============================================================================= 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 -2.382 4.502 4.056 -99.200 -91.000 TYR 8 0.840 0.464 6.546 -9.812 -99.200 -91.000 HIS 11 0.900 4.698 0.317 -5.965 -99.200 -91.000 HIS 13 0.900 1.271 4.363 3.051 -99.200 -91.000 TYR 24 0.840 -2.326 -6.935 -0.897 -99.200 -91.000 TRP 28 1.040 -11.296 -0.485 7.784 -99.200 -91.000 TRP6 28 1.020 -12.077 1.485 6.662 -99.200 -91.000 HIS 29 0.900 -14.592 -1.437 5.710 -99.200 -91.000 TYR 36 0.840 4.355 -6.811 -2.280 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fjnA14 GLY 1 HA2 -0.22 -0.09 0.20 -0.51 4.01 3.38 1fjnA14 GLY 1 HA3 -0.55 -0.02 0.15 -0.51 4.01 3.08 1fjnA14 PHE 2 H -0.60 0.10 0.08 -0.55 8.34 7.37 1fjnA14 PHE 2 HA -0.13 0.00 0.26 -0.75 4.62 4.00 1fjnA14 PHE 2 HB2 -0.09 0.22 -0.01 -0.04 3.15 3.23 1fjnA14 PHE 2 HB3 -0.15 -0.00 0.11 -0.04 3.06 2.98 1fjnA14 PHE 2 HD2 -0.40 0.06 -0.08 -0.04 7.28 6.82 1fjnA14 PHE 2 HE2 -0.28 -0.01 -0.01 -0.04 7.38 7.04 1fjnA14 PHE 2 HZ -0.18 0.00 -0.02 -0.04 7.32 7.09 1fjnA14 GLY 3 H -0.01 0.00 -0.36 -0.55 8.43 7.52 1fjnA14 GLY 3 HA2 0.05 0.01 0.24 -0.51 4.01 3.81 1fjnA14 GLY 3 HA3 0.09 -0.03 0.40 -0.51 4.01 3.95 1fjnA14 CYS 4 H 0.07 0.13 -0.14 -0.55 8.50 8.01 1fjnA14 CYS 4 HA 0.11 0.07 0.70 -0.75 4.58 4.70 1fjnA14 CYS 4 HB2 0.12 0.27 0.13 -0.04 2.97 3.45 1fjnA14 CYS 4 HB3 0.12 0.12 0.11 -0.04 2.97 3.28 1fjnA14 PRO 5 HA 0.11 0.15 0.33 -0.51 4.44 4.52 1fjnA14 PRO 5 HB2 0.08 -0.07 0.18 -0.04 2.28 2.43 1fjnA14 PRO 5 HB3 0.09 0.28 0.21 -0.04 2.02 2.55 1fjnA14 PRO 5 HG2 0.06 -0.05 0.04 -0.04 2.03 2.03 1fjnA14 PRO 5 HG3 0.05 0.05 0.09 -0.04 2.03 2.19 1fjnA14 PRO 5 HD2 0.06 0.01 0.19 -0.04 3.68 3.89 1fjnA14 PRO 5 HD3 0.06 0.15 0.28 -0.04 3.65 4.10 1fjnA14 ASN 6 H 0.09 0.14 -0.19 -0.55 8.53 8.02 1fjnA14 ASN 6 HA 0.10 -0.01 0.49 -0.75 4.76 4.59 1fjnA14 ASN 6 HB2 0.09 0.06 0.07 -0.04 2.88 3.05 1fjnA14 ASN 6 HB3 0.13 0.07 0.21 -0.04 2.79 3.16 1fjnA14 ASN 6 HD21 0.21 -0.02 0.05 -0.04 7.03 7.24 1fjnA14 ASN 6 HD22 0.12 0.06 0.05 -0.04 7.74 7.93 1fjnA14 ASN 7 H 0.12 0.17 0.30 -0.55 8.53 8.56 1fjnA14 ASN 7 HA 0.13 0.12 0.49 -0.75 4.76 4.74 1fjnA14 ASN 7 HB2 0.10 -0.03 0.22 -0.04 2.88 3.13 1fjnA14 ASN 7 HB3 0.10 0.03 0.07 -0.04 2.79 2.95 1fjnA14 ASN 7 HD21 0.15 0.14 0.23 -0.04 7.03 7.50 1fjnA14 ASN 7 HD22 0.22 -0.07 0.19 -0.04 7.74 8.04 1fjnA14 TYR 8 H 0.22 0.05 -0.13 -0.55 8.29 7.88 1fjnA14 TYR 8 HA 0.10 0.11 0.45 -0.75 4.56 4.47 1fjnA14 TYR 8 HB2 0.05 0.01 0.11 -0.04 3.06 3.19 1fjnA14 TYR 8 HB3 0.06 -0.05 0.11 -0.04 2.98 3.06 1fjnA14 TYR 8 HD2 0.05 -0.01 -0.07 -0.04 7.15 7.08 1fjnA14 TYR 8 HE2 0.04 0.01 -0.03 -0.04 6.85 6.83 1fjnA14 GLN 9 H 0.22 0.09 -0.13 -0.55 8.47 8.11 1fjnA14 GLN 9 HA -0.03 0.04 0.49 -0.75 4.36 4.10 1fjnA14 GLN 9 HB2 0.13 0.35 0.29 -0.04 2.15 2.88 1fjnA14 GLN 9 HB3 0.10 0.00 -0.03 -0.04 2.02 2.04 1fjnA14 GLN 9 HG2 0.27 -0.02 -0.02 -0.04 2.40 2.58 1fjnA14 GLN 9 HG3 0.22 -0.05 0.06 -0.04 2.39 2.59 1fjnA14 GLN 9 HE21 0.10 0.02 0.02 -0.04 6.97 7.06 1fjnA14 GLN 9 HE22 0.07 -0.01 -0.00 -0.04 7.69 7.71 1fjnA14 CYS 10 H 0.11 0.37 -0.18 -0.55 8.50 8.26 1fjnA14 CYS 10 HA 0.12 0.13 0.34 -0.75 4.58 4.41 1fjnA14 CYS 10 HB2 0.12 0.23 -0.11 -0.04 2.97 3.16 1fjnA14 CYS 10 HB3 0.11 -0.05 -0.03 -0.04 2.97 2.96 1fjnA14 HIS 11 H 0.12 0.65 -0.24 -0.55 8.41 8.39 1fjnA14 HIS 11 HA -0.06 -0.05 0.37 -0.75 4.63 4.14 1fjnA14 HIS 11 HB2 0.00 0.03 0.19 -0.04 3.26 3.45 1fjnA14 HIS 11 HB3 -0.09 0.07 0.16 -0.04 3.20 3.29 1fjnA14 HIS 11 HD2 -0.06 -0.02 -0.04 -0.04 6.97 6.80 1fjnA14 HIS 11 HE1 -0.03 0.16 0.08 -0.04 7.75 7.92 1fjnA14 ARG 12 H -0.10 0.34 -0.39 -0.55 8.46 7.75 1fjnA14 ARG 12 HA -0.25 0.01 0.39 -0.75 4.34 3.73 1fjnA14 ARG 12 HB2 -0.21 0.13 0.23 -0.04 1.90 2.00 1fjnA14 ARG 12 HB3 -0.06 0.01 0.00 -0.04 1.80 1.71 1fjnA14 ARG 12 HG2 -0.09 -0.04 0.00 -0.04 1.67 1.51 1fjnA14 ARG 12 HG3 -0.17 -0.01 0.07 -0.04 