============================================================================= 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 24.109 2.735 -1.412 -99.200 -91.000 TYR 19 0.840 22.726 -1.281 0.172 -99.200 -91.000 HIS 24 0.900 36.642 -2.914 -4.014 -99.200 -91.000 TYR 25 0.840 34.087 5.894 0.186 -99.200 -91.000 TYR 34 0.840 43.815 11.207 10.547 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2df0A3 ILE 1 HA 0.12 -0.12 0.18 -0.75 4.18 3.60 2df0A3 ILE 1 HB 0.05 0.01 -0.14 -0.04 1.89 1.78 2df0A3 ILE 1 HG12 0.03 0.00 0.01 -0.04 1.49 1.50 2df0A3 ILE 1 HG13 0.05 0.01 0.04 -0.04 1.21 1.26 2df0A3 ILE 1 HG23 0.04 -0.02 0.01 -0.04 0.93 0.92 2df0A3 ILE 1 HD13 0.03 -0.00 -0.01 -0.04 0.88 0.85 2df0A3 LYS 2 H 0.12 0.05 0.04 -0.55 8.42 8.07 2df0A3 LYS 2 HA 0.17 -0.07 0.36 -0.75 4.32 4.02 2df0A3 LYS 2 HB2 0.09 -0.04 -0.21 -0.04 1.87 1.66 2df0A3 LYS 2 HB3 0.10 0.16 0.15 -0.04 1.79 2.16 2df0A3 LYS 2 HG2 0.19 -0.03 -0.05 -0.04 1.46 1.52 2df0A3 LYS 2 HG3 0.19 -0.05 0.02 -0.04 1.46 1.58 2df0A3 LYS 2 HD2 0.13 -0.03 -0.02 -0.04 1.69 1.73 2df0A3 LYS 2 HD3 0.09 -0.01 -0.02 -0.04 1.68 1.70 2df0A3 LYS 2 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.96 2df0A3 LYS 2 HE3 0.07 0.10 -0.04 -0.04 2.99 3.08 2df0A3 PRO 3 HA 0.06 0.15 0.34 -0.51 4.44 4.47 2df0A3 PRO 3 HB2 -0.01 -0.07 -0.08 -0.04 2.28 2.08 2df0A3 PRO 3 HB3 0.01 0.06 0.01 -0.04 2.02 2.06 2df0A3 PRO 3 HG2 0.17 0.01 0.04 -0.04 2.03 2.21 2df0A3 PRO 3 HG3 0.08 0.10 0.00 -0.04 2.03 2.17 2df0A3 PRO 3 HD2 0.47 0.02 0.15 -0.04 3.68 4.28 2df0A3 PRO 3 HD3 0.18 0.06 0.12 -0.04 3.65 3.96 2df0A3 GLU 4 H 0.19 0.00 -0.24 -0.55 8.60 8.00 2df0A3 GLU 4 HA 0.02 -0.09 0.26 -0.75 4.29 3.73 2df0A3 GLU 4 HB2 0.04 0.25 0.10 -0.04 2.09 2.44 2df0A3 GLU 4 HB3 0.04 -0.06 0.08 -0.04 1.99 2.01 2df0A3 GLU 4 HG2 0.17 -0.14 -0.23 -0.04 2.34 2.10 2df0A3 GLU 4 HG3 0.08 0.17 -0.14 -0.04 2.34 2.41 2df0A3 ALA 5 H -0.38 0.04 -0.14 -0.55 8.40 7.38 2df0A3 ALA 5 HA -0.10 0.22 0.59 -0.75 4.34 4.29 2df0A3 ALA 5 HB3 -0.13 -0.01 -0.09 -0.04 1.41 1.14 2df0A3 PRO 6 HA -0.17 0.09 0.53 -0.51 4.44 4.38 2df0A3 PRO 6 HB2 -0.04 0.06 0.11 -0.04 2.28 2.37 2df0A3 PRO 6 HB3 -0.10 -0.00 0.02 -0.04 