============================================================================= 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 25.145 4.373 -3.863 -99.200 -91.000 TYR 19 0.840 23.381 0.378 -2.116 -99.200 -91.000 HIS 24 0.900 37.834 -1.625 -3.816 -99.200 -91.000 TYR 25 0.840 34.500 5.613 2.152 -99.200 -91.000 TYR 34 0.840 36.701 4.756 12.647 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2df0A19 ILE 1 HA -0.09 -0.08 0.12 -0.75 4.18 3.38 2df0A19 ILE 1 HB -0.05 0.02 -0.06 -0.04 1.89 1.75 2df0A19 ILE 1 HG12 -0.04 -0.01 0.02 -0.04 1.49 1.41 2df0A19 ILE 1 HG13 -0.03 0.01 0.03 -0.04 1.21 1.17 2df0A19 ILE 1 HG23 -0.13 -0.02 0.04 -0.04 0.93 0.79 2df0A19 ILE 1 HD13 -0.02 -0.00 -0.02 -0.04 0.88 0.79 2df0A19 LYS 2 H -0.08 0.02 0.04 -0.55 8.42 7.85 2df0A19 LYS 2 HA -0.01 0.00 0.39 -0.75 4.32 3.96 2df0A19 LYS 2 HB2 -0.01 -0.05 -0.36 -0.04 1.87 1.41 2df0A19 LYS 2 HB3 -0.00 0.05 0.22 -0.04 1.79 2.01 2df0A19 LYS 2 HG2 0.01 0.06 0.01 -0.04 1.46 1.50 2df0A19 LYS 2 HG3 0.01 -0.05 0.00 -0.04 1.46 1.38 2df0A19 LYS 2 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.59 2df0A19 LYS 2 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 2df0A19 LYS 2 HE2 0.01 0.10 -0.10 -0.04 2.99 2.96 2df0A19 LYS 2 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.88 2df0A19 PRO 3 HA 0.06 0.10 0.56 -0.51 4.44 4.66 2df0A19 PRO 3 HB2 0.27 0.08 -0.05 -0.04 2.28 2.53 2df0A19 PRO 3 HB3 0.16 0.01 0.05 -0.04 2.02 2.19 2df0A19 PRO 3 HG2 0.04 0.03 0.03 -0.04 2.03 2.09 2df0A19 PRO 3 HG3 0.01 0.02 0.05 -0.04 2.03 2.06 2df0A19 PRO 3 HD2 0.03 0.09 0.21 -0.04 3.68 3.96 2df0A19 PRO 3 HD3 -0.02 0.04 0.15 -0.04 3.65 3.78 2df0A19 GLU 4 H 0.01 0.13 0.16 -0.55 8.60 8.35 2df0A19 GLU 4 HA 0.02 0.18 0.90 -0.75 4.29 4.63 2df0A19 GLU 4 HB2 -0.04 0.02 0.00 -0.04 2.09 2.04 2df0A19 GLU 4 HB3 -0.01 -0.02 0.11 -0.04 1.99 2.04 2df0A19 GLU 4 HG2 -0.01 0.00 -0.07 -0.04 2.34 2.23 2df0A19 GLU 4 HG3 -0.02 -0.01 0.00 -0.04 2.34 2.27 2df0A19 ALA 5 H 0.02 0.10 0.11 -0.55 8.40 8.09 2df0A19 ALA 5 HA 0.08 0.10 0.43 -0.75 4.34 4.19 2df0A19 ALA 5 HB3 0.06 -0.00 0.02 -0.04 1.41 1.44 2df0A19 PRO 6 HA -0.05 0.13 0.58 -0.51 4.44 4.60 2df0A19 PRO 6 HB2 0.07 -0.09 0.17 -0.04 2.28 2.39 2df0A19 PRO 6 HB3 -0.04 0.02 0.08 -0.04 