============================================================================= 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 25.573 5.008 -4.814 -99.200 -91.000 TYR 19 0.840 23.456 0.164 -3.123 -99.200 -91.000 HIS 24 0.900 37.190 -3.531 -3.246 -99.200 -91.000 TYR 25 0.840 35.311 5.983 -0.235 -99.200 -91.000 TYR 34 0.840 39.470 14.003 9.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2df0A16 ILE 1 HA 0.06 -0.06 0.16 -0.75 4.18 3.59 2df0A16 ILE 1 HB -0.03 -0.02 0.02 -0.04 1.89 1.82 2df0A16 ILE 1 HG12 0.04 -0.01 -0.06 -0.04 1.49 1.43 2df0A16 ILE 1 HG13 0.05 -0.15 0.09 -0.04 1.21 1.15 2df0A16 ILE 1 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.65 2df0A16 ILE 1 HD13 0.01 -0.00 0.01 -0.04 0.88 0.86 2df0A16 LYS 2 H 0.06 0.10 0.06 -0.55 8.42 8.09 2df0A16 LYS 2 HA 0.08 0.25 0.95 -0.75 4.32 4.85 2df0A16 LYS 2 HB2 0.05 -0.07 0.07 -0.04 1.87 1.87 2df0A16 LYS 2 HB3 0.04 0.05 -0.04 -0.04 1.79 1.81 2df0A16 LYS 2 HG2 0.04 0.04 0.06 -0.04 1.46 1.56 2df0A16 LYS 2 HG3 0.04 0.01 -0.07 -0.04 1.46 1.40 2df0A16 LYS 2 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 2df0A16 LYS 2 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 2df0A16 LYS 2 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 2df0A16 LYS 2 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2df0A16 PRO 3 HA 0.20 0.02 0.44 -0.51 4.44 4.59 2df0A16 PRO 3 HB2 0.04 0.01 -0.01 -0.04 2.28 2.27 2df0A16 PRO 3 HB3 -0.10 -0.04 0.08 -0.04 2.02 1.92 2df0A16 PRO 3 HG2 -0.03 0.05 0.06 -0.04 2.03 2.07 2df0A16 PRO 3 HG3 -0.08 0.06 0.03 -0.04 2.03 2.00 2df0A16 PRO 3 HD2 0.03 0.10 0.19 -0.04 3.68 3.97 2df0A16 PRO 3 HD3 0.07 0.34 0.23 -0.04 3.65 4.25 2df0A16 GLU 4 H 0.28 0.10 0.15 -0.55 8.60 8.58 2df0A16 GLU 4 HA 0.07 0.20 0.56 -0.75 4.29 4.37 2df0A16 GLU 4 HB2 0.10 -0.04 0.11 -0.04 2.09 2.22 2df0A16 GLU 4 HB3 0.07 -0.01 -0.08 -0.04 1.99 1.93 2df0A16 GLU 4 HG2 0.04 0.07 0.07 -0.04 2.34 2.48 2df0A16 GLU 4 HG3 0.05 -0.00 0.02 -0.04 2.34 2.36 2df0A16 ALA 5 H 0.20 -0.11 -0.31 -0.55 8.40 7.62 2df0A16 ALA 5 HA 0.03 -0.02 0.29 -0.75 4.34 3.88 2df0A16 ALA 5 HB3 -0.02 0.04 -0.07 -0.04 1.41 1.32 2df0A16 PRO 6 HA 0.04 0.13 0.44 -0.51 4.44 4.54 2df0A16 PRO 6 HB2 0.14 -0.04 -0.18 -0.04 2.28 2.16 2df0A16 PRO 6 