============================================================================= 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 5.215 16.319 -22.119 -99.200 -91.000 TYR 20 0.840 -2.012 2.345 0.615 -99.200 -91.000 TYR 21 0.840 -5.590 1.693 -3.722 -99.200 -91.000 HIS 26 0.900 3.749 -10.044 -5.604 -99.200 -91.000 TYR 27 0.840 -0.038 -6.398 3.411 -99.200 -91.000 TYR 35 0.840 -15.561 -16.429 -2.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fvnA16 TYR 1 H -0.14 0.00 -0.03 -0.55 8.29 7.57 1fvnA16 TYR 1 HA 0.00 -0.02 0.16 -0.75 4.56 3.95 1fvnA16 TYR 1 HB2 0.00 -0.01 0.13 -0.04 3.06 3.14 1fvnA16 TYR 1 HB3 0.00 0.00 -0.02 -0.04 2.98 2.92 1fvnA16 TYR 1 HD2 0.00 0.01 0.02 -0.04 7.15 7.14 1fvnA16 TYR 1 HE2 0.00 -0.01 0.00 -0.04 6.85 6.80 1fvnA16 PRO 2 HA 0.03 0.10 0.51 -0.51 4.44 4.57 1fvnA16 PRO 2 HB2 0.02 0.02 0.14 -0.04 2.28 2.41 1fvnA16 PRO 2 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1fvnA16 PRO 2 HG2 0.03 0.04 0.12 -0.04 2.03 2.18 1fvnA16 PRO 2 HG3 0.02 0.03 0.08 -0.04 2.03 2.11 1fvnA16 PRO 2 HD2 0.09 0.12 0.10 -0.04 3.68 3.95 1fvnA16 PRO 2 HD3 0.04 0.04 0.14 -0.04 3.65 3.82 1fvnA16 SER 3 H 0.05 0.41 0.12 -0.55 8.46 8.50 1fvnA16 SER 3 HA 0.03 0.10 0.83 -0.75 4.49 4.70 1fvnA16 SER 3 HB2 0.05 0.02 -0.12 -0.04 3.95 3.86 1fvnA16 SER 3 HB3 0.03 0.01 0.18 -0.04 3.93 4.10 1fvnA16 LYS 4 H 0.02 0.05 -0.06 -0.55 8.42 7.87 1fvnA16 LYS 4 HA 0.01 -0.02 0.37 -0.75 4.32 3.93 1fvnA16 LYS 4 HB2 0.01 -0.05 0.09 -0.04 1.87 1.87 1fvnA16 LYS 4 HB3 0.01 -0.08 -0.38 -0.04 1.79 1.30 1fvnA16 LYS 4 HG2 0.01 0.16 0.02 -0.04 1.46 1.61 1fvnA16 LYS 4 HG3 0.01 0.19 -0.04 -0.04 1.46 1.58 1fvnA16 LYS 4 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 1fvnA16 LYS 4 HD3 0.01 -0.09 -0.02 -0.04 1.68 1.53 1fvnA16 LYS 4 HE2 0.01 -0.08 -0.01 -0.04 2.99 2.87 1fvnA16 LYS 4 HE3 0.01 0.10 0.00 -0.04 2.99 3.06 1fvnA16 PRO 5 HA 0.01 0.09 0.50 -0.51 4.44 4.53 1fvnA16 PRO 5 HB2 0.01 0.08 -0.03 -0.04 2.28 2.29 1fvnA16 PRO 5 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 1fvnA16 PRO 5 HG2 0.01 0.04 0.01 -0.04 2.03 2.05 1fvnA16 PRO 5 HG3 0.01 0.02 0.05 -0.04 2.03 2.06 1fvnA16 PRO 5 HD2 0.01 0.11 0.19 -0.04 3.68 3.95 1fvnA16 PRO 5 HD3 0.01 0.05 0.18 -0.04 3.65 3.86 1fvnA16 