============================================================================= 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 2.231 -1.309 -99.200 -91.000 TYR 19 0.840 22.993 -3.151 -0.038 -99.200 -91.000 HIS 24 0.900 36.548 -3.170 -3.640 -99.200 -91.000 TYR 25 0.840 33.327 6.164 -0.163 -99.200 -91.000 TYR 34 0.840 42.846 12.155 8.653 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2df0A4 ILE 1 HA 0.00 -0.01 0.17 -0.75 4.18 3.60 2df0A4 ILE 1 HB 0.00 -0.15 0.11 -0.04 1.89 1.81 2df0A4 ILE 1 HG12 -0.03 0.02 0.01 -0.04 1.49 1.45 2df0A4 ILE 1 HG13 -0.01 0.02 0.03 -0.04 1.21 1.20 2df0A4 ILE 1 HG23 -0.03 0.00 -0.12 -0.04 0.93 0.74 2df0A4 ILE 1 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.83 2df0A4 LYS 2 H 0.03 0.16 0.03 -0.55 8.42 8.08 2df0A4 LYS 2 HA 0.08 0.19 0.91 -0.75 4.32 4.75 2df0A4 LYS 2 HB2 0.01 0.01 0.14 -0.04 1.87 1.99 2df0A4 LYS 2 HB3 0.06 -0.08 0.00 -0.04 1.79 1.74 2df0A4 LYS 2 HG2 -0.07 0.09 -0.11 -0.04 1.46 1.33 2df0A4 LYS 2 HG3 -0.05 0.00 -0.07 -0.04 1.46 1.29 2df0A4 LYS 2 HD2 -0.15 -0.05 -0.02 -0.04 1.69 1.44 2df0A4 LYS 2 HD3 -0.21 0.01 -0.03 -0.04 1.68 1.42 2df0A4 LYS 2 HE2 -0.09 0.01 -0.01 -0.04 2.99 2.86 2df0A4 LYS 2 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2df0A4 PRO 3 HA 0.07 0.13 0.35 -0.51 4.44 4.48 2df0A4 PRO 3 HB2 0.08 -0.07 -0.10 -0.04 2.28 2.15 2df0A4 PRO 3 HB3 0.06 0.05 0.02 -0.04 2.02 2.11 2df0A4 PRO 3 HG2 0.17 -0.01 0.05 -0.04 2.03 2.20 2df0A4 PRO 3 HG3 0.12 0.12 -0.01 -0.04 2.03 2.22 2df0A4 PRO 3 HD2 0.35 -0.05 0.20 -0.04 3.68 4.14 2df0A4 PRO 3 HD3 0.16 0.50 0.25 -0.04 3.65 4.53 2df0A4 GLU 4 H 0.27 0.06 -0.22 -0.55 8.60 8.16 2df0A4 GLU 4 HA 0.14 -0.07 0.27 -0.75 4.29 3.87 2df0A4 GLU 4 HB2 0.05 0.21 0.11 -0.04 2.09 2.42 2df0A4 GLU 4 HB3 0.06 -0.05 0.08 -0.04 1.99 2.05 2df0A4 GLU 4 HG2 0.10 0.07 -0.46 -0.04 2.34 2.01 2df0A4 GLU 4 HG3 0.06 0.02 -0.09 -0.04 2.34 2.29 2df0A4 ALA 5 H -0.21 0.04 -0.15 -0.55 8.40 7.53 2df0A4 ALA 5 HA -0.06 0.22 0.61 -0.75 4.34 4.35 2df0A4 ALA 5 HB3 -0.05 -0.00 -0.09 -0.04 1.41 1.23 2df0A4 PRO 6 HA -0.23 0.09 0.47 -0.51 4.44 4.26 2df0A4 PRO 6 HB2 -0.07 0.04 0.15 -0.04 2.28 2.35 2df0A4 PRO 6 HB3 -0.13 0.01 0.05 -0.04 2.02 1.90 2df0A4 PRO 