1.67 1.52 1fjnA14 ARG 12 HD2 -0.58 0.11 0.02 -0.04 3.22 2.72 1fjnA14 ARG 12 HD3 -0.13 -0.05 -0.01 -0.04 3.22 2.99 1fjnA14 HIS 13 H 0.02 0.50 -0.24 -0.55 8.41 8.14 1fjnA14 HIS 13 HA -0.10 -0.02 0.40 -0.75 4.63 4.15 1fjnA14 HIS 13 HB2 0.02 -0.03 0.12 -0.04 3.26 3.32 1fjnA14 HIS 13 HB3 -0.17 0.16 0.14 -0.04 3.20 3.30 1fjnA14 HIS 13 HD2 -0.81 0.03 -0.09 -0.04 6.97 6.06 1fjnA14 HIS 13 HE1 -0.17 -0.02 -0.02 -0.04 7.75 7.49 1fjnA14 CYS 14 H -0.17 0.49 -0.20 -0.55 8.50 8.08 1fjnA14 CYS 14 HA -0.42 -0.02 0.29 -0.75 4.58 3.68 1fjnA14 CYS 14 HB2 -0.20 0.04 -0.13 -0.04 2.97 2.64 1fjnA14 CYS 14 HB3 -0.26 0.02 -0.42 -0.04 2.97 2.27 1fjnA14 LYS 15 H -0.36 0.47 -0.37 -0.55 8.42 7.62 1fjnA14 LYS 15 HA -0.26 0.11 0.40 -0.75 4.32 3.82 1fjnA14 LYS 15 HB2 -0.32 0.09 0.22 -0.04 1.87 1.81 1fjnA14 LYS 15 HB3 -0.21 -0.10 -0.01 -0.04 1.79 1.43 1fjnA14 LYS 15 HG2 -0.43 0.11 0.09 -0.04 1.46 1.19 1fjnA14 LYS 15 HG3 -1.15 0.04 -0.03 -0.04 1.46 0.27 1fjnA14 LYS 15 HD2 -0.18 -0.08 -0.03 -0.04 1.69 1.36 1fjnA14 LYS 15 HD3 -0.15 -0.02 0.00 -0.04 1.68 1.47 1fjnA14 LYS 15 HE2 0.09 0.05 0.03 -0.04 2.99 3.11 1fjnA14 LYS 15 HE3 0.07 -0.09 0.00 -0.04 2.99 2.93 1fjnA14 SER 16 H -0.21 0.40 -0.19 -0.55 8.46 7.92 1fjnA14 SER 16 HA -0.11 -0.03 0.42 -0.75 4.49 4.02 1fjnA14 SER 16 HB2 -0.08 -0.10 0.05 -0.04 3.95 3.78 1fjnA14 SER 16 HB3 -0.08 -0.06 0.10 -0.04 3.93 3.84 1fjnA14 ILE 17 H -0.30 0.26 -0.45 -0.55 8.25 7.21 1fjnA14 ILE 17 HA -0.17 -0.02 0.51 -0.75 4.18 3.75 1fjnA14 ILE 17 HB -0.31 0.12 0.12 -0.04 1.89 1.78 1fjnA14 ILE 17 HG12 -0.33 -0.08 -0.00 -0.04 1.49 1.03 1fjnA14 ILE 17 HG13 -0.63 0.16 0.02 -0.04 1.21 0.73 1fjnA14 ILE 17 HG23 -0.17 -0.03 -0.15 -0.04 0.93 0.54 1fjnA14 ILE 17 HD13 -0.69 -0.05 -0.14 -0.04 0.88 -0.04 1fjnA14 PRO 18 HA -0.07 0.13 0.52 -0.51 4.44 4.51 1fjnA14 PRO 18 HB2 -0.05 -0.03 0.01 -0.04 2.28 2.17 1fjnA14 PRO 18 HB3 -0.05 0.04 0.12 -0.04 2.02 2.08 1fjnA14 PRO 18 HG2 -0.06 -0.03 0.13 -0.04 2.03 