============================================================================= 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. TYR 18 0.840 24.104 1.345 -1.739 -99.200 -91.000 TYR 19 0.840 23.526 -3.173 -1.374 -99.200 -91.000 HIS 24 0.900 36.197 -1.649 -5.111 -99.200 -91.000 TYR 25 0.840 33.184 5.638 1.964 -99.200 -91.000 TYR 34 0.840 45.577 0.168 16.171 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2df0A8 ILE 1 HA 0.07 -0.03 0.18 -0.75 4.18 3.65 2df0A8 ILE 1 HB 0.11 -0.16 0.09 -0.04 1.89 1.89 2df0A8 ILE 1 HG12 0.10 0.02 0.01 -0.04 1.49 1.57 2df0A8 ILE 1 HG13 0.22 -0.03 -0.02 -0.04 1.21 1.34 2df0A8 ILE 1 HG23 0.13 -0.00 -0.05 -0.04 0.93 0.97 2df0A8 ILE 1 HD13 0.14 -0.00 -0.01 -0.04 0.88 0.97 2df0A8 LYS 2 H 0.05 0.12 0.00 -0.55 8.42 8.04 2df0A8 LYS 2 HA 0.03 0.09 0.57 -0.75 4.32 4.26 2df0A8 LYS 2 HB2 0.09 -0.04 -0.38 -0.04 1.87 1.50 2df0A8 LYS 2 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.72 2df0A8 LYS 2 HG2 0.04 0.01 0.14 -0.04 1.46 1.61 2df0A8 LYS 2 HG3 0.08 0.02 0.01 -0.04 1.46 1.53 2df0A8 LYS 2 HD2 0.06 -0.02 -0.02 -0.04 1.69 1.67 2df0A8 LYS 2 HD3 0.00 -0.03 -0.07 -0.04 1.68 1.54 2df0A8 LYS 2 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 2df0A8 LYS 2 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2df0A8 PRO 3 HA -0.02 0.14 0.54 -0.51 4.44 4.59 2df0A8 PRO 3 HB2 -0.03 -0.05 0.17 -0.04 2.28 2.33 2df0A8 PRO 3 HB3 -0.06 0.03 0.09 -0.04 2.02 2.05 2df0A8 PRO 3 HG2 0.01 0.10 -0.12 -0.04 2.03 1.97 2df0A8 PRO 3 HG3 -0.08 0.04 0.03 -0.04 2.03 1.97 2df0A8 PRO 3 HD2 0.05 -0.02 0.09 -0.04 3.68 3.76 2df0A8 PRO 3 HD3 -0.01 0.14 0.10 -0.04 3.65 3.85 2df0A8 GLU 4 H -0.02 0.09 0.12 -0.55 8.60 8.24 2df0A8 GLU 4 HA -0.03 0.09 0.57 -0.75 4.29 4.16 2df0A8 GLU 4 HB2 -0.03 -0.02 0.17 -0.04 2.09 2.17 2df0A8 GLU 4 HB3 -0.04 -0.01 0.09 -0.04 1.99 1.99 2df0A8 GLU 4 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.26 2df0A8 GLU 4 HG3 -0.04 0.02 -0.06 -0.04 2.34 2.21 2df0A8 ALA 5 H -0.05 0.22 0.14 -0.55 8.40 8.17 2df0A8 ALA 5 HA -0.20 0.19 0.93 -0.75 4.34 4.51 2df0A8 ALA 5 HB3 -0.04 0.03 0.01 -0.04 1.41 1.37 2df0A8 PRO 6 HA -0.15 0.13 0.57 -0.51 4.44 4.48 2df0A8 PRO 6 HB2 -0.28 -0.04 -0.22 -0.04 2.28 1.70 2df0A8 PRO 