============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 2 1.000 -2.498 4.265 4.407 -99.200 -91.000 TYR 8 0.840 0.486 5.801 -10.644 -99.200 -91.000 HIS 11 0.900 4.135 -0.008 -6.715 -99.200 -91.000 HIS 13 0.900 1.268 4.422 2.675 -99.200 -91.000 TYR 24 0.840 -2.598 -6.707 -1.156 -99.200 -91.000 TRP 28 1.040 -11.395 -1.176 7.923 -99.200 -91.000 TRP6 28 1.020 -12.158 0.924 7.055 -99.200 -91.000 HIS 29 0.900 -14.622 -1.880 5.702 -99.200 -91.000 TYR 36 0.840 4.474 -6.706 -2.432 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fjnA16 GLY 1 HA2 -0.24 -0.10 0.21 -0.51 4.01 3.37 1fjnA16 GLY 1 HA3 -0.53 -0.02 0.15 -0.51 4.01 3.10 1fjnA16 PHE 2 H -0.63 0.10 0.08 -0.55 8.34 7.34 1fjnA16 PHE 2 HA -0.23 0.00 0.26 -0.75 4.62 3.91 1fjnA16 PHE 2 HB2 -0.11 0.22 -0.02 -0.04 3.15 3.21 1fjnA16 PHE 2 HB3 -0.36 -0.02 0.10 -0.04 3.06 2.74 1fjnA16 PHE 2 HD2 -0.49 0.06 -0.07 -0.04 7.28 6.73 1fjnA16 PHE 2 HE2 -0.15 -0.01 -0.01 -0.04 7.38 7.17 1fjnA16 PHE 2 HZ -0.09 0.00 -0.02 -0.04 7.32 7.18 1fjnA16 GLY 3 H -0.04 0.01 -0.37 -0.55 8.43 7.48 1fjnA16 GLY 3 HA2 0.02 0.00 0.22 -0.51 4.01 3.74 1fjnA16 GLY 3 HA3 0.05 -0.06 0.40 -0.51 4.01 3.89 1fjnA16 CYS 4 H 0.04 0.13 -0.18 -0.55 8.50 7.93 1fjnA16 CYS 4 HA 0.09 0.13 0.68 -0.75 4.58 4.72 1fjnA16 CYS 4 HB2 0.10 0.32 0.17 -0.04 2.97 3.51 1fjnA16 CYS 4 HB3 0.11 0.15 0.19 -0.04 2.97 3.37 1fjnA16 PRO 5 HA 0.09 0.24 0.38 -0.51 4.44 4.65 1fjnA16 PRO 5 HB2 0.07 -0.07 0.14 -0.04 2.28 2.38 1fjnA16 PRO 5 HB3 0.07 0.23 0.19 -0.04 2.02 2.47 1fjnA16 PRO 5 HG2 0.05 -0.05 0.03 -0.04 2.03 2.01 1fjnA16 PRO 5 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 1fjnA16 PRO 5 HD2 0.04 0.00 0.20 -0.04 3.68 3.89 1fjnA16 PRO 5 HD3 0.05 0.14 0.27 -0.04 3.65 4.06 1fjnA16 ASN 6 H 0.07 0.11 -0.21 -0.55 8.53 7.96 1fjnA16 ASN 6 HA 0.09 -0.02 0.46 -0.75 4.76 4.54 1fjnA16 ASN 6 HB2 0.07 0.05 0.06 -0.04 2.88 3.02 1fjnA16 ASN 6 HB3 0.09 0.13 0.14 -0.04 2.79 3.11 1fjnA16 