============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 1 0.840 -8.990 -0.752 -11.728 -99.200 -91.000 TYR 20 0.840 -1.980 2.162 0.697 -99.200 -91.000 TYR 21 0.840 -5.346 2.185 -3.912 -99.200 -91.000 HIS 26 0.900 3.720 -10.110 -5.378 -99.200 -91.000 TYR 27 0.840 -0.797 -6.241 3.247 -99.200 -91.000 TYR 35 0.840 -12.997 -14.393 6.782 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fvnA13 TYR 1 H 0.11 0.00 0.04 -0.55 8.29 7.88 1fvnA13 TYR 1 HA 0.02 -0.02 0.22 -0.75 4.56 4.02 1fvnA13 TYR 1 HB2 0.02 -0.02 0.03 -0.04 3.06 3.05 1fvnA13 TYR 1 HB3 0.01 -0.04 0.07 -0.04 2.98 2.98 1fvnA13 TYR 1 HD2 0.03 -0.01 -0.04 -0.04 7.15 7.09 1fvnA13 TYR 1 HE2 0.04 -0.03 -0.06 -0.04 6.85 6.75 1fvnA13 PRO 2 HA -0.27 0.07 0.56 -0.51 4.44 4.29 1fvnA13 PRO 2 HB2 -0.10 0.11 -0.01 -0.04 2.28 2.24 1fvnA13 PRO 2 HB3 -0.09 0.00 0.10 -0.04 2.02 1.99 1fvnA13 PRO 2 HG2 -0.03 0.03 0.04 -0.04 2.03 2.03 1fvnA13 PRO 2 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 1fvnA13 PRO 2 HD2 0.03 0.09 0.16 -0.04 3.68 3.92 1fvnA13 PRO 2 HD3 0.01 0.06 0.15 -0.04 3.65 3.83 1fvnA13 SER 3 H -0.23 0.08 0.19 -0.55 8.46 7.96 1fvnA13 SER 3 HA -0.25 0.21 0.77 -0.75 4.49 4.47 1fvnA13 SER 3 HB2 -0.11 -0.02 0.07 -0.04 3.95 3.85 1fvnA13 SER 3 HB3 -0.06 -0.04 0.04 -0.04 3.93 3.84 1fvnA13 LYS 4 H -0.01 0.18 -0.03 -0.55 8.42 8.00 1fvnA13 LYS 4 HA -0.02 0.10 0.54 -0.75 4.32 4.18 1fvnA13 LYS 4 HB2 -0.02 0.08 0.07 -0.04 1.87 1.97 1fvnA13 LYS 4 HB3 -0.01 0.02 -0.24 -0.04 1.79 1.51 1fvnA13 LYS 4 HG2 -0.00 0.02 0.03 -0.04 1.46 1.47 1fvnA13 LYS 4 HG3 -0.01 -0.11 -0.21 -0.04 1.46 1.09 1fvnA13 LYS 4 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.66 1fvnA13 LYS 4 HD3 -0.00 0.00 -0.04 -0.04 1.68 1.60 1fvnA13 LYS 4 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1fvnA13 LYS 4 HE3 -0.01 -0.08 -0.03 -0.04 2.99 2.83 1fvnA13 PRO 5 HA 0.01 0.10 0.54 -0.51 4.44 4.58 1fvnA13 PRO 5 HB2 0.00 0.17 0.02 -0.04 2.28 2.42 1fvnA13 PRO 5 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 1fvnA13 PRO 5 HG2 -0.00 0.06 -0.02 -0.04 2.03 2.02 1fvnA13 PRO 5 HG3 -0.00 0.02 0.02 -0.04 2.03 2.03 1fvnA13 PRO 5 HD2 -0.01 0.07 0.12 -0.04 3.68 3.82 1fvnA13 PRO 5 HD3 -0.02 0.09 -0.01 -0.04 3.65 3.68 1fvnA13 ASP 6 H -0.00 -0.05 -0.32 -0.55 8.40 7.48 1fvnA13 ASP 6 HA -0.00 -0.09 0.29 -0.75 4.63 4.07 1fvnA13 ASP 6 HB2 -0.00 0.16 -0.51 -0.04 2.71 2.32 1fvnA13 ASP 6 HB3 -0.00 0.11 -0.11 -0.04 2.70 2.66 1fvnA13 ASN 7 H -0.00 0.01 0.11 -0.55 8.53 8.10 1fvnA13 ASN 7 HA -0.00 0.08 0.41 -0.75 4.76 4.49 1fvnA13 ASN 7 HB2 -0.00 -0.07 0.17 -0.04 2.88 2.93 1fvnA13 ASN 7 HB3 -0.00 0.00 -0.02 -0.04 2.79 2.73 1fvnA13 ASN 7 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.99 1fvnA13 ASN 7 HD22 -0.00 -0.00 0.00 -0.04 7.74 7.70 1fvnA13 PRO 8 HA -0.00 0.14 0.44 -0.51 4.44 4.50 1fvnA13 PRO 8 HB2 -0.00 -0.09 0.08 -0.04 2.28 2.22 1fvnA13 PRO 8 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 1fvnA13 PRO 8 HG2 -0.00 0.03 -0.02 -0.04 2.03 1.99 1fvnA13 PRO 8 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 1fvnA13 PRO 8 HD2 -0.00 -0.01 0.05 -0.04 3.68 3.68 1fvnA13 PRO 8 HD3 -0.00 0.07 0.18 -0.04 3.65 3.85 1fvnA13 GLY 9 H -0.00 -0.03 0.05 -0.55 8.43 7.90 1fvnA13 GLY 9 HA2 -0.00 -0.07 0.21 -0.51 4.01 3.64 1fvnA13 GLY 9 HA3 0.00 0.29 0.64 -0.51 4.01 4.43 1fvnA13 GLU 10 H -0.00 -0.00 0.13 -0.55 8.60 8.18 1fvnA13 GLU 10 HA 0.00 0.29 0.97 -0.75 4.29 4.80 1fvnA13 GLU 10 HB2 -0.00 -0.01 0.14 -0.04 2.09 2.18 1fvnA13 GLU 10 HB3 -0.00 0.06 0.08 -0.04 1.99 2.09 1fvnA13 GLU 10 HG2 0.00 0.10 -0.11 -0.04 2.34 2.29 1fvnA13 GLU 10 HG3 -0.00 -0.19 0.10 -0.04 2.34 2.21 1fvnA13 ASP 11 H -0.00 0.11 0.12 -0.55 8.40 8.09 1fvnA13 ASP 11 HA -0.00 0.17 0.68 -0.75 4.63 4.72 1fvnA13 ASP 11 HB2 -0.00 0.03 -0.23 -0.04 2.71 2.47 1fvnA13 ASP 11 HB3 -0.00 -0.02 0.07 -0.04 2.70 2.71 1fvnA13 ALA 12 H -0.00 0.35 0.15 -0.55 8.40 8.35 1fvnA13 ALA 12 HA -0.00 0.18 0.46 -0.75 4.34 4.23 1fvnA13 ALA 12 HB3 -0.01 0.05 -0.04 -0.04 1.41 1.37 1fvnA13 PRO 13 HA -0.01 0.14 0.58 -0.51 4.44 4.64 1fvnA13 PRO 13 HB2 -0.01 0.06 0.05 -0.04 2.28 2.34 1fvnA13 PRO 13 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 1fvnA13 PRO 13 HG2 -0.01 0.08 0.06 -0.04 2.03 2.12 1fvnA13 PRO 13 HG3 -0.01 0.11 0.08 -0.04 2.03 2.17 1fvnA13 PRO 13 HD2 -0.01 0.12 0.24 -0.04 3.68 3.99 1fvnA13 PRO 13 HD3 -0.01 0.20 0.22 -0.04 3.65 4.02 1fvnA13 ALA 14 H -0.01 0.14 -0.25 -0.55 8.40 7.73 1fvnA13 ALA 14 HA -0.03 0.12 0.42 -0.75 4.34 4.10 1fvnA13 ALA 14 HB3 -0.02 0.04 0.01 -0.04 1.41 1.40 1fvnA13 GLU 15 H -0.01 0.18 -0.38 -0.55 8.60 7.85 1fvnA13 GLU 15 HA -0.00 0.19 0.52 -0.75 4.29 4.24 1fvnA13 GLU 15 HB2 0.00 -0.03 -0.02 -0.04 2.09 2.01 1fvnA13 GLU 15 HB3 0.00 0.08 0.00 -0.04 1.99 2.03 1fvnA13 GLU 15 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.28 1fvnA13 GLU 15 HG3 0.01 0.00 0.12 -0.04 2.34 2.43 1fvnA13 ASP 16 H 0.00 0.09 -0.49 -0.55 8.40 7.46 1fvnA13 ASP 16 HA 0.02 0.16 0.64 -0.75 4.63 4.71 1fvnA13 ASP 16 HB2 0.00 -0.00 0.25 -0.04 2.71 2.91 1fvnA13 ASP 16 HB3 0.01 0.02 -0.03 -0.04 2.70 2.67 1fvnA13 LEU 17 H 0.01 0.73 0.12 -0.55 8.37 8.68 1fvnA13 LEU 17 HA 0.15 0.03 0.33 -0.75 4.35 4.11 1fvnA13 LEU 17 HB2 -0.01 0.13 0.17 -0.04 1.64 1.88 1fvnA13 LEU 17 HB3 -0.09 0.06 -0.03 -0.04 1.64 1.54 1fvnA13 LEU 17 HG 0.24 -0.03 0.07 -0.04 1.64 1.88 1fvnA13 LEU 17 HD13 -0.02 0.01 0.00 -0.04 0.93 0.88 1fvnA13 LEU 17 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 1fvnA13 ALA 18 H 0.02 0.14 -1.04 -0.55 8.40 6.98 1fvnA13 ALA 18 HA 0.04 0.06 0.39 -0.75 4.34 4.08 1fvnA13 ALA 18 HB3 0.03 0.11 0.03 -0.04 1.41 1.53 1fvnA13 ARG 19 H 0.07 0.47 -0.03 -0.55 8.46 8.41 1fvnA13 ARG 19 HA 0.07 0.01 0.40 -0.75 4.34 4.07 1fvnA13 ARG 19 HB2 0.07 0.13 0.11 -0.04 1.90 2.17 1fvnA13 ARG 19 HB3 0.06 -0.04 0.10 -0.04 1.80 1.88 1fvnA13 ARG 19 HG2 0.04 0.00 0.15 -0.04 1.67 1.83 1fvnA13 ARG 19 HG3 0.03 0.00 0.13 -0.04 1.67 1.80 1fvnA13 ARG 19 HD2 0.02 -0.01 0.05 -0.04 3.22 3.25 1fvnA13 ARG 19 HD3 0.03 -0.04 0.07 -0.04 3.22 3.25 1fvnA13 TYR 20 H 0.24 0.29 -0.77 -0.55 8.29 7.50 1fvnA13 TYR 20 HA 0.06 0.10 0.71 -0.75 4.56 4.68 1fvnA13 TYR 20 HB2 0.05 -0.04 0.01 -0.04 3.06 3.05 1fvnA13 TYR 20 HB3 0.10 0.09 0.11 -0.04 2.98 3.23 1fvnA13 TYR 20 HD2 0.14 0.02 0.03 -0.04 7.15 7.29 1fvnA13 TYR 20 HE2 0.16 -0.01 -0.00 -0.04 6.85 6.96 1fvnA13 TYR 21 H 0.19 0.42 -0.10 -0.55 8.29 8.25 1fvnA13 TYR 21 HA -0.34 0.15 0.84 -0.75 4.56 4.45 1fvnA13 TYR 21 HB2 -0.01 0.09 0.25 -0.04 3.06 3.35 1fvnA13 TYR 21 HB3 -0.06 -0.01 -0.01 -0.04 2.98 2.86 1fvnA13 TYR 21 HD2 -0.13 0.01 -0.11 -0.04 7.15 6.88 1fvnA13 TYR 21 HE2 0.08 -0.01 -0.02 -0.04 6.85 6.86 1fvnA13 SER 22 H 0.09 0.64 0.17 -0.55 8.46 8.82 1fvnA13 SER 22 HA 0.02 0.15 0.61 -0.75 4.49 4.52 1fvnA13 