2.02 1.90 2df0A3 PRO 6 HG2 -0.03 0.07 0.07 -0.04 2.03 2.11 2df0A3 PRO 6 HG3 -0.03 0.03 -0.00 -0.04 2.03 1.99 2df0A3 PRO 6 HD2 -0.06 0.16 -0.02 -0.04 3.68 3.72 2df0A3 PRO 6 HD3 -0.09 0.13 -0.19 -0.04 3.65 3.45 2df0A3 GLY 7 H -0.10 0.19 -0.14 -0.55 8.43 7.83 2df0A3 GLY 7 HA2 -0.04 0.32 0.86 -0.51 4.01 4.63 2df0A3 GLY 7 HA3 -0.05 0.01 0.33 -0.51 4.01 3.79 2df0A3 GLU 8 H -0.04 0.23 0.14 -0.55 8.60 8.38 2df0A3 GLU 8 HA -0.02 0.19 0.73 -0.75 4.29 4.44 2df0A3 GLU 8 HB2 -0.02 0.04 0.17 -0.04 2.09 2.24 2df0A3 GLU 8 HB3 -0.02 0.05 0.11 -0.04 1.99 2.09 2df0A3 GLU 8 HG2 -0.04 -0.02 -0.19 -0.04 2.34 2.05 2df0A3 GLU 8 HG3 -0.02 0.04 -0.05 -0.04 2.34 2.27 2df0A3 ASP 9 H -0.06 0.00 -0.29 -0.55 8.40 7.50 2df0A3 ASP 9 HA -0.04 0.21 0.58 -0.75 4.63 4.63 2df0A3 ASP 9 HB2 -0.11 0.07 0.19 -0.04 2.71 2.82 2df0A3 ASP 9 HB3 -0.06 0.08 0.06 -0.04 2.70 2.73 2df0A3 ALA 10 H -0.03 -0.01 -0.61 -0.55 8.40 7.20 2df0A3 ALA 10 HA -0.01 -0.30 0.42 -0.75 4.34 3.70 2df0A3 ALA 10 HB3 -0.05 0.05 -0.15 -0.04 1.41 1.22 2df0A3 SER 11 H -0.02 -0.10 -0.05 -0.55 8.46 7.75 2df0A3 SER 11 HA -0.00 0.16 0.45 -0.75 4.49 4.34 2df0A3 SER 11 HB2 -0.00 0.07 0.14 -0.04 3.95 4.11 2df0A3 SER 11 HB3 -0.00 0.05 0.12 -0.04 3.93 4.06 2df0A3 PRO 12 HA 0.01 0.20 0.52 -0.51 4.44 4.66 2df0A3 PRO 12 HB2 0.01 0.02 0.06 -0.04 2.28 2.33 2df0A3 PRO 12 HB3 0.01 0.09 0.11 -0.04 2.02 2.18 2df0A3 PRO 12 HG2 0.00 0.07 0.03 -0.04 2.03 2.09 2df0A3 PRO 12 HG3 0.00 0.09 0.05 -0.04 2.03 2.13 2df0A3 PRO 12 HD2 -0.00 -0.07 -0.05 -0.04 3.68 3.52 2df0A3 PRO 12 HD3 -0.00 0.14 0.20 -0.04 3.65 3.95 2df0A3 GLU 13 H 0.02 0.39 -1.35 -0.55 8.60 7.11 2df0A3 GLU 13 HA 0.04 0.14 0.28 -0.75 4.29 4.00 2df0A3 GLU 13 HB2 0.03 0.30 0.12 -0.04 2.09 2.50 2df0A3 GLU 13 HB3 0.05 -0.13 0.26 -0.04 1.99 2.14 2df0A3 GLU 13 HG2 0.04 -0.02 0.06 -0.04 2.34 2.38 2df0A3 GLU 13 HG3 0.03 0.08 -0.10 -0.04 2.34 2.30 2df0A3 GLU 14 H 0.01 0.05 -0.51 -0.55 8.60 7.60 2df0A3 GLU 14 HA 0.03 0.13 0.37 -0.75 4.29 4.06 2df0A3 GLU 14 HB2 -0.00 -0.10 -0.23 -0.04 2.09 1.72 2df0A3 GLU 14 HB3 -0.01 0.25 -0.57 -0.04 1.99 1.62 2df0A3 GLU 14 HG2 -0.00 0.03 -0.06 -0.04 2.34 2.26 2df0A3 GLU 14 HG3 0.01 0.01 -0.02 -0.04 