 HIS 33 HA -0.03 0.14 0.58 -0.75 4.63 4.56 2en0A6 HIS 33 HB2 -0.03 0.05 0.10 -0.04 3.26 3.34 2en0A6 HIS 33 HB3 -0.02 0.03 -0.01 -0.04 3.20 3.16 2en0A6 HIS 33 HD2 -0.02 0.09 -0.12 -0.04 6.97 6.88 2en0A6 HIS 33 HE1 0.10 -0.13 -0.05 -0.04 7.75 7.63 2en0A6 THR 34 H 0.03 0.40 0.05 -0.55 8.28 8.21 2en0A6 THR 34 HA 0.03 -0.03 0.32 -0.75 4.39 3.96 2en0A6 THR 34 HB -0.00 -0.03 0.04 -0.04 4.32 4.29 2en0A6 THR 34 HG23 0.00 0.02 -0.04 -0.04 1.22 1.17 2en0A6 GLY 35 H -0.02 0.14 -0.83 -0.55 8.43 7.17 2en0A6 GLY 35 HA2 -0.00 0.15 0.95 -0.51 4.01 4.60 2en0A6 GLY 35 HA3 -0.01 -0.09 0.30 -0.51 4.01 3.70 2en0A6 GLU 36 H -0.03 0.18 0.13 -0.55 8.60 8.34 2en0A6 GLU 36 HA -0.01 0.10 0.60 -0.75 4.29 4.23 2en0A6 GLU 36 HB2 -0.00 0.15 -0.06 -0.04 2.09 2.14 2en0A6 GLU 36 HB3 -0.01 -0.09 -0.06 -0.04 1.99 1.79 2en0A6 GLU 36 HG2 -0.00 -0.07 0.01 -0.04 2.34 2.24 2en0A6 GLU 36 HG3 -0.01 0.20 -0.13 -0.04 2.34 2.36 2en0A6 SER 37 H -0.01 0.11 0.19 -0.55 8.46 8.21 2en0A6 SER 37 HA -0.04 0.16 0.88 -0.75 4.49 4.74 2en0A6 SER 37 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.94 2en0A6 SER 37 HB3 -0.03 -0.05 0.11 -0.04 3.93 3.91 2en0A6 GLY 38 H -0.02 0.14 0.19 -0.55 8.43 8.19 2en0A6 GLY 38 HA2 -0.01 0.27 0.93 -0.51 4.01 4.70 2en0A6 GLY 38 HA3 -0.01 0.03 0.24 -0.51 4.01 3.76 2en0A6 PRO 39 HA 0.00 -0.04 0.40 -0.51 4.44 4.29 2en0A6 PRO 39 HB2 0.00 0.07 0.03 -0.04 2.28 2.34 2en0A6 PRO 39 HB3 0.00 0.02 0.05 -0.04 2.02 2.06 2en0A6 PRO 39 HG2 0.00 0.05 0.13 -0.04 2.03 2.17 2en0A6 PRO 39 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 2en0A6 PRO 39 HD2 -0.00 0.11 0.19 -0.04 3.68 3.94 2en0A6 PRO 39 HD3 0.00 0.18 0.16 -0.04 3.65 3.94 2en0A6 SER 40 H 0.00 0.12 0.30 -0.55 8.46 8.33 2en0A6 SER 40 HA 0.00 0.20 0.70 -0.75 4.49 4.64 2en0A6 SER 40 HB2 0.00 -0.13 0.19 -0.04 3.95 3.97 2en0A6 SER 40 HB3 0.00 0.03 0.03 -0.04 3.93 3.95 2en0A6 SER 41 H 0.01 -0.13 0.15 -0.55 8.46 7.94 2en0A6 SER 41 HA 0.00 0.29 0.88 -0.75 4.49 4.91 2en0A6 SER 41 HB2 0.01 -0.10 0.08 -0.04 3.95 3.89 2en0A6 SER 41 HB3 0.01 0.05 -0.01 -0.04 3.93 3.94 2en0A6 GLY 42 H 0.01 -0.06 0.10 -0.55 8.43 7.92 2en0A6 GLY 42 HA2 0.01 0.04 0.17 -0.51 4.01 3.72 2en0A6 GLY 42 HA3 0.01 0.30 0.65 -0.51 4.01 4.45