SER 22 HB2 0.06 0.14 0.10 -0.04 3.95 4.20 1fvnA13 SER 22 HB3 0.04 0.01 -0.03 -0.04 3.93 3.90 1fvnA13 ALA 23 H 0.04 0.26 -0.22 -0.55 8.40 7.93 1fvnA13 ALA 23 HA 0.07 0.09 0.62 -0.75 4.34 4.35 1fvnA13 ALA 23 HB3 0.05 0.09 0.10 -0.04 1.41 1.61 1fvnA13 LEU 24 H -0.06 0.13 -0.66 -0.55 8.37 7.23 1fvnA13 LEU 24 HA 0.22 0.05 0.35 -0.75 4.35 4.20 1fvnA13 LEU 24 HB2 -0.20 -0.01 0.15 -0.04 1.64 1.54 1fvnA13 LEU 24 HB3 -0.34 0.18 0.19 -0.04 1.64 1.62 1fvnA13 LEU 24 HG -0.49 -0.01 0.05 -0.04 1.64 1.15 1fvnA13 LEU 24 HD13 -0.22 -0.04 -0.24 -0.04 0.93 0.38 1fvnA13 LEU 24 HD23 -0.16 -0.03 0.02 -0.04 0.89 0.69 1fvnA13 ARG 25 H -0.00 0.16 -0.97 -0.55 8.46 7.10 1fvnA13 ARG 25 HA -0.10 0.16 0.61 -0.75 4.34 4.27 1fvnA13 ARG 25 HB2 -0.05 0.10 0.06 -0.04 1.90 1.97 1fvnA13 ARG 25 HB3 0.00 0.02 0.10 -0.04 1.80 1.88 1fvnA13 ARG 25 HG2 -0.07 -0.01 -0.06 -0.04 1.67 1.50 1fvnA13 ARG 25 HG3 -0.09 -0.03 0.01 -0.04 1.67 1.52 1fvnA13 ARG 25 HD2 -0.11 0.02 -0.01 -0.04 3.22 3.07 1fvnA13 ARG 25 HD3 -0.07 0.02 0.01 -0.04 3.22 3.14 1fvnA13 HIS 26 H 0.13 0.25 0.06 -0.55 8.41 8.30 1fvnA13 HIS 26 HA -0.01 0.07 0.39 -0.75 4.63 4.32 1fvnA13 HIS 26 HB2 0.01 0.02 0.19 -0.04 3.26 3.45 1fvnA13 HIS 26 HB3 0.03 0.04 0.01 -0.04 3.20 3.24 1fvnA13 HIS 26 HD2 0.01 0.01 0.05 -0.04 6.97 6.99 1fvnA13 HIS 26 HE1 0.00 -0.00 0.01 -0.04 7.75 7.72 1fvnA13 TYR 27 H 0.18 0.30 -0.61 -0.55 8.29 7.61 1fvnA13 TYR 27 HA 0.03 0.10 0.57 -0.75 4.56 4.51 1fvnA13 TYR 27 HB2 0.02 -0.03 0.01 -0.04 3.06 3.01 1fvnA13 TYR 27 HB3 -0.01 0.10 0.09 -0.04 2.98 3.12 1fvnA13 TYR 27 HD2 -0.02 -0.02 0.01 -0.04 7.15 7.08 1fvnA13 TYR 27 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 1fvnA13 ILE 28 H -0.18 0.35 -0.23 -0.55 8.25 7.63 1fvnA13 ILE 28 HA -0.62 0.05 0.54 -0.75 4.18 3.40 1fvnA13 ILE 28 HB -0.23 0.15 0.25 -0.04 1.89 2.02 1fvnA13 ILE 28 HG12 -0.54 -0.00 0.12 -0.04 1.49 1.03 1fvnA13 ILE 28 HG13 -0.24 -0.02 0.11 -0.04 1.21 1.01 1fvnA13 ILE 28 HG23 -0.21 -0.03 0.05 -0.04 0.93 0.70 1fvnA13 ILE 28 HD13 -0.56 -0.02 -0.00 -0.04 0.88 0.26 1fvnA13 ASN 29 H -0.13 0.39 -0.45 -0.55 8.53 7.80 1fvnA13 ASN 29 HA -0.13 0.03 0.32 -0.75 4.76 4.23 1fvnA13 ASN 29 HB2 -0.18 0.09 0.10 -0.04 2.88 2.85 1fvnA13 ASN 29 HB3 -0.14 0.08 -0.08 -0.04 2.79 