6 HB3 -0.14 0.09 0.12 -0.04 2.02 2.06 2df0A8 PRO 6 HG2 -0.21 0.00 0.04 -0.04 2.03 1.82 2df0A8 PRO 6 HG3 -0.14 0.05 0.00 -0.04 2.03 1.89 2df0A8 PRO 6 HD2 -0.62 0.05 0.22 -0.04 3.68 3.28 2df0A8 PRO 6 HD3 -0.20 0.35 0.05 -0.04 3.65 3.80 2df0A8 GLY 7 H -0.76 0.09 -0.21 -0.55 8.43 7.01 2df0A8 GLY 7 HA2 -0.31 0.07 0.22 -0.51 4.01 3.47 2df0A8 GLY 7 HA3 -0.12 0.09 0.22 -0.51 4.01 3.69 2df0A8 GLU 8 H 0.01 0.23 0.17 -0.55 8.60 8.46 2df0A8 GLU 8 HA 0.27 0.08 0.37 -0.75 4.29 4.26 2df0A8 GLU 8 HB2 0.07 0.03 0.12 -0.04 2.09 2.27 2df0A8 GLU 8 HB3 0.09 0.02 0.16 -0.04 1.99 2.22 2df0A8 GLU 8 HG2 0.11 0.02 0.03 -0.04 2.34 2.46 2df0A8 GLU 8 HG3 0.23 0.00 0.01 -0.04 2.34 2.55 2df0A8 ASP 9 H -0.06 0.31 -0.94 -0.55 8.40 7.16 2df0A8 ASP 9 HA 0.02 0.16 0.65 -0.75 4.63 4.71 2df0A8 ASP 9 HB2 0.00 0.03 -0.18 -0.04 2.71 2.52 2df0A8 ASP 9 HB3 -0.03 0.06 0.15 -0.04 2.70 2.85 2df0A8 ALA 10 H 0.01 0.21 -0.15 -0.55 8.40 7.92 2df0A8 ALA 10 HA -0.05 0.21 0.72 -0.75 4.34 4.46 2df0A8 ALA 10 HB3 -0.08 -0.02 -0.04 -0.04 1.41 1.23 2df0A8 SER 11 H -0.01 0.22 -0.12 -0.55 8.46 8.01 2df0A8 SER 11 HA 0.00 0.14 0.29 -0.75 4.49 4.17 2df0A8 SER 11 HB2 0.02 -0.12 0.24 -0.04 3.95 4.05 2df0A8 SER 11 HB3 0.01 0.10 0.17 -0.04 3.93 4.17 2df0A8 PRO 12 HA 0.03 0.15 0.50 -0.51 4.44 4.61 2df0A8 PRO 12 HB2 0.02 0.05 0.10 -0.04 2.28 2.41 2df0A8 PRO 12 HB3 0.02 0.05 0.13 -0.04 2.02 2.17 2df0A8 PRO 12 HG2 0.02 0.05 0.02 -0.04 2.03 2.07 2df0A8 PRO 12 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 2df0A8 PRO 12 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 2df0A8 PRO 12 HD3 0.01 0.14 0.15 -0.04 3.65 3.91 2df0A8 GLU 13 H 0.04 -0.01 -0.55 -0.55 8.60 7.53 2df0A8 GLU 13 HA 0.07 0.05 0.56 -0.75 4.29 4.21 2df0A8 GLU 13 HB2 0.03 0.17 -0.62 -0.04 2.09 1.63 2df0A8 GLU 13 HB3 0.03 0.00 -0.06 -0.04 1.99 1.92 2df0A8 GLU 13 HG2 0.03 0.00 0.06 -0.04 2.34 2.39 2df0A8 GLU 13 HG3 0.05 -0.11 0.15 -0.04 2.34 2.39 2df0A8 GLU 14 H 0.05 0.54 0.29 -0.55 8.60 8.93 2df0A8 GLU 14 HA 0.05 0.22 1.00 -0.75 4.29 4.81 2df0A8 GLU 14 HB2 0.01 0.15 -0.00 -0.04 2.09 2.21 2df0A8 GLU 14 HB3 0.02 -0.01 0.12 -0.04 1.99 2.08 2df0A8 GLU 14 HG2 0.02 -0.11 -0.15 -0.04 2.34 2.06 2df0A8 GLU 14 HG3 0.01 0.01 -0.05 -0.04 2.34 