============================================================================= 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 24.420 -4.942 14.853 -99.200 -91.000 TYR 20 0.840 -1.977 2.083 0.620 -99.200 -91.000 TYR 21 0.840 -5.321 2.021 -3.995 -99.200 -91.000 HIS 26 0.900 4.134 -10.243 -4.992 -99.200 -91.000 TYR 27 0.840 -0.687 -6.280 3.243 -99.200 -91.000 TYR 35 0.840 -14.544 -18.517 -1.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fvnA12 TYR 1 H -0.88 0.00 0.06 -0.55 8.29 6.92 1fvnA12 TYR 1 HA -0.00 -0.03 0.17 -0.75 4.56 3.95 1fvnA12 TYR 1 HB2 -0.00 -0.04 -0.14 -0.04 3.06 2.84 1fvnA12 TYR 1 HB3 -0.00 0.03 -0.03 -0.04 2.98 2.94 1fvnA12 TYR 1 HD2 -0.00 0.00 0.00 -0.04 7.15 7.11 1fvnA12 TYR 1 HE2 -0.00 -0.01 0.00 -0.04 6.85 6.80 1fvnA12 PRO 2 HA 0.04 0.08 0.52 -0.51 4.44 4.57 1fvnA12 PRO 2 HB2 0.03 0.03 0.10 -0.04 2.28 2.40 1fvnA12 PRO 2 HB3 0.03 0.02 0.07 -0.04 2.02 2.09 1fvnA12 PRO 2 HG2 0.05 0.05 0.12 -0.04 2.03 2.21 1fvnA12 PRO 2 HG3 0.05 0.03 0.07 -0.04 2.03 2.14 1fvnA12 PRO 2 HD2 0.14 0.10 0.11 -0.04 3.68 3.99 1fvnA12 PRO 2 HD3 0.12 0.09 0.14 -0.04 3.65 3.95 1fvnA12 SER 3 H 0.04 0.29 0.19 -0.55 8.46 8.44 1fvnA12 SER 3 HA 0.04 0.17 0.75 -0.75 4.49 4.69 1fvnA12 SER 3 HB2 0.06 0.08 0.08 -0.04 3.95 4.13 1fvnA12 SER 3 HB3 0.03 -0.03 0.22 -0.04 3.93 4.11 1fvnA12 LYS 4 H 0.02 0.45 0.07 -0.55 8.42 8.40 1fvnA12 LYS 4 HA 0.01 0.17 0.74 -0.75 4.32 4.48 1fvnA12 LYS 4 HB2 0.01 0.01 -0.16 -0.04 1.87 1.69 1fvnA12 LYS 4 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 1fvnA12 LYS 4 HG2 0.01 0.23 -0.51 -0.04 1.46 1.15 1fvnA12 LYS 4 HG3 0.02 -0.11 -0.65 -0.04 1.46 0.68 1fvnA12 LYS 4 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.56 1fvnA12 LYS 4 HD3 0.01 0.01 -0.10 -0.04 1.68 1.56 1fvnA12 LYS 4 HE2 0.02 -0.04 -0.10 -0.04 2.99 2.82 1fvnA12 LYS 4 HE3 0.01 0.04 -0.12 -0.04 2.99 2.88 1fvnA12 PRO 5 HA 0.00 0.15 0.54 -0.51 4.44 4.63 1fvnA12 PRO 5 HB2 0.00 0.03 -0.05 -0.04 2.28 2.22 1fvnA12 PRO 5 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 1fvnA12 PRO 5 HG2 0.00 -0.03 0.12 -0.04 2.03 2.07 1fvnA12 PRO 5 HG3 0.00 0.07 0.07 -0.04 2.03 2.14 1fvnA12 PRO 5 HD2 0.01 0.07 0.19 -0.04 3.68 3.90 1fvnA12 PRO 5 HD3 0.01 0.18 0.19 -0.04 3.65 3.99 