2.02 2.03 2df0A19 PRO 6 HG2 0.36 0.06 0.11 -0.04 2.03 2.52 2df0A19 PRO 6 HG3 -0.07 0.06 0.08 -0.04 2.03 2.06 2df0A19 PRO 6 HD2 0.19 0.10 0.15 -0.04 3.68 4.08 2df0A19 PRO 6 HD3 0.12 0.16 0.23 -0.04 3.65 4.12 2df0A19 GLY 7 H 0.09 0.27 0.15 -0.55 8.43 8.39 2df0A19 GLY 7 HA2 0.04 0.12 0.28 -0.51 4.01 3.94 2df0A19 GLY 7 HA3 0.03 0.06 0.36 -0.51 4.01 3.95 2df0A19 GLU 8 H 0.02 0.21 0.11 -0.55 8.60 8.40 2df0A19 GLU 8 HA 0.03 0.20 0.65 -0.75 4.29 4.41 2df0A19 GLU 8 HB2 0.02 0.00 0.08 -0.04 2.09 2.15 2df0A19 GLU 8 HB3 0.01 0.04 0.15 -0.04 1.99 2.15 2df0A19 GLU 8 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 2df0A19 GLU 8 HG3 0.02 0.04 -0.03 -0.04 2.34 2.34 2df0A19 ASP 9 H 0.02 0.02 -0.44 -0.55 8.40 7.46 2df0A19 ASP 9 HA 0.01 0.28 0.85 -0.75 4.63 5.02 2df0A19 ASP 9 HB2 0.01 0.04 -0.07 -0.04 2.71 2.65 2df0A19 ASP 9 HB3 0.01 -0.00 0.15 -0.04 2.70 2.81 2df0A19 ALA 10 H 0.02 0.33 -0.28 -0.55 8.40 7.92 2df0A19 ALA 10 HA 0.03 0.16 0.81 -0.75 4.34 4.59 2df0A19 ALA 10 HB3 0.07 0.03 0.09 -0.04 1.41 1.56 2df0A19 SER 11 H 0.01 0.23 -0.54 -0.55 8.46 7.62 2df0A19 SER 11 HA 0.01 0.09 0.23 -0.75 4.49 4.06 2df0A19 SER 11 HB2 0.02 -0.13 0.14 -0.04 3.95 3.93 2df0A19 SER 11 HB3 0.01 0.07 0.15 -0.04 3.93 4.12 2df0A19 PRO 12 HA -0.00 0.10 0.55 -0.51 4.44 4.58 2df0A19 PRO 12 HB2 0.00 0.02 0.01 -0.04 2.28 2.28 2df0A19 PRO 12 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 2df0A19 PRO 12 HG2 0.00 0.04 0.07 -0.04 2.03 2.11 2df0A19 PRO 12 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 2df0A19 PRO 12 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 2df0A19 PRO 12 HD3 0.01 0.11 0.13 -0.04 3.65 3.85 2df0A19 GLU 13 H 0.01 -0.04 -0.24 -0.55 8.60 7.79 2df0A19 GLU 13 HA -0.00 0.15 0.43 -0.75 4.29 4.12 2df0A19 GLU 13 HB2 -0.00 0.02 -0.60 -0.04 2.09 1.47 2df0A19 GLU 13 HB3 0.01 -0.11 0.14 -0.04 1.99 1.99 2df0A19 GLU 13 HG2 -0.03 -0.11 0.07 -0.04 2.34 2.24 2df0A19 GLU 13 HG3 -0.04 0.12 0.20 -0.04 2.34 2.58 2df0A19 GLU 14 H 0.03 0.93 0.29 -0.55 8.60 9.30 2df0A19 GLU 14 HA 0.05 0.11 0.91 -0.75 4.29 4.61 2df0A19 GLU 14 HB2 0.03 -0.00 -0.00 -0.04 2.09 2.07 2df0A19 GLU 14 HB3 0.04 0.03 -0.05 -0.04 1.99 1.98 2df0A19 GLU 14 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 2df0A19 