2.03 1fjnA14 PRO 18 HG3 -0.05 0.02 0.12 -0.04 2.03 2.08 1fjnA14 PRO 18 HD2 -0.10 0.02 0.24 -0.04 3.68 3.80 1fjnA14 PRO 18 HD3 -0.09 0.29 0.34 -0.04 3.65 4.15 1fjnA14 GLY 19 H -0.05 0.20 0.14 -0.55 8.43 8.17 1fjnA14 GLY 19 HA2 -0.03 -0.05 0.36 -0.51 4.01 3.78 1fjnA14 GLY 19 HA3 -0.04 0.16 0.72 -0.51 4.01 4.33 1fjnA14 ARG 20 H -0.10 0.31 -0.50 -0.55 8.46 7.62 1fjnA14 ARG 20 HA -0.07 0.15 0.76 -0.75 4.34 4.43 1fjnA14 ARG 20 HB2 -0.20 0.18 -0.17 -0.04 1.90 1.66 1fjnA14 ARG 20 HB3 -0.20 -0.08 -0.20 -0.04 1.80 1.28 1fjnA14 ARG 20 HG2 -0.12 0.05 -0.38 -0.04 1.67 1.17 1fjnA14 ARG 20 HG3 -0.17 -0.04 -0.17 -0.04 1.67 1.25 1fjnA14 ARG 20 HD2 -0.06 0.03 -0.60 -0.04 3.22 2.56 1fjnA14 ARG 20 HD3 -0.07 -0.01 -0.32 -0.04 3.22 2.79 1fjnA14 CYS 21 H -0.09 0.46 0.15 -0.55 8.50 8.47 1fjnA14 CYS 21 HA -0.03 0.20 0.78 -0.75 4.58 4.78 1fjnA14 CYS 21 HB2 0.09 -0.00 0.02 -0.04 2.97 3.04 1fjnA14 CYS 21 HB3 0.14 -0.04 0.00 -0.04 2.97 3.03 1fjnA14 GLY 22 H -0.38 0.08 0.16 -0.55 8.43 7.74 1fjnA14 GLY 22 HA2 0.21 0.27 0.83 -0.51 4.01 4.81 1fjnA14 GLY 22 HA3 0.09 -0.03 0.31 -0.51 4.01 3.86 1fjnA14 GLY 23 H 0.14 0.23 0.18 -0.55 8.43 8.43 1fjnA14 GLY 23 HA2 -0.15 0.17 0.64 -0.51 4.01 4.16 1fjnA14 GLY 23 HA3 -0.13 0.04 0.08 -0.51 4.01 3.48 1fjnA14 TYR 24 H -0.22 0.60 0.22 -0.55 8.29 8.34 1fjnA14 TYR 24 HA 0.10 0.12 0.74 -0.75 4.56 4.76 1fjnA14 TYR 24 HB2 0.09 0.01 0.03 -0.04 3.06 3.15 1fjnA14 TYR 24 HB3 0.14 0.01 -0.15 -0.04 2.98 2.93 1fjnA14 TYR 24 HD2 0.18 0.03 -0.30 -0.04 7.15 7.03 1fjnA14 TYR 24 HE2 0.13 -0.04 -0.12 -0.04 6.85 6.79 1fjnA14 CYS 25 H 0.20 0.15 0.06 -0.55 8.50 8.37 1fjnA14 CYS 25 HA 0.04 0.33 0.49 -0.75 4.58 4.68 1fjnA14 CYS 25 HB2 0.13 -0.01 0.20 -0.04 2.97 3.24 1fjnA14 CYS 25 HB3 0.12 0.24 -0.21 -0.04 2.97 3.07 1fjnA14 GLY 26 H -0.02 0.71 0.25 -0.55 8.43 8.82 1fjnA14 GLY 26 HA2 0.14 -0.06 0.47 -0.51 4.01 4.05 1fjnA14 GLY 26 HA3 0.28 0.08 0.25 -0.51 4.01 4.11 1fjnA14 GLY 27 H 0.10 0.12 0.01 -0.55 