ASN 6 HD21 0.07 0.07 0.04 -0.04 7.03 7.17 1fjnA16 ASN 6 HD22 0.10 0.01 0.06 -0.04 7.74 7.87 1fjnA16 ASN 7 H 0.11 0.11 0.27 -0.55 8.53 8.47 1fjnA16 ASN 7 HA 0.15 0.19 0.70 -0.75 4.76 5.04 1fjnA16 ASN 7 HB2 0.09 -0.03 0.20 -0.04 2.88 3.09 1fjnA16 ASN 7 HB3 0.10 0.04 0.10 -0.04 2.79 2.99 1fjnA16 ASN 7 HD21 0.09 -0.02 0.11 -0.04 7.03 7.17 1fjnA16 ASN 7 HD22 0.14 0.02 0.10 -0.04 7.74 7.96 1fjnA16 TYR 8 H 0.22 0.04 0.03 -0.55 8.29 8.03 1fjnA16 TYR 8 HA 0.08 0.13 0.47 -0.75 4.56 4.50 1fjnA16 TYR 8 HB2 0.04 0.00 0.15 -0.04 3.06 3.21 1fjnA16 TYR 8 HB3 0.05 -0.04 0.13 -0.04 2.98 3.08 1fjnA16 TYR 8 HD2 0.07 -0.01 0.08 -0.04 7.15 7.25 1fjnA16 TYR 8 HE2 0.06 0.02 -0.00 -0.04 6.85 6.88 1fjnA16 GLN 9 H 0.14 0.09 -0.08 -0.55 8.47 8.07 1fjnA16 GLN 9 HA -0.05 0.04 0.38 -0.75 4.36 3.98 1fjnA16 GLN 9 HB2 0.06 0.26 0.19 -0.04 2.15 2.62 1fjnA16 GLN 9 HB3 0.02 0.00 -0.05 -0.04 2.02 1.96 1fjnA16 GLN 9 HG2 -0.02 -0.13 0.06 -0.04 2.40 2.26 1fjnA16 GLN 9 HG3 0.01 0.02 0.04 -0.04 2.39 2.43 1fjnA16 GLN 9 HE21 -0.34 -0.05 -0.10 -0.04 6.97 6.44 1fjnA16 GLN 9 HE22 -0.16 0.02 -0.03 -0.04 7.69 7.48 1fjnA16 CYS 10 H 0.14 0.14 -0.44 -0.55 8.50 7.79 1fjnA16 CYS 10 HA 0.16 0.17 0.34 -0.75 4.58 4.50 1fjnA16 CYS 10 HB2 0.13 0.32 -0.05 -0.04 2.97 3.33 1fjnA16 CYS 10 HB3 0.15 -0.06 -0.01 -0.04 2.97 3.01 1fjnA16 HIS 11 H 0.25 0.53 -0.35 -0.55 8.41 8.30 1fjnA16 HIS 11 HA 0.04 -0.06 0.35 -0.75 4.63 4.20 1fjnA16 HIS 11 HB2 0.14 0.18 0.23 -0.04 3.26 3.77 1fjnA16 HIS 11 HB3 0.19 0.07 0.18 -0.04 3.20 3.59 1fjnA16 HIS 11 HD2 0.12 -0.02 -0.03 -0.04 6.97 6.99 1fjnA16 HIS 11 HE1 0.07 -0.04 0.07 -0.04 7.75 7.81 1fjnA16 ARG 12 H 0.14 0.44 -0.24 -0.55 8.46 8.25 1fjnA16 ARG 12 HA -0.06 0.02 0.40 -0.75 4.34 3.95 1fjnA16 ARG 12 HB2 -0.02 0.04 0.13 -0.04 1.90 2.01 1fjnA16 ARG 12 HB3 0.01 0.06 0.04 -0.04 1.80 1.86 1fjnA16 ARG 12 HG2 -0.02 -0.01 -0.00 -0.04 1.67 1.60 1fjnA16 ARG 12 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.65 