1fvnA12 ASP 6 H 0.00 0.05 0.02 -0.55 8.40 7.93 1fvnA12 ASP 6 HA 0.00 -0.06 0.32 -0.75 4.63 4.14 1fvnA12 ASP 6 HB2 0.00 0.32 -0.04 -0.04 2.71 2.95 1fvnA12 ASP 6 HB3 0.00 -0.03 0.05 -0.04 2.70 2.68 1fvnA12 ASN 7 H 0.00 0.09 -0.03 -0.55 8.53 8.04 1fvnA12 ASN 7 HA -0.00 0.29 0.96 -0.75 4.76 5.26 1fvnA12 ASN 7 HB2 -0.00 -0.09 0.10 -0.04 2.88 2.85 1fvnA12 ASN 7 HB3 -0.00 0.08 0.05 -0.04 2.79 2.87 1fvnA12 ASN 7 HD21 -0.00 -0.04 -0.05 -0.04 7.03 6.90 1fvnA12 ASN 7 HD22 -0.00 0.01 -0.09 -0.04 7.74 7.62 1fvnA12 PRO 8 HA 0.00 0.09 0.46 -0.51 4.44 4.47 1fvnA12 PRO 8 HB2 -0.00 -0.04 0.05 -0.04 2.28 2.25 1fvnA12 PRO 8 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 1fvnA12 PRO 8 HG2 -0.00 0.04 -0.02 -0.04 2.03 2.00 1fvnA12 PRO 8 HG3 -0.00 0.05 -0.02 -0.04 2.03 2.02 1fvnA12 PRO 8 HD2 -0.00 0.15 0.12 -0.04 3.68 3.91 1fvnA12 PRO 8 HD3 -0.00 0.20 -0.24 -0.04 3.65 3.57 1fvnA12 GLY 9 H 0.00 -0.02 0.11 -0.55 8.43 7.98 1fvnA12 GLY 9 HA2 -0.00 -0.02 0.28 -0.51 4.01 3.76 1fvnA12 GLY 9 HA3 -0.00 0.26 0.90 -0.51 4.01 4.66 1fvnA12 GLU 10 H 0.00 0.05 0.04 -0.55 8.60 8.15 1fvnA12 GLU 10 HA 0.00 0.24 0.89 -0.75 4.29 4.67 1fvnA12 GLU 10 HB2 0.00 -0.02 0.22 -0.04 2.09 2.26 1fvnA12 GLU 10 HB3 0.00 0.04 0.10 -0.04 1.99 2.10 1fvnA12 GLU 10 HG2 0.00 0.23 -0.66 -0.04 2.34 1.87 1fvnA12 GLU 10 HG3 0.00 -0.15 -0.14 -0.04 2.34 2.01 1fvnA12 ASP 11 H 0.00 0.36 0.01 -0.55 8.40 8.23 1fvnA12 ASP 11 HA 0.01 0.07 0.38 -0.75 4.63 4.33 1fvnA12 ASP 11 HB2 0.01 0.16 -0.24 -0.04 2.71 2.59 1fvnA12 ASP 11 HB3 0.01 -0.03 -0.17 -0.04 2.70 2.47 1fvnA12 ALA 12 H 0.01 0.12 0.14 -0.55 8.40 8.12 1fvnA12 ALA 12 HA 0.00 0.19 0.68 -0.75 4.34 4.45 1fvnA12 ALA 12 HB3 0.01 0.02 0.12 -0.04 1.41 1.51 1fvnA12 PRO 13 HA 0.00 0.04 0.52 -0.51 4.44 4.50 1fvnA12 PRO 13 HB2 0.00 0.04 0.06 -0.04 2.28 2.34 1fvnA12 PRO 13 HB3 -0.01 0.08 0.12 -0.04 2.02 2.16 1fvnA12 PRO 13 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 1fvnA12 PRO 13 HG3 -0.00 0.10 0.09 -0.04 2.03 2.18 1fvnA12 PRO 13 HD2 0.00 0.11 0.22 -0.04 3.68 3.98 1fvnA12 PRO 13 HD3 0.00 0.20 0.26 -0.04 3.65 4.07 1fvnA12 ALA 14 H 0.02 0.17 0.14 -0.55 8.40 8.18 1fvnA12 ALA 14 HA 0.05 0.07 0.44 -0.75 4.34 4.14 1fvnA12 ALA 14 HB3 0.03 0.04 -0.03 -0.04 1.41 1.41 