============================================================================= 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 22.745 1.000 -0.342 -99.200 -91.000 TYR 19 0.840 23.255 -3.646 0.093 -99.200 -91.000 HIS 24 0.900 36.020 0.547 -5.418 -99.200 -91.000 TYR 25 0.840 32.875 5.699 2.197 -99.200 -91.000 TYR 34 0.840 44.947 4.894 16.094 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2df0A1 ILE 1 HA 0.02 -0.09 0.22 -0.75 4.18 3.58 2df0A1 ILE 1 HB 0.02 0.02 -0.09 -0.04 1.89 1.80 2df0A1 ILE 1 HG12 0.03 -0.00 0.02 -0.04 1.49 1.49 2df0A1 ILE 1 HG13 0.04 -0.02 0.09 -0.04 1.21 1.28 2df0A1 ILE 1 HG23 0.02 -0.00 0.03 -0.04 0.93 0.93 2df0A1 ILE 1 HD13 0.05 -0.00 -0.07 -0.04 0.88 0.81 2df0A1 LYS 2 H 0.01 0.17 0.14 -0.55 8.42 8.18 2df0A1 LYS 2 HA -0.00 0.27 0.91 -0.75 4.32 4.74 2df0A1 LYS 2 HB2 0.02 -0.09 0.06 -0.04 1.87 1.82 2df0A1 LYS 2 HB3 0.04 -0.04 0.13 -0.04 1.79 1.89 2df0A1 LYS 2 HG2 0.05 0.14 -0.61 -0.04 1.46 1.00 2df0A1 LYS 2 HG3 0.04 -0.00 -0.06 -0.04 1.46 1.40 2df0A1 LYS 2 HD2 0.09 -0.03 -0.01 -0.04 1.69 1.70 2df0A1 LYS 2 HD3 0.20 -0.04 0.02 -0.04 1.68 1.82 2df0A1 LYS 2 HE2 0.12 0.11 -0.05 -0.04 2.99 3.12 2df0A1 LYS 2 HE3 0.07 0.02 -0.06 -0.04 2.99 2.97 2df0A1 PRO 3 HA -0.14 0.16 0.51 -0.51 4.44 4.46 2df0A1 PRO 3 HB2 -0.26 0.05 0.06 -0.04 2.28 2.09 2df0A1 PRO 3 HB3 -0.33 0.06 0.06 -0.04 2.02 1.76 2df0A1 PRO 3 HG2 -0.23 -0.03 -0.11 -0.04 2.03 1.63 2df0A1 PRO 3 HG3 -0.19 0.06 0.03 -0.04 2.03 1.89 2df0A1 PRO 3 HD2 -0.16 0.02 0.19 -0.04 3.68 3.69 2df0A1 PRO 3 HD3 -0.09 0.23 0.16 -0.04 3.65 3.91 2df0A1 GLU 4 H -0.04 -0.01 -0.77 -0.55 8.60 7.23 2df0A1 GLU 4 HA -0.00 -0.03 0.23 -0.75 4.29 3.74 2df0A1 GLU 4 HB2 -0.05 0.20 0.04 -0.04 2.09 2.24 2df0A1 GLU 4 HB3 -0.02 -0.01 0.08 -0.04 1.99 1.99 2df0A1 GLU 4 HG2 -0.03 0.06 -0.18 -0.04 2.34 2.15 2df0A1 GLU 4 HG3 -0.02 0.00 -0.04 -0.04 2.34 2.24 2df0A1 ALA 5 H 0.02 0.05 -0.02 -0.55 8.40 7.90 2df0A1 ALA 5 HA -0.04 0.22 0.62 -0.75 4.34 4.39 2df0A1 ALA 5 HB3 -0.13 -0.00 0.04 -0.04 1.41 1.27 2df0A1 PRO 6 HA 0.05 -0.02 0.38 -0.51 4.44 4.34 2df0A1 PRO 6 HB2 0.01 0.08 0.17 -0.04 2.28 2.50 2df0A1 PRO 6 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 2df0A1 