============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 11 0.840 6.485 -5.970 -3.118 -99.200 -91.000 HIS 12 0.900 9.652 1.160 -3.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3c3hA1 MET 2 H 0.00 0.15 0.11 -0.55 8.47 8.19 3c3hA1 MET 2 HA 0.00 -0.00 0.22 -0.75 4.52 3.99 3c3hA1 MET 2 HB2 0.00 0.04 0.06 -0.04 2.15 2.21 3c3hA1 MET 2 HB3 0.00 -0.04 0.04 -0.04 2.03 1.99 3c3hA1 MET 2 HG2 0.00 0.03 -0.02 -0.04 2.63 2.60 3c3hA1 MET 2 HG3 0.00 -0.02 -0.12 -0.04 2.56 2.38 3c3hA1 MET 2 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 3c3hA1 LYS 3 H 0.00 0.17 0.07 -0.55 8.42 8.10 3c3hA1 LYS 3 HA 0.00 0.13 0.30 -0.75 4.32 3.99 3c3hA1 LYS 3 HB2 0.00 0.03 0.07 -0.04 1.87 1.93 3c3hA1 LYS 3 HB3 0.00 0.04 0.14 -0.04 1.79 1.93 3c3hA1 ILE 5 H 0.00 0.14 -0.08 -0.55 8.25 7.75 3c3hA1 ILE 5 HA 0.00 -0.05 0.28 -0.75 4.18 3.65 3c3hA1 ILE 5 HB 0.00 0.08 0.07 -0.04 1.89 2.01 3c3hA1 ILE 5 HG12 0.00 0.00 0.03 -0.04 1.49 1.48 3c3hA1 ILE 5 HG13 0.00 -0.02 0.07 -0.04 1.21 1.21 3c3hA1 ILE 5 HG23 0.00 0.00 -0.17 -0.04 0.93 0.72 3c3hA1 ILE 5 HD13 0.00 0.00 0.03 -0.04 0.88 0.87 3c3hA1 GLU 6 H 0.00 0.49 -0.56 -0.55 8.60 7.98 3c3hA1 GLU 6 HA 0.00 0.04 0.24 -0.75 4.29 3.82 3c3hA1 GLU 6 HB2 0.00 0.03 0.06 -0.04 2.09 2.14 3c3hA1 GLU 6 HB3 0.00 0.06 0.12 -0.04 1.99 2.13 3c3hA1 LYS 8 H 0.00 0.15 0.03 -0.55 8.42 8.05 3c3hA1 LYS 8 HA 0.00 -0.10 0.31 -0.75 4.32 3.78 3c3hA1 LYS 8 HB2 0.00 0.10 0.08 -0.04 1.87 2.01 3c3hA1 LYS 8 HB3 -0.00 -0.04 -0.03 -0.04 1.79 1.69 3c3hA1 LYS 8 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.45 3c3hA1 LYS 8 HG3 -0.00 -0.01 0.07 -0.04 1.46 1.48 3c3hA1 LYS 8 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.69 3c3hA1 LYS 8 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 3c3hA1 LYS 8 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 3c3hA1 LYS 8 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 3c3hA1 LEU 9 H 0.00 0.58 -1.11 -0.55 8.37 7.29 3c3hA1 LEU 9 HA 0.00 0.03 0.32 -0.75 4.35 3.95 3c3hA1 LEU 9 HB2 0.00 0.15 0.18 -0.04 1.64 1.93 3c3hA1 LEU 9 HB3 0.01 -0.04 0.13 -0.04 1.64 1.70 3c3hA1 LEU 9 HG 0.00 0.04 -0.07 -0.04 1.64 1.58 3c3hA1 LEU 9 HD13 0.00 -0.02 -0.11 -0.04 0.93 0.77 3c3hA1 LEU 9 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 3c3hA1 GLU 11 H 0.01 0.15 0.01 -0.55 8.60 8.22 3c3hA1 GLU 11 HA 0.01 -0.07 0.31 -0.75 4.29 3.78 3c3hA1 GLU 11 HB2 0.00 0.17 0.08 -0.04 2.09 2.30 3c3hA1 GLU 11 HB3 0.00 -0.04 -0.07 -0.04 1.99 1.84 3c3hA1 GLU 11 HG2 0.00 -0.03 0.07 -0.04 2.34 2.35 3c3hA1 GLU 11 HG3 0.00 0.01 0.09 -0.04 