============================================================================= 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 22.923 1.662 -0.659 -99.200 -91.000 TYR 19 0.840 23.002 -3.543 -0.062 -99.200 -91.000 HIS 24 0.900 35.768 0.704 -5.229 -99.200 -91.000 TYR 25 0.840 32.294 5.340 2.944 -99.200 -91.000 TYR 34 0.840 46.879 1.367 2.994 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2df0A12 ILE 1 HA 0.01 -0.07 0.17 -0.75 4.18 3.53 2df0A12 ILE 1 HB 0.04 -0.01 0.02 -0.04 1.89 1.90 2df0A12 ILE 1 HG12 0.03 -0.01 -0.17 -0.04 1.49 1.30 2df0A12 ILE 1 HG13 0.01 -0.05 -0.02 -0.04 1.21 1.11 2df0A12 ILE 1 HG23 0.05 -0.00 -0.08 -0.04 0.93 0.86 2df0A12 ILE 1 HD13 0.12 0.00 -0.04 -0.04 0.88 0.93 2df0A12 LYS 2 H -0.01 0.13 -0.06 -0.55 8.42 7.92 2df0A12 LYS 2 HA 0.03 0.11 0.51 -0.75 4.32 4.22 2df0A12 LYS 2 HB2 0.03 0.09 -0.34 -0.04 1.87 1.61 2df0A12 LYS 2 HB3 0.01 -0.06 -0.03 -0.04 1.79 1.68 2df0A12 LYS 2 HG2 0.04 -0.08 -0.08 -0.04 1.46 1.30 2df0A12 LYS 2 HG3 0.09 0.10 -0.29 -0.04 1.46 1.32 2df0A12 LYS 2 HD2 0.22 -0.04 0.03 -0.04 1.69 1.87 2df0A12 LYS 2 HD3 0.09 0.22 0.15 -0.04 1.68 2.09 2df0A12 LYS 2 HE2 0.06 -0.00 0.00 -0.04 2.99 3.02 2df0A12 LYS 2 HE3 0.04 -0.04 0.00 -0.04 2.99 2.95 2df0A12 PRO 3 HA -0.20 0.08 0.46 -0.51 4.44 4.27 2df0A12 PRO 3 HB2 -0.20 -0.05 0.11 -0.04 2.28 2.09 2df0A12 PRO 3 HB3 -0.35 0.04 0.06 -0.04 2.02 1.73 2df0A12 PRO 3 HG2 -0.24 0.05 0.08 -0.04 2.03 1.88 2df0A12 PRO 3 HG3 -0.22 0.05 0.03 -0.04 2.03 1.84 2df0A12 PRO 3 HD2 -0.08 0.14 0.14 -0.04 3.68 3.83 2df0A12 PRO 3 HD3 -0.05 0.16 0.02 -0.04 3.65 3.74 2df0A12 GLU 4 H -0.03 0.14 0.03 -0.55 8.60 8.20 2df0A12 GLU 4 HA 0.02 0.17 0.84 -0.75 4.29 4.57 2df0A12 GLU 4 HB2 0.33 0.01 -0.05 -0.04 2.09 2.34 2df0A12 GLU 4 HB3 0.09 -0.01 -0.03 -0.04 1.99 1.99 2df0A12 GLU 4 HG2 -0.05 -0.01 -0.04 -0.04 2.34 2.20 2df0A12 GLU 4 HG3 0.03 0.02 -0.02 -0.04 2.34 2.32 2df0A12 ALA 5 H 0.02 0.14 0.07 -0.55 8.40 8.08 2df0A12 ALA 5 HA 0.02 0.12 0.39 -0.75 4.34 4.12 2df0A12 ALA 5 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 2df0A12 PRO 6 HA -0.09 0.06 0.48 -0.51 4.44 4.37 2df0A12 PRO 6 HB2 -0.06 -0.03 0.14 -0.04 2.28 2.28 2df0A12 PRO 6 HB3 -0.05 0.07 0.08 -0.04 2.02 2.08 2df0A12 PRO 6 HG2 -0.02 0.04 0.06 -0.04 2.03 2.07 2df0A12 PRO 6 HG3 -0.02 0.07 0.05 -0.04 2.03 2.08 2df0A12 PRO 6 HD2 0.01 0.09 -0.03 -0.04 3.68 3.71 2df0A12 PRO 6 HD3 -0.01 0.06 0.16 -0.04 3.65 3.83 2df0A12 GLY 7 H -0.25 0.32 0.18 -0.55 8.43 8.13 2df0A12 GLY 7 HA2 -0.95 0.14 0.77 -0.51 4.01 3.46 2df0A12 GLY 7 HA3 -1.74 0.16 0.15 -0.51 4.01 2.06 2df0A12 GLU 8 H -0.23 0.00 0.13 -0.55 8.60 7.96 2df0A12 GLU 8 HA -0.13 0.26 0.89 -0.75 4.29 4.56 2df0A12 GLU 8 HB2 -0.06 0.02 -0.01 -0.04 2.09 2.00 2df0A12 GLU 8 HB3 -0.06 0.07 0.10 -0.04 1.99 2.06 2df0A12 GLU 8 HG2 -0.10 -0.10 0.14 -0.04 2.34 2.24 2df0A12 GLU 8 HG3 -0.05 0.05 0.04 -0.04 2.34 2.33 2df0A12 ASP 9 H -0.15 -0.05 -0.23 -0.55 8.40 7.42 2df0A12 ASP 9 HA -0.06 0.11 0.41 -0.75 4.63 4.34 2df0A12 ASP 9 HB2 -0.04 0.18 -0.01 -0.04 2.71 2.80 2df0A12 ASP 9 HB3 -0.05 -0.04 -0.02 -0.04 2.70 2.55 2df0A12 ALA 10 H -0.08 0.23 -0.15 -0.55 8.40 7.84 2df0A12 ALA 10 HA -0.06 0.23 0.93 -0.75 4.34 4.68 2df0A12 ALA 10 HB3 -0.10 0.03 -0.16 -0.04 1.41 1.14 2df0A12 SER 11 H -0.03 0.26 0.02 -0.55 8.46 8.16 2df0A12 SER 11 HA -0.02 0.07 0.17 -0.75 4.49 3.96 2df0A12 SER 11 HB2 -0.01 0.05 0.14 -0.04 3.95 4.08 2df0A12 SER 11 HB3 -0.01 0.04 0.04 -0.04 3.93 3.95 2df0A12 PRO 12 HA -0.00 0.15 0.32 -0.51 4.44 4.40 2df0A12 PRO 12 HB2 -0.00 0.02 0.12 -0.04 2.28 2.38 2df0A12 PRO 12 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 2df0A12 PRO 12 HG2 -0.01 0.07 0.03 -0.04 2.03 2.09 2df0A12 PRO 12 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 2df0A12 PRO 12 HD2 -0.02 0.02 -0.17 -0.04 3.68 3.47 2df0A12 PRO 12 HD3 -0.02 0.06 0.13 -0.04 3.65 3.79 2df0A12 GLU 13 H -0.00 0.58 -0.79 -0.55 8.60 7.84 2df0A12 GLU 13 HA 0.01 0.03 0.36 -0.75 4.29 3.94 2df0A12 GLU 13 HB2 0.01 0.22 -0.26 -0.04 2.09 2.02 2df0A12 GLU 13 HB3 0.02 -0.08 0.28 -0.04 1.99 2.18 2df0A12 GLU 13 HG2 0.02 -0.01 0.11 -0.04 2.34 2.42 2df0A12 GLU 13 HG3 0.01 0.05 -0.01 -0.04 2.34 2.35 2df0A12 GLU 14 H -0.01 0.16 -0.55 -0.55 8.60 7.66 2df0A12 GLU 14 HA 0.01 0.12 0.40 -0.75 4.29 4.06 2df0A12 GLU 14 HB2 -0.02 -0.08 -0.10 -0.04 2.09 1.84 2df0A12 GLU 14 HB3 -0.01 0.09 -0.06 -0.04 1.99 1.97 2df0A12 GLU 14 HG2 -0.01 0.05 -0.10 -0.04 2.34 2.24 2df0A12 GLU 14 HG3 -0.01 0.02 -0.03 -0.04 2.34 2.28 