ASP 6 H 0.01 0.14 0.16 -0.55 8.40 8.16 1fvnA16 ASP 6 HA 0.01 0.21 0.99 -0.75 4.63 5.10 1fvnA16 ASP 6 HB2 0.02 -0.07 0.08 -0.04 2.71 2.70 1fvnA16 ASP 6 HB3 0.01 0.12 -0.06 -0.04 2.70 2.73 1fvnA16 ASN 7 H 0.01 0.11 0.11 -0.55 8.53 8.21 1fvnA16 ASN 7 HA 0.01 0.06 0.36 -0.75 4.76 4.43 1fvnA16 ASN 7 HB2 0.01 -0.04 0.13 -0.04 2.88 2.93 1fvnA16 ASN 7 HB3 0.01 0.05 -0.07 -0.04 2.79 2.72 1fvnA16 ASN 7 HD21 0.00 0.10 -0.03 -0.04 7.03 7.06 1fvnA16 ASN 7 HD22 0.00 -0.06 0.04 -0.04 7.74 7.68 1fvnA16 PRO 8 HA 0.01 0.05 0.53 -0.51 4.44 4.52 1fvnA16 PRO 8 HB2 0.00 0.00 0.00 -0.04 2.28 2.25 1fvnA16 PRO 8 HB3 0.01 0.03 0.11 -0.04 2.02 2.12 1fvnA16 PRO 8 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 1fvnA16 PRO 8 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1fvnA16 PRO 8 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 1fvnA16 PRO 8 HD3 0.01 0.14 0.23 -0.04 3.65 3.98 1fvnA16 GLY 9 H 0.01 0.03 0.13 -0.55 8.43 8.05 1fvnA16 GLY 9 HA2 0.01 -0.05 0.31 -0.51 4.01 3.77 1fvnA16 GLY 9 HA3 0.00 0.23 0.90 -0.51 4.01 4.64 1fvnA16 GLU 10 H 0.01 0.08 0.04 -0.55 8.60 8.18 1fvnA16 GLU 10 HA 0.01 0.27 0.96 -0.75 4.29 4.78 1fvnA16 GLU 10 HB2 0.01 -0.04 0.20 -0.04 2.09 2.22 1fvnA16 GLU 10 HB3 0.01 0.06 0.08 -0.04 1.99 2.10 1fvnA16 GLU 10 HG2 0.01 0.07 -0.09 -0.04 2.34 2.28 1fvnA16 GLU 10 HG3 0.01 0.03 -0.73 -0.04 2.34 1.61 1fvnA16 ASP 11 H 0.00 0.15 -0.08 -0.55 8.40 7.93 1fvnA16 ASP 11 HA 0.01 0.06 0.48 -0.75 4.63 4.43 1fvnA16 ASP 11 HB2 0.00 0.03 0.07 -0.04 2.71 2.77 1fvnA16 ASP 11 HB3 0.00 0.01 -0.04 -0.04 2.70 2.63 1fvnA16 ALA 12 H 0.01 0.20 0.20 -0.55 8.40 8.25 1fvnA16 ALA 12 HA 0.00 0.05 0.35 -0.75 4.34 3.99 1fvnA16 ALA 12 HB3 0.00 0.07 0.02 -0.04 1.41 1.46 1fvnA16 PRO 13 HA -0.00 0.02 0.58 -0.51 4.44 4.53 1fvnA16 PRO 13 HB2 -0.01 0.05 0.07 -0.04 2.28 2.35 1fvnA16 PRO 13 HB3 -0.01 0.06 0.13 -0.04 2.02 2.16 1fvnA16 PRO 13 HG2 -0.00 0.08 0.06 -0.04 2.03 2.13 1fvnA16 PRO 13 HG3 -0.00 0.08 0.08 -0.04 2.03 2.15 1fvnA16 PRO 13 HD2 0.00 0.17 0.22 -0.04 3.68 4.03 1fvnA16 PRO 13 HD3 -0.00 0.16 0.20 -0.04 3.65 3.97 1fvnA16 ALA 14 H -0.00 0.15 0.17 -0.55 8.40 8.17 1fvnA16 ALA 14 HA -0.01 0.06 0.47 -0.75 4.34 4.10 1fvnA16 ALA 14 HB3 -0.01 0.05 -0.04 -0.04 1.41 1.38 