2.34 2.40 3c3hA1 ILE 12 H 0.01 0.56 -1.03 -0.55 8.25 7.24 3c3hA1 ILE 12 HA 0.01 -0.02 0.25 -0.75 4.18 3.66 3c3hA1 ILE 12 HB 0.01 0.22 0.21 -0.04 1.89 2.28 3c3hA1 ILE 12 HG12 -0.00 -0.05 0.02 -0.04 1.49 1.41 3c3hA1 ILE 12 HG13 -0.00 0.03 -0.01 -0.04 1.21 1.19 3c3hA1 ILE 12 HG23 0.01 -0.02 0.11 -0.04 0.93 0.99 3c3hA1 ILE 12 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 3c3hA1 SER 14 H 0.04 0.16 0.01 -0.55 8.46 8.12 3c3hA1 SER 14 HA 0.11 -0.14 0.39 -0.75 4.49 4.10 3c3hA1 SER 14 HB2 0.08 -0.08 0.07 -0.04 3.95 3.98 3c3hA1 SER 14 HB3 0.04 -0.05 0.13 -0.04 3.93 4.02 3c3hA1 LYS 15 H 0.03 0.53 -0.80 -0.55 8.42 7.63 3c3hA1 LYS 15 HA 0.04 0.01 0.38 -0.75 4.32 4.00 3c3hA1 LYS 15 HB2 0.00 0.10 0.19 -0.04 1.87 2.12 3c3hA1 LYS 15 HB3 -0.04 -0.05 0.12 -0.04 1.79 1.79 3c3hA1 LYS 15 HG2 -0.01 0.21 -0.14 -0.04 1.46 1.48 3c3hA1 LYS 15 HG3 -0.04 -0.04 -0.04 -0.04 1.46 1.30 3c3hA1 LYS 15 HD2 -0.14 -0.01 -0.03 -0.04 1.69 1.47 3c3hA1 LYS 15 HD3 -0.05 -0.03 -0.20 -0.04 1.68 1.37 3c3hA1 LYS 15 HE2 -0.02 0.02 -0.10 -0.04 2.99 2.85 3c3hA1 LYS 15 HE3 -0.04 -0.01 -0.07 -0.04 2.99 2.82 3c3hA1 TYR 17 H 0.17 0.16 -0.03 -0.55 8.29 8.04 3c3hA1 TYR 17 HA 0.02 -0.10 0.34 -0.75 4.56 4.06 3c3hA1 TYR 17 HB2 0.02 -0.03 0.09 -0.04 3.06 3.10 3c3hA1 TYR 17 HB3 0.04 0.13 0.10 -0.04 2.98 3.20 3c3hA1 TYR 17 HD2 0.02 0.01 -0.04 -0.04 7.15 7.11 3c3hA1 TYR 17 HE2 -0.00 0.01 -0.06 -0.04 6.85 6.75 3c3hA1 HIS 18 H 0.13 0.65 -0.48 -0.55 8.41 8.17 3c3hA1 HIS 18 HA -0.35 -0.01 0.18 -0.75 4.63 3.70 3c3hA1 HIS 18 HB2 -0.01 0.01 0.09 -0.04 3.26 3.31 3c3hA1 HIS 18 HB3 -0.03 0.14 0.19 -0.04 3.20 3.45 3c3hA1 HIS 18 HD2 -0.01 -0.01 0.03 -0.04 6.97 6.93 3c3hA1 HIS 18 HE1 -0.03 -0.01 0.03 -0.04 7.75 7.70 3c3hA1 GLU 20 H -0.09 0.19 0.11 -0.55 8.60 8.27 3c3hA1 GLU 20 HA -0.04 -0.09 0.34 -0.75 4.29 3.73 3c3hA1 GLU 20 HB2 -0.13 0.15 0.12 -0.04 2.09 2.19 3c3hA1 GLU 20 HB3 0.02 -0.06 -0.07 -0.04 1.99 1.84 3c3hA1 GLU 20 HG2 0.03 -0.01 0.11 -0.04 2.34 2.43 3c3hA1 GLU 20 HG3 0.14 -0.02 0.08 -0.04 2.34 2.49 3c3hA1 ASN 21 H -0.48 0.65 -0.95 -0.55 8.53 7.20 3c3hA1 ASN 21 HA -0.18 0.02 0.47 -0.75 4.76 4.31 3c3hA1 ASN 21 HB2 -0.79 -0.02 -0.01 -0.04 2.88 2.02 3c3hA1 ASN 21 HB3 -0.56 0.17 0.14 -0.04 2.79 2.49 3c3hA1 ASN 21 HD21 -0.33 0.09 0.09 -0.04 7.03 6.84 3c3hA1 ASN 21 HD22 -0.13 -0.03 0.05 -0.04 7.74 7.60 3c3hA1 LEU 23 H -0.06 0.16 0.01 -0.55 8.37 7.94 3c3hA1 LEU 23 HA -0.03 -0.11 0.32 -0.75 4.35 3.78 3c3hA1 LEU 23 HB2 -0.03 -0.04 0.09 -0.04 1.64 1.62 3c3hA1 LEU 23 HB3 -0.04 0.18 0.06 -0.04 1.64 1.80 3c3hA1 LEU 23 HG -0.01 0.02 -0.25 -0.04 1.64 1.35 3c3hA1 LEU 23 HD13 -0.01 -0.03 -0.00 -0.04 0.93 0.84 3c3hA1 LEU 23 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 3c3hA1 ALA 24 H -0.06 0.50 -0.68 -0.55 8.40 7.61 3c3hA1 ALA 24 HA -0.02 0.06 0.32 -0.75 4.34 3.95 3c3hA1 ALA 24 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 3c3hA1 ILE 26 H -0.03 0.14 0.03 -0.55 8.25 7.84 3c3hA1 ILE 26 HA -0.02 -0.09 0.33 -0.75 4.18 3.65 3c3hA1 ILE 26 HB -0.02 0.07 0.10 -0.04 1.89 2.00 3c3hA1 ILE 26 HG12 -0.02 0.03 0.07 -0.04 1.49 1.52 3c3hA1 ILE 26 HG13 -0.01 -0.02 0.03 -0.04 1.21 1.16 3c3hA1 ILE 26 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 3c3hA1 ILE 26 HD13 -0.02 -0.01 0.06 -0.04 0.88 0.87 3c3hA1 LYS 27 H -0.02 0.91 -0.64 -0.55 8.42 8.11 3c3hA1 LYS 27 HA -0.01 -0.04 0.34 -0.75 4.32 3.87 3c3hA1 LYS 27 HB2 -0.01 0.14 0.20 -0.04 1.87 2.15 3c3hA1 LYS 27 HB3 -0.01 0.14 0.20 -0.04 1.79 2.08 3c3hA1 LYS 27 HG2 -0.01 -0.14 -0.08 -0.04 1.46 1.19 3c3hA1 LYS 27 HG3 -0.01 0.03 -0.04 -0.04 1.46 1.40 3c3hA1 LYS 27 HD2 -0.01 -0.01 -0.17 -0.04 1.69 1.46 3c3hA1 LYS 27 HD3 -0.00 0.11 -0.04 -0.04 1.68 1.71 3c3hA1 LYS 27 HE2 -0.00 -0.15 -0.12 -0.04 2.99 2.68 3c3hA1 LYS 27 HE3 -0.01 -0.04 -0.08 -0.04 2.99 2.82 3c3hA1 LEU 29 H -0.01 0.13 0.03 -0.55 8.37 7.97 3c3hA1 LEU 29 HA -0.01 -0.09 0.33 -0.75 4.35 3.84 3c3hA1 LEU 29 HB2 -0.01 0.09 0.10 -0.04 1.64 1.78 3c3hA1 LEU 29 HB3 -0.01 -0.06 0.00 -0.04 1.64 1.54 3c3hA1 LEU 29 HG -0.01 -0.00 0.09 -0.04 1.64 1.68 3c3hA1 LEU 29 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.91 3c3hA1 LEU 29 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.88 3c3hA1 LEU 30 H -0.01 0.57 -0.87 -0.55 8.37 7.52 3c3hA1 LEU 30 HA -0.00 0.05 0.41 -0.75 4.35 4.05 3c3hA1 LEU 30 HB2 -0.01 0.08 0.09 -0.04 1.64 1.76 3c3hA1 LEU 30 HB3 -0.00 -0.07 -0.11 -0.04 1.64 1.42 3c3hA1 LEU 30 HG -0.01 0.03 -0.09 -0.04 1.64 1.53 3c3hA1 LEU 30 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 3c3hA1 LEU 30 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.79 3c3hA1 GLU 32 H -0.00 0.45 0.24 -0.55 8.60 8.74 3c3hA1 GLU 32 HA -0.00 -0.11 0.29 -0.75 4.29 3.72 3c3hA1 GLU 32 HB2 -0.00 0.02 -0.38 -0.04 2.09 1.69 3c3hA1 GLU 32 HB3 -0.00 -0.04 -0.09 -0.04 1.99 1.81 3c3hA1 GLU 32 HG2 -0.00 -0.07 -0.05 -0.04 2.34 2.18 3c3hA1 GLU 32 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 3c3hA1 ARG 33 H -0.00 0.12 0.03 -0.55 8.46 8.06 3c3hA1 ARG 33 HA 0.00 0.17 0.40 -0.75 4.34 4.16 3c3hA1 ARG 33 HB2 0.00 0.02 0.07 -0.04 1.90 1.95 3c3hA1 ARG 33 HB3 0.00 0.02 0.06 -0.04 1.80 1.84