GLU 14 HG3 0.03 0.02 0.07 -0.04 2.34 2.41 2df0A19 LEU 15 H 0.09 0.18 0.17 -0.55 8.37 8.27 2df0A19 LEU 15 HA 0.18 0.01 0.38 -0.75 4.35 4.18 2df0A19 LEU 15 HB2 0.29 0.36 0.02 -0.04 1.64 2.28 2df0A19 LEU 15 HB3 0.52 -0.02 0.19 -0.04 1.64 2.28 2df0A19 LEU 15 HG 0.02 0.03 -0.11 -0.04 1.64 1.53 2df0A19 LEU 15 HD13 -0.53 0.01 0.02 -0.04 0.93 0.40 2df0A19 LEU 15 HD23 -0.02 -0.01 0.05 -0.04 0.89 0.86 2df0A19 ASN 16 H 0.14 0.16 -0.95 -0.55 8.53 7.34 2df0A19 ASN 16 HA 0.15 0.14 0.34 -0.75 4.76 4.64 2df0A19 ASN 16 HB2 0.05 0.35 0.03 -0.04 2.88 3.27 2df0A19 ASN 16 HB3 0.06 -0.05 0.02 -0.04 2.79 2.77 2df0A19 ASN 16 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 2df0A19 ASN 16 HD22 0.03 -0.04 -0.10 -0.04 7.74 7.60 2df0A19 ARG 17 H 0.12 0.11 -0.20 -0.55 8.46 7.94 2df0A19 ARG 17 HA 0.07 0.14 0.60 -0.75 4.34 4.40 2df0A19 ARG 17 HB2 0.05 0.05 0.08 -0.04 1.90 2.03 2df0A19 ARG 17 HB3 0.05 0.08 0.06 -0.04 1.80 1.94 2df0A19 ARG 17 HG2 0.06 0.01 0.03 -0.04 1.67 1.73 2df0A19 ARG 17 HG3 0.10 -0.07 -0.09 -0.04 1.67 1.57 2df0A19 ARG 17 HD2 0.03 0.05 -0.01 -0.04 3.22 3.24 2df0A19 ARG 17 HD3 0.04 0.02 -0.02 -0.04 3.22 3.22 2df0A19 TYR 18 H 0.25 0.10 -0.41 -0.55 8.29 7.69 2df0A19 TYR 18 HA 0.01 0.13 0.76 -0.75 4.56 4.70 2df0A19 TYR 18 HB2 -0.02 0.03 0.12 -0.04 3.06 3.15 2df0A19 TYR 18 HB3 0.02 -0.09 0.22 -0.04 2.98 3.10 2df0A19 TYR 18 HD2 -0.10 0.05 0.06 -0.04 7.15 7.12 2df0A19 TYR 18 HE2 -0.61 -0.03 -0.02 -0.04 6.85 6.15 2df0A19 TYR 19 H 0.22 0.60 -0.06 -0.55 8.29 8.50 2df0A19 TYR 19 HA -0.43 0.09 0.51 -0.75 4.56 3.98 2df0A19 TYR 19 HB2 -0.01 0.11 0.20 -0.04 3.06 3.33 2df0A19 TYR 19 HB3 -0.06 -0.01 0.03 -0.04 2.98 2.90 2df0A19 TYR 19 HD2 0.09 0.11 -0.09 -0.04 7.15 7.21 2df0A19 TYR 19 HE2 0.14 -0.01 -0.01 -0.04 6.85 6.94 2df0A19 ALA 20 H 0.08 0.09 -0.36 -0.55 8.40 7.66 2df0A19 ALA 20 HA 0.06 0.13 0.52 -0.75 4.34 4.30 2df0A19 ALA 20 HB3 0.05 0.01 0.10 -0.04 1.41 1.54 2df0A19 SER 21 H 0.03 0.66 -0.02 -0.55 8.46 8.59 2df0A19 SER 21 HA 0.06 0.07 0.63 -0.75 4.49 4.51 2df0A19 SER 21 HB2 0.03 0.31 0.27 -0.04 3.95 4.53 2df0A19 SER 21 HB3 0.03 0.03 0.04 -0.04 3.93 3.99 2df0A19 LEU 22 H -0.06 0.32 -0.44 -0.55 8.37 7.64 2df0A19 LEU 22 HA 0.10 0.06 0.56 -0.75 4.35 4.31 2df0A19 LEU 22 HB2 -0.35 0.38 0.31 -0.04 1.64 1.94 2df0A19 LEU 22 HB3 -0.11 0.03 -0.04 -0.04 1.64 1.48 2df0A19 LEU 22 HG -0.18 -0.00 0.06 -0.04 1.64 1.48 2df0A19 LEU 22 HD13 -0.51 -0.01 -0.03 -0.04 0.93 0.34 2df0A19 LEU 22 HD23 0.13 -0.02 0.05 -0.04 0.89 1.01 2df0A19 ARG 23 H 0.03 0.24 -0.47 -0.55 8.46 7.70 2df0A19 ARG 23 HA -0.00 0.02 0.50 -0.75 4.34 4.11 2df0A19 ARG 23 HB2 0.04 0.33 0.27 -0.04 1.90 2.49 2df0A19 ARG 23 HB3 0.05 0.03 0.06 -0.04 1.80 1.90 2df0A19 ARG 23 HG2 -0.01 -0.09 0.14 -0.04 1.67 1.67 2df0A19 ARG 23 HG3 0.02 0.02 0.05 -0.04 1.67 1.72 2df0A19 ARG 23 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 2df0A19 ARG 23 HD3 0.02 0.02 -0.04 -0.04 3.22 3.17 2df0A19 HIS 24 H 0.15 0.45 -0.29 -0.55 8.41 8.17 2df0A19 HIS 24 HA 0.01 0.07 0.62 -0.75 4.63 4.57 2df0A19 HIS 24 HB2 0.02 0.12 0.20 -0.04 3.26 3.56 2df0A19 HIS 24 HB3 0.04 0.05 0.03 -0.04 3.20 3.28 2df0A19 HIS 24 HD2 0.01 -0.00 -0.00 -0.04 6.97 6.93 2df0A19 HIS 24 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.70 2df0A19 TYR 25 H 0.21 0.43 -0.31 -0.55 8.29 8.07 2df0A19 TYR 25 HA 0.01 0.04 0.54 -0.75 4.56 4.39 2df0A19 TYR 25 HB2 0.02 -0.02 0.14 -0.04 3.06 3.16 2df0A19 TYR 25 HB3 0.00 0.16 0.27 -0.04 2.98 3.37 2df0A19 TYR 25 HD2 -0.01 0.02 0.08 -0.04 7.15 7.20 2df0A19 TYR 25 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 2df0A19 LEU 26 H -0.10 0.59 -0.08 -0.55 8.37 8.23 2df0A19 LEU 26 HA -0.53 0.01 0.43 -0.75 4.35 3.51 2df0A19 LEU 26 HB2 -0.10 0.04 0.22 -0.04 1.64 1.75 2df0A19 LEU 26 HB3 -0.14 -0.02 -0.00 -0.04 1.64 1.45 2df0A19 LEU 26 HG -0.12 0.19 0.07 -0.04 1.64 1.74 2df0A19 LEU 26 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.77 2df0A19 LEU 26 HD23 -0.17 -0.01 -0.00 -0.04 0.89 0.66 2df0A19 ASN 27 H -0.11 0.77 -0.03 -0.55 8.53 8.61 2df0A19 ASN 27 HA -0.11 -0.01 0.39 -0.75 4.76 4.28 2df0A19 ASN 27 HB2 -0.13 0.27 0.27 -0.04 2.88 3.24 2df0A19 ASN 27 HB3 -0.21 -0.01 -0.03 -0.04 2.79 2.50 2df0A19 ASN 27 HD21 -0.10 0.01 0.01 -0.04 7.03 6.91 2df0A19 ASN 27 HD22 -0.05 -0.04 0.02 -0.04 7.74 7.62 2df0A19 LEU 28 H -0.15 0.24 -0.80 -0.55 8.37 7.11 2df0A19 LEU 28 HA -0.11 0.08 0.69 -0.75 4.35 4.26 2df0A19 LEU 28 HB2 -0.07 0.06 0.11 -0.04 1.64 1.70 2df0A19 LEU 28 HB3 0.00 0.06 0.25 -0.04 1.64 1.90 