1fvnA16 GLU 15 H 0.01 0.62 -0.64 -0.55 8.60 8.04 1fvnA16 GLU 15 HA 0.01 0.13 0.64 -0.75 4.29 4.32 1fvnA16 GLU 15 HB2 0.01 0.06 0.05 -0.04 2.09 2.17 1fvnA16 GLU 15 HB3 0.01 0.11 -0.02 -0.04 1.99 2.06 1fvnA16 GLU 15 HG2 0.01 0.07 0.05 -0.04 2.34 2.42 1fvnA16 GLU 15 HG3 0.02 -0.06 0.17 -0.04 2.34 2.42 1fvnA16 ASP 16 H 0.02 -0.08 -0.29 -0.55 8.40 7.50 1fvnA16 ASP 16 HA 0.05 0.26 0.85 -0.75 4.63 5.03 1fvnA16 ASP 16 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 1fvnA16 ASP 16 HB3 0.02 0.02 -0.09 -0.04 2.70 2.61 1fvnA16 LEU 17 H 0.04 -0.04 -0.17 -0.55 8.37 7.64 1fvnA16 LEU 17 HA 0.19 0.16 0.43 -0.75 4.35 4.38 1fvnA16 LEU 17 HB2 0.01 -0.18 0.18 -0.04 1.64 1.61 1fvnA16 LEU 17 HB3 -0.03 0.12 0.07 -0.04 1.64 1.76 1fvnA16 LEU 17 HG -0.01 0.04 0.04 -0.04 1.64 1.67 1fvnA16 LEU 17 HD13 0.07 0.01 -0.04 -0.04 0.93 0.93 1fvnA16 LEU 17 HD23 0.04 -0.00 0.02 -0.04 0.89 0.91 1fvnA16 ALA 18 H 0.03 0.29 -0.16 -0.55 8.40 8.02 1fvnA16 ALA 18 HA 0.05 0.10 0.41 -0.75 4.34 4.15 1fvnA16 ALA 18 HB3 0.02 0.07 0.07 -0.04 1.41 1.53 1fvnA16 ARG 19 H 0.08 0.20 -0.41 -0.55 8.46 7.78 1fvnA16 ARG 19 HA 0.07 0.04 0.36 -0.75 4.34 4.06 1fvnA16 ARG 19 HB2 0.09 0.13 0.06 -0.04 1.90 2.13 1fvnA16 ARG 19 HB3 0.06 -0.01 0.10 -0.04 1.80 1.92 1fvnA16 ARG 19 HG2 0.05 -0.12 0.09 -0.04 1.67 1.65 1fvnA16 ARG 19 HG3 0.04 0.18 0.22 -0.04 1.67 2.08 1fvnA16 ARG 19 HD2 0.04 -0.04 0.06 -0.04 3.22 3.24 1fvnA16 ARG 19 HD3 0.03 -0.01 0.04 -0.04 3.22 3.24 1fvnA16 TYR 20 H 0.26 0.25 -0.80 -0.55 8.29 7.45 1fvnA16 TYR 20 HA 0.07 0.09 0.69 -0.75 4.56 4.66 1fvnA16 TYR 20 HB2 0.07 -0.03 0.07 -0.04 3.06 3.14 1fvnA16 TYR 20 HB3 0.12 0.11 0.22 -0.04 2.98 3.39 1fvnA16 TYR 20 HD2 0.19 0.02 0.03 -0.04 7.15 7.34 1fvnA16 TYR 20 HE2 0.15 -0.01 -0.00 -0.04 6.85 6.95 1fvnA16 TYR 21 H 0.21 0.36 -0.15 -0.55 8.29 8.16 1fvnA16 TYR 21 HA -0.32 0.16 0.84 -0.75 4.56 4.48 1fvnA16 TYR 21 HB2 0.01 0.05 0.23 -0.04 3.06 3.31 1fvnA16 TYR 21 HB3 -0.04 -0.01 -0.02 -0.04 2.98 2.88 1fvnA16 TYR 21 HD2 0.02 0.02 -0.08 -0.04 7.15 7.07 1fvnA16 TYR 21 HE2 0.11 -0.00 -0.02 -0.04 6.85 6.90 1fvnA16 SER 22 H 0.10 0.66 0.16 -0.55 8.46 8.84 1fvnA16 SER 22 HA 0.04 0.13 0.58 -0.75 4.49 4.49 1fvnA16 SER 22 HB2 0.06 0.12 0.09 -0.04 3.95 4.18 1fvnA16 