1fvnA12 GLU 15 H 0.03 0.59 -0.68 -0.55 8.60 7.99 1fvnA12 GLU 15 HA 0.04 0.15 0.58 -0.75 4.29 4.31 1fvnA12 GLU 15 HB2 0.02 0.08 0.05 -0.04 2.09 2.19 1fvnA12 GLU 15 HB3 0.02 0.04 -0.03 -0.04 1.99 1.99 1fvnA12 GLU 15 HG2 0.03 -0.02 0.12 -0.04 2.34 2.42 1fvnA12 GLU 15 HG3 0.02 0.01 0.04 -0.04 2.34 2.38 1fvnA12 ASP 16 H 0.03 -0.04 -0.34 -0.55 8.40 7.51 1fvnA12 ASP 16 HA 0.04 0.23 0.73 -0.75 4.63 4.87 1fvnA12 ASP 16 HB2 0.02 0.04 -0.00 -0.04 2.71 2.73 1fvnA12 ASP 16 HB3 0.01 0.22 -0.03 -0.04 2.70 2.86 1fvnA12 LEU 17 H 0.06 0.02 -0.23 -0.55 8.37 7.68 1fvnA12 LEU 17 HA 0.08 0.13 0.37 -0.75 4.35 4.17 1fvnA12 LEU 17 HB2 0.06 -0.15 0.13 -0.04 1.64 1.64 1fvnA12 LEU 17 HB3 0.21 0.14 -0.00 -0.04 1.64 1.95 1fvnA12 LEU 17 HG -0.08 0.01 0.07 -0.04 1.64 1.59 1fvnA12 LEU 17 HD13 -0.08 0.00 0.03 -0.04 0.93 0.84 1fvnA12 LEU 17 HD23 0.10 0.02 -0.02 -0.04 0.89 0.95 1fvnA12 ALA 18 H 0.13 0.14 -0.71 -0.55 8.40 7.42 1fvnA12 ALA 18 HA 0.24 0.10 0.40 -0.75 4.34 4.32 1fvnA12 ALA 18 HB3 0.08 0.09 0.02 -0.04 1.41 1.55 1fvnA12 ARG 19 H 0.10 0.29 -0.20 -0.55 8.46 8.10 1fvnA12 ARG 19 HA 0.07 0.04 0.37 -0.75 4.34 4.07 1fvnA12 ARG 19 HB2 0.07 0.17 0.07 -0.04 1.90 2.17 1fvnA12 ARG 19 HB3 0.06 0.00 0.08 -0.04 1.80 1.90 1fvnA12 ARG 19 HG2 0.05 -0.05 0.10 -0.04 1.67 1.72 1fvnA12 ARG 19 HG3 0.04 0.03 0.09 -0.04 1.67 1.79 1fvnA12 ARG 19 HD2 0.03 0.02 0.04 -0.04 3.22 3.26 1fvnA12 ARG 19 HD3 0.04 -0.03 0.06 -0.04 3.22 3.25 1fvnA12 TYR 20 H 0.21 0.20 -0.85 -0.55 8.29 7.30 1fvnA12 TYR 20 HA -0.00 0.13 0.70 -0.75 4.56 4.63 1fvnA12 TYR 20 HB2 -0.04 -0.01 0.02 -0.04 3.06 2.99 1fvnA12 TYR 20 HB3 -0.05 0.04 0.11 -0.04 2.98 3.04 1fvnA12 TYR 20 HD2 -0.23 0.06 -0.03 -0.04 7.15 6.91 1fvnA12 TYR 20 HE2 -0.30 0.00 -0.01 -0.04 6.85 6.50 1fvnA12 TYR 21 H 0.18 0.38 -0.12 -0.55 8.29 8.18 1fvnA12 TYR 21 HA -0.24 0.16 0.84 -0.75 4.56 4.57 1fvnA12 TYR 21 HB2 0.06 0.07 0.25 -0.04 3.06 3.40 1fvnA12 TYR 21 HB3 -0.00 -0.01 -0.01 -0.04 2.98 2.91 1fvnA12 TYR 21 HD2 0.03 -0.03 -0.04 -0.04 7.15 7.06 1fvnA12 TYR 21 HE2 0.06 -0.01 -0.01 -0.04 6.85 6.84 1fvnA12 SER 22 H 0.10 0.63 0.16 -0.55 8.46 8.80 1fvnA12 SER 22 HA 0.04 0.15 0.61 -0.75 4.49 4.54 1fvnA12 SER 22 HB2 0.05 0.08 0.08 -0.04 3.95 4.12 1fvnA12 SER 22 HB3 0.04 