HB3 0.09 0.02 0.06 -0.04 2.02 2.15 2df0A16 PRO 6 HG2 0.43 -0.01 0.00 -0.04 2.03 2.41 2df0A16 PRO 6 HG3 0.14 0.07 -0.02 -0.04 2.03 2.18 2df0A16 PRO 6 HD2 0.18 0.12 0.09 -0.04 3.68 4.02 2df0A16 PRO 6 HD3 0.36 -0.00 0.06 -0.04 3.65 4.02 2df0A16 GLY 7 H 0.02 0.10 0.05 -0.55 8.43 8.06 2df0A16 GLY 7 HA2 -0.02 0.16 0.35 -0.51 4.01 3.99 2df0A16 GLY 7 HA3 0.00 0.03 0.36 -0.51 4.01 3.90 2df0A16 GLU 8 H -0.08 0.51 0.23 -0.55 8.60 8.72 2df0A16 GLU 8 HA -0.07 0.04 0.37 -0.75 4.29 3.88 2df0A16 GLU 8 HB2 -0.01 0.01 -0.60 -0.04 2.09 1.45 2df0A16 GLU 8 HB3 0.01 0.06 0.03 -0.04 1.99 2.05 2df0A16 GLU 8 HG2 -0.00 0.00 -0.03 -0.04 2.34 2.26 2df0A16 GLU 8 HG3 -0.02 0.00 0.03 -0.04 2.34 2.31 2df0A16 ASP 9 H 0.04 0.72 -0.12 -0.55 8.40 8.50 2df0A16 ASP 9 HA 0.28 -0.02 0.51 -0.75 4.63 4.66 2df0A16 ASP 9 HB2 0.07 0.03 -0.40 -0.04 2.71 2.38 2df0A16 ASP 9 HB3 0.07 0.01 0.14 -0.04 2.70 2.88 2df0A16 ALA 10 H 0.30 0.06 -0.01 -0.55 8.40 8.21 2df0A16 ALA 10 HA 0.07 0.04 0.34 -0.75 4.34 4.04 2df0A16 ALA 10 HB3 0.11 -0.03 -0.03 -0.04 1.41 1.41 2df0A16 SER 11 H 0.03 0.07 0.17 -0.55 8.46 8.18 2df0A16 SER 11 HA 0.02 0.06 0.34 -0.75 4.49 4.15 2df0A16 SER 11 HB2 0.01 -0.00 -0.10 -0.04 3.95 3.82 2df0A16 SER 11 HB3 0.01 0.08 0.10 -0.04 3.93 4.07 2df0A16 PRO 12 HA 0.02 0.13 0.64 -0.51 4.44 4.72 2df0A16 PRO 12 HB2 0.01 0.03 0.23 -0.04 2.28 2.51 2df0A16 PRO 12 HB3 0.01 0.04 0.14 -0.04 2.02 2.18 2df0A16 PRO 12 HG2 0.01 0.04 0.09 -0.04 2.03 2.12 2df0A16 PRO 12 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2df0A16 PRO 12 HD2 0.01 0.09 0.12 -0.04 3.68 3.86 2df0A16 PRO 12 HD3 0.01 0.07 0.15 -0.04 3.65 3.84 2df0A16 GLU 13 H 0.03 0.71 -0.20 -0.55 8.60 8.60 2df0A16 GLU 13 HA 0.04 0.05 0.27 -0.75 4.29 3.89 2df0A16 GLU 13 HB2 0.02 0.28 -0.12 -0.04 2.09 2.22 2df0A16 GLU 13 HB3 0.02 -0.09 0.23 -0.04 1.99 2.11 2df0A16 GLU 13 HG2 0.03 -0.02 0.01 -0.04 2.34 2.32 2df0A16 GLU 13 HG3 0.03 0.01 -0.07 -0.04 2.34 2.27 2df0A16 GLU 14 H 0.03 0.72 0.01 -0.55 8.60 8.82 2df0A16 GLU 14 HA -0.02 0.18 0.88 -0.75 4.29 4.57 2df0A16 GLU 14 HB2 0.00 0.01 -0.13 -0.04 2.09 1.94 2df0A16 GLU 14 HB3 -0.01 -0.04 -0.11 -0.04 1.99 1.78 2df0A16 GLU 14 HG2 -0.01 0.12 -0.09 -0.04 2.34 2.32 2df0A16 GLU 14 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.27 