============================================================================= 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 -2.664 4.009 4.686 -99.200 -91.000 TYR 8 0.840 0.663 5.825 -10.209 -99.200 -91.000 HIS 11 0.900 4.606 0.332 -6.296 -99.200 -91.000 HIS 13 0.900 1.197 4.231 2.741 -99.200 -91.000 TYR 24 0.840 -2.824 -6.811 -1.024 -99.200 -91.000 TRP 28 1.040 -11.343 -0.646 8.114 -99.200 -91.000 TRP6 28 1.020 -12.217 1.336 7.088 -99.200 -91.000 HIS 29 0.900 -14.643 -1.632 6.127 -99.200 -91.000 TYR 36 0.840 4.310 -7.136 -1.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fjnA17 GLY 1 HA2 -0.21 -0.09 0.21 -0.51 4.01 3.41 1fjnA17 GLY 1 HA3 -0.48 -0.03 0.19 -0.51 4.01 3.19 1fjnA17 PHE 2 H -0.67 0.12 0.09 -0.55 8.34 7.33 1fjnA17 PHE 2 HA -0.28 0.02 0.28 -0.75 4.62 3.88 1fjnA17 PHE 2 HB2 -0.16 0.21 -0.06 -0.04 3.15 3.09 1fjnA17 PHE 2 HB3 -0.45 0.00 0.12 -0.04 3.06 2.70 1fjnA17 PHE 2 HD2 -0.69 0.07 -0.05 -0.04 7.28 6.57 1fjnA17 PHE 2 HE2 -0.16 0.01 -0.01 -0.04 7.38 7.18 1fjnA17 PHE 2 HZ -0.12 0.01 -0.01 -0.04 7.32 7.16 1fjnA17 GLY 3 H -0.05 0.01 -0.45 -0.55 8.43 7.39 1fjnA17 GLY 3 HA2 0.02 -0.00 0.20 -0.51 4.01 3.72 1fjnA17 GLY 3 HA3 0.04 -0.00 0.34 -0.51 4.01 3.88 1fjnA17 CYS 4 H 0.05 0.23 -0.21 -0.55 8.50 8.01 1fjnA17 CYS 4 HA 0.08 0.01 0.60 -0.75 4.58 4.53 1fjnA17 CYS 4 HB2 0.11 0.45 0.01 -0.04 2.97 3.50 1fjnA17 CYS 4 HB3 0.11 0.10 -0.02 -0.04 2.97 3.11 1fjnA17 PRO 5 HA 0.09 0.14 0.28 -0.51 4.44 4.44 1fjnA17 PRO 5 HB2 0.07 -0.06 0.17 -0.04 2.28 2.41 1fjnA17 PRO 5 HB3 0.08 0.23 0.17 -0.04 2.02 2.45 1fjnA17 PRO 5 HG2 0.05 -0.04 0.03 -0.04 2.03 2.03 1fjnA17 PRO 5 HG3 0.05 0.06 0.08 -0.04 2.03 2.18 1fjnA17 PRO 5 HD2 0.05 0.01 0.18 -0.04 3.68 3.88 1fjnA17 PRO 5 HD3 0.06 0.16 0.27 -0.04 3.65 4.10 1fjnA17 ASN 6 H 0.07 0.15 -0.24 -0.55 8.53 7.97 1fjnA17 ASN 6 HA 0.09 -0.02 0.48 -0.75 4.76 4.56 1fjnA17 ASN 6 HB2 0.08 0.05 0.05 -0.04 2.88 3.02 1fjnA17 ASN 6 HB3 0.09 0.15 0.26 -0.04 2.79 3.25 1fjnA17 ASN 6 HD21 0.08 0.07 0.03 -0.04 7.03 7.16 1fjnA17 ASN 6 HD22 0.10 0.01 0.04 -0.04 7.74 7.85 1fjnA17 ASN 7 H 0.11 0.21 0.35 -0.55 8.53 8.65 1fjnA17 ASN 7 HA 0.12 0.08 0.39 -0.75 4.76 4.60 1fjnA17 ASN 7 HB2 0.11 -0.03 0.20 -0.04 2.88 3.12 1fjnA17 ASN 7 HB3 0.12 0.05 0.09 -0.04 2.79 3.01 1fjnA17 ASN 7 HD21 0.16 0.13 0.19 -0.04 7.03 7.46 1fjnA17 ASN 7 HD22 0.19 -0.04 0.15 -0.04 7.74 8.01 1fjnA17 TYR 8 H 0.22 0.05 -0.17 -0.55 8.29 7.84 1fjnA17 TYR 8 HA 0.11 0.12 0.45 -0.75 4.56 4.50 1fjnA17 TYR 8 HB2 0.06 0.03 0.10 -0.04 3.06 3.20 1fjnA17 TYR 8 HB3 0.06 -0.06 0.12 -0.04 2.98 3.05 1fjnA17 TYR 8 HD2 0.07 -0.01 -0.02 -0.04 7.15 7.15 1fjnA17 TYR 8 HE2 0.05 0.02 -0.03 -0.04 6.85 6.84 1fjnA17 GLN 9 H 0.14 0.06 -0.12 -0.55 8.47 8.01 1fjnA17 GLN 9 HA -0.22 0.04 0.42 -0.75 4.36 3.84 1fjnA17 GLN 9 HB2 0.06 0.28 0.22 -0.04 2.15 2.66 1fjnA17 GLN 9 HB3 0.02 -0.01 0.03 -0.04 2.02 2.01 1fjnA17 GLN 9 HG2 0.20 -0.12 0.06 -0.04 2.40 2.50 1fjnA17 GLN 9 HG3 0.09 0.02 0.04 -0.04 2.39 2.50 1fjnA17 GLN 9 HE21 0.38 -0.03 -0.03 -0.04 6.97 7.25 1fjnA17 GLN 9 HE22 0.18 0.02 -0.03 -0.04 7.69 7.82 1fjnA17 CYS 10 H 0.07 0.57 -0.19 -0.55 8.50 8.40 1fjnA17 CYS 10 HA 0.10 0.25 0.33 -0.75 4.58 4.50 1fjnA17 CYS 10 HB2 0.09 0.19 -0.21 -0.04 2.97 3.00 1fjnA17 CYS 10 HB3 0.10 -0.05 -0.03 -0.04 2.97 2.94 1fjnA17 HIS 11 H 0.11 0.59 -0.32 -0.55 8.41 8.25 1fjnA17 HIS 11 HA -0.04 -0.07 0.34 -0.75 4.63 4.11 1fjnA17 HIS 11 HB2 0.02 0.03 0.19 -0.04 3.26 3.46 1fjnA17 HIS 11 HB3 -0.06 0.14 0.21 -0.04 3.20 3.45 1fjnA17 HIS 11 HD2 0.02 -0.03 -0.01 -0.04 6.97 6.90 1fjnA17 HIS 11 HE1 -0.02 0.28 0.13 -0.04 7.75 8.09 1fjnA17 ARG 12 H -0.16 0.39 -0.33 -0.55 8.46 7.81 1fjnA17 ARG 12 HA -0.33 0.01 0.40 -0.75 4.34 3.66 1fjnA17 ARG 12 HB2 -0.33 0.02 0.16 -0.04 1.90 1.71 1fjnA17 ARG 12 HB3 -0.12 0.10 0.10 -0.04 1.80 1.83 1fjnA17 ARG 12 HG2 -0.10 -0.02 -0.06 -0.04 1.67 1.45 1fjnA17 ARG 12 HG3 -0.17 -0.01 0.07 -0.04 1.67 