8.43 8.10 1fjnA14 GLY 27 HA2 0.08 0.08 0.36 -0.51 4.01 4.02 1fjnA14 GLY 27 HA3 0.09 0.25 0.87 -0.51 4.01 4.71 1fjnA14 TRP 28 H 0.22 0.20 -0.08 -0.55 7.97 7.75 1fjnA14 TRP 28 HA -0.25 0.21 0.76 -0.75 4.62 4.58 1fjnA14 TRP 28 HB2 -0.10 0.05 0.05 -0.04 3.23 3.19 1fjnA14 TRP 28 HB3 -0.08 -0.02 0.14 -0.04 3.23 3.23 1fjnA14 TRP 28 HD1 -0.20 0.01 -0.00 -0.04 7.22 6.98 1fjnA14 TRP 28 HE1 -0.10 0.01 -0.03 -0.04 10.20 10.04 1fjnA14 TRP 28 HE3 -0.01 -0.07 -0.05 -0.04 7.59 7.42 1fjnA14 TRP 28 HZ2 0.13 -0.00 -0.03 -0.04 7.44 7.49 1fjnA14 TRP 28 HZ3 0.06 0.07 -0.05 -0.04 7.13 7.17 1fjnA14 TRP 28 HH2 0.10 0.01 -0.03 -0.04 7.19 7.22 1fjnA14 HIS 29 H -0.33 0.34 0.08 -0.55 8.41 7.95 1fjnA14 HIS 29 HA -0.23 0.06 0.28 -0.75 4.63 3.98 1fjnA14 HIS 29 HB2 -0.66 0.20 -0.04 -0.04 3.26 2.72 1fjnA14 HIS 29 HB3 -0.39 0.03 0.13 -0.04 3.20 2.93 1fjnA14 HIS 29 HD2 -0.38 0.01 0.07 -0.04 6.97 6.62 1fjnA14 HIS 29 HE1 -0.55 0.02 -0.04 -0.04 7.75 7.14 1fjnA14 ARG 30 H 0.05 -0.06 -0.58 -0.55 8.46 7.31 1fjnA14 ARG 30 HA 0.11 -0.09 -0.02 -0.75 4.34 3.58 1fjnA14 ARG 30 HB2 0.06 -0.10 -0.20 -0.04 1.90 1.62 1fjnA14 ARG 30 HB3 0.06 0.21 0.03 -0.04 1.80 2.07 1fjnA14 ARG 30 HG2 0.09 -0.04 0.15 -0.04 1.67 1.83 1fjnA14 ARG 30 HG3 0.12 0.31 0.04 -0.04 1.67 2.10 1fjnA14 ARG 30 HD2 0.08 0.03 0.08 -0.04 3.22 3.37 1fjnA14 ARG 30 HD3 0.06 -0.07 0.02 -0.04 3.22 3.18 1fjnA14 LEU 31 H 0.20 0.18 -0.55 -0.55 8.37 7.65 1fjnA14 LEU 31 HA 0.16 0.13 0.74 -0.75 4.35 4.63 1fjnA14 LEU 31 HB2 0.61 0.11 0.01 -0.04 1.64 2.32 1fjnA14 LEU 31 HB3 0.32 0.17 0.04 -0.04 1.64 2.13 1fjnA14 LEU 31 HG 0.13 0.21 -0.32 -0.04 1.64 1.62 1fjnA14 LEU 31 HD13 0.25 -0.04 -0.04 -0.04 0.93 1.06 1fjnA14 LEU 31 HD23 0.12 0.00 -0.14 -0.04 0.89 0.82 1fjnA14 ARG 32 H 0.22 -0.22 -0.10 -0.55 8.46 7.80 1fjnA14 ARG 32 HA 0.25 0.19 0.59 -0.75 4.34 4.62 1fjnA14 ARG 32 HB2 0.21 -0.06 0.06 -0.04 1.90 2.08 1fjnA14 ARG 32 HB3 0.11 0.00 -0.02 -0.04 1.80 1.85 1fjnA14 ARG 32 HG2 