2.34 2.29 2df0A3 LEU 15 H 0.03 0.01 -0.34 -0.55 8.37 7.52 2df0A3 LEU 15 HA -0.01 0.16 0.48 -0.75 4.35 4.23 2df0A3 LEU 15 HB2 0.01 0.01 0.13 -0.04 1.64 1.74 2df0A3 LEU 15 HB3 0.10 0.01 0.07 -0.04 1.64 1.78 2df0A3 LEU 15 HG 0.11 -0.04 -0.12 -0.04 1.64 1.55 2df0A3 LEU 15 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 2df0A3 LEU 15 HD23 0.25 0.02 -0.03 -0.04 0.89 1.09 2df0A3 ASN 16 H 0.10 0.33 -0.29 -0.55 8.53 8.12 2df0A3 ASN 16 HA 0.35 0.08 0.40 -0.75 4.76 4.84 2df0A3 ASN 16 HB2 0.09 0.17 0.21 -0.04 2.88 3.32 2df0A3 ASN 16 HB3 0.09 0.03 0.04 -0.04 2.79 2.90 2df0A3 ASN 16 HD21 0.11 -0.03 0.05 -0.04 7.03 7.12 2df0A3 ASN 16 HD22 0.08 0.03 0.03 -0.04 7.74 7.83 2df0A3 ARG 17 H 0.07 0.31 -0.11 -0.55 8.46 8.18 2df0A3 ARG 17 HA 0.06 0.05 0.58 -0.75 4.34 4.28 2df0A3 ARG 17 HB2 0.05 -0.02 0.15 -0.04 1.90 2.04 2df0A3 ARG 17 HB3 0.05 0.05 0.09 -0.04 1.80 1.94 2df0A3 ARG 17 HG2 0.05 0.25 -0.07 -0.04 1.67 1.86 2df0A3 ARG 17 HG3 0.04 -0.02 -0.09 -0.04 1.67 1.56 2df0A3 ARG 17 HD2 0.03 0.03 -0.01 -0.04 3.22 3.23 2df0A3 ARG 17 HD3 0.03 -0.06 -0.02 -0.04 3.22 3.12 2df0A3 TYR 18 H 0.07 0.15 -0.98 -0.55 8.29 6.99 2df0A3 TYR 18 HA -0.07 0.08 0.75 -0.75 4.56 4.57 2df0A3 TYR 18 HB2 -0.15 0.03 0.13 -0.04 3.06 3.03 2df0A3 TYR 18 HB3 -0.27 0.07 0.36 -0.04 2.98 3.09 2df0A3 TYR 18 HD2 -0.58 0.05 0.07 -0.04 7.15 6.65 2df0A3 TYR 18 HE2 -0.27 0.01 -0.00 -0.04 6.85 6.55 2df0A3 TYR 19 H -0.35 0.54 0.05 -0.55 8.29 7.99 2df0A3 TYR 19 HA -0.54 0.05 0.46 -0.75 4.56 3.77 2df0A3 TYR 19 HB2 -0.10 0.14 0.17 -0.04 3.06 3.24 2df0A3 TYR 19 HB3 -0.15 -0.02 0.10 -0.04 2.98 2.87 2df0A3 TYR 19 HD2 -0.14 -0.01 0.08 -0.04 7.15 7.04 2df0A3 TYR 19 HE2 0.12 -0.04 -0.07 -0.04 6.85 6.82 2df0A3 ALA 20 H 0.04 0.22 -0.35 -0.55 8.40 7.76 2df0A3 ALA 20 HA 0.04 0.13 0.43 -0.75 4.34 4.19 2df0A3 ALA 20 HB3 0.06 0.03 0.08 -0.04 1.41 1.54 2df0A3 SER 21 H 0.05 0.62 -0.02 -0.55 8.46 8.56 2df0A3 SER 21 HA 0.14 0.07 0.64 -0.75 4.49 4.59 2df0A3 SER 21 HB2 0.05 0.36 0.27 -0.04 3.95 4.60 2df0A3 SER 21 HB3 0.05 -0.03 0.09 -0.04 3.93 3.99 2df0A3 LEU 22 H 0.02 0.39 -0.28 -0.55 8.37 7.95 2df0A3 LEU 22 HA 0.21 0.10 0.76 -0.75 4.35 4.67 2df0A3 LEU 22 HB2 0.08 -0.05 0.14 -0.04 1.64 1.78 2df0A3 LEU 22 HB3 -0.14 0.62 0.27 -0.04 1.64 2.35 2df0A3 LEU 22 HG 0.08 0.02 -0.34 -0.04 1.64 1.35 2df0A3 LEU 22 HD13 0.28 -0.05 0.07 -0.04 0.93 1.20 2df0A3 LEU 22 HD23 -0.17 -0.03 0.03 -0.04 0.89 0.68 2df0A3 ARG 23 H 0.04 0.21 -0.46 -0.55 8.46 7.70 2df0A3 ARG 23 HA 0.03 0.07 0.75 -0.75 4.34 4.43 2df0A3 ARG 23 HB2 0.02 0.43 0.31 -0.04 1.90 2.62 2df0A3 ARG 23 HB3 0.01 0.04 0.13 -0.04 1.80 1.94 2df0A3 ARG 23 HG2 -0.01 -0.09 0.13 -0.04 1.67 1.65 2df0A3 ARG 23 HG3 -0.01 0.00 0.10 -0.04 1.67 1.72 2df0A3 ARG 23 HD2 -0.01 0.01 0.02 -0.04 3.22 3.19 2df0A3 ARG 23 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 2df0A3 HIS 24 H 0.15 0.53 -0.13 -0.55 8.41 8.42 2df0A3 HIS 24 HA 0.02 0.06 0.59 -0.75 4.63 4.54 2df0A3 HIS 24 HB2 0.03 0.13 0.19 -0.04 3.26 3.58 2df0A3 HIS 24 HB3 0.05 0.07 0.06 -0.04 3.20 3.34 2df0A3 HIS 24 HD2 0.02 -0.04 0.07 -0.04 6.97 6.98 2df0A3 HIS 24 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70 2df0A3 TYR 25 H 0.24 0.25 -0.52 -0.55 8.29 7.71 2df0A3 TYR 25 HA 0.03 0.05 0.56 -0.75 4.56 4.44 2df0A3 TYR 25 HB2 0.02 0.01 0.17 -0.04 3.06 3.22 2df0A3 TYR 25 HB3 0.03 0.01 0.30 -0.04 2.98 3.28 2df0A3 TYR 25 HD2 0.02 0.01 0.09 -0.04 7.15 7.23 2df0A3 TYR 25 HE2 0.02 -0.00 -0.00 -0.04 6.85 6.82 2df0A3 LEU 26 H -0.01 0.51 -0.20 -0.55 8.37 8.12 2df0A3 LEU 26 HA -0.41 0.04 0.45 -0.75 4.35 3.67 2df0A3 LEU 26 HB2 -0.05 0.10 0.33 -0.04 1.64 1.98 2df0A3 LEU 26 HB3 -0.07 0.02 0.07 -0.04 1.64 1.63 2df0A3 LEU 26 HG -0.15 -0.00 0.06 -0.04 1.64 1.51 2df0A3 LEU 26 HD13 -0.02 0.03 0.05 -0.04 0.93 0.95 2df0A3 LEU 26 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.81 2df0A3 ASN 27 H -0.02 0.80 0.03 -0.55 8.53 8.79 2df0A3 ASN 27 HA -0.03 -0.01 0.39 -0.75 4.76 4.37 2df0A3 ASN 27 HB2 -0.04 0.12 0.18 -0.04 2.88 3.10 2df0A3 ASN 27 HB3 0.04 0.05 0.08 -0.04 2.79 2.92 2df0A3 ASN 27 HD21 -0.05 0.00 0.05 -0.04 7.03 6.99 2df0A3 ASN 27 HD22 -0.05 -0.03 0.03 -0.04 7.74 7.65 2df0A3 LEU 28 H 0.03 0.26 -0.82 -0.55 8.37 7.29 2df0A3 LEU 28 HA 0.05 0.04 0.62 -0.75 4.35 4.30 2df0A3 LEU 28 HB2 0.09 0.04 0.14 -0.04 1.64 1.87 2df0A3 LEU 28 HB3 0.05 0.14 0.24 -0.04 1.64 2.03 2df0A3 