0.02 -0.01 -0.04 3.93 3.94 1fvnA12 ALA 23 H 0.03 0.24 -0.23 -0.55 8.40 7.90 1fvnA12 ALA 23 HA 0.08 0.09 0.61 -0.75 4.34 4.36 1fvnA12 ALA 23 HB3 0.04 0.05 0.10 -0.04 1.41 1.56 1fvnA12 LEU 24 H -0.03 0.12 -0.66 -0.55 8.37 7.25 1fvnA12 LEU 24 HA 0.21 0.05 0.34 -0.75 4.35 4.20 1fvnA12 LEU 24 HB2 -0.22 -0.00 0.15 -0.04 1.64 1.53 1fvnA12 LEU 24 HB3 -0.26 0.16 0.19 -0.04 1.64 1.69 1fvnA12 LEU 24 HG -0.06 -0.01 0.05 -0.04 1.64 1.57 1fvnA12 LEU 24 HD13 0.05 -0.04 -0.25 -0.04 0.93 0.65 1fvnA12 LEU 24 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.81 1fvnA12 ARG 25 H 0.05 0.15 -0.98 -0.55 8.46 7.13 1fvnA12 ARG 25 HA -0.00 0.16 0.58 -0.75 4.34 4.33 1fvnA12 ARG 25 HB2 0.02 0.10 0.06 -0.04 1.90 2.04 1fvnA12 ARG 25 HB3 0.03 0.01 0.09 -0.04 1.80 1.89 1fvnA12 ARG 25 HG2 0.00 -0.00 -0.05 -0.04 1.67 1.58 1fvnA12 ARG 25 HG3 0.00 -0.02 -0.01 -0.04 1.67 1.60 1fvnA12 ARG 25 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 1fvnA12 ARG 25 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 1fvnA12 HIS 26 H 0.15 0.24 0.05 -0.55 8.41 8.31 1fvnA12 HIS 26 HA 0.01 0.07 0.39 -0.75 4.63 4.34 1fvnA12 HIS 26 HB2 0.02 0.02 0.18 -0.04 3.26 3.44 1fvnA12 HIS 26 HB3 0.04 0.05 0.01 -0.04 3.20 3.26 1fvnA12 HIS 26 HD2 0.00 0.01 0.05 -0.04 6.97 6.98 1fvnA12 HIS 26 HE1 0.01 -0.00 0.01 -0.04 7.75 7.72 1fvnA12 TYR 27 H 0.19 0.32 -0.58 -0.55 8.29 7.66 1fvnA12 TYR 27 HA -0.03 0.11 0.58 -0.75 4.56 4.47 1fvnA12 TYR 27 HB2 -0.01 -0.02 0.01 -0.04 3.06 3.00 1fvnA12 TYR 27 HB3 -0.02 0.10 0.09 -0.04 2.98 3.11 1fvnA12 TYR 27 HD2 -0.04 -0.02 0.02 -0.04 7.15 7.07 1fvnA12 TYR 27 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 1fvnA12 ILE 28 H -0.14 0.34 -0.26 -0.55 8.25 7.65 1fvnA12 ILE 28 HA -0.54 0.04 0.65 -0.75 4.18 3.58 1fvnA12 ILE 28 HB -0.17 0.20 0.27 -0.04 1.89 2.15 1fvnA12 ILE 28 HG12 -0.55 0.04 0.13 -0.04 1.49 1.07 1fvnA12 ILE 28 HG13 -0.23 -0.04 0.10 -0.04 1.21 1.00 1fvnA12 ILE 28 HG23 -0.15 -0.03 0.11 -0.04 0.93 0.82 1fvnA12 ILE 28 HD13 -0.86 -0.03 0.02 -0.04 0.88 -0.03 1fvnA12 ASN 29 H -0.04 0.26 -0.56 -0.55 8.53 7.64 1fvnA12 ASN 29 HA -0.03 0.03 0.30 -0.75 4.76 4.31 1fvnA12 ASN 29 HB2 0.08 0.02 0.05 -0.04 2.88 2.99 1fvnA12 ASN 29 HB3 -0.00 0.17 -0.03 -0.04 2.79 2.88 1fvnA12 