SER 22 HB3 0.05 0.02 -0.03 -0.04 3.93 3.93 1fvnA16 ALA 23 H 0.04 0.27 -0.21 -0.55 8.40 7.96 1fvnA16 ALA 23 HA 0.08 0.09 0.58 -0.75 4.34 4.33 1fvnA16 ALA 23 HB3 0.05 0.12 0.09 -0.04 1.41 1.62 1fvnA16 LEU 24 H -0.07 0.12 -0.62 -0.55 8.37 7.26 1fvnA16 LEU 24 HA 0.19 0.05 0.36 -0.75 4.35 4.20 1fvnA16 LEU 24 HB2 -0.25 -0.00 0.15 -0.04 1.64 1.50 1fvnA16 LEU 24 HB3 -0.38 0.16 0.21 -0.04 1.64 1.59 1fvnA16 LEU 24 HG -0.52 -0.02 0.05 -0.04 1.64 1.11 1fvnA16 LEU 24 HD13 -0.24 0.00 -0.25 -0.04 0.93 0.41 1fvnA16 LEU 24 HD23 -0.16 -0.02 0.06 -0.04 0.89 0.73 1fvnA16 ARG 25 H -0.00 0.16 -0.94 -0.55 8.46 7.12 1fvnA16 ARG 25 HA -0.08 0.16 0.57 -0.75 4.34 4.24 1fvnA16 ARG 25 HB2 -0.01 0.24 0.16 -0.04 1.90 2.25 1fvnA16 ARG 25 HB3 -0.06 -0.00 -0.01 -0.04 1.80 1.69 1fvnA16 ARG 25 HG2 -0.07 -0.00 0.01 -0.04 1.67 1.56 1fvnA16 ARG 25 HG3 -0.06 0.10 0.01 -0.04 1.67 1.68 1fvnA16 ARG 25 HD2 -0.02 -0.01 0.04 -0.04 3.22 3.19 1fvnA16 ARG 25 HD3 -0.05 -0.01 -0.00 -0.04 3.22 3.11 1fvnA16 HIS 26 H 0.11 0.30 0.07 -0.55 8.41 8.35 1fvnA16 HIS 26 HA -0.00 0.06 0.37 -0.75 4.63 4.30 1fvnA16 HIS 26 HB2 0.02 0.03 0.19 -0.04 3.26 3.46 1fvnA16 HIS 26 HB3 0.03 0.04 0.01 -0.04 3.20 3.24 1fvnA16 HIS 26 HD2 0.01 0.01 0.11 -0.04 6.97 7.05 1fvnA16 HIS 26 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 1fvnA16 TYR 27 H 0.19 0.24 -0.74 -0.55 8.29 7.43 1fvnA16 TYR 27 HA 0.02 0.10 0.59 -0.75 4.56 4.51 1fvnA16 TYR 27 HB2 0.00 -0.03 0.02 -0.04 3.06 3.01 1fvnA16 TYR 27 HB3 -0.02 0.07 0.10 -0.04 2.98 3.09 1fvnA16 TYR 27 HD2 -0.03 -0.02 0.03 -0.04 7.15 7.09 1fvnA16 TYR 27 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.76 1fvnA16 ILE 28 H -0.13 0.37 -0.19 -0.55 8.25 7.74 1fvnA16 ILE 28 HA -0.51 0.04 0.64 -0.75 4.18 3.59 1fvnA16 ILE 28 HB -0.20 0.21 0.29 -0.04 1.89 2.14 1fvnA16 ILE 28 HG12 -0.49 0.05 0.13 -0.04 1.49 1.14 1fvnA16 ILE 28 HG13 -0.26 -0.06 0.09 -0.04 1.21 0.95 1fvnA16 ILE 28 HG23 -0.18 -0.04 0.10 -0.04 0.93 0.77 1fvnA16 ILE 28 HD13 -0.77 -0.03 0.01 -0.04 0.88 0.05 1fvnA16 ASN 29 H -0.05 0.32 -0.50 -0.55 8.53 7.76 1fvnA16 ASN 29 HA -0.08 0.04 0.30 -0.75 4.76 4.27 1fvnA16 ASN 29 HB2 -0.02 0.02 0.06 -0.04 2.88 2.90 1fvnA16 ASN 29 HB3 0.04 0.06 -0.09 -0.04 2.79 2.76 1fvnA16 ASN 29 HD21 -0.06 -0.04 0.02 -0.04 7.03 6.91 1fvnA16 ASN 29 HD22 -0.04 0.03 0.15 -0.04 7.74 7.84 1fvnA16 LEU 30 H -0.07 0.20 -0.78 -0.55 8.37 7.17 1fvnA16 LEU 30 HA -0.02 0.13 0.67 -0.75 4.35 4.38 1fvnA16 LEU 30 HB2 0.01 -0.03 0.05 -0.04 1.64 1.63 1fvnA16 LEU 30 HB3 0.01 0.17 0.06 -0.04 1.64 1.83 1fvnA16 LEU 30 HG -0.03 0.01 -0.30 -0.04 1.64 1.28 1fvnA16 LEU 30 HD13 -0.00 -0.02 0.08 -0.04 0.93 0.95 1fvnA16 LEU 30 HD23 0.05 -0.01 0.00 -0.04 0.89 0.89 1fvnA16 ALA 31 H -0.13 0.51 -0.28 -0.55 8.40 7.96 1fvnA16 ALA 31 HA -0.07 0.08 0.58 -0.75 4.34 4.18 1fvnA16 ALA 31 HB3 -0.15 -0.02 0.15 -0.04 1.41 1.35 1fvnA16 ARG 33 H -0.04 0.18 0.09 -0.55 8.46 8.13 1fvnA16 ARG 33 HA -0.03 -0.07 0.27 -0.75 4.34 3.77 1fvnA16 ARG 33 HB2 -0.02 -0.02 0.07 -0.04 1.90 1.89 1fvnA16 ARG 33 HB3 -0.03 -0.00 0.04 -0.04 1.80 1.77 1fvnA16 ARG 33 HG2 -0.01 -0.02 -0.09 -0.04 1.67 1.52 1fvnA16 ARG 33 HG3 -0.02 -0.00 -0.42 -0.04 1.67 1.19 1fvnA16 ARG 33 HD2 -0.00 0.01 0.04 -0.04 3.22 3.23 1fvnA16 ARG 33 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 1fvnA16 GLN 34 H -0.04 0.11 -0.78 -0.55 8.47 7.21 1fvnA16 GLN 34 HA -0.01 -0.01 0.58 -0.75 4.36 4.16 1fvnA16 GLN 34 HB2 -0.03 -0.06 0.05 -0.04 2.15 2.07 1fvnA16 GLN 34 HB3 -0.05 0.18 0.07 -0.04 2.02 2.17 1fvnA16 GLN 34 HG2 -0.03 0.02 0.02 -0.04 2.40 2.36 1fvnA16 GLN 34 HG3 -0.02 -0.07 0.09 -0.04 2.39 2.36 1fvnA16 GLN 34 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 1fvnA16 GLN 34 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 1fvnA16 ARG 35 H 0.01 0.05 0.20 -0.55 8.46 8.17 1fvnA16 ARG 35 HA 0.04 -0.05 0.34 -0.75 4.34 3.91 1fvnA16 ARG 35 HB2 -0.04 0.08 -0.43 -0.04 1.90 1.47 1fvnA16 ARG 35 HB3 -0.04 0.10 0.29 -0.04 1.80 2.11 1fvnA16 ARG 35 HG2 -0.02 0.00 0.04 -0.04 1.67 1.65 1fvnA16 ARG 35 HG3 0.02 -0.02 0.10 -0.04 1.67 1.73 1fvnA16 ARG 35 HD2 -0.00 -0.07 0.03 -0.04 3.22 3.13 1fvnA16 ARG 35 HD3 -0.03 0.02 -0.04 -0.04 3.22 3.13 1fvnA16 TYR 36 H 0.08 0.00 -0.11 -0.55 8.29 7.71 1fvnA16 TYR 36 HA -0.01 0.06 0.15 -0.75 4.56 4.00 1fvnA16 TYR 36 HB2 -0.01 -0.04 -0.03 -0.04 3.06 2.93 1fvnA16 TYR 36 HB3 -0.01 0.03 -0.68 -0.04 2.98 2.28 1fvnA16 TYR 36 HD2 -0.01 0.01 0.02 -0.04 7.15 7.13 1fvnA16 TYR 36 HE2 -0.01 -0.03 0.01 -0.04 6.85 6.78