2df0A12 LEU 15 H -0.02 0.16 -0.42 -0.55 8.37 7.55 2df0A12 LEU 15 HA -0.18 0.17 0.47 -0.75 4.35 4.05 2df0A12 LEU 15 HB2 -0.09 -0.14 0.02 -0.04 1.64 1.39 2df0A12 LEU 15 HB3 0.01 -0.01 0.04 -0.04 1.64 1.65 2df0A12 LEU 15 HG -0.08 -0.01 -0.12 -0.04 1.64 1.40 2df0A12 LEU 15 HD13 -0.12 0.05 -0.15 -0.04 0.93 0.67 2df0A12 LEU 15 HD23 0.18 0.01 -0.09 -0.04 0.89 0.96 2df0A12 ASN 16 H 0.06 0.23 -0.20 -0.55 8.53 8.07 2df0A12 ASN 16 HA 0.31 0.10 0.46 -0.75 4.76 4.87 2df0A12 ASN 16 HB2 0.07 0.09 0.21 -0.04 2.88 3.22 2df0A12 ASN 16 HB3 0.08 0.04 0.03 -0.04 2.79 2.90 2df0A12 ASN 16 HD21 0.10 -0.05 0.05 -0.04 7.03 7.09 2df0A12 ASN 16 HD22 0.08 0.03 0.03 -0.04 7.74 7.84 2df0A12 ARG 17 H 0.05 0.34 -0.22 -0.55 8.46 8.07 2df0A12 ARG 17 HA 0.05 0.05 0.51 -0.75 4.34 4.19 2df0A12 ARG 17 HB2 0.01 0.08 0.02 -0.04 1.90 1.98 2df0A12 ARG 17 HB3 0.01 -0.00 0.12 -0.04 1.80 1.88 2df0A12 ARG 17 HG2 0.03 -0.02 0.11 -0.04 1.67 1.75 2df0A12 ARG 17 HG3 0.01 0.02 0.02 -0.04 1.67 1.67 2df0A12 ARG 17 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.15 2df0A12 ARG 17 HD3 0.01 0.05 -0.01 -0.04 3.22 3.23 2df0A12 TYR 18 H 0.04 0.17 -1.02 -0.55 8.29 6.93 2df0A12 TYR 18 HA -0.10 0.08 0.75 -0.75 4.56 4.53 2df0A12 TYR 18 HB2 -0.18 0.10 0.14 -0.04 3.06 3.07 2df0A12 TYR 18 HB3 -0.43 0.24 0.35 -0.04 2.98 3.10 2df0A12 TYR 18 HD2 -0.72 0.01 -0.08 -0.04 7.15 6.31 2df0A12 TYR 18 HE2 -0.08 0.18 -0.03 -0.04 6.85 6.88 2df0A12 TYR 19 H -0.10 0.48 0.04 -0.55 8.29 8.17 2df0A12 TYR 19 HA -0.09 0.12 0.67 -0.75 4.56 4.50 2df0A12 TYR 19 HB2 0.06 0.11 0.13 -0.04 3.06 3.32 2df0A12 TYR 19 HB3 0.04 -0.02 0.13 -0.04 2.98 3.09 2df0A12 TYR 19 HD2 0.10 -0.03 0.06 -0.04 7.15 7.24 2df0A12 TYR 19 HE2 0.15 -0.04 -0.05 -0.04 6.85 6.86 2df0A12 ALA 20 H 0.09 0.19 -0.29 -0.55 8.40 7.84 2df0A12 ALA 20 HA 0.09 0.14 0.58 -0.75 4.34 4.39 2df0A12 ALA 20 HB3 0.06 0.09 0.07 -0.04 1.41 1.59 2df0A12 SER 21 H 0.01 0.56 -0.17 -0.55 8.46 8.31 2df0A12 SER 21 HA 0.05 0.07 0.67 -0.75 4.49 4.52 2df0A12 SER 21 HB2 -0.01 -0.04 0.10 -0.04 3.95 3.95 2df0A12 SER 21 HB3 -0.02 0.11 0.22 -0.04 3.93 4.19 2df0A12 LEU 22 H -0.06 0.30 -0.48 -0.55 8.37 7.58 2df0A12 LEU 22 HA 0.09 0.05 0.55 -0.75 4.35 4.28 2df0A12 LEU 22 HB2 -0.20 0.38 0.34 -0.04 