2df0A16 LEU 15 H -0.06 0.22 0.08 -0.55 8.37 8.07 2df0A16 LEU 15 HA -0.12 0.05 0.35 -0.75 4.35 3.88 2df0A16 LEU 15 HB2 0.09 0.22 -0.30 -0.04 1.64 1.61 2df0A16 LEU 15 HB3 0.14 -0.00 0.08 -0.04 1.64 1.82 2df0A16 LEU 15 HG 0.05 0.02 -0.03 -0.04 1.64 1.64 2df0A16 LEU 15 HD13 -0.35 0.00 0.05 -0.04 0.93 0.59 2df0A16 LEU 15 HD23 -0.05 0.00 -0.11 -0.04 0.89 0.69 2df0A16 ASN 16 H -0.14 0.20 -1.53 -0.55 8.53 6.51 2df0A16 ASN 16 HA -0.39 0.15 0.33 -0.75 4.76 4.09 2df0A16 ASN 16 HB2 0.04 0.11 -0.07 -0.04 2.88 2.92 2df0A16 ASN 16 HB3 -0.04 -0.01 -0.04 -0.04 2.79 2.66 2df0A16 ASN 16 HD21 0.15 0.04 0.01 -0.04 7.03 7.20 2df0A16 ASN 16 HD22 0.10 0.03 -0.01 -0.04 7.74 7.81 2df0A16 ARG 17 H -0.12 0.17 -0.19 -0.55 8.46 7.77 2df0A16 ARG 17 HA -0.04 0.11 0.48 -0.75 4.34 4.13 2df0A16 ARG 17 HB2 -0.02 0.05 0.02 -0.04 1.90 1.91 2df0A16 ARG 17 HB3 -0.01 0.08 0.10 -0.04 1.80 1.92 2df0A16 ARG 17 HG2 -0.01 0.10 0.02 -0.04 1.67 1.73 2df0A16 ARG 17 HG3 -0.04 -0.03 0.04 -0.04 1.67 1.60 2df0A16 ARG 17 HD2 -0.03 0.10 0.01 -0.04 3.22 3.26 2df0A16 ARG 17 HD3 -0.06 -0.21 -0.06 -0.04 3.22 2.85 2df0A16 TYR 18 H -0.26 0.33 -0.96 -0.55 8.29 6.85 2df0A16 TYR 18 HA -0.08 0.17 0.72 -0.75 4.56 4.62 2df0A16 TYR 18 HB2 -0.10 -0.01 0.08 -0.04 3.06 3.00 2df0A16 TYR 18 HB3 -0.31 0.11 0.23 -0.04 2.98 2.97 2df0A16 TYR 18 HD2 0.02 0.05 0.05 -0.04 7.15 7.23 2df0A16 TYR 18 HE2 0.15 0.01 -0.01 -0.04 6.85 6.96 2df0A16 TYR 19 H -0.71 0.51 0.09 -0.55 8.29 7.63 2df0A16 TYR 19 HA -0.32 0.15 0.74 -0.75 4.56 4.37 2df0A16 TYR 19 HB2 -0.05 0.05 0.09 -0.04 3.06 3.11 2df0A16 TYR 19 HB3 -0.15 -0.00 0.11 -0.04 2.98 2.90 2df0A16 TYR 19 HD2 0.11 -0.03 0.01 -0.04 7.15 7.20 2df0A16 TYR 19 HE2 0.14 -0.03 -0.02 -0.04 6.85 6.90 2df0A16 ALA 20 H -0.08 0.06 -0.39 -0.55 8.40 7.44 2df0A16 ALA 20 HA 0.05 0.19 0.80 -0.75 4.34 4.63 2df0A16 ALA 20 HB3 0.02 -0.03 0.06 -0.04 1.41 1.42 2df0A16 SER 21 H -0.00 0.43 -0.09 -0.55 8.46 8.26 2df0A16 SER 21 HA 0.08 0.08 0.60 -0.75 4.49 4.50 2df0A16 SER 21 HB2 0.02 -0.01 0.11 -0.04 3.95 4.03 2df0A16 SER 21 HB3 0.02 0.04 0.21 -0.04 3.93 4.16 2df0A16 LEU 22 H -0.03 0.26 -0.37 -0.55 8.37 7.68 2df0A16 LEU 22 HA 0.15 0.11 0.55 -0.75 4.35 4.40 2df0A16 LEU 22 HB2 -0.20 0.34 0.39 -0.04 1.64 2.12 2df0A16 LEU 22 HB3 -0.03 0.01 -0.04 -0.04 1.64 1.55 2df0A16 LEU 22 HG 0.05 0.08 0.02 -0.04 1.64 1.75 2df0A16 LEU 22 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.81 2df0A16 LEU 22 HD23 -0.47 -0.04 -0.05 -0.04 0.89 0.28 2df0A16 ARG 23 H 0.05 0.04 -0.85 -0.55 8.46 7.14 2df0A16 ARG 23 HA 0.01 0.05 0.60 -0.75 4.34 4.26 2df0A16 ARG 23 HB2 0.04 0.34 0.32 -0.04 1.90 2.56 2df0A16 ARG 23 HB3 0.03 0.07 0.22 -0.04 1.80 2.07 2df0A16 ARG 23 HG2 -0.02 -0.02 -0.01 -0.04 1.67 1.58 2df0A16 ARG 23 HG3 -0.03 -0.09 0.03 -0.04 1.67 1.54 2df0A16 ARG 23 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 2df0A16 ARG 23 HD3 -0.01 -0.02 0.07 -0.04 3.22 3.23 2df0A16 HIS 24 H 0.14 0.57 -0.16 -0.55 8.41 8.41 2df0A16 HIS 24 HA 0.01 0.04 0.50 -0.75 4.63 4.43 2df0A16 HIS 24 HB2 0.03 0.09 0.18 -0.04 3.26 3.52 2df0A16 HIS 24 HB3 0.05 0.06 0.03 -0.04 3.20 3.30 2df0A16 HIS 24 HD2 0.02 -0.01 0.03 -0.04 6.97 6.96 2df0A16 HIS 24 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70 2df0A16 TYR 25 H 0.24 0.43 -0.26 -0.55 8.29 8.15 2df0A16 TYR 25 HA 0.05 0.02 0.50 -0.75 4.56 4.37 2df0A16 TYR 25 HB2 0.02 -0.03 0.12 -0.04 3.06 3.13 2df0A16 TYR 25 HB3 0.01 0.03 0.23 -0.04 2.98 3.21 2df0A16 TYR 25 HD2 0.00 -0.03 0.07 -0.04 7.15 7.15 2df0A16 TYR 25 HE2 0.01 0.16 0.06 -0.04 6.85 7.04 2df0A16 LEU 26 H 0.01 0.53 -0.28 -0.55 8.37 8.08 2df0A16 LEU 26 HA -0.42 0.03 0.38 -0.75 4.35 3.59 2df0A16 LEU 26 HB2 -0.04 0.25 0.35 -0.04 1.64 2.16 2df0A16 LEU 26 HB3 -0.07 -0.02 0.13 -0.04 1.64 1.64 2df0A16 LEU 26 HG -0.13 -0.03 0.04 -0.04 1.64 1.49 2df0A16 LEU 26 HD13 -0.01 0.04 0.03 -0.04 0.93 0.95 2df0A16 LEU 26 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 2df0A16 ASN 27 H -0.05 0.79 0.04 -0.55 8.53 8.77 2df0A16 ASN 27 HA -0.05 -0.01 0.37 -0.75 4.76 4.31 2df0A16 ASN 27 HB2 -0.06 0.16 0.18 -0.04 2.88 3.11 2df0A16 ASN 27 HB3 -0.04 0.03 0.01 -0.04 2.79 2.74 2df0A16 ASN 27 HD21 -0.09 -0.00 -0.01 -0.04 7.03 6.88 2df0A16 ASN 27 HD22 -0.06 -0.04 0.00 -0.04 7.74 7.61 2df0A16 LEU 28 H -0.01 0.40 -0.52 -0.55 8.37 7.70 2df0A16 LEU 28 HA 0.01 0.02 0.54 -0.75 4.35 4.16 2df0A16 LEU 28 HB2 0.09 -0.01 0.13 -0.04 1.64 1.80 2df0A16 LEU 28 HB3 0.03 0.15 0.24 -0.04 1.64 2.02 2df0A16 LEU 28 HG 0.01 -0.06 -0.34 -0.04 1.64 1.21 2df0A16 LEU 28 HD13 0.04 -0.02 0.02 -0.04 0.93 0.93 2df0A16 LEU 28 HD23 0.09 -0.00 -0.01 -0.04 0.89 0.92 2df0A16 VAL 29 H -0.20 0.85 0.13 -0.55 8.24 8.47 2df0A16 VAL 29 HA -0.05 -0.05 0.28 -0.75 4.13 3.55 2df0A16 VAL 29 HB -0.50 0.04 0.17 -0.04 2.12 1.78 2df0A16 VAL 29 HG13 -0.50 0.03 0.01 -0.04 0.97 0.46 2df0A16 VAL 29 HG23 -0.02 -0.04 0.11 -0.04 0.95 0.96 2df0A16 THR 30 H -0.10 0.47 -0.61 -0.55 8.28 7.49 2df0A16 THR 30 HA -0.04 -0.02 0.49 -0.75 4.39 4.06 2df0A16 THR 30 HB -0.03 -0.08 0.05 -0.04 4.32 4.21 2df0A16 THR 30 HG23 -0.06 0.09 -0.01 -0.04 1.22 1.19 2df0A16 ARG 31 H -0.03 0.79 -0.18 -0.55 8.46 8.49 2df0A16 ARG 31 HA -0.01 -0.02 0.39 -0.75 4.34 3.94 2df0A16 ARG 31 HB2 -0.01 0.35 0.19 -0.04 1.90 2.39 2df0A16 ARG 31 HB3 -0.01 -0.15 0.07 -0.04 1.80 1.66 2df0A16 ARG 31 HG2 -0.01 -0.03 -0.07 -0.04 1.67 1.52 2df0A16 ARG 31 HG3 -0.00 -0.01 0.07 -0.04 1.67 1.69 2df0A16 ARG 31 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 2df0A16 ARG 31 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 2df0A16 GLN 32 H -0.02 0.10 -0.13 -0.55 8.47 7.87 2df0A16 GLN 32 HA -0.02 0.19 0.87 -0.75 4.36 4.64 2df0A16 GLN 32 HB2 -0.05 -0.05 0.02 -0.04 2.15 2.03 2df0A16 GLN 32 HB3 -0.03 -0.05 -0.10 -0.04 2.02 1.80 2df0A16 GLN 32 HG2 -0.06 0.15 -0.43 -0.04 2.40 2.02 2df0A16 GLN 32 HG3 -0.05 -0.08 -0.07 -0.04 2.39 2.15 2df0A16 GLN 32 HE21 0.03 0.42 0.10 -0.04 6.97 7.48 2df0A16 GLN 32 HE22 0.03 -0.04 0.14 -0.04 7.69 7.77 2df0A16 ARG 33 H -0.01 0.19 0.05 -0.55 8.46 8.13 2df0A16 ARG 33 HA 0.03 0.10 0.36 -0.75 4.34 4.07 2df0A16 ARG 33 HB2 0.01 0.11 -0.20 -0.04 1.90 1.77 2df0A16 ARG 33 HB3 0.05 -0.30 0.30 -0.04 1.80 1.81 2df0A16 ARG 33 HG2 0.01 -0.01 0.01 -0.04 1.67 1.63 2df0A16 ARG 33 HG3 -0.02 0.01 0.03 -0.04 1.67 1.65 2df0A16 ARG 33 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 2df0A16 ARG 33 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2df0A16 TYR 34 H 0.09 0.22 0.17 -0.55 8.29 8.22 2df0A16 TYR 34 HA 0.00 0.13 0.20 -0.75 4.56 4.14 2df0A16 TYR 34 HB2 0.00 0.03 -0.31 -0.04 3.06 2.75 2df0A16 TYR 34 HB3 0.00 -0.03 0.03 -0.04 2.98 2.94 2df0A16 TYR 34 HD2 0.01 0.04 0.03 -0.04 7.15 7.19 2df0A16 TYR 34 HE2 0.01 -0.02 0.01 -0.04 6.85 6.81