2.27 2df0A8 LEU 15 H 0.09 0.14 0.11 -0.55 8.37 8.16 2df0A8 LEU 15 HA 0.08 0.13 0.45 -0.75 4.35 4.25 2df0A8 LEU 15 HB2 0.25 0.11 -0.01 -0.04 1.64 1.95 2df0A8 LEU 15 HB3 0.02 -0.02 0.02 -0.04 1.64 1.63 2df0A8 LEU 15 HG 0.13 -0.14 0.04 -0.04 1.64 1.62 2df0A8 LEU 15 HD13 0.34 0.04 -0.14 -0.04 0.93 1.12 2df0A8 LEU 15 HD23 0.11 -0.22 -0.20 -0.04 0.89 0.54 2df0A8 ASN 16 H 0.19 0.13 -0.31 -0.55 8.53 7.98 2df0A8 ASN 16 HA 0.45 0.12 0.29 -0.75 4.76 4.86 2df0A8 ASN 16 HB2 0.10 0.06 -0.06 -0.04 2.88 2.94 2df0A8 ASN 16 HB3 0.11 0.07 0.06 -0.04 2.79 2.99 2df0A8 ASN 16 HD21 0.07 0.43 0.01 -0.04 7.03 7.49 2df0A8 ASN 16 HD22 0.08 -0.03 -0.07 -0.04 7.74 7.68 2df0A8 ARG 17 H 0.12 0.22 -0.32 -0.55 8.46 7.92 2df0A8 ARG 17 HA 0.09 0.11 0.70 -0.75 4.34 4.48 2df0A8 ARG 17 HB2 0.06 0.07 -0.02 -0.04 1.90 1.97 2df0A8 ARG 17 HB3 0.06 0.02 0.11 -0.04 1.80 1.95 2df0A8 ARG 17 HG2 0.07 -0.07 -0.01 -0.04 1.67 1.62 2df0A8 ARG 17 HG3 0.06 0.11 0.04 -0.04 1.67 1.84 2df0A8 ARG 17 HD2 0.04 -0.01 0.02 -0.04 3.22 3.23 2df0A8 ARG 17 HD3 0.04 0.02 0.02 -0.04 3.22 3.26 2df0A8 TYR 18 H 0.16 0.19 -0.49 -0.55 8.29 7.60 2df0A8 TYR 18 HA -0.03 0.09 0.76 -0.75 4.56 4.62 2df0A8 TYR 18 HB2 -0.10 0.00 0.15 -0.04 3.06 3.08 2df0A8 TYR 18 HB3 -0.15 0.03 0.31 -0.04 2.98 3.13 2df0A8 TYR 18 HD2 -0.54 0.05 0.07 -0.04 7.15 6.70 2df0A8 TYR 18 HE2 -0.61 0.03 -0.07 -0.04 6.85 6.16 2df0A8 TYR 19 H -0.08 0.66 0.02 -0.55 8.29 8.34 2df0A8 TYR 19 HA -0.58 0.05 0.37 -0.75 4.56 3.64 2df0A8 TYR 19 HB2 -0.05 0.17 0.17 -0.04 3.06 3.31 2df0A8 TYR 19 HB3 -0.11 -0.01 0.03 -0.04 2.98 2.85 2df0A8 TYR 19 HD2 -0.02 -0.07 -0.23 -0.04 7.15 6.79 2df0A8 TYR 19 HE2 0.14 -0.04 -0.13 -0.04 6.85 6.78 2df0A8 ALA 20 H 0.05 0.11 -0.54 -0.55 8.40 7.48 2df0A8 ALA 20 HA 0.05 0.12 0.45 -0.75 4.34 4.20 2df0A8 ALA 20 HB3 0.10 0.02 0.11 -0.04 1.41 1.60 2df0A8 SER 21 H 0.06 0.70 0.07 -0.55 8.46 8.74 2df0A8 SER 21 HA 0.13 0.04 0.51 -0.75 4.49 4.42 2df0A8 SER 21 HB2 0.04 -0.04 0.12 -0.04 3.95 4.03 2df0A8 SER 21 HB3 0.04 0.04 0.22 -0.04 3.93 4.19 2df0A8 LEU 22 H -0.02 0.50 -0.26 -0.55 8.37 8.04 2df0A8 LEU 22 HA 0.16 0.03 0.53 -0.75 4.35 4.32 2df0A8 LEU 22 HB2 -0.10 0.02 0.12 -0.04 1.64 1.65 2df0A8 LEU 22 HB3 -0.25 0.08 0.08 -0.04 