1.64 2.13 2df0A12 LEU 22 HB3 0.02 0.06 -0.00 -0.04 1.64 1.68 2df0A12 LEU 22 HG -0.18 -0.06 0.09 -0.04 1.64 1.45 2df0A12 LEU 22 HD13 -0.26 0.01 0.01 -0.04 0.93 0.65 2df0A12 LEU 22 HD23 0.17 -0.01 -0.00 -0.04 0.89 1.01 2df0A12 ARG 23 H 0.07 0.31 -0.43 -0.55 8.46 7.85 2df0A12 ARG 23 HA 0.04 0.04 0.53 -0.75 4.34 4.20 2df0A12 ARG 23 HB2 0.05 0.01 0.15 -0.04 1.90 2.06 2df0A12 ARG 23 HB3 0.08 0.03 0.31 -0.04 1.80 2.17 2df0A12 ARG 23 HG2 0.08 0.04 -0.11 -0.04 1.67 1.64 2df0A12 ARG 23 HG3 0.04 -0.09 -0.20 -0.04 1.67 1.37 2df0A12 ARG 23 HD2 0.04 -0.00 0.01 -0.04 3.22 3.23 2df0A12 ARG 23 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 2df0A12 HIS 24 H 0.17 0.58 -0.23 -0.55 8.41 8.39 2df0A12 HIS 24 HA 0.03 0.02 0.49 -0.75 4.63 4.42 2df0A12 HIS 24 HB2 0.03 0.14 0.23 -0.04 3.26 3.63 2df0A12 HIS 24 HB3 0.05 0.10 0.06 -0.04 3.20 3.36 2df0A12 HIS 24 HD2 0.03 0.01 -0.06 -0.04 6.97 6.91 2df0A12 HIS 24 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.71 2df0A12 TYR 25 H 0.22 0.46 -0.40 -0.55 8.29 8.02 2df0A12 TYR 25 HA 0.02 0.02 0.49 -0.75 4.56 4.33 2df0A12 TYR 25 HB2 0.01 -0.01 0.12 -0.04 3.06 3.13 2df0A12 TYR 25 HB3 -0.01 0.13 0.27 -0.04 2.98 3.32 2df0A12 TYR 25 HD2 -0.01 0.01 0.05 -0.04 7.15 7.15 2df0A12 TYR 25 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.77 2df0A12 LEU 26 H -0.01 0.53 -0.18 -0.55 8.37 8.16 2df0A12 LEU 26 HA -0.33 0.01 0.47 -0.75 4.35 3.74 2df0A12 LEU 26 HB2 -0.04 0.12 0.24 -0.04 1.64 1.92 2df0A12 LEU 26 HB3 -0.09 -0.03 0.00 -0.04 1.64 1.49 2df0A12 LEU 26 HG -0.05 0.21 0.08 -0.04 1.64 1.84 2df0A12 LEU 26 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 2df0A12 LEU 26 HD23 -0.12 -0.02 -0.00 -0.04 0.89 0.71 2df0A12 ASN 27 H -0.06 0.84 -0.00 -0.55 8.53 8.76 2df0A12 ASN 27 HA -0.06 -0.00 0.37 -0.75 4.76 4.31 2df0A12 ASN 27 HB2 -0.10 0.14 0.21 -0.04 2.88 3.09 2df0A12 ASN 27 HB3 -0.20 0.04 -0.00 -0.04 2.79 2.59 2df0A12 ASN 27 HD21 -0.14 0.01 -0.03 -0.04 7.03 6.83 2df0A12 ASN 27 HD22 -0.04 -0.03 0.00 -0.04 7.74 7.62 2df0A12 LEU 28 H -0.09 0.36 -0.59 -0.55 8.37 7.50 2df0A12 LEU 28 HA -0.05 0.04 0.53 -0.75 4.35 4.11 2df0A12 LEU 28 HB2 -0.02 0.01 0.11 -0.04 1.64 1.69 2df0A12 LEU 28 HB3 0.01 0.15 0.21 -0.04 1.64 1.97 2df0A12 LEU 28 HG -0.01 -0.08 -0.31 -0.04 1.64 1.20 2df0A12 LEU 28 HD13 0.00 -0.01 0.01 -0.04 0.93 0.88 2df0A12 LEU 28 HD23 0.09 -0.00 -0.04 -0.04 0.89 0.90 2df0A12 VAL 29 H -0.16 0.69 0.06 -0.55 8.24 8.28 2df0A12 VAL 29 HA -0.06 -0.04 0.30 -0.75 4.13 3.57 2df0A12 VAL 29 HB -0.14 -0.07 0.10 -0.04 2.12 1.97 2df0A12 VAL 29 HG13 -0.43 0.01 0.05 -0.04 0.97 0.56 2df0A12 VAL 29 HG23 -0.29 0.09 0.07 -0.04 0.95 0.78 2df0A12 THR 30 H -0.05 0.43 -0.68 -0.55 8.28 7.43 2df0A12 THR 30 HA 0.01 0.01 0.41 -0.75 4.39 4.07 2df0A12 THR 30 HB 0.02 -0.02 0.01 -0.04 4.32 4.30 2df0A12 THR 30 HG23 -0.04 0.04 -0.02 -0.04 1.22 1.17 2df0A12 ARG 31 H 0.01 0.81 -0.29 -0.55 8.46 8.44 2df0A12 ARG 31 HA -0.11 0.00 0.26 -0.75 4.34 3.74 2df0A12 ARG 31 HB2 -0.05 0.34 0.20 -0.04 1.90 2.35 2df0A12 ARG 31 HB3 -0.04 -0.12 0.07 -0.04 1.80 1.67 2df0A12 ARG 31 HG2 -0.12 -0.05 -0.09 -0.04 1.67 1.37 2df0A12 ARG 31 HG3 -0.26 -0.02 0.05 -0.04 1.67 1.40 2df0A12 ARG 31 HD2 -0.05 0.04 0.02 -0.04 3.22 3.18 2df0A12 ARG 31 HD3 -0.07 -0.05 -0.01 -0.04 3.22 3.05 2df0A12 GLN 32 H -0.00 0.25 -0.14 -0.55 8.47 8.03 2df0A12 GLN 32 HA -0.01 0.06 0.39 -0.75 4.36 4.05 2df0A12 GLN 32 HB2 -0.00 -0.03 0.10 -0.04 2.15 2.18 2df0A12 GLN 32 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.08 2df0A12 GLN 32 HG2 0.01 0.02 -0.47 -0.04 2.40 1.93 2df0A12 GLN 32 HG3 0.00 -0.05 -0.03 -0.04 2.39 2.27 2df0A12 GLN 32 HE21 -0.01 0.02 0.02 -0.04 6.97 6.96 2df0A12 GLN 32 HE22 0.00 -0.06 -0.00 -0.04 7.69 7.59 2df0A12 ARG 33 H 0.05 0.29 -0.61 -0.55 8.46 7.64 2df0A12 ARG 33 HA 0.04 0.14 0.89 -0.75 4.34 4.65 2df0A12 ARG 33 HB2 0.01 -0.04 0.16 -0.04 1.90 1.99 2df0A12 ARG 33 HB3 0.01 -0.04 -0.04 -0.04 1.80 1.68 2df0A12 ARG 33 HG2 0.00 0.08 0.03 -0.04 1.67 1.74 2df0A12 ARG 33 HG3 0.02 0.13 0.05 -0.04 1.67 1.83 2df0A12 ARG 33 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2df0A12 ARG 33 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 2df0A12 TYR 34 H 0.15 0.19 -0.47 -0.55 8.29 7.61 2df0A12 TYR 34 HA -0.02 0.18 0.00 -0.75 4.56 3.97 2df0A12 TYR 34 HB2 -0.02 0.31 0.13 -0.04 3.06 3.45 2df0A12 TYR 34 HB3 -0.01 -0.10 0.06 -0.04 2.98 2.89 2df0A12 TYR 34 HD2 -0.02 0.07 -0.15 -0.04 7.15 7.01 2df0A12 TYR 34 HE2 -0.02 -0.02 -0.03 -0.04 6.85 6.74