PRO 6 HG2 0.04 0.08 0.06 -0.04 2.03 2.17 2df0A1 PRO 6 HG3 0.00 0.03 0.06 -0.04 2.03 2.09 2df0A1 PRO 6 HD2 0.08 0.13 0.01 -0.04 3.68 3.86 2df0A1 PRO 6 HD3 0.30 -0.00 0.19 -0.04 3.65 4.10 2df0A1 GLY 7 H 0.02 0.71 -0.08 -0.55 8.43 8.54 2df0A1 GLY 7 HA2 0.00 0.23 0.77 -0.51 4.01 4.50 2df0A1 GLY 7 HA3 0.00 0.07 0.16 -0.51 4.01 3.73 2df0A1 GLU 8 H 0.01 -0.02 -0.08 -0.55 8.60 7.96 2df0A1 GLU 8 HA 0.00 0.29 0.93 -0.75 4.29 4.75 2df0A1 GLU 8 HB2 0.01 0.11 0.11 -0.04 2.09 2.28 2df0A1 GLU 8 HB3 0.01 -0.53 0.27 -0.04 1.99 1.71 2df0A1 GLU 8 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 2df0A1 GLU 8 HG3 0.01 -0.06 0.01 -0.04 2.34 2.25 2df0A1 ASP 9 H 0.01 -0.05 0.14 -0.55 8.40 7.95 2df0A1 ASP 9 HA -0.00 0.37 0.77 -0.75 4.63 5.01 2df0A1 ASP 9 HB2 0.00 0.10 -0.02 -0.04 2.71 2.75 2df0A1 ASP 9 HB3 0.00 -0.38 0.18 -0.04 2.70 2.47 2df0A1 ALA 10 H 0.01 -0.04 0.22 -0.55 8.40 8.04 2df0A1 ALA 10 HA 0.00 -0.28 0.07 -0.75 4.34 3.38 2df0A1 ALA 10 HB3 -0.03 0.09 -0.10 -0.04 1.41 1.33 2df0A1 SER 11 H 0.00 -0.14 -0.13 -0.55 8.46 7.65 2df0A1 SER 11 HA -0.00 0.30 0.89 -0.75 4.49 4.92 2df0A1 SER 11 HB2 -0.00 0.00 0.07 -0.04 3.95 3.98 2df0A1 SER 11 HB3 -0.00 0.07 0.01 -0.04 3.93 3.96 2df0A1 PRO 12 HA 0.01 0.20 0.49 -0.51 4.44 4.62 2df0A1 PRO 12 HB2 0.01 0.08 0.01 -0.04 2.28 2.34 2df0A1 PRO 12 HB3 0.01 0.12 0.13 -0.04 2.02 2.23 2df0A1 PRO 12 HG2 0.01 -0.19 0.16 -0.04 2.03 1.98 2df0A1 PRO 12 HG3 0.00 0.18 0.10 -0.04 2.03 2.28 2df0A1 PRO 12 HD2 0.00 -0.41 0.23 -0.04 3.68 3.47 2df0A1 PRO 12 HD3 0.00 0.31 0.15 -0.04 3.65 4.07 2df0A1 GLU 13 H 0.01 -0.23 0.01 -0.55 8.60 7.84 2df0A1 GLU 13 HA 0.03 0.14 0.34 -0.75 4.29 4.05 2df0A1 GLU 13 HB2 0.02 0.17 -0.46 -0.04 2.09 1.78 2df0A1 GLU 13 HB3 0.02 0.00 -0.02 -0.04 1.99 1.95 2df0A1 GLU 13 HG2 0.04 -0.15 0.22 -0.04 2.34 2.40 2df0A1 GLU 13 HG3 0.02 0.15 0.13 -0.04 2.34 2.60 2df0A1 GLU 14 H 0.02 -0.12 0.14 -0.55 8.60 8.09 2df0A1 GLU 14 HA 0.04 0.27 0.58 -0.75 4.29 4.42 2df0A1 GLU 14 HB2 0.02 -0.30 0.29 -0.04 2.09 2.05 2df0A1 GLU 14 HB3 0.03 0.22 0.20 -0.04 1.99 2.40 2df0A1 GLU 14 HG2 0.01 0.03 0.15 -0.04 2.34 2.49 2df0A1 GLU 14 HG3 0.02 0.20 0.03 -0.04 2.34 2.54 2df0A1 LEU 15 H 0.04 -0.01 -0.47 -0.55 8.37 7.39 2df0A1 LEU 15 HA 0.00 0.24 0.84 -0.75 4.35 4.67 2df0A1 LEU 15 HB2 -0.02 0.17 0.01 -0.04 1.64 1.76 2df0A1 LEU 15 HB3 0.05 0.04 -0.06 -0.04 1.64 1.63 2df0A1 LEU 15 HG -0.33 -0.06 0.09 -0.04 1.64 1.30 2df0A1 LEU 15 HD13 -0.21 0.08 0.06 -0.04 0.93 0.81 2df0A1 LEU 15 HD23 0.12 0.02 -0.05 -0.04 0.89 0.94 2df0A1 ASN 16 H 0.09 0.04 -0.16 -0.55 8.53 7.96 2df0A1 ASN 16 HA 0.25 0.16 0.55 -0.75 4.76 4.97 2df0A1 ASN 16 HB2 0.07 -0.03 0.17 -0.04 2.88 3.06 2df0A1 ASN 16 HB3 0.07 0.07 0.04 -0.04 2.79 2.93 2df0A1 ASN 16 HD21 0.08 -0.06 0.01 -0.04 7.03 7.02 2df0A1 ASN 16 HD22 0.04 0.06 0.02 -0.04 7.74 7.82 2df0A1 ARG 17 H 0.08 0.46 -0.10 -0.55 8.46 8.36 2df0A1 ARG 17 HA 0.07 0.09 0.55 -0.75 4.34 4.29 2df0A1 ARG 17 HB2 0.04 0.03 0.09 -0.04 1.90 2.02 2df0A1 ARG 17 HB3 0.02 0.02 0.12 -0.04 1.80 1.92 2df0A1 ARG 17 HG2 0.01 0.02 0.01 -0.04 1.67 1.67 2df0A1 ARG 17 HG3 0.03 -0.00 -0.00 -0.04 1.67 1.66 2df0A1 ARG 17 HD2 0.01 -0.00 0.00 -0.04 3.22 3.18 2df0A1 ARG 17 HD3 0.00 0.04 -0.01 -0.04 3.22 3.21 2df0A1 TYR 18 H 0.14 -0.04 -1.24 -0.55 8.29 6.60 2df0A1 TYR 18 HA -0.08 0.10 0.67 -0.75 4.56 4.50 2df0A1 TYR 18 HB2 -0.14 0.11 0.22 -0.04 3.06 3.21 2df0A1 TYR 18 HB3 -0.27 0.28 0.31 -0.04 2.98 3.26 2df0A1 TYR 18 HD2 -0.94 -0.01 -0.11 -0.04 7.15 6.04 2df0A1 TYR 18 HE2 -0.32 -0.01 -0.00 -0.04 6.85 6.48 2df0A1 TYR 19 H 0.20 0.49 -0.08 -0.55 8.29 8.35 2df0A1 TYR 19 HA 0.02 0.10 0.52 -0.75 4.56 4.45 2df0A1 TYR 19 HB2 0.10 0.12 0.14 -0.04 3.06 3.39 2df0A1 TYR 19 HB3 0.09 -0.00 0.11 -0.04 2.98 3.13 2df0A1 TYR 19 HD2 0.15 0.04 0.08 -0.04 7.15 7.38 2df0A1 TYR 19 HE2 0.09 -0.02 -0.03 -0.04 6.85 6.86 2df0A1 ALA 20 H 0.12 0.12 -0.40 -0.55 8.40 7.70 2df0A1 ALA 20 HA 0.08 0.14 0.55 -0.75 4.34 4.35 2df0A1 ALA 20 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 2df0A1 SER 21 H 0.02 0.64 -0.07 -0.55 8.46 8.50 2df0A1 SER 21 HA 0.08 0.06 0.63 -0.75 4.49 4.51 2df0A1 SER 21 HB2 0.00 -0.01 0.08 -0.04 3.95 3.99 2df0A1 SER 21 HB3 0.01 -0.01 0.17 -0.04 3.93 4.06 2df0A1 LEU 22 H -0.07 0.36 -0.32 -0.55 8.37 7.79 2df0A1 LEU 22 HA 0.05 0.06 0.47 -0.75 4.35 4.18 2df0A1 LEU 22 HB2 -0.33 0.40 0.25 -0.04 1.64 1.92 2df0A1 LEU 22 HB3 -0.02 0.05 0.08 -0.04 1.64 1.72 2df0A1 LEU 22 HG 0.01 0.01 -0.02 -0.04 1.64 1.59 2df0A1 LEU 22 HD13 0.08 -0.01 0.08 -0.04 0.93 1.03 2df0A1 LEU 22 HD23 -0.40 -0.01 0.03 -0.04 0.89 0.47 2df0A1 ARG 23 H 0.07 0.31 -0.47 -0.55 8.46 7.82 2df0A1 ARG 23 HA 0.06 0.04 0.44 -0.75 4.34 4.12 2df0A1 ARG 23 HB2 0.08 0.05 0.17 -0.04 1.90 2.15 2df0A1 ARG 23 HB3 0.08 0.01 0.27 -0.04 1.80 2.12 2df0A1 ARG 23 HG2 0.06 -0.01 -0.05 -0.04 1.67 1.63 2df0A1 ARG 23 HG3 0.06 -0.07 -0.13 -0.04 1.67 1.49 2df0A1 ARG 23 HD2 0.05 0.02 0.03 -0.04 3.22 3.28 2df0A1 ARG 23 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.20 2df0A1 HIS 24 H 0.16 0.63 -0.18 -0.55 8.41 8.48 2df0A1 HIS 24 HA 0.02 0.03 0.45 -0.75 4.63 4.37 2df0A1 HIS 24 HB2 0.03 0.18 0.20 -0.04 3.26 3.62 2df0A1 HIS 24 HB3 0.04 0.03 0.08 -0.04 3.20 3.32 2df0A1 HIS 24 HD2 0.01 -0.00 0.03 -0.04 6.97 6.96 2df0A1 HIS 24 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 2df0A1 TYR 25 H 0.20 0.60 -0.19 -0.55 8.29 8.36 2df0A1 TYR 25 HA -0.06 0.01 0.49 -0.75 4.56 4.24 2df0A1 TYR 25 HB2 -0.02 -0.03 0.12 -0.04 3.06 3.08 2df0A1 TYR 25 HB3 -0.03 0.15 0.22 -0.04 2.98 3.28 2df0A1 TYR 25 HD2 -0.04 0.02 0.04 -0.04 7.15 7.12 2df0A1 TYR 25 HE2 -0.03 -0.00 -0.03 -0.04 6.85 6.75 2df0A1 LEU 26 H -0.00 0.55 -0.25 -0.55 8.37 8.12 2df0A1 LEU 26 HA -0.41 -0.01 0.39 -0.75 4.35 3.57 2df0A1 LEU 26 HB2 -0.01 0.27 0.27 -0.04 1.64 2.12 2df0A1 LEU 26 HB3 -0.05 0.00 0.08 -0.04 1.64 1.64 2df0A1 LEU 26 HG -0.11 -0.04 0.03 -0.04 1.64 1.48 2df0A1 LEU 26 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 2df0A1 LEU 26 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2df0A1 ASN 27 H -0.04 0.78 0.02 -0.55 8.53 8.74 2df0A1 ASN 27 HA -0.05 -0.01 0.36 -0.75 4.76 4.31 2df0A1 ASN 27 HB2 0.01 0.22 0.19 -0.04 2.88 3.26 2df0A1 ASN 27 HB3 -0.03 0.01 -0.05 -0.04 2.79 2.67 2df0A1 ASN 27 HD21 0.06 -0.01 -0.01 -0.04 7.03 7.03 2df0A1 ASN 27 HD22 0.03 -0.04 -0.00 -0.04 7.74 7.68 2df0A1 LEU 28 H -0.14 0.33 -0.60 -0.55 8.37 7.41 2df0A1 LEU 28 HA -0.10 0.04 0.53 -0.75 4.35 4.07 2df0A1 LEU 28 HB2 -0.18 0.02 0.10 -0.04 1.64 1.54 2df0A1 LEU 28 HB3 -0.11 0.08 0.23 -0.04 1.64 1.80 2df0A1 LEU 28 HG -0.06 -0.04 -0.26 -0.04 1.64 1.24 2df0A1 LEU 