1.64 1.52 2df0A8 LEU 22 HG 0.12 -0.06 -0.08 -0.04 1.64 1.58 2df0A8 LEU 22 HD13 0.21 -0.01 0.01 -0.04 0.93 1.09 2df0A8 LEU 22 HD23 -0.09 0.00 -0.06 -0.04 0.89 0.69 2df0A8 ARG 23 H 0.00 0.23 -0.52 -0.55 8.46 7.62 2df0A8 ARG 23 HA -0.03 0.02 0.55 -0.75 4.34 4.12 2df0A8 ARG 23 HB2 -0.02 0.36 0.28 -0.04 1.90 2.47 2df0A8 ARG 23 HB3 -0.05 0.03 0.16 -0.04 1.80 1.90 2df0A8 ARG 23 HG2 -0.09 -0.09 0.11 -0.04 1.67 1.57 2df0A8 ARG 23 HG3 -0.05 -0.01 0.07 -0.04 1.67 1.64 2df0A8 ARG 23 HD2 -0.06 -0.01 -0.00 -0.04 3.22 3.11 2df0A8 ARG 23 HD3 -0.09 0.01 -0.02 -0.04 3.22 3.08 2df0A8 HIS 24 H 0.14 0.48 -0.31 -0.55 8.41 8.18 2df0A8 HIS 24 HA 0.01 0.07 0.66 -0.75 4.63 4.61 2df0A8 HIS 24 HB2 0.04 0.12 0.23 -0.04 3.26 3.61 2df0A8 HIS 24 HB3 0.04 -0.03 -0.00 -0.04 3.20 3.17 2df0A8 HIS 24 HD2 0.02 0.06 -0.16 -0.04 6.97 6.84 2df0A8 HIS 24 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 2df0A8 TYR 25 H 0.23 0.47 -0.13 -0.55 8.29 8.31 2df0A8 TYR 25 HA 0.04 0.02 0.54 -0.75 4.56 4.41 2df0A8 TYR 25 HB2 0.03 -0.02 0.14 -0.04 3.06 3.17 2df0A8 TYR 25 HB3 0.02 0.11 0.28 -0.04 2.98 3.35 2df0A8 TYR 25 HD2 0.01 0.01 0.06 -0.04 7.15 7.19 2df0A8 TYR 25 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 2df0A8 LEU 26 H -0.04 0.67 -0.12 -0.55 8.37 8.33 2df0A8 LEU 26 HA -0.41 0.00 0.43 -0.75 4.35 3.62 2df0A8 LEU 26 HB2 -0.09 0.06 0.19 -0.04 1.64 1.77 2df0A8 LEU 26 HB3 -0.11 -0.03 -0.02 -0.04 1.64 1.44 2df0A8 LEU 26 HG -0.06 0.24 0.05 -0.04 1.64 1.82 2df0A8 LEU 26 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 2df0A8 LEU 26 HD23 -0.15 -0.02 -0.03 -0.04 0.89 0.65 2df0A8 ASN 27 H -0.08 0.67 -0.22 -0.55 8.53 8.35 2df0A8 ASN 27 HA -0.07 -0.02 0.40 -0.75 4.76 4.33 2df0A8 ASN 27 HB2 -0.11 -0.05 0.15 -0.04 2.88 2.84 2df0A8 ASN 27 HB3 -0.06 0.06 0.30 -0.04 2.79 3.05 2df0A8 ASN 27 HD21 -0.05 -0.02 0.04 -0.04 7.03 6.97 2df0A8 ASN 27 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.61 2df0A8 LEU 28 H -0.02 0.38 -0.45 -0.55 8.37 7.73 2df0A8 LEU 28 HA -0.00 0.09 0.68 -0.75 4.35 4.37 2df0A8 LEU 28 HB2 0.05 0.00 0.10 -0.04 1.64 1.75 2df0A8 LEU 28 HB3 0.04 0.06 0.21 -0.04 1.64 1.91 2df0A8 LEU 28 HG 0.02 -0.05 -0.23 -0.04 1.64 1.34 2df0A8 LEU 28 