2.60 1fvnA13 ASN 29 HD21 -0.11 -0.03 0.03 -0.04 7.03 6.88 1fvnA13 ASN 29 HD22 -0.10 0.00 0.17 -0.04 7.74 7.77 1fvnA13 LEU 30 H -0.12 0.28 -0.86 -0.55 8.37 7.13 1fvnA13 LEU 30 HA -0.06 0.13 0.65 -0.75 4.35 4.32 1fvnA13 LEU 30 HB2 -0.03 0.17 0.06 -0.04 1.64 1.80 1fvnA13 LEU 30 HB3 -0.02 -0.08 0.15 -0.04 1.64 1.65 1fvnA13 LEU 30 HG 0.03 0.14 0.02 -0.04 1.64 1.79 1fvnA13 LEU 30 HD13 0.03 -0.02 0.03 -0.04 0.93 0.93 1fvnA13 LEU 30 HD23 -0.02 -0.04 -0.25 -0.04 0.89 0.54 1fvnA13 ALA 31 H -0.15 0.90 -0.39 -0.55 8.40 8.21 1fvnA13 ALA 31 HA -0.13 0.01 0.62 -0.75 4.34 4.09 1fvnA13 ALA 31 HB3 -0.18 0.01 0.12 -0.04 1.41 1.32 1fvnA13 ARG 33 H -0.08 0.08 0.13 -0.55 8.46 8.04 1fvnA13 ARG 33 HA -0.05 -0.05 0.30 -0.75 4.34 3.80 1fvnA13 ARG 33 HB2 -0.05 0.03 0.13 -0.04 1.90 1.97 1fvnA13 ARG 33 HB3 -0.06 0.01 -0.09 -0.04 1.80 1.63 1fvnA13 ARG 33 HG2 -0.02 0.01 0.06 -0.04 1.67 1.68 1fvnA13 ARG 33 HG3 -0.02 0.01 0.03 -0.04 1.67 1.65 1fvnA13 ARG 33 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 1fvnA13 ARG 33 HD3 -0.02 0.01 0.00 -0.04 3.22 3.17 1fvnA13 GLN 34 H -0.12 0.07 -0.06 -0.55 8.47 7.81 1fvnA13 GLN 34 HA -0.22 0.09 0.36 -0.75 4.36 3.84 1fvnA13 GLN 34 HB2 -0.11 0.03 0.11 -0.04 2.15 2.14 1fvnA13 GLN 34 HB3 -0.15 0.01 0.01 -0.04 2.02 1.85 1fvnA13 GLN 34 HG2 -0.16 0.01 0.08 -0.04 2.40 2.28 1fvnA13 GLN 34 HG3 -0.08 -0.00 0.02 -0.04 2.39 2.29 1fvnA13 GLN 34 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 1fvnA13 GLN 34 HE22 -0.03 0.00 -0.03 -0.04 7.69 7.59 1fvnA13 ARG 35 H -0.19 0.16 -0.54 -0.55 8.46 7.33 1fvnA13 ARG 35 HA -0.36 0.15 0.71 -0.75 4.34 4.09 1fvnA13 ARG 35 HB2 -0.13 0.08 0.11 -0.04 1.90 1.92 1fvnA13 ARG 35 HB3 -0.06 0.06 0.19 -0.04 1.80 1.95 1fvnA13 ARG 35 HG2 -0.04 -0.01 0.07 -0.04 1.67 1.66 1fvnA13 ARG 35 HG3 -0.10 -0.00 0.01 -0.04 1.67 1.53 1fvnA13 ARG 35 HD2 -0.14 -0.06 -0.02 -0.04 3.22 2.97 1fvnA13 ARG 35 HD3 -0.13 0.06 0.05 -0.04 3.22 3.16 1fvnA13 TYR 36 H -0.47 0.44 -0.88 -0.55 8.29 6.83 1fvnA13 TYR 36 HA -0.02 0.09 0.17 -0.75 4.56 4.04 1fvnA13 TYR 36 HB2 -0.02 0.16 -0.00 -0.04 3.06 3.15 1fvnA13 TYR 36 HB3 -0.02 -0.05 0.03 -0.04 2.98 2.91 1fvnA13 TYR 36 HD2 -0.02 0.04 -0.16 -0.04 7.15 6.97 1fvnA13 TYR 36 HE2 -0.01 -0.04 -0.01 -0.04 6.85 6.75