1fjnA16 ARG 12 HD2 -0.11 -0.02 -0.01 -0.04 3.22 3.03 1fjnA16 ARG 12 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1fjnA16 HIS 13 H 0.11 0.52 -0.25 -0.55 8.41 8.25 1fjnA16 HIS 13 HA -0.04 -0.03 0.39 -0.75 4.63 4.19 1fjnA16 HIS 13 HB2 0.06 -0.02 0.09 -0.04 3.26 3.36 1fjnA16 HIS 13 HB3 -0.04 0.17 0.16 -0.04 3.20 3.45 1fjnA16 HIS 13 HD2 -0.55 0.02 -0.11 -0.04 6.97 6.29 1fjnA16 HIS 13 HE1 -0.12 -0.02 -0.03 -0.04 7.75 7.53 1fjnA16 CYS 14 H -0.08 0.60 -0.20 -0.55 8.50 8.26 1fjnA16 CYS 14 HA -0.37 -0.03 0.25 -0.75 4.58 3.67 1fjnA16 CYS 14 HB2 -0.19 0.10 -0.12 -0.04 2.97 2.72 1fjnA16 CYS 14 HB3 -0.27 0.00 -0.40 -0.04 2.97 2.26 1fjnA16 LYS 15 H -0.21 0.29 -0.51 -0.55 8.42 7.44 1fjnA16 LYS 15 HA -0.17 0.14 0.42 -0.75 4.32 3.95 1fjnA16 LYS 15 HB2 -0.13 0.10 0.18 -0.04 1.87 1.98 1fjnA16 LYS 15 HB3 -0.11 -0.11 0.03 -0.04 1.79 1.56 1fjnA16 LYS 15 HG2 -0.36 0.11 0.03 -0.04 1.46 1.19 1fjnA16 LYS 15 HG3 -0.36 -0.01 -0.01 -0.04 1.46 1.04 1fjnA16 LYS 15 HD2 -0.09 -0.09 0.01 -0.04 1.69 1.49 1fjnA16 LYS 15 HD3 -0.12 0.02 0.06 -0.04 1.68 1.60 1fjnA16 LYS 15 HE2 -0.45 -0.04 -0.03 -0.04 2.99 2.42 1fjnA16 LYS 15 HE3 0.03 -0.10 0.00 -0.04 2.99 2.88 1fjnA16 SER 16 H -0.14 0.45 -0.10 -0.55 8.46 8.12 1fjnA16 SER 16 HA -0.07 -0.06 0.36 -0.75 4.49 3.96 1fjnA16 SER 16 HB2 -0.04 -0.11 0.07 -0.04 3.95 3.83 1fjnA16 SER 16 HB3 -0.04 -0.03 0.12 -0.04 3.93 3.94 1fjnA16 ILE 17 H -0.26 0.27 -0.61 -0.55 8.25 7.10 1fjnA16 ILE 17 HA -0.14 0.01 0.59 -0.75 4.18 3.89 1fjnA16 ILE 17 HB -0.27 0.11 0.07 -0.04 1.89 1.76 1fjnA16 ILE 17 HG12 -0.30 -0.09 -0.03 -0.04 1.49 1.04 1fjnA16 ILE 17 HG13 -0.48 0.04 -0.05 -0.04 1.21 0.67 1fjnA16 ILE 17 HG23 -0.15 -0.02 -0.09 -0.04 0.93 0.64 1fjnA16 ILE 17 HD13 -0.86 -0.05 -0.12 -0.04 0.88 -0.19 1fjnA16 PRO 18 HA -0.06 0.12 0.52 -0.51 4.44 4.51 1fjnA16 PRO 18 HB2 -0.04 -0.03 0.01 -0.04 2.28 2.18 1fjnA16 PRO 18 HB3 -0.04 0.04 0.12 -0.04 2.02 2.09 1fjnA16 PRO 18 HG2 -0.05 -0.03 0.12 -0.04 2.03 2.04 1fjnA16 PRO 18 HG3 -0.04 0.02 0.12 -0.04 2.03 2.08 1fjnA16 PRO 18 HD2 -0.09 0.02 0.24 -0.04 3.68 3.82 1fjnA16 PRO 18 HD3 -0.08 0.31 0.34 -0.04 3.65 4.18 1fjnA16 GLY 19 H -0.05 0.19 0.17 -0.55 8.43 8.19 1fjnA16 GLY 19 HA2 -0.03 -0.06 0.37 -0.51 4.01 3.78 1fjnA16 GLY 19 HA3 -0.04 0.15 0.71 -0.51 4.01 4.32 1fjnA16 ARG 20 H -0.09 0.32 -0.41 -0.55 8.46 7.73 1fjnA16 ARG 20 HA -0.08 0.17 0.81 -0.75 4.34 4.50 1fjnA16 ARG 20 HB2 -0.20 0.28 -0.10 -0.04 1.90 1.84 1fjnA16 ARG 20 HB3 -0.21 -0.08 -0.07 -0.04 1.80 1.39 1fjnA16 ARG 20 HG2 -0.12 0.02 -0.40 -0.04 1.67 1.13 1fjnA16 ARG 20 HG3 -0.17 -0.03 -0.16 -0.04 1.67 1.27 1fjnA16 ARG 20 HD2 -0.09 -0.01 -0.36 -0.04 3.22 2.71 1fjnA16 ARG 20 HD3 -0.06 0.04 -0.59 -0.04 3.22 2.56 1fjnA16 CYS 21 H -0.11 0.42 0.17 -0.55 8.50 8.43 1fjnA16 CYS 21 HA -0.06 0.19 0.80 -0.75 4.58 4.76 1fjnA16 CYS 21 HB2 0.09 -0.00 0.01 -0.04 2.97 3.03 1fjnA16 CYS 21 HB3 0.13 -0.02 -0.02 -0.04 2.97 3.02 1fjnA16 GLY 22 H -0.44 0.10 0.18 -0.55 8.43 7.72 1fjnA16 GLY 22 HA2 -0.13 0.26 0.75 -0.51 4.01 4.38 1fjnA16 GLY 22 HA3 0.17 -0.02 0.31 -0.51 4.01 3.96 1fjnA16 GLY 23 H 0.23 0.24 0.20 -0.55 8.43 8.55 1fjnA16 GLY 23 HA2 -0.06 0.12 0.59 -0.51 4.01 4.15 1fjnA16 GLY 23 HA3 -0.11 0.04 0.18 -0.51 4.01 3.61 1fjnA16 TYR 24 H -0.14 0.59 0.22 -0.55 8.29 8.42 1fjnA16 TYR 24 HA 0.12 0.09 0.64 -0.75 4.56 4.65 1fjnA16 TYR 24 HB2 0.09 -0.00 0.06 -0.04 3.06 3.17 1fjnA16 TYR 24 HB3 0.15 0.03 -0.21 -0.04 2.98 2.91 1fjnA16 TYR 24 HD2 0.17 0.07 -0.29 -0.04 7.15 7.06 1fjnA16 TYR 24 HE2 0.11 -0.05 -0.14 -0.04 6.85 6.74 1fjnA16 CYS 25 H 0.21 0.14 0.09 -0.55 8.50 8.39 1fjnA16 CYS 25 HA 0.01 0.25 0.57 -0.75 4.58 4.66 1fjnA16 CYS 25 HB2 0.13 0.03 0.19 -0.04 2.97 3.27 1fjnA16 CYS 25 HB3 0.11 0.25 -0.07 -0.04 2.97 3.21 1fjnA16 GLY 26 H -0.04 0.74 0.24 -0.55 8.43 8.82 1fjnA16 GLY 26 HA2 0.14 -0.11 0.39 -0.51 4.01 3.92 1fjnA16 GLY 26 HA3 0.31 0.11 0.30 -0.51 