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 2df0A8 LEU 28 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 2df0A8 VAL 29 H -0.15 0.80 0.17 -0.55 8.24 8.50 2df0A8 VAL 29 HA -0.05 -0.02 0.31 -0.75 4.13 3.62 2df0A8 VAL 29 HB -0.50 0.07 0.14 -0.04 2.12 1.79 2df0A8 VAL 29 HG13 -0.48 0.02 -0.04 -0.04 0.97 0.42 2df0A8 VAL 29 HG23 -0.06 -0.02 0.05 -0.04 0.95 0.88 2df0A8 THR 30 H -0.10 0.55 -0.56 -0.55 8.28 7.62 2df0A8 THR 30 HA -0.05 0.02 0.51 -0.75 4.39 4.13 2df0A8 THR 30 HB -0.06 0.03 0.06 -0.04 4.32 4.30 2df0A8 THR 30 HG23 -0.04 0.03 -0.14 -0.04 1.22 1.02 2df0A8 ARG 31 H -0.03 0.56 -0.47 -0.55 8.46 7.97 2df0A8 ARG 31 HA -0.00 0.01 0.48 -0.75 4.34 4.07 2df0A8 ARG 31 HB2 -0.01 0.20 0.15 -0.04 1.90 2.20 2df0A8 ARG 31 HB3 -0.01 -0.05 0.04 -0.04 1.80 1.74 2df0A8 ARG 31 HG2 -0.00 -0.03 -0.09 -0.04 1.67 1.50 2df0A8 ARG 31 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.60 2df0A8 ARG 31 HD2 0.00 0.05 0.05 -0.04 3.22 3.29 2df0A8 ARG 31 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.14 2df0A8 GLN 32 H -0.01 0.41 -0.27 -0.55 8.47 8.05 2df0A8 GLN 32 HA -0.02 0.14 0.50 -0.75 4.36 4.23 2df0A8 GLN 32 HB2 -0.01 -0.01 0.11 -0.04 2.15 2.20 2df0A8 GLN 32 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.97 2df0A8 GLN 32 HG2 -0.00 -0.04 0.05 -0.04 2.40 2.37 2df0A8 GLN 32 HG3 -0.01 0.18 0.09 -0.04 2.39 2.61 2df0A8 GLN 32 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 2df0A8 GLN 32 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2df0A8 ARG 33 H 0.01 0.46 -0.57 -0.55 8.46 7.81 2df0A8 ARG 33 HA 0.03 0.02 0.46 -0.75 4.34 4.10 2df0A8 ARG 33 HB2 0.02 0.44 0.21 -0.04 1.90 2.52 2df0A8 ARG 33 HB3 0.05 -0.06 -0.07 -0.04 1.80 1.68 2df0A8 ARG 33 HG2 0.00 -0.03 0.04 -0.04 1.67 1.65 2df0A8 ARG 33 HG3 0.02 -0.03 0.07 -0.04 1.67 1.69 2df0A8 ARG 33 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.18 2df0A8 ARG 33 HD3 -0.02 -0.03 0.08 -0.04 3.22 3.21 2df0A8 TYR 34 H 0.08 0.19 -0.35 -0.55 8.29 7.66 2df0A8 TYR 34 HA -0.01 0.14 -0.03 -0.75 4.56 3.90 2df0A8 TYR 34 HB2 -0.01 0.18 -0.03 -0.04 3.06 3.17 2df0A8 TYR 34 HB3 -0.01 -0.03 -0.03 -0.04 2.98 2.87 2df0A8 TYR 34 HD2 -0.00 0.05 0.05 -0.04 7.15 7.20 2df0A8 TYR 34 HE2 -0.00 -0.02 0.02 -0.04 6.85 6.80