============================================================================= 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 -2.561 4.568 4.094 -99.200 -91.000 TYR 8 0.840 0.822 5.854 -10.358 -99.200 -91.000 HIS 11 0.900 4.309 0.089 -6.872 -99.200 -91.000 HIS 13 0.900 1.442 4.788 2.341 -99.200 -91.000 TYR 24 0.840 -2.439 -6.603 -1.473 -99.200 -91.000 TRP 28 1.040 -11.716 -0.786 7.822 -99.200 -91.000 TRP6 28 1.020 -12.569 1.199 6.784 -99.200 -91.000 HIS 29 0.900 -14.878 -1.737 5.569 -99.200 -91.000 TYR 36 0.840 4.381 -6.709 -2.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fjnA20 GLY 1 HA2 -0.17 -0.09 0.19 -0.51 4.01 3.43 1fjnA20 GLY 1 HA3 -0.41 -0.03 0.15 -0.51 4.01 3.21 1fjnA20 PHE 2 H -0.62 0.10 0.08 -0.55 8.34 7.35 1fjnA20 PHE 2 HA -0.17 0.01 0.26 -0.75 4.62 3.96 1fjnA20 PHE 2 HB2 -0.09 0.22 -0.07 -0.04 3.15 3.17 1fjnA20 PHE 2 HB3 -0.26 0.00 0.05 -0.04 3.06 2.81 1fjnA20 PHE 2 HD2 -0.49 0.10 -0.12 -0.04 7.28 6.73 1fjnA20 PHE 2 HE2 -0.17 -0.01 -0.01 -0.04 7.38 7.16 1fjnA20 PHE 2 HZ -0.07 0.01 -0.01 -0.04 7.32 7.20 1fjnA20 GLY 3 H -0.02 0.01 -0.34 -0.55 8.43 7.54 1fjnA20 GLY 3 HA2 0.04 0.01 0.25 -0.51 4.01 3.81 1fjnA20 GLY 3 HA3 0.08 -0.03 0.39 -0.51 4.01 3.94 1fjnA20 CYS 4 H 0.08 0.15 -0.16 -0.55 8.50 8.02 1fjnA20 CYS 4 HA 0.11 0.03 0.71 -0.75 4.58 4.67 1fjnA20 CYS 4 HB2 0.14 0.27 0.15 -0.04 2.97 3.49 1fjnA20 CYS 4 HB3 0.13 0.11 0.11 -0.04 2.97 3.28 1fjnA20 PRO 5 HA 0.11 0.16 0.33 -0.51 4.44 4.53 1fjnA20 PRO 5 HB2 0.09 -0.07 0.18 -0.04 2.28 2.44 1fjnA20 PRO 5 HB3 0.09 0.24 0.19 -0.04 2.02 2.50 1fjnA20 PRO 5 HG2 0.06 -0.05 0.03 -0.04 2.03 2.03 1fjnA20 PRO 5 HG3 0.06 0.05 0.08 -0.04 2.03 2.18 1fjnA20 PRO 5 HD2 0.06 0.01 0.18 -0.04 3.68 3.89 1fjnA20 PRO 5 HD3 0.06 0.16 0.27 -0.04 3.65 4.10 1fjnA20 ASN 6 H 0.09 0.14 -0.16 -0.55 8.53 8.05 1fjnA20 ASN 6 HA 0.09 -0.03 0.46 -0.75 4.76 4.53 1fjnA20 ASN 6 HB2 0.08 0.04 0.08 -0.04 2.88 3.04 1fjnA20 ASN 6 HB3 0.12 0.15 0.30 -0.04 2.79 3.31 1fjnA20 ASN 6 HD21 0.16 0.00 0.06 -0.04 7.03 7.20 1fjnA20 