0.04 0.06 -0.17 -0.04 1.67 1.56 1fjnA14 ARG 32 HG3 0.15 0.00 0.01 -0.04 1.67 1.80 1fjnA14 ARG 32 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 1fjnA14 ARG 32 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.18 1fjnA14 CYS 33 H 0.21 0.15 0.03 -0.55 8.50 8.34 1fjnA14 CYS 33 HA -0.04 0.15 0.47 -0.75 4.58 4.41 1fjnA14 CYS 33 HB2 -0.27 -0.04 0.08 -0.04 2.97 2.70 1fjnA14 CYS 33 HB3 -0.07 0.01 -0.12 -0.04 2.97 2.75 1fjnA14 THR 34 H -0.38 0.73 0.31 -0.55 8.28 8.39 1fjnA14 THR 34 HA -0.17 0.09 0.74 -0.75 4.39 4.29 1fjnA14 THR 34 HB -1.18 -0.02 0.21 -0.04 4.32 3.29 1fjnA14 THR 34 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 1fjnA14 CYS 35 H -0.15 0.19 0.16 -0.55 8.50 8.15 1fjnA14 CYS 35 HA -0.33 0.16 0.98 -0.75 4.58 4.64 1fjnA14 CYS 35 HB2 -0.19 -0.03 -0.05 -0.04 2.97 2.65 1fjnA14 CYS 35 HB3 -0.30 0.14 -0.04 -0.04 2.97 2.73 1fjnA14 TYR 36 H -0.98 0.46 0.28 -0.55 8.29 7.50 1fjnA14 TYR 36 HA 0.03 0.16 0.90 -0.75 4.56 4.90 1fjnA14 TYR 36 HB2 0.04 0.06 0.06 -0.04 3.06 3.18 1fjnA14 TYR 36 HB3 0.09 -0.00 -0.01 -0.04 2.98 3.02 1fjnA14 TYR 36 HD2 0.14 0.13 -0.12 -0.04 7.15 7.26 1fjnA14 TYR 36 HE2 0.14 -0.01 -0.11 -0.04 6.85 6.83 1fjnA14 ARG 37 H 0.14 0.06 0.15 -0.55 8.46 8.26 1fjnA14 ARG 37 HA 0.03 0.40 0.58 -0.75 4.34 4.59 1fjnA14 ARG 37 HB2 0.07 -0.09 0.09 -0.04 1.90 1.93 1fjnA14 ARG 37 HB3 0.04 0.07 0.03 -0.04 1.80 1.90 1fjnA14 ARG 37 HG2 0.01 0.17 0.09 -0.04 1.67 1.91 1fjnA14 ARG 37 HG3 0.04 -0.06 0.07 -0.04 1.67 1.68 1fjnA14 ARG 37 HD2 0.02 0.03 0.03 -0.04 3.22 3.25 1fjnA14 ARG 37 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1fjnA14 CYS 38 H 0.04 0.29 0.18 -0.55 8.50 8.45 1fjnA14 CYS 38 HA 0.11 0.03 0.74 -0.75 4.58 4.71 1fjnA14 CYS 38 HB2 0.03 0.04 -0.05 -0.04 2.97 2.95 1fjnA14 CYS 38 HB3 0.03 0.04 0.05 -0.04 2.97 3.05 1fjnA14 GLY 39 H 0.06 0.11 0.06 -0.55 8.43 8.11 1fjnA14 GLY 39 HA2 0.02 0.19 0.47 -0.51 4.01 4.19 1fjnA14 GLY 39 HA3 0.02 0.03 0.16 -0.51 4.01 3.72