1.51 1fjnA17 ARG 12 HD2 -0.26 -0.00 0.00 -0.04 3.22 2.92 1fjnA17 ARG 12 HD3 -0.11 -0.03 -0.01 -0.04 3.22 3.03 1fjnA17 HIS 13 H 0.03 0.53 -0.20 -0.55 8.41 8.21 1fjnA17 HIS 13 HA -0.05 -0.03 0.39 -0.75 4.63 4.18 1fjnA17 HIS 13 HB2 0.06 -0.05 0.09 -0.04 3.26 3.32 1fjnA17 HIS 13 HB3 -0.03 0.21 0.15 -0.04 3.20 3.49 1fjnA17 HIS 13 HD2 -0.38 0.03 -0.12 -0.04 6.97 6.47 1fjnA17 HIS 13 HE1 0.06 -0.02 -0.01 -0.04 7.75 7.73 1fjnA17 CYS 14 H -0.09 0.48 -0.29 -0.55 8.50 8.05 1fjnA17 CYS 14 HA -0.33 -0.02 0.32 -0.75 4.58 3.80 1fjnA17 CYS 14 HB2 -0.08 0.12 -0.12 -0.04 2.97 2.85 1fjnA17 CYS 14 HB3 -0.19 -0.02 -0.37 -0.04 2.97 2.35 1fjnA17 LYS 15 H -0.26 0.35 -0.37 -0.55 8.42 7.59 1fjnA17 LYS 15 HA -0.16 0.14 0.40 -0.75 4.32 3.95 1fjnA17 LYS 15 HB2 -0.28 0.09 0.21 -0.04 1.87 1.85 1fjnA17 LYS 15 HB3 -0.17 -0.10 -0.00 -0.04 1.79 1.48 1fjnA17 LYS 15 HG2 -0.21 0.09 0.07 -0.04 1.46 1.37 1fjnA17 LYS 15 HG3 -0.84 0.14 0.02 -0.04 1.46 0.73 1fjnA17 LYS 15 HD2 -0.16 -0.04 0.01 -0.04 1.69 1.45 1fjnA17 LYS 15 HD3 -0.13 -0.05 0.01 -0.04 1.68 1.46 1fjnA17 LYS 15 HE2 -0.34 -0.07 -0.06 -0.04 2.99 2.48 1fjnA17 LYS 15 HE3 -0.65 0.06 -0.16 -0.04 2.99 2.21 1fjnA17 SER 16 H -0.18 0.40 -0.17 -0.55 8.46 7.96 1fjnA17 SER 16 HA -0.09 -0.03 0.38 -0.75 4.49 3.99 1fjnA17 SER 16 HB2 -0.07 -0.09 0.02 -0.04 3.95 3.77 1fjnA17 SER 16 HB3 -0.07 -0.07 0.08 -0.04 3.93 3.83 1fjnA17 ILE 17 H -0.26 0.24 -0.51 -0.55 8.25 7.17 1fjnA17 ILE 17 HA -0.14 -0.01 0.49 -0.75 4.18 3.77 1fjnA17 ILE 17 HB -0.23 0.15 0.10 -0.04 1.89 1.86 1fjnA17 ILE 17 HG12 -0.28 -0.09 0.00 -0.04 1.49 1.09 1fjnA17 ILE 17 HG13 -0.51 0.11 0.04 -0.04 1.21 0.82 1fjnA17 ILE 17 HG23 -0.13 -0.04 -0.12 -0.04 0.93 0.60 1fjnA17 ILE 17 HD13 -0.54 -0.03 -0.11 -0.04 0.88 0.16 1fjnA17 PRO 18 HA -0.06 0.12 0.51 -0.51 4.44 4.50 1fjnA17 PRO 18 HB2 -0.04 -0.03 0.05 -0.04 2.28 2.22 1fjnA17 PRO 18 HB3 -0.04 0.04 0.12 -0.04 2.02 2.10 1fjnA17 PRO 18 HG2 -0.04 -0.03 0.16 -0.04 2.03 2.07 