4.01 4.21 1fjnA16 GLY 27 H 0.10 0.11 0.00 -0.55 8.43 8.09 1fjnA16 GLY 27 HA2 0.09 0.07 0.37 -0.51 4.01 4.03 1fjnA16 GLY 27 HA3 0.09 0.26 0.85 -0.51 4.01 4.70 1fjnA16 TRP 28 H 0.21 0.17 -0.13 -0.55 7.97 7.68 1fjnA16 TRP 28 HA -0.23 0.24 0.91 -0.75 4.62 4.79 1fjnA16 TRP 28 HB2 -0.09 0.06 -0.00 -0.04 3.23 3.15 1fjnA16 TRP 28 HB3 -0.07 -0.03 0.15 -0.04 3.23 3.24 1fjnA16 TRP 28 HD1 -0.21 0.02 0.01 -0.04 7.22 7.00 1fjnA16 TRP 28 HE1 -0.11 0.01 -0.02 -0.04 10.20 10.04 1fjnA16 TRP 28 HE3 -0.01 -0.08 -0.03 -0.04 7.59 7.43 1fjnA16 TRP 28 HZ2 0.13 0.00 -0.03 -0.04 7.44 7.50 1fjnA16 TRP 28 HZ3 0.06 0.06 -0.04 -0.04 7.13 7.17 1fjnA16 TRP 28 HH2 0.10 0.01 -0.03 -0.04 7.19 7.23 1fjnA16 HIS 29 H -0.32 0.29 0.02 -0.55 8.41 7.86 1fjnA16 HIS 29 HA -0.24 0.07 0.28 -0.75 4.63 3.98 1fjnA16 HIS 29 HB2 -0.70 0.20 -0.02 -0.04 3.26 2.70 1fjnA16 HIS 29 HB3 -0.40 0.04 0.14 -0.04 3.20 2.94 1fjnA16 HIS 29 HD2 -0.38 0.01 0.06 -0.04 6.97 6.61 1fjnA16 HIS 29 HE1 -0.49 0.02 -0.03 -0.04 7.75 7.20 1fjnA16 ARG 30 H 0.05 -0.08 -0.50 -0.55 8.46 7.38 1fjnA16 ARG 30 HA 0.10 -0.07 -0.01 -0.75 4.34 3.61 1fjnA16 ARG 30 HB2 0.06 -0.09 -0.19 -0.04 1.90 1.64 1fjnA16 ARG 30 HB3 0.05 0.21 0.02 -0.04 1.80 2.04 1fjnA16 ARG 30 HG2 0.09 -0.04 0.15 -0.04 1.67 1.82 1fjnA16 ARG 30 HG3 0.12 0.22 -0.12 -0.04 1.67 1.85 1fjnA16 ARG 30 HD2 0.05 -0.04 -0.00 -0.04 3.22 3.19 1fjnA16 ARG 30 HD3 0.08 -0.00 0.06 -0.04 3.22 3.31 1fjnA16 LEU 31 H 0.18 0.21 -0.58 -0.55 8.37 7.64 1fjnA16 LEU 31 HA 0.15 0.14 0.73 -0.75 4.35 4.62 1fjnA16 LEU 31 HB2 0.60 0.09 0.04 -0.04 1.64 2.33 1fjnA16 LEU 31 HB3 0.31 0.11 0.02 -0.04 1.64 2.04 1fjnA16 LEU 31 HG 0.11 0.19 -0.31 -0.04 1.64 1.58 1fjnA16 LEU 31 HD13 0.13 -0.04 -0.03 -0.04 0.93 0.95 1fjnA16 LEU 31 HD23 0.11 -0.02 -0.10 -0.04 0.89 0.83 1fjnA16 ARG 32 H 0.23 -0.23 -0.07 -0.55 8.46 7.84 1fjnA16 ARG 32 HA 0.29 0.16 0.56 -0.75 4.34 4.60 1fjnA16 ARG 32 HB2 0.25 -0.15 0.08 -0.04 1.90 2.04 1fjnA16 ARG 