ASN 6 HD22 0.11 0.05 0.04 -0.04 7.74 7.90 1fjnA20 ASN 7 H 0.11 0.17 0.33 -0.55 8.53 8.60 1fjnA20 ASN 7 HA 0.13 0.07 0.47 -0.75 4.76 4.68 1fjnA20 ASN 7 HB2 0.10 -0.03 0.22 -0.04 2.88 3.12 1fjnA20 ASN 7 HB3 0.08 0.03 0.09 -0.04 2.79 2.95 1fjnA20 ASN 7 HD21 0.09 -0.01 0.21 -0.04 7.03 7.28 1fjnA20 ASN 7 HD22 0.10 0.02 0.13 -0.04 7.74 7.95 1fjnA20 TYR 8 H 0.23 0.06 -0.16 -0.55 8.29 7.87 1fjnA20 TYR 8 HA 0.12 0.10 0.45 -0.75 4.56 4.47 1fjnA20 TYR 8 HB2 0.06 -0.01 0.12 -0.04 3.06 3.18 1fjnA20 TYR 8 HB3 0.06 0.02 0.04 -0.04 2.98 3.06 1fjnA20 TYR 8 HD2 0.06 0.00 -0.10 -0.04 7.15 7.07 1fjnA20 TYR 8 HE2 0.05 0.02 -0.01 -0.04 6.85 6.86 1fjnA20 GLN 9 H 0.21 0.13 -0.19 -0.55 8.47 8.08 1fjnA20 GLN 9 HA 0.16 0.02 0.45 -0.75 4.36 4.23 1fjnA20 GLN 9 HB2 0.13 0.42 0.30 -0.04 2.15 2.96 1fjnA20 GLN 9 HB3 0.12 0.04 -0.05 -0.04 2.02 2.09 1fjnA20 GLN 9 HG2 0.19 -0.15 0.01 -0.04 2.40 2.41 1fjnA20 GLN 9 HG3 0.11 0.02 0.11 -0.04 2.39 2.59 1fjnA20 GLN 9 HE21 0.06 -0.01 0.00 -0.04 6.97 6.99 1fjnA20 GLN 9 HE22 0.05 -0.01 -0.03 -0.04 7.69 7.67 1fjnA20 CYS 10 H 0.13 0.43 -0.17 -0.55 8.50 8.34 1fjnA20 CYS 10 HA 0.11 0.08 0.34 -0.75 4.58 4.35 1fjnA20 CYS 10 HB2 0.11 0.18 -0.09 -0.04 2.97 3.12 1fjnA20 CYS 10 HB3 0.11 0.02 -0.14 -0.04 2.97 2.91 1fjnA20 HIS 11 H 0.13 0.61 -0.23 -0.55 8.41 8.37 1fjnA20 HIS 11 HA -0.06 -0.05 0.42 -0.75 4.63 4.17 1fjnA20 HIS 11 HB2 -0.03 0.07 0.17 -0.04 3.26 3.44 1fjnA20 HIS 11 HB3 -0.18 0.02 0.19 -0.04 3.20 3.18 1fjnA20 HIS 11 HD2 -0.20 -0.02 -0.04 -0.04 6.97 6.67 1fjnA20 HIS 11 HE1 -0.01 0.06 0.06 -0.04 7.75 7.81 1fjnA20 ARG 12 H -0.06 0.55 -0.14 -0.55 8.46 8.26 1fjnA20 ARG 12 HA -0.24 0.03 0.40 -0.75 4.34 3.77 1fjnA20 ARG 12 HB2 -0.14 0.06 0.15 -0.04 1.90 1.93 1fjnA20 ARG 12 HB3 0.02 0.05 0.09 -0.04 1.80 1.92 1fjnA20 ARG 12 HG2 -0.08 -0.01 0.08 -0.04 1.67 1.62 1fjnA20 ARG 12 HG3 0.01 -0.04 0.01 -0.04 1.67 1.61 1fjnA20 ARG 12 HD2 0.05 -0.04 -0.06 -0.04 3.22 3.13 1fjnA20 ARG 12 HD3 0.04 0.07 -0.34 -0.04 3.22 2.95 1fjnA20 HIS 13 H 0.07 0.48 -0.38 -0.55 