6 HG2 -0.03 0.08 0.02 -0.04 2.03 2.06 2df0A4 PRO 6 HG3 -0.08 0.01 -0.01 -0.04 2.03 1.91 2df0A4 PRO 6 HD2 -0.06 0.17 -0.02 -0.04 3.68 3.72 2df0A4 PRO 6 HD3 -0.08 0.14 -0.25 -0.04 3.65 3.42 2df0A4 GLY 7 H -0.11 0.31 0.09 -0.55 8.43 8.17 2df0A4 GLY 7 HA2 -0.05 0.26 0.84 -0.51 4.01 4.55 2df0A4 GLY 7 HA3 -0.05 0.09 0.21 -0.51 4.01 3.75 2df0A4 GLU 8 H -0.06 0.13 0.16 -0.55 8.60 8.28 2df0A4 GLU 8 HA -0.03 0.24 0.75 -0.75 4.29 4.50 2df0A4 GLU 8 HB2 -0.04 0.00 0.11 -0.04 2.09 2.12 2df0A4 GLU 8 HB3 -0.03 0.03 0.06 -0.04 1.99 2.01 2df0A4 GLU 8 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 2df0A4 GLU 8 HG3 -0.02 0.03 0.05 -0.04 2.34 2.36 2df0A4 ASP 9 H -0.07 0.02 -0.24 -0.55 8.40 7.57 2df0A4 ASP 9 HA -0.03 0.16 0.79 -0.75 4.63 4.79 2df0A4 ASP 9 HB2 0.00 0.06 -0.02 -0.04 2.71 2.71 2df0A4 ASP 9 HB3 -0.01 0.13 -0.17 -0.04 2.70 2.61 2df0A4 ALA 10 H -0.03 0.04 -0.01 -0.55 8.40 7.84 2df0A4 ALA 10 HA -0.04 -0.33 0.21 -0.75 4.34 3.43 2df0A4 ALA 10 HB3 -0.07 0.08 -0.16 -0.04 1.41 1.22 2df0A4 SER 11 H -0.03 -0.04 0.02 -0.55 8.46 7.86 2df0A4 SER 11 HA -0.02 0.16 0.41 -0.75 4.49 4.29 2df0A4 SER 11 HB2 -0.02 0.08 0.05 -0.04 3.95 4.02 2df0A4 SER 11 HB3 -0.02 0.09 0.08 -0.04 3.93 4.04 2df0A4 PRO 12 HA -0.02 0.22 0.57 -0.51 4.44 4.70 2df0A4 PRO 12 HB2 -0.01 0.03 0.15 -0.04 2.28 2.40 2df0A4 PRO 12 HB3 -0.01 0.10 0.11 -0.04 2.02 2.17 2df0A4 PRO 12 HG2 -0.01 0.08 0.03 -0.04 2.03 2.09 2df0A4 PRO 12 HG3 -0.01 0.11 0.03 -0.04 2.03 2.11 2df0A4 PRO 12 HD2 -0.02 -0.09 -0.07 -0.04 3.68 3.46 2df0A4 PRO 12 HD3 -0.02 0.11 0.14 -0.04 3.65 3.84 2df0A4 GLU 13 H -0.03 0.53 -1.08 -0.55 8.60 7.48 2df0A4 GLU 13 HA -0.05 0.12 0.29 -0.75 4.29 3.90 2df0A4 GLU 13 HB2 -0.03 0.05 -0.32 -0.04 2.09 1.75 2df0A4 GLU 13 HB3 -0.03 0.06 0.21 -0.04 1.99 2.19 2df0A4 GLU 13 HG2 -0.06 -0.14 0.14 -0.04 2.34 2.24 2df0A4 GLU 13 HG3 -0.04 0.07 0.05 -0.04 2.34 2.39 2df0A4 GLU 14 H -0.03 0.04 -0.66 -0.55 8.60 7.41 2df0A4 GLU 14 HA -0.01 0.16 0.36 -0.75 4.29 4.05 2df0A4 GLU 14 HB2 -0.02 -0.27 -0.45 -0.04 2.09 1.31 2df0A4 GLU 14 HB3 0.00 0.10 -0.08 -0.04 1.99 1.98 2df0A4 GLU 14 HG2 -0.01 0.14 -0.25 -0.04 2.34 2.18 2df0A4 GLU 14 HG3 -0.01 -0.04 -0.07 -0.04 2.34 2.17 2df0A4 LEU 15 