LEU 28 HG 0.02 -0.07 -0.27 -0.04 1.64 1.27 2df0A3 LEU 28 HD13 0.03 -0.02 0.02 -0.04 0.93 0.92 2df0A3 LEU 28 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 2df0A3 VAL 29 H -0.13 0.76 0.15 -0.55 8.24 8.47 2df0A3 VAL 29 HA -0.03 -0.04 0.32 -0.75 4.13 3.62 2df0A3 VAL 29 HB -0.10 -0.05 0.11 -0.04 2.12 2.03 2df0A3 VAL 29 HG13 -0.21 0.06 0.07 -0.04 0.97 0.84 2df0A3 VAL 29 HG23 -0.33 0.06 0.06 -0.04 0.95 0.70 2df0A3 THR 30 H -0.06 0.43 -0.66 -0.55 8.28 7.44 2df0A3 THR 30 HA -0.02 -0.01 0.49 -0.75 4.39 4.10 2df0A3 THR 30 HB -0.01 -0.08 0.04 -0.04 4.32 4.24 2df0A3 THR 30 HG23 -0.03 0.03 0.00 -0.04 1.22 1.18 2df0A3 ARG 31 H -0.01 0.87 -0.20 -0.55 8.46 8.57 2df0A3 ARG 31 HA 0.00 -0.01 0.40 -0.75 4.34 3.98 2df0A3 ARG 31 HB2 0.00 0.30 0.16 -0.04 1.90 2.32 2df0A3 ARG 31 HB3 -0.00 -0.08 0.02 -0.04 1.80 1.69 2df0A3 ARG 31 HG2 0.01 -0.06 0.01 -0.04 1.67 1.58 2df0A3 ARG 31 HG3 0.00 -0.03 0.02 -0.04 1.67 1.63 2df0A3 ARG 31 HD2 0.01 0.17 0.12 -0.04 3.22 3.48 2df0A3 ARG 31 HD3 0.01 -0.07 0.04 -0.04 3.22 3.16 2df0A3 GLN 32 H -0.01 0.21 -0.12 -0.55 8.47 8.01 2df0A3 GLN 32 HA 0.01 0.15 0.85 -0.75 4.36 4.61 2df0A3 GLN 32 HB2 -0.08 0.28 -0.09 -0.04 2.15 2.22 2df0A3 GLN 32 HB3 -0.05 -0.06 0.05 -0.04 2.02 1.92 2df0A3 GLN 32 HG2 -0.04 -0.05 -0.02 -0.04 2.40 2.25 2df0A3 GLN 32 HG3 -0.02 -0.11 0.02 -0.04 2.39 2.24 2df0A3 GLN 32 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 2df0A3 GLN 32 HE22 -0.00 -0.07 0.02 -0.04 7.69 7.60 2df0A3 ARG 33 H 0.00 0.46 -0.01 -0.55 8.46 8.36 2df0A3 ARG 33 HA 0.01 -0.02 0.35 -0.75 4.34 3.93 2df0A3 ARG 33 HB2 0.04 0.12 -0.24 -0.04 1.90 1.79 2df0A3 ARG 33 HB3 0.11 0.02 0.26 -0.04 1.80 2.15 2df0A3 ARG 33 HG2 0.04 -0.06 -0.03 -0.04 1.67 1.58 2df0A3 ARG 33 HG3 0.03 -0.04 0.02 -0.04 1.67 1.63 2df0A3 ARG 33 HD2 0.00 -0.03 0.04 -0.04 3.22 3.20 2df0A3 ARG 33 HD3 0.02 0.08 -0.01 -0.04 3.22 3.26 2df0A3 TYR 34 H 0.18 0.76 -0.14 -0.55 8.29 8.54 2df0A3 TYR 34 HA -0.00 0.24 0.71 -0.75 4.56 4.75 2df0A3 TYR 34 HB2 -0.00 0.00 0.03 -0.04 3.06 3.05 2df0A3 TYR 34 HB3 -0.00 0.00 -0.05 -0.04 2.98 2.88 2df0A3 TYR 34 HD2 0.00 0.07 0.06 -0.04 7.15 7.24 2df0A3 TYR 34 HE2 0.00 -0.01 0.03 -0.04 6.85 6.83