1fjnA17 PRO 18 HG3 -0.04 0.02 0.13 -0.04 2.03 2.10 1fjnA17 PRO 18 HD2 -0.08 0.01 0.23 -0.04 3.68 3.81 1fjnA17 PRO 18 HD3 -0.07 0.29 0.33 -0.04 3.65 4.16 1fjnA17 GLY 19 H -0.04 0.25 0.15 -0.55 8.43 8.24 1fjnA17 GLY 19 HA2 -0.02 -0.05 0.38 -0.51 4.01 3.81 1fjnA17 GLY 19 HA3 -0.03 0.16 0.81 -0.51 4.01 4.44 1fjnA17 ARG 20 H -0.08 0.25 -0.52 -0.55 8.46 7.57 1fjnA17 ARG 20 HA -0.06 0.16 0.55 -0.75 4.34 4.23 1fjnA17 ARG 20 HB2 -0.16 0.34 -0.05 -0.04 1.90 1.99 1fjnA17 ARG 20 HB3 -0.20 -0.08 -0.08 -0.04 1.80 1.39 1fjnA17 ARG 20 HG2 -0.10 -0.03 -0.27 -0.04 1.67 1.24 1fjnA17 ARG 20 HG3 -0.15 -0.02 -0.13 -0.04 1.67 1.33 1fjnA17 ARG 20 HD2 -0.08 -0.00 -0.64 -0.04 3.22 2.46 1fjnA17 ARG 20 HD3 -0.05 -0.06 -0.35 -0.04 3.22 2.72 1fjnA17 CYS 21 H -0.09 0.39 0.19 -0.55 8.50 8.45 1fjnA17 CYS 21 HA -0.00 0.20 0.80 -0.75 4.58 4.82 1fjnA17 CYS 21 HB2 0.09 -0.00 0.04 -0.04 2.97 3.07 1fjnA17 CYS 21 HB3 0.12 -0.03 0.01 -0.04 2.97 3.03 1fjnA17 GLY 22 H -0.36 0.09 0.19 -0.55 8.43 7.81 1fjnA17 GLY 22 HA2 0.15 0.26 0.80 -0.51 4.01 4.71 1fjnA17 GLY 22 HA3 -0.01 -0.02 0.31 -0.51 4.01 3.78 1fjnA17 GLY 23 H 0.04 0.24 0.19 -0.55 8.43 8.36 1fjnA17 GLY 23 HA2 -0.13 0.15 0.65 -0.51 4.01 4.17 1fjnA17 GLY 23 HA3 -0.12 0.03 0.13 -0.51 4.01 3.54 1fjnA17 TYR 24 H -0.19 0.60 0.21 -0.55 8.29 8.37 1fjnA17 TYR 24 HA 0.07 0.11 0.69 -0.75 4.56 4.68 1fjnA17 TYR 24 HB2 0.07 -0.01 0.06 -0.04 3.06 3.14 1fjnA17 TYR 24 HB3 0.11 0.03 -0.19 -0.04 2.98 2.89 1fjnA17 TYR 24 HD2 0.14 0.06 -0.30 -0.04 7.15 7.01 1fjnA17 TYR 24 HE2 0.10 -0.04 -0.13 -0.04 6.85 6.74 1fjnA17 CYS 25 H 0.19 0.13 0.09 -0.55 8.50 8.37 1fjnA17 CYS 25 HA -0.01 0.28 0.61 -0.75 4.58 4.70 1fjnA17 CYS 25 HB2 0.12 -0.00 0.19 -0.04 2.97 3.24 1fjnA17 CYS 25 HB3 0.10 0.21 -0.05 -0.04 2.97 3.18 1fjnA17 GLY 26 H -0.08 0.63 0.26 -0.55 8.43 8.69 1fjnA17 GLY 26 HA2 0.14 -0.04 0.43 -0.51 4.01 4.03 1fjnA17 GLY 26 HA3 0.32 0.08 0.27 -0.51 4.01 4.17 1fjnA17 GLY 27 H 0.10 0.15 0.04 -0.55 8.43 8.17 1fjnA17 GLY 27 HA2 0.08 0.08 0.34 -0.51 4.01 4.00 1fjnA17 GLY 27 HA3 0.08 0.23 0.88 -0.51 4.01 4.69 1fjnA17 TRP 28 H 0.22 0.24 -0.03 -0.55 7.97 7.85 1fjnA17 TRP 28 HA -0.24 0.15 0.59 -0.75 4.62 4.37 1fjnA17 TRP 28 HB2 -0.09 0.04 0.07 -0.04 3.23 3.21 1fjnA17 TRP 28 HB3 -0.07 -0.01 0.12 -0.04 3.23 3.23 1fjnA17 TRP 28 HD1 -0.20 0.00 -0.01 -0.04 7.22 6.97 1fjnA17 TRP 28 HE1 -0.11 0.01 -0.03 -0.04 10.20 10.03 1fjnA17 TRP 28 HE3 -0.00 -0.06 -0.06 -0.04 7.59 7.42 1fjnA17 TRP 28 HZ2 0.13 -0.00 -0.03 -0.04 7.44 7.50 1fjnA17 TRP 28 HZ3 0.07 0.07 -0.04 -0.04 7.13 7.18 1fjnA17 TRP 28 HH2 0.11 0.01 -0.03 -0.04 7.19 7.23 1fjnA17 HIS 29 H -0.31 0.37 0.21 -0.55 8.41 8.13 1fjnA17 HIS 29 HA -0.23 0.05 0.29 -0.75 4.63 3.99 1fjnA17 HIS 29 HB2 -0.67 0.20 -0.04 -0.04 3.26 2.71 1fjnA17 HIS 29 HB3 -0.39 0.03 0.13 -0.04 3.20 2.92 1fjnA17 HIS 29 HD2 -0.39 0.02 0.08 -0.04 6.97 6.63 1fjnA17 HIS 29 HE1 -0.52 0.01 -0.04 -0.04 7.75 7.17 1fjnA17 ARG 30 H 0.05 -0.01 -0.71 -0.55 8.46 7.23 1fjnA17 ARG 30 HA 0.10 -0.14 0.01 -0.75 4.34 3.56 1fjnA17 ARG 30 HB2 0.06 -0.09 -0.17 -0.04 1.90 1.66 1fjnA17 ARG 30 HB3 0.06 0.23 -0.01 -0.04 1.80 2.04 1fjnA17 ARG 30 HG2 0.08 -0.03 0.11 -0.04 1.67 1.80 1fjnA17 ARG 30 HG3 0.11 0.17 -0.17 -0.04 1.67 1.74 1fjnA17 ARG 30 HD2 0.07 -0.08 0.02 -0.04 3.22 3.19 1fjnA17 ARG 30 HD3 0.06 -0.03 0.04 -0.04 3.22 3.25 1fjnA17 LEU 31 H 0.20 0.28 -0.58 -0.55 8.37 7.73 1fjnA17 LEU 31 HA 0.16 0.14 0.69 -0.75 4.35 4.59 1fjnA17 LEU 31 HB2 0.65 0.06 -0.01 -0.04 1.64 2.29 1fjnA17 LEU 31 HB3 0.31 0.11 0.08 -0.04 1.64 2.10 1fjnA17 LEU 31 HG 0.12 0.20 -0.43 -0.04 1.64 1.50 1fjnA17 LEU 31 HD13 0.13 -0.03 -0.04 -0.04 0.93 0.95 1fjnA17 LEU 31 HD23 0.12 -0.02 -0.09 -0.04 0.89 0.86 1fjnA17 ARG 32 H 0.19 -0.15 -0.20 -0.55 8.46 7.74 1fjnA17 ARG 32 HA 0.36 0.25 0.74 -0.75 4.34 4.93 1fjnA17 ARG 32 HB2 0.23 -0.06 -0.00 -0.04 1.90 2.02 1fjnA17 ARG 32 HB3 0.09 -0.00 -0.05 -0.04 1.80 1.80 1fjnA17 ARG 