28 HD13 -0.08 -0.02 -0.00 -0.04 0.93 0.79 2df0A1 LEU 28 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 2df0A1 VAL 29 H -0.28 0.87 0.16 -0.55 8.24 8.44 2df0A1 VAL 29 HA -0.10 -0.03 0.34 -0.75 4.13 3.59 2df0A1 VAL 29 HB -0.60 0.01 0.15 -0.04 2.12 1.64 2df0A1 VAL 29 HG13 -0.55 0.01 0.05 -0.04 0.97 0.45 2df0A1 VAL 29 HG23 -0.09 -0.03 0.01 -0.04 0.95 0.81 2df0A1 THR 30 H -0.15 0.54 -0.38 -0.55 8.28 7.74 2df0A1 THR 30 HA -0.06 0.03 0.56 -0.75 4.39 4.17 2df0A1 THR 30 HB -0.08 0.01 0.07 -0.04 4.32 4.28 2df0A1 THR 30 HG23 -0.05 0.03 -0.09 -0.04 1.22 1.06 2df0A1 ARG 31 H -0.06 0.30 -0.97 -0.55 8.46 7.18 2df0A1 ARG 31 HA -0.03 0.05 0.36 -0.75 4.34 3.96 2df0A1 ARG 31 HB2 -0.04 0.21 0.18 -0.04 1.90 2.20 2df0A1 ARG 31 HB3 -0.03 -0.10 -0.03 -0.04 1.80 1.60 2df0A1 ARG 31 HG2 -0.02 -0.07 0.06 -0.04 1.67 1.60 2df0A1 ARG 31 HG3 -0.04 0.07 0.12 -0.04 1.67 1.78 2df0A1 ARG 31 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 2df0A1 ARG 31 HD3 -0.02 -0.06 -0.00 -0.04 3.22 3.09 2df0A1 GLN 32 H -0.03 0.20 -0.15 -0.55 8.47 7.95 2df0A1 GLN 32 HA -0.00 0.13 0.61 -0.75 4.36 4.34 2df0A1 GLN 32 HB2 -0.02 -0.07 -0.06 -0.04 2.15 1.95 2df0A1 GLN 32 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.99 2df0A1 GLN 32 HG2 -0.04 0.01 -0.02 -0.04 2.40 2.31 2df0A1 GLN 32 HG3 -0.03 0.01 0.08 -0.04 2.39 2.41 2df0A1 GLN 32 HE21 -0.05 0.15 -0.32 -0.04 6.97 6.71 2df0A1 GLN 32 HE22 -0.01 0.16 -0.43 -0.04 7.69 7.37 2df0A1 ARG 33 H -0.01 0.05 -0.43 -0.55 8.46 7.51 2df0A1 ARG 33 HA 0.01 0.02 0.35 -0.75 4.34 3.97 2df0A1 ARG 33 HB2 0.04 0.10 0.24 -0.04 1.90 2.24 2df0A1 ARG 33 HB3 0.03 -0.07 0.04 -0.04 1.80 1.76 2df0A1 ARG 33 HG2 -0.00 0.51 -0.03 -0.04 1.67 2.10 2df0A1 ARG 33 HG3 0.01 0.01 -0.19 -0.04 1.67 1.45 2df0A1 ARG 33 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.11 2df0A1 ARG 33 HD3 0.01 -0.08 0.00 -0.04 3.22 3.11 2df0A1 TYR 34 H 0.11 0.69 0.01 -0.55 8.29 8.55 2df0A1 TYR 34 HA -0.01 0.22 0.70 -0.75 4.56 4.72 2df0A1 TYR 34 HB2 -0.01 0.00 -0.05 -0.04 3.06 2.96 2df0A1 TYR 34 HB3 -0.01 0.05 0.08 -0.04 2.98 3.06 2df0A1 TYR 34 HD2 -0.01 0.03 0.03 -0.04 7.15 7.17 2df0A1 TYR 34 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.80