H -0.05 0.08 -0.47 -0.55 8.37 7.39 2df0A4 LEU 15 HA 0.08 0.20 0.59 -0.75 4.35 4.47 2df0A4 LEU 15 HB2 -0.05 0.02 0.15 -0.04 1.64 1.72 2df0A4 LEU 15 HB3 -0.11 0.03 0.08 -0.04 1.64 1.59 2df0A4 LEU 15 HG -0.44 -0.05 -0.05 -0.04 1.64 1.06 2df0A4 LEU 15 HD13 0.13 0.01 0.02 -0.04 0.93 1.05 2df0A4 LEU 15 HD23 -0.29 0.02 -0.07 -0.04 0.89 0.51 2df0A4 ASN 16 H -0.11 0.38 -0.31 -0.55 8.53 7.95 2df0A4 ASN 16 HA -0.34 0.11 0.47 -0.75 4.76 4.24 2df0A4 ASN 16 HB2 -0.08 0.28 0.23 -0.04 2.88 3.27 2df0A4 ASN 16 HB3 -0.05 0.02 0.01 -0.04 2.79 2.73 2df0A4 ASN 16 HD21 -0.20 -0.10 -0.00 -0.04 7.03 6.69 2df0A4 ASN 16 HD22 -0.10 0.04 0.02 -0.04 7.74 7.65 2df0A4 ARG 17 H -0.01 0.23 -0.16 -0.55 8.46 7.97 2df0A4 ARG 17 HA 0.03 0.09 0.66 -0.75 4.34 4.37 2df0A4 ARG 17 HB2 0.02 -0.01 0.15 -0.04 1.90 2.02 2df0A4 ARG 17 HB3 0.01 0.05 0.08 -0.04 1.80 1.89 2df0A4 ARG 17 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 2df0A4 ARG 17 HG3 0.05 0.31 -0.11 -0.04 1.67 1.88 2df0A4 ARG 17 HD2 0.03 -0.03 -0.07 -0.04 3.22 3.11 2df0A4 ARG 17 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 2df0A4 TYR 18 H 0.12 0.11 -0.79 -0.55 8.29 7.19 2df0A4 TYR 18 HA 0.05 0.07 0.76 -0.75 4.56 4.69 2df0A4 TYR 18 HB2 0.03 0.06 0.15 -0.04 3.06 3.26 2df0A4 TYR 18 HB3 0.02 0.01 0.34 -0.04 2.98 3.30 2df0A4 TYR 18 HD2 0.16 0.03 0.07 -0.04 7.15 7.36 2df0A4 TYR 18 HE2 0.15 0.03 -0.00 -0.04 6.85 6.99 2df0A4 TYR 19 H 0.17 0.58 -0.06 -0.55 8.29 8.42 2df0A4 TYR 19 HA -0.34 0.05 0.43 -0.75 4.56 3.95 2df0A4 TYR 19 HB2 -0.02 0.28 0.28 -0.04 3.06 3.55 2df0A4 TYR 19 HB3 -0.06 -0.03 0.07 -0.04 2.98 2.92 2df0A4 TYR 19 HD2 -0.13 -0.07 0.01 -0.04 7.15 6.92 2df0A4 TYR 19 HE2 0.16 -0.03 -0.00 -0.04 6.85 6.94 2df0A4 ALA 20 H 0.09 0.12 -0.47 -0.55 8.40 7.59 2df0A4 ALA 20 HA 0.07 0.12 0.34 -0.75 4.34 4.11 2df0A4 ALA 20 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 2df0A4 SER 21 H 0.05 0.67 0.08 -0.55 8.46 8.72 2df0A4 SER 21 HA 0.07 0.05 0.47 -0.75 4.49 4.32 2df0A4 SER 21 HB2 0.05 -0.03 0.11 -0.04 3.95 4.04 2df0A4 SER 21 HB3 0.03 -0.01 0.19 -0.04 3.93 4.10 2df0A4 LEU 22 H 0.04 0.38 -0.27 -0.55 8.37 7.98 2df0A4 LEU 22 HA 0.19 0.06 0.63 -0.75 4.35 4.47 2df0A4 LEU 22 HB2 0.07 -0.09 0.13 -0.04 1.64 1.72 2df0A4 LEU 22 HB3 -0.20 0.55 0.19 -0.04 1.64 2.14 2df0A4 LEU 22 HG 0.06 -0.04 -0.16 -0.04 1.64 1.45 2df0A4 LEU 22 HD13 0.25 0.07 0.12 -0.04 0.93 1.33 2df0A4 LEU 22 HD23 -0.33 -0.02 -0.03 -0.04 0.89 0.47 2df0A4 ARG 23 H 0.02 0.24 -0.46 -0.55 8.46 7.71 2df0A4 ARG 23 HA -0.01 0.05 0.66 -0.75 4.34 4.28 2df0A4 ARG 23 HB2 -0.01 0.26 0.27 -0.04 1.90 2.38 2df0A4 ARG 23 HB3 0.06 0.05 0.23 -0.04 1.80 2.11 2df0A4 ARG 23 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.62 2df0A4 ARG 23 HG3 -0.01 -0.10 0.06 -0.04 1.67 1.57 2df0A4 ARG 23 HD2 -0.05 -0.03 0.06 -0.04 3.22 3.16 2df0A4 ARG 23 HD3 -0.05 0.05 0.07 -0.04 3.22 3.25 2df0A4 HIS 24 H 0.17 0.59 -0.14 -0.55 8.41 8.48 2df0A4 HIS 24 HA 0.01 0.05 0.57 -0.75 4.63 4.51 2df0A4 HIS 24 HB2 0.03 0.12 0.18 -0.04 3.26 3.55 2df0A4 HIS 24 HB3 0.05 0.03 -0.01 -0.04 3.20 3.22 2df0A4 HIS 24 HD2 0.02 -0.00 -0.02 -0.04 6.97 6.93 2df0A4 HIS 24 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 2df0A4 TYR 25 H 0.23 0.52 -0.17 -0.55 8.29 8.32 2df0A4 TYR 25 HA 0.02 0.02 0.57 -0.75 4.56 4.42 2df0A4 TYR 25 HB2 0.04 -0.02 0.16 -0.04 3.06 3.20 2df0A4 TYR 25 HB3 0.02 0.03 0.32 -0.04 2.98 3.30 2df0A4 TYR 25 HD2 0.01 0.03 0.07 -0.04 7.15 7.22 2df0A4 TYR 25 HE2 0.00 0.03 0.01 -0.04 6.85 6.86 2df0A4 LEU 26 H 0.02 0.55 -0.30 -0.55 8.37 8.10 2df0A4 LEU 26 HA -0.31 0.03 0.48 -0.75 4.35 3.80 2df0A4 LEU 26 HB2 -0.04 0.15 0.34 -0.04 1.64 2.04 2df0A4 LEU 26 HB3 -0.09 -0.01 0.05 -0.04 1.64 1.55 2df0A4 LEU 26 HG -0.12 -0.03 0.04 -0.04 1.64 1.49 2df0A4 LEU 26 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.80 2df0A4 LEU 26 HD23 -0.07 -0.02 -0.03 -0.04 0.89 0.73 2df0A4 ASN 27 H -0.10 0.81 0.05 -0.55 8.53 8.76 2df0A4 ASN 27 HA -0.11 -0.02 0.42 -0.75 4.76 4.30 2df0A4 ASN 27 HB2 -0.17 -0.04 0.14 -0.04 2.88 2.76 2df0A4 ASN 27 HB3 -0.25 0.05 0.24 -0.04 2.79 2.78 2df0A4 ASN 27 HD21 -0.14 -0.02 0.04 -0.04 7.03 6.87 2df0A4 ASN 27 HD22 -0.15 -0.04 -0.01 -0.04 7.74 7.50 2df0A4 LEU 28 H -0.12 0.33 -0.70 -0.55 8.37 7.33 2df0A4 LEU 28 HA -0.08 0.03 0.58 -0.75 4.35 4.12 2df0A4 LEU 28 HB2 -0.01 -0.00 0.13 -0.04 1.64 1.71 2df0A4 LEU 28 HB3 -0.06 0.18 0.26 -0.04 1.64 1.97 2df0A4 LEU 28 HG -0.05 -0.07 -0.28 -0.04 1.64 1.19 2df0A4 LEU 28 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 2df0A4 LEU 28 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.86 2df0A4 VAL 29 H -0.28 0.81 0.17 -0.55 8.24 8.39 2df0A4 VAL 29 HA -0.17 -0.07 0.28 -0.75 4.13 3.41 2df0A4 VAL 29 HB -0.24 -0.05 0.13 -0.04 2.12 1.91 2df0A4 VAL 29 HG13 -0.74 0.06 0.08 -0.04 0.97 0.33 2df0A4 VAL 29 HG23 -0.33 0.06 0.09 -0.04 0.95 0.73 2df0A4 THR 30 H -0.14 0.44 -0.70 -0.55 8.28 7.33 2df0A4 THR 30 HA -0.08 -0.02 0.48 -0.75 4.39 4.02 2df0A4 THR 30 HB -0.06 -0.09 0.05 -0.04 4.32 4.18 2df0A4 THR 30 HG23 -0.09 0.04 -0.00 -0.04 1.22 1.13 2df0A4 ARG 31 H -0.09 0.84 -0.13 -0.55 8.46 8.52 2df0A4 ARG 31 HA -0.04 -0.01 0.32 -0.75 4.34 3.85 2df0A4 ARG 31 HB2 -0.08 -0.07 0.10 -0.04 1.90 1.82 2df0A4 ARG 31 HB3 -0.05 -0.06 -0.01 -0.04 1.80 1.64 2df0A4 ARG 31 HG2 -0.04 -0.03 0.10 -0.04 1.67 1.66 2df0A4 ARG 31 HG3 -0.05 0.12 0.13 -0.04 1.67 1.83 2df0A4 ARG 31 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.15 2df0A4 ARG 31 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.12 2df0A4 GLN 32 H -0.14 0.12 -0.05 -0.55 8.47 7.85 2df0A4 GLN 32 HA -0.10 0.12 0.76 -0.75 4.36 4.38 2df0A4 GLN 32 HB2 -0.79 0.19 -0.09 -0.04 2.15 1.42 2df0A4 GLN 32 HB3 -0.53 -0.06 0.07 -0.04 2.02 1.46 2df0A4 GLN 32 HG2 -0.26 -0.03 0.01 -0.04 2.40 2.08 2df0A4 GLN 32 HG3 -0.16 -0.09 0.04 -0.04 2.39 2.14 2df0A4 GLN 32 HE21 -0.34 0.40 -0.22 -0.04 6.97 6.77 2df0A4 GLN 32 HE22 -0.17 0.01 -0.02 -0.04 7.69 7.46 2df0A4 ARG 33 H -0.15 0.35 -0.04 -0.55 8.46 8.07 2df0A4 ARG 33 HA -0.07 0.05 0.36 -0.75 4.34 3.92 2df0A4 ARG 33 HB2 0.00 0.17 -0.36 -0.04 1.90 1.67 2df0A4 ARG 33 HB3 0.04 -0.07 0.10 -0.04 1.80 1.84 2df0A4 ARG 33 HG2 -0.00 -0.09 0.00 -0.04 1.67 1.54 2df0A4 ARG 33 HG3 -0.03 -0.04 0.07 -0.04 1.67 1.63 2df0A4 ARG 33 HD2 -0.04 -0.10 0.05 -0.04 3.22 3.08 2df0A4 ARG 33 HD3 -0.03 0.47 0.04 -0.04 3.22 3.65 2df0A4 TYR 34 H 0.01 0.58 -0.58 -0.55 8.29 7.76 2df0A4 TYR 34 HA -0.01 0.15 0.43 -0.75 4.56 4.37 2df0A4 TYR 34 HB2 -0.01 -0.02 0.05 -0.04 3.06 3.04 2df0A4 TYR 34 HB3 -0.01 0.03 0.04 -0.04 2.98 3.01 2df0A4 TYR 34 HD2 -0.01 0.11 0.06 -0.04 7.15 7.27 2df0A4 TYR 34 HE2 -0.00 0.01 0.04 -0.04 6.85 6.85