32 HG2 -0.05 0.02 -0.04 -0.04 1.67 1.57 1fjnA17 ARG 32 HG3 0.20 0.02 -0.01 -0.04 1.67 1.84 1fjnA17 ARG 32 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 1fjnA17 ARG 32 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.09 1fjnA17 CYS 33 H -0.06 0.15 0.00 -0.55 8.50 8.03 1fjnA17 CYS 33 HA -0.09 0.16 0.56 -0.75 4.58 4.45 1fjnA17 CYS 33 HB2 -0.32 -0.05 0.09 -0.04 2.97 2.64 1fjnA17 CYS 33 HB3 -0.03 0.01 -0.12 -0.04 2.97 2.80 1fjnA17 THR 34 H -0.43 0.66 0.32 -0.55 8.28 8.28 1fjnA17 THR 34 HA -0.19 0.08 0.72 -0.75 4.39 4.24 1fjnA17 THR 34 HB -1.29 -0.01 0.21 -0.04 4.32 3.18 1fjnA17 THR 34 HG23 0.06 -0.01 -0.11 -0.04 1.22 1.12 1fjnA17 CYS 35 H -0.15 0.20 0.19 -0.55 8.50 8.20 1fjnA17 CYS 35 HA -0.31 0.16 1.02 -0.75 4.58 4.70 1fjnA17 CYS 35 HB2 -0.18 -0.03 -0.04 -0.04 2.97 2.68 1fjnA17 CYS 35 HB3 -0.27 0.12 -0.03 -0.04 2.97 2.75 1fjnA17 TYR 36 H -0.96 0.48 0.32 -0.55 8.29 7.58 1fjnA17 TYR 36 HA 0.02 0.16 0.92 -0.75 4.56 4.90 1fjnA17 TYR 36 HB2 0.03 0.06 0.06 -0.04 3.06 3.18 1fjnA17 TYR 36 HB3 0.06 -0.00 -0.02 -0.04 2.98 2.98 1fjnA17 TYR 36 HD2 0.10 0.11 -0.14 -0.04 7.15 7.18 1fjnA17 TYR 36 HE2 0.11 -0.02 -0.10 -0.04 6.85 6.80 1fjnA17 ARG 37 H 0.14 0.07 0.13 -0.55 8.46 8.25 1fjnA17 ARG 37 HA 0.03 0.27 0.42 -0.75 4.34 4.31 1fjnA17 ARG 37 HB2 0.06 -0.07 0.08 -0.04 1.90 1.93 1fjnA17 ARG 37 HB3 0.04 0.09 0.02 -0.04 1.80 1.90 1fjnA17 ARG 37 HG2 0.01 0.07 -0.00 -0.04 1.67 1.71 1fjnA17 ARG 37 HG3 0.03 -0.05 0.00 -0.04 1.67 1.61 1fjnA17 ARG 37 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 1fjnA17 ARG 37 HD3 0.01 0.00 0.00 -0.04 3.22 3.20 1fjnA17 CYS 38 H 0.04 0.46 0.30 -0.55 8.50 8.75 1fjnA17 CYS 38 HA 0.11 0.05 0.73 -0.75 4.58 4.72 1fjnA17 CYS 38 HB2 0.03 0.11 -0.02 -0.04 2.97 3.05 1fjnA17 CYS 38 HB3 0.03 -0.03 0.06 -0.04 2.97 2.99 1fjnA17 GLY 39 H 0.06 0.17 0.07 -0.55 8.43 8.18 1fjnA17 GLY 39 HA2 0.02 0.19 0.47 -0.51 4.01 4.18 1fjnA17 GLY 39 HA3 0.02 0.03 0.17 -0.51 4.01 3.72