============================================================================= 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 16 0.840 5.007 7.000 13.032 -99.200 -91.000 HIS 17 0.900 -0.048 6.765 22.240 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cceB1 LYS 3 H 0.00 0.24 0.14 -0.55 8.42 8.24 2cceB1 LYS 3 HA 0.00 0.16 0.62 -0.75 4.32 4.35 2cceB1 GLN 4 H 0.00 0.09 -0.04 -0.55 8.47 7.97 2cceB1 GLN 4 HA 0.00 0.14 0.44 -0.75 4.36 4.19 2cceB1 GLN 4 HB2 0.00 -0.04 0.12 -0.04 2.15 2.19 2cceB1 GLN 4 HB3 0.00 0.07 -0.06 -0.04 2.02 2.00 2cceB1 GLN 4 HG2 0.00 0.06 0.02 -0.04 2.40 2.44 2cceB1 GLN 4 HG3 0.00 0.04 0.03 -0.04 2.39 2.42 2cceB1 GLN 4 HE21 0.00 0.04 -0.01 -0.04 6.97 6.96 2cceB1 GLN 4 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 2cceB1 ILE 5 H 0.00 0.02 -0.32 -0.55 8.25 7.41 2cceB1 ILE 5 HA 0.00 0.09 0.43 -0.75 4.18 3.94 2cceB1 ILE 5 HB 0.00 0.10 0.11 -0.04 1.89 2.06 2cceB1 ILE 5 HG23 0.00 0.02 -0.08 -0.04 0.93 0.83 2cceB1 GLU 6 H 0.00 0.23 -0.35 -0.55 8.60 7.94 2cceB1 ASP 7 H 0.01 0.53 -0.04 -0.55 8.40 8.35 2cceB1 ASP 7 HA 0.01 0.04 0.41 -0.75 4.63 4.33 2cceB1 ASP 7 HB2 0.00 0.08 0.20 -0.04 2.71 2.95 2cceB1 ASP 7 HB3 0.00 -0.01 -0.03 -0.04 2.70 2.62 2cceB1 LYS 8 H 0.01 0.41 -0.31 -0.55 8.42 7.97 2cceB1 LYS 8 HA 0.01 0.03 0.44 -0.75 4.32 4.05 2cceB1 LEU 9 H 0.01 0.68 0.08 -0.55 8.37 8.60 2cceB1 LEU 9 HA 0.01 0.01 0.61 -0.75 4.35 4.23 2cceB1 LEU 9 HB2 0.01 0.10 0.17 -0.04 1.64 1.88 2cceB1 LEU 9 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 2cceB1 LEU 9 HG 0.01 0.06 0.13 -0.04 1.64 1.80 2cceB1 LEU 9 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 2cceB1 LEU 9 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 2cceB1 GLU 10 H 0.02 0.54 -0.25 -0.55 8.60 8.36 2cceB1 GLU 10 HA 0.04 0.03 0.51 -0.75 4.29 4.11 2cceB1 GLU 10 HB2 0.02 0.12 0.19 -0.04 2.09 2.38 2cceB1 GLU 10 HB3 0.02 -0.02 -0.05 -0.04 1.99 1.90 2cceB1 GLU 11 H 0.02 0.50 -0.07 -0.55 8.60 8.50 2cceB1 GLU 11 HA 0.02 0.01 0.46 -0.75 4.29 4.04 2cceB1 GLU 11 HB2 0.01 0.11 0.18 -0.04 2.09 2.35 2cceB1 GLU 11 HB3 0.01 0.06 0.17 -0.04 1.99 2.19 2cceB1 GLU 11 HG2 0.01 -0.04 -0.04 -0.04 2.34 2.23 2cceB1 GLU 11 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 2cceB1 ILE 12 H 0.02 0.70 -0.08 -0.55 8.25 8.34 2cceB1 ILE 12 HA 0.02 0.01 0.44 -0.75 4.18 3.90 2cceB1 ILE 12 HB 0.01 0.08 0.21 -0.04 1.89 2.15 2cceB1 ILE 12 HG12 0.01 -0.03 0.03 -0.04 1.49 1.45 2cceB1 