ASN 29 HD21 0.14 0.01 0.01 -0.04 7.03 7.15 1fvnA12 ASN 29 HD22 0.07 -0.04 -0.01 -0.04 7.74 7.72 1fvnA12 LEU 30 H -0.08 0.18 -0.76 -0.55 8.37 7.15 1fvnA12 LEU 30 HA -0.04 0.17 0.78 -0.75 4.35 4.50 1fvnA12 LEU 30 HB2 -0.03 -0.01 0.03 -0.04 1.64 1.59 1fvnA12 LEU 30 HB3 -0.02 0.13 0.04 -0.04 1.64 1.75 1fvnA12 LEU 30 HG -0.02 0.00 -0.33 -0.04 1.64 1.25 1fvnA12 LEU 30 HD13 -0.01 -0.02 0.07 -0.04 0.93 0.94 1fvnA12 LEU 30 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 1fvnA12 ALA 31 H -0.13 0.26 -0.26 -0.55 8.40 7.72 1fvnA12 ALA 31 HA -0.06 0.14 0.64 -0.75 4.34 4.31 1fvnA12 ALA 31 HB3 -0.16 0.01 0.14 -0.04 1.41 1.37 1fvnA12 ARG 33 H -0.02 0.27 0.08 -0.55 8.46 8.23 1fvnA12 ARG 33 HA 0.03 -0.09 0.30 -0.75 4.34 3.83 1fvnA12 ARG 33 HB2 0.02 0.01 0.07 -0.04 1.90 1.95 1fvnA12 ARG 33 HB3 -0.00 0.02 0.01 -0.04 1.80 1.79 1fvnA12 ARG 33 HG2 0.01 0.01 -0.10 -0.04 1.67 1.56 1fvnA12 ARG 33 HG3 0.01 0.04 -0.46 -0.04 1.67 1.22 1fvnA12 ARG 33 HD2 0.03 0.03 -0.26 -0.04 3.22 2.98 1fvnA12 ARG 33 HD3 0.05 -0.08 0.05 -0.04 3.22 3.20 1fvnA12 GLN 34 H -0.02 0.22 -0.87 -0.55 8.47 7.25 1fvnA12 GLN 34 HA 0.00 0.00 0.35 -0.75 4.36 3.96 1fvnA12 GLN 34 HB2 -0.04 -0.02 0.16 -0.04 2.15 2.21 1fvnA12 GLN 34 HB3 -0.04 0.11 0.15 -0.04 2.02 2.20 1fvnA12 GLN 34 HG2 -0.00 -0.02 0.13 -0.04 2.40 2.47 1fvnA12 GLN 34 HG3 -0.02 -0.04 0.07 -0.04 2.39 2.36 1fvnA12 GLN 34 HE21 -0.02 -0.03 0.03 -0.04 6.97 6.91 1fvnA12 GLN 34 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 1fvnA12 ARG 35 H -0.01 0.11 -0.41 -0.55 8.46 7.59 1fvnA12 ARG 35 HA 0.05 0.22 0.96 -0.75 4.34 4.80 1fvnA12 ARG 35 HB2 -0.03 -0.01 -0.02 -0.04 1.90 1.80 1fvnA12 ARG 35 HB3 -0.02 0.04 0.16 -0.04 1.80 1.93 1fvnA12 ARG 35 HG2 0.02 -0.01 0.05 -0.04 1.67 1.69 1fvnA12 ARG 35 HG3 0.01 0.04 -0.14 -0.04 1.67 1.54 1fvnA12 ARG 35 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1fvnA12 ARG 35 HD3 -0.02 0.01 -0.04 -0.04 3.22 3.13 1fvnA12 TYR 36 H 0.09 0.99 -0.21 -0.55 8.29 8.61 1fvnA12 TYR 36 HA -0.01 0.03 0.22 -0.75 4.56 4.05 1fvnA12 TYR 36 HB2 -0.01 -0.01 -0.03 -0.04 3.06 2.98 1fvnA12 TYR 36 HB3 -0.01 0.05 -0.66 -0.04 2.98 2.32 1fvnA12 TYR 36 HD2 -0.01 0.01 0.02 -0.04 7.15 7.13 1fvnA12 TYR 36 HE2 -0.00 -0.03 0.02 -0.04 6.85 6.80