2df0A19 LEU 28 HG -0.02 -0.05 -0.23 -0.04 1.64 1.30 2df0A19 LEU 28 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 2df0A19 LEU 28 HD23 0.07 -0.02 -0.02 -0.04 0.89 0.88 2df0A19 VAL 29 H -0.17 0.89 0.21 -0.55 8.24 8.61 2df0A19 VAL 29 HA -0.05 -0.01 0.37 -0.75 4.13 3.69 2df0A19 VAL 29 HB -0.18 0.03 0.17 -0.04 2.12 2.10 2df0A19 VAL 29 HG13 -0.48 0.02 0.04 -0.04 0.97 0.52 2df0A19 VAL 29 HG23 0.01 -0.03 0.05 -0.04 0.95 0.94 2df0A19 THR 30 H -0.16 0.51 -0.48 -0.55 8.28 7.60 2df0A19 THR 30 HA -0.21 -0.04 0.51 -0.75 4.39 3.89 2df0A19 THR 30 HB -0.13 0.01 0.04 -0.04 4.32 4.20 2df0A19 THR 30 HG23 -0.10 0.01 -0.18 -0.04 1.22 0.91 2df0A19 ARG 31 H -0.10 0.37 -0.69 -0.55 8.46 7.48 2df0A19 ARG 31 HA -0.07 0.02 0.38 -0.75 4.34 3.92 2df0A19 ARG 31 HB2 -0.06 0.33 0.20 -0.04 1.90 2.33 2df0A19 ARG 31 HB3 -0.05 -0.10 0.02 -0.04 1.80 1.63 2df0A19 ARG 31 HG2 -0.04 -0.06 0.01 -0.04 1.67 1.54 2df0A19 ARG 31 HG3 -0.05 0.02 0.10 -0.04 1.67 1.70 2df0A19 ARG 31 HD2 -0.03 0.03 0.03 -0.04 3.22 3.21 2df0A19 ARG 31 HD3 -0.02 -0.05 -0.00 -0.04 3.22 3.11 2df0A19 GLN 32 H -0.11 0.15 -0.07 -0.55 8.47 7.90 2df0A19 GLN 32 HA -0.07 0.14 0.76 -0.75 4.36 4.44 2df0A19 GLN 32 HB2 -0.08 0.16 -0.01 -0.04 2.15 2.17 2df0A19 GLN 32 HB3 -0.04 -0.05 0.07 -0.04 2.02 1.96 2df0A19 GLN 32 HG2 -0.03 -0.04 0.03 -0.04 2.40 2.32 2df0A19 GLN 32 HG3 -0.06 -0.10 0.07 -0.04 2.39 2.26 2df0A19 GLN 32 HE21 -0.01 -0.02 0.09 -0.04 6.97 6.99 2df0A19 GLN 32 HE22 -0.01 -0.06 0.07 -0.04 7.69 7.65 2df0A19 ARG 33 H -0.25 0.05 -0.03 -0.55 8.46 7.68 2df0A19 ARG 33 HA -0.73 0.01 0.29 -0.75 4.34 3.16 2df0A19 ARG 33 HB2 -0.16 0.23 -0.37 -0.04 1.90 1.56 2df0A19 ARG 33 HB3 -0.19 -0.19 0.20 -0.04 1.80 1.58 2df0A19 ARG 33 HG2 -0.20 -0.08 0.07 -0.04 1.67 1.41 2df0A19 ARG 33 HG3 -0.22 0.03 0.05 -0.04 1.67 1.49 2df0A19 ARG 33 HD2 -0.07 -0.08 0.01 -0.04 3.22 3.04 2df0A19 ARG 33 HD3 -0.09 0.16 -0.02 -0.04 3.22 3.22 2df0A19 TYR 34 H -0.29 0.16 0.06 -0.55 8.29 7.67 2df0A19 TYR 34 HA -0.01 0.27 0.71 -0.75 4.56 4.78 2df0A19 TYR 34 HB2 -0.01 -0.00 0.06 -0.04 3.06 3.07 2df0A19 TYR 34 HB3 -0.00 0.03 0.03 -0.04 2.98 3.00 2df0A19 TYR 34 HD2 -0.01 0.04 -0.07 -0.04 7.15 7.07 2df0A19 TYR 34 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.76