ILE 12 HG13 0.01 0.03 0.06 -0.04 1.21 1.27 2cceB1 ILE 12 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 2cceB1 ILE 12 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 2cceB1 LEU 13 H 0.03 0.60 -0.12 -0.55 8.37 8.33 2cceB1 LEU 13 HA -0.01 0.00 0.39 -0.75 4.35 3.97 2cceB1 LEU 13 HB2 0.05 0.28 0.25 -0.04 1.64 2.18 2cceB1 LEU 13 HB3 0.12 0.03 0.11 -0.04 1.64 1.85 2cceB1 LEU 13 HG 0.02 -0.01 0.06 -0.04 1.64 1.67 2cceB1 LEU 13 HD13 0.15 -0.01 0.00 -0.04 0.93 1.04 2cceB1 LEU 13 HD23 -0.10 -0.02 0.05 -0.04 0.89 0.78 2cceB1 SER 14 H 0.08 0.65 -0.14 -0.55 8.46 8.51 2cceB1 SER 14 HA 0.26 -0.02 0.39 -0.75 4.49 4.37 2cceB1 SER 14 HB2 0.07 -0.02 0.13 -0.04 3.95 4.09 2cceB1 SER 14 HB3 0.06 0.13 0.23 -0.04 3.93 4.31 2cceB1 LYS 15 H 0.06 0.64 -0.07 -0.55 8.42 8.49 2cceB1 LYS 15 HA 0.10 0.00 0.55 -0.75 4.32 4.22 2cceB1 LYS 15 HB2 0.04 0.11 0.18 -0.04 1.87 2.16 2cceB1 LYS 15 HB3 0.05 -0.07 0.03 -0.04 1.79 1.77 2cceB1 LYS 15 HG2 0.03 -0.06 0.07 -0.04 1.46 1.46 2cceB1 LYS 15 HG3 0.03 0.16 0.08 -0.04 1.46 1.69 2cceB1 LYS 15 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.64 2cceB1 LYS 15 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.65 2cceB1 LYS 15 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 2cceB1 LYS 15 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00 2cceB1 LEU 16 H 0.03 0.58 -0.21 -0.55 8.37 8.23 2cceB1 LEU 16 HA -0.01 -0.02 0.58 -0.75 4.35 4.15 2cceB1 LEU 16 HB2 -0.08 0.20 0.24 -0.04 1.64 1.96 2cceB1 LEU 16 HB3 -0.13 -0.07 0.04 -0.04 1.64 1.45 2cceB1 LEU 16 HG -0.02 0.06 0.05 -0.04 1.64 1.69 2cceB1 LEU 16 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.77 2cceB1 LEU 16 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.82 2cceB1 TYR 17 H 0.08 0.53 -0.01 -0.55 8.29 8.35 2cceB1 TYR 17 HA 0.02 0.00 0.55 -0.75 4.56 4.37 2cceB1 TYR 17 HB2 0.04 0.14 0.21 -0.04 3.06 3.40 2cceB1 TYR 17 HB3 0.04 -0.04 -0.00 -0.04 2.98 2.94 2cceB1 TYR 17 HD2 0.01 0.01 -0.04 -0.04 7.15 7.09 2cceB1 TYR 17 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 2cceB1 HIS 18 H 0.23 0.51 -0.12 -0.55 8.41 8.49 2cceB1 HIS 18 HA 0.06 -0.00 0.42 -0.75 4.63 4.36 2cceB1 HIS 18 HB2 0.05 0.03 0.15 -0.04 3.26 3.45 2cceB1 HIS 18 HB3 0.04 0.13 0.20 -0.04 3.20 3.53 2cceB1 HIS 18 HD2 0.02 0.01 -0.05 -0.04 6.97 6.90 2cceB1 HIS 18 HE1 0.01 0.00 0.00 -0.04 7.75 7.72 2cceB1 ILE 19 H 0.06 0.69 0.00 -0.55 8.25 8.45 2cceB1 ILE 19 HA -0.13 -0.02 0.54 -0.75 