8.41 8.04 1fjnA20 HIS 13 HA -0.05 -0.01 0.40 -0.75 4.63 4.22 1fjnA20 HIS 13 HB2 0.04 0.03 0.10 -0.04 3.26 3.39 1fjnA20 HIS 13 HB3 -0.09 0.07 0.13 -0.04 3.20 3.27 1fjnA20 HIS 13 HD2 -0.60 -0.00 -0.13 -0.04 6.97 6.19 1fjnA20 HIS 13 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.68 1fjnA20 CYS 14 H -0.11 0.62 -0.18 -0.55 8.50 8.28 1fjnA20 CYS 14 HA -0.36 -0.01 0.28 -0.75 4.58 3.73 1fjnA20 CYS 14 HB2 -0.18 0.05 -0.07 -0.04 2.97 2.73 1fjnA20 CYS 14 HB3 -0.26 -0.01 -0.39 -0.04 2.97 2.27 1fjnA20 LYS 15 H -0.28 0.43 -0.41 -0.55 8.42 7.61 1fjnA20 LYS 15 HA -0.21 0.12 0.36 -0.75 4.32 3.83 1fjnA20 LYS 15 HB2 -0.27 0.06 0.18 -0.04 1.87 1.80 1fjnA20 LYS 15 HB3 -0.19 -0.10 -0.01 -0.04 1.79 1.45 1fjnA20 LYS 15 HG2 -0.56 0.07 0.07 -0.04 1.46 1.00 1fjnA20 LYS 15 HG3 -0.79 -0.12 -0.06 -0.04 1.46 0.45 1fjnA20 LYS 15 HD2 -0.18 -0.10 0.01 -0.04 1.69 1.38 1fjnA20 LYS 15 HD3 -0.16 0.04 0.08 -0.04 1.68 1.59 1fjnA20 LYS 15 HE2 -0.14 0.18 0.09 -0.04 2.99 3.09 1fjnA20 LYS 15 HE3 0.01 -0.11 0.01 -0.04 2.99 2.86 1fjnA20 SER 16 H -0.18 0.39 -0.26 -0.55 8.46 7.86 1fjnA20 SER 16 HA -0.09 -0.02 0.42 -0.75 4.49 4.04 1fjnA20 SER 16 HB2 -0.06 -0.11 0.07 -0.04 3.95 3.81 1fjnA20 SER 16 HB3 -0.06 -0.05 0.10 -0.04 3.93 3.88 1fjnA20 ILE 17 H -0.25 0.25 -0.54 -0.55 8.25 7.17 1fjnA20 ILE 17 HA -0.14 0.01 0.60 -0.75 4.18 3.89 1fjnA20 ILE 17 HB -0.26 0.09 0.10 -0.04 1.89 1.78 1fjnA20 ILE 17 HG12 -0.29 -0.08 -0.03 -0.04 1.49 1.05 1fjnA20 ILE 17 HG13 -0.49 0.11 -0.02 -0.04 1.21 0.77 1fjnA20 ILE 17 HG23 -0.15 -0.02 -0.10 -0.04 0.93 0.62 1fjnA20 ILE 17 HD13 -0.76 -0.05 -0.14 -0.04 0.88 -0.11 1fjnA20 PRO 18 HA -0.07 0.12 0.51 -0.51 4.44 4.50 1fjnA20 PRO 18 HB2 -0.04 -0.03 0.01 -0.04 2.28 2.18 1fjnA20 PRO 18 HB3 -0.05 0.04 0.11 -0.04 2.02 2.08 1fjnA20 PRO 18 HG2 -0.05 -0.03 0.11 -0.04 2.03 2.03 1fjnA20 PRO 18 HG3 -0.04 0.02 0.12 -0.04 2.03 2.08 1fjnA20 PRO 18 HD2 -0.09 0.02 0.24 -0.04 3.68 3.82 1fjnA20 PRO 18 HD3 -0.08 0.32 0.35 -0.04 3.65 4.20 1fjnA20 GLY 19 H -0.05 0.18 0.16 -0.55 8.43 