32 HB3 0.10 0.10 -0.08 -0.04 1.80 1.88 1fjnA16 ARG 32 HG2 0.07 0.04 -0.07 -0.04 1.67 1.68 1fjnA16 ARG 32 HG3 0.21 0.02 0.05 -0.04 1.67 1.91 1fjnA16 ARG 32 HD2 0.03 0.01 -0.04 -0.04 3.22 3.19 1fjnA16 ARG 32 HD3 0.03 -0.05 -0.03 -0.04 3.22 3.14 1fjnA16 CYS 33 H 0.21 0.13 0.05 -0.55 8.50 8.34 1fjnA16 CYS 33 HA -0.03 0.18 0.62 -0.75 4.58 4.59 1fjnA16 CYS 33 HB2 -0.22 -0.05 0.08 -0.04 2.97 2.73 1fjnA16 CYS 33 HB3 -0.02 -0.00 -0.12 -0.04 2.97 2.78 1fjnA16 THR 34 H -0.40 0.70 0.31 -0.55 8.28 8.34 1fjnA16 THR 34 HA -0.15 0.10 0.80 -0.75 4.39 4.38 1fjnA16 THR 34 HB -1.14 -0.02 0.18 -0.04 4.32 3.30 1fjnA16 THR 34 HG23 0.07 -0.01 -0.11 -0.04 1.22 1.13 1fjnA16 CYS 35 H -0.13 0.18 0.16 -0.55 8.50 8.16 1fjnA16 CYS 35 HA -0.29 0.14 1.02 -0.75 4.58 4.70 1fjnA16 CYS 35 HB2 -0.19 -0.03 -0.03 -0.04 2.97 2.68 1fjnA16 CYS 35 HB3 -0.31 0.15 0.03 -0.04 2.97 2.80 1fjnA16 TYR 36 H -0.93 0.49 0.31 -0.55 8.29 7.61 1fjnA16 TYR 36 HA 0.03 0.16 0.92 -0.75 4.56 4.92 1fjnA16 TYR 36 HB2 0.04 0.07 0.07 -0.04 3.06 3.20 1fjnA16 TYR 36 HB3 0.08 0.00 -0.02 -0.04 2.98 3.00 1fjnA16 TYR 36 HD2 0.12 0.13 -0.14 -0.04 7.15 7.21 1fjnA16 TYR 36 HE2 0.15 -0.01 -0.12 -0.04 6.85 6.83 1fjnA16 ARG 37 H 0.14 0.07 0.15 -0.55 8.46 8.28 1fjnA16 ARG 37 HA 0.03 0.38 0.59 -0.75 4.34 4.59 1fjnA16 ARG 37 HB2 0.07 -0.03 0.05 -0.04 1.90 1.94 1fjnA16 ARG 37 HB3 0.04 0.03 0.06 -0.04 1.80 1.89 1fjnA16 ARG 37 HG2 0.02 0.06 0.06 -0.04 1.67 1.77 1fjnA16 ARG 37 HG3 0.04 -0.05 0.06 -0.04 1.67 1.68 1fjnA16 ARG 37 HD2 0.04 -0.02 0.03 -0.04 3.22 3.24 1fjnA16 ARG 37 HD3 0.02 -0.00 0.02 -0.04 3.22 3.22 1fjnA16 CYS 38 H 0.03 0.29 0.17 -0.55 8.50 8.45 1fjnA16 CYS 38 HA 0.11 0.08 0.76 -0.75 4.58 4.78 1fjnA16 CYS 38 HB2 0.02 0.06 -0.07 -0.04 2.97 2.94 1fjnA16 CYS 38 HB3 0.02 -0.01 0.09 -0.04 2.97 3.03 1fjnA16 GLY 39 H 0.06 0.17 0.05 -0.55 8.43 8.17 1fjnA16 GLY 39 HA2 0.02 0.03 0.18 -0.51 4.01 3.73 1fjnA16 GLY 39 HA3 0.02 0.12 0.28 -0.51 4.01 3.92