4.18 3.82 2cceB1 ILE 19 HB -0.01 0.09 0.21 -0.04 1.89 2.14 2cceB1 ILE 19 HG12 0.00 -0.05 0.06 -0.04 1.49 1.46 2cceB1 ILE 19 HG13 0.05 0.04 0.10 -0.04 1.21 1.36 2cceB1 ILE 19 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.75 2cceB1 ILE 19 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.79 2cceB1 SER 20 H -0.02 0.74 -0.07 -0.55 8.46 8.56 2cceB1 SER 20 HA -0.03 -0.02 0.48 -0.75 4.49 4.15 2cceB1 SER 20 HB2 -0.06 0.04 0.16 -0.04 3.95 4.05 2cceB1 SER 20 HB3 -0.00 0.09 0.23 -0.04 3.93 4.21 2cceB1 ASN 21 H -0.00 0.58 -0.14 -0.55 8.53 8.41 2cceB1 ASN 21 HA -0.00 -0.01 0.44 -0.75 4.76 4.44 2cceB1 ASN 21 HB2 -0.01 0.13 0.20 -0.04 2.88 3.16 2cceB1 ASN 21 HB3 0.01 -0.06 0.05 -0.04 2.79 2.75 2cceB1 ASN 21 HD21 0.10 -0.06 -0.03 -0.04 7.03 6.99 2cceB1 ASN 21 HD22 0.10 -0.03 -0.04 -0.04 7.74 7.74 2cceB1 GLU 22 H -0.18 0.62 -0.01 -0.55 8.60 8.49 2cceB1 GLU 22 HA -0.09 0.01 0.52 -0.75 4.29 3.98 2cceB1 GLU 22 HB2 -0.16 0.13 0.25 -0.04 2.09 2.26 2cceB1 GLU 22 HB3 -0.10 -0.05 0.01 -0.04 1.99 1.82 2cceB1 GLU 22 HG2 -0.19 -0.05 0.07 -0.04 2.34 2.13 2cceB1 GLU 22 HG3 -0.68 0.16 0.07 -0.04 2.34 1.85 2cceB1 LEU 23 H -0.06 0.64 -0.08 -0.55 8.37 8.32 2cceB1 LEU 23 HA -0.03 -0.00 0.49 -0.75 4.35 4.06 2cceB1 LEU 23 HB2 -0.03 0.17 0.19 -0.04 1.64 1.93 2cceB1 LEU 23 HB3 -0.02 -0.06 0.02 -0.04 1.64 1.54 2cceB1 LEU 23 HG -0.04 0.06 0.07 -0.04 1.64 1.69 2cceB1 LEU 23 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.81 2cceB1 LEU 23 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 2cceB1 ALA 24 H -0.02 0.56 -0.09 -0.55 8.40 8.30 2cceB1 ALA 24 HA -0.01 -0.00 0.50 -0.75 4.34 4.07 2cceB1 ALA 24 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 2cceB1 ARG 25 H -0.02 0.59 -0.17 -0.55 8.46 8.31 2cceB1 ARG 25 HA -0.01 0.01 0.48 -0.75 4.34 4.07 2cceB1 ARG 25 HB2 -0.01 0.09 0.16 -0.04 1.90 2.09 2cceB1 ARG 25 HB3 -0.02 0.08 0.13 -0.04 1.80 1.95 2cceB1 ARG 25 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.61 2cceB1 ARG 25 HG3 -0.00 -0.02 0.06 -0.04 1.67 1.67 2cceB1 ARG 25 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 2cceB1 ARG 25 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 2cceB1 ILE 26 H -0.02 0.52 -0.09 -0.55 8.25 8.11 2cceB1 ILE 26 HA -0.01 0.02 0.55 -0.75 4.18 3.98 2cceB1 ILE 26 HB -0.02 0.08 0.19 -0.04 1.89 2.11 2cceB1 ILE 26 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.43 2cceB1 ILE 26 HG13 -0.02 0.20 0.13 -0.04 1.21 1.48 2cceB1 ILE 26 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2cceB1 ILE 26 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.75 2cceB1 LYS 27 H -0.01 0.66 -0.06 -0.55 8.42 8.45 2cceB1 LYS 27 HA -0.01 0.01 0.49 -0.75 4.32 4.05 2cceB1 LYS 27 HB2 -0.01 0.05 0.15 -0.04 1.87 2.02 2cceB1 LYS 27 HB3 -0.01 0.09 0.18 -0.04 1.79 2.01 2cceB1 LYS 27 HG2 -0.00 -0.01 -0.09 -0.04 1.46 1.31 2cceB1 LYS 27 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.43 2cceB1 LYS 27 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 2cceB1 LYS 27 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.63 2cceB1 LYS 27 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.91 2cceB1 LYS 27 HE3 -0.00 0.07 0.04 -0.04 2.99 3.06 2cceB1 LYS 28 H -0.00 0.62 -0.13 -0.55 8.42 8.35 2cceB1 LYS 28 HA -0.00 -0.03 0.39 -0.75 4.32 3.93 2cceB1 LYS 28 HB2 -0.00 0.06 0.16 -0.04 1.87 2.04 2cceB1 LYS 28 HB3 -0.00 0.12 0.22 -0.04 1.79 2.08 2cceB1 LYS 28 HG2 0.00 0.00 -0.13 -0.04 1.46 1.29 2cceB1 LYS 28 HG3 0.00 -0.04 0.03 -0.04 1.46 1.40 2cceB1 LYS 28 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 2cceB1 LYS 28 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 2cceB1 LYS 28 HE2 -0.00 0.08 0.09 -0.04 2.99 3.12 2cceB1 LYS 28 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2cceB1 LEU 29 H -0.00 0.68 -0.05 -0.55 8.37 8.45 2cceB1 LEU 29 HA -0.00 -0.01 0.48 -0.75 4.35 4.07 2cceB1 LEU 29 HB2 -0.00 0.05 0.20 -0.04 1.64 1.84 2cceB1 LEU 29 HB3 -0.00 -0.05 0.05 -0.04 1.64 1.60 2cceB1 LEU 29 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.85 2cceB1 LEU 30 H -0.00 0.67 -0.05 -0.55 8.37 8.44 2cceB1 LEU 30 HA -0.00 0.03 0.56 -0.75 4.35 4.18 2cceB1 LEU 30 HB2 -0.00 0.07 0.12 -0.04 1.64 1.79 2cceB1 LEU 30 HB3 -0.00 -0.07 0.05 -0.04 1.64 1.57 2cceB1 LEU 30 HG -0.00 0.12 0.08 -0.04 1.64 1.79 2cceB1 LEU 30 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.81 2cceB1 LEU 30 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 2cceB1 GLY 31 H -0.00 0.50 -0.24 -0.55 8.43 8.14 2cceB1 GLY 31 HA2 -0.00 -0.04 0.42 -0.51 4.01 3.88 2cceB1 GLY 31 HA3 -0.00 -0.01 0.32 -0.51 4.01 3.81 2cceB1 GLU 32 H -0.00 0.48 -0.10 -0.55 8.60 8.43 2cceB1 GLU 32 HA -0.00 0.00 0.35 -0.75 4.29 3.89 2cceB1 GLU 32 HB2 -0.00 0.16 0.11 -0.04 2.09 2.32 2cceB1 GLU 32 HB3 0.00 -0.08 0.07 -0.04 1.99 1.94 2cceB1 GLU 32 HG2 0.00 -0.07 0.02 -0.04 2.34 2.24 2cceB1 GLU 32 HG3 -0.00 0.16 0.09 -0.04 2.34 2.56