8.18 1fjnA20 GLY 19 HA2 -0.03 -0.04 0.37 -0.51 4.01 3.80 1fjnA20 GLY 19 HA3 -0.04 0.16 0.71 -0.51 4.01 4.32 1fjnA20 ARG 20 H -0.08 0.34 -0.36 -0.55 8.46 7.80 1fjnA20 ARG 20 HA -0.05 0.04 0.92 -0.75 4.34 4.49 1fjnA20 ARG 20 HB2 -0.18 0.22 -0.15 -0.04 1.90 1.76 1fjnA20 ARG 20 HB3 -0.20 0.02 -0.18 -0.04 1.80 1.40 1fjnA20 ARG 20 HG2 -0.10 -0.02 -0.51 -0.04 1.67 1.00 1fjnA20 ARG 20 HG3 -0.15 -0.04 -0.21 -0.04 1.67 1.24 1fjnA20 ARG 20 HD2 -0.07 0.01 -0.74 -0.04 3.22 2.38 1fjnA20 ARG 20 HD3 -0.05 0.01 -0.42 -0.04 3.22 2.72 1fjnA20 CYS 21 H -0.06 0.35 0.15 -0.55 8.50 8.39 1fjnA20 CYS 21 HA -0.03 0.19 0.78 -0.75 4.58 4.77 1fjnA20 CYS 21 HB2 0.14 -0.02 0.06 -0.04 2.97 3.11 1fjnA20 CYS 21 HB3 0.18 -0.01 -0.04 -0.04 2.97 3.06 1fjnA20 GLY 22 H -0.46 0.14 0.17 -0.55 8.43 7.74 1fjnA20 GLY 22 HA2 -0.04 0.24 0.68 -0.51 4.01 4.38 1fjnA20 GLY 22 HA3 0.08 -0.02 0.30 -0.51 4.01 3.86 1fjnA20 GLY 23 H 0.09 0.23 0.18 -0.55 8.43 8.38 1fjnA20 GLY 23 HA2 -0.20 0.07 0.67 -0.51 4.01 4.04 1fjnA20 GLY 23 HA3 -0.18 0.04 0.22 -0.51 4.01 3.58 1fjnA20 TYR 24 H -0.27 0.60 0.24 -0.55 8.29 8.30 1fjnA20 TYR 24 HA 0.07 0.05 0.52 -0.75 4.56 4.44 1fjnA20 TYR 24 HB2 0.07 -0.00 0.09 -0.04 3.06 3.18 1fjnA20 TYR 24 HB3 0.11 0.08 -0.17 -0.04 2.98 2.96 1fjnA20 TYR 24 HD2 0.15 0.07 -0.34 -0.04 7.15 6.99 1fjnA20 TYR 24 HE2 0.12 -0.04 -0.13 -0.04 6.85 6.75 1fjnA20 CYS 25 H 0.21 0.14 0.09 -0.55 8.50 8.39 1fjnA20 CYS 25 HA 0.02 0.28 0.56 -0.75 4.58 4.68 1fjnA20 CYS 25 HB2 0.14 -0.03 0.17 -0.04 2.97 3.21 1fjnA20 CYS 25 HB3 0.12 0.25 -0.20 -0.04 2.97 3.10 1fjnA20 GLY 26 H 0.00 0.70 0.18 -0.55 8.43 8.76 1fjnA20 GLY 26 HA2 0.14 -0.09 0.40 -0.51 4.01 3.95 1fjnA20 GLY 26 HA3 0.25 0.10 0.28 -0.51 4.01 4.13 1fjnA20 GLY 27 H 0.09 0.11 -0.00 -0.55 8.43 8.08 1fjnA20 GLY 27 HA2 0.07 0.08 0.35 -0.51 4.01 4.01 1fjnA20 GLY 27 HA3 0.08 0.24 0.84 -0.51 4.01 4.66 1fjnA20 TRP 28 H 0.22 0.20 -0.07 -0.55 7.97 7.77 1fjnA20 TRP 28 HA -0.25 0.21 0.76 -0.75 4.62 4.58 1fjnA20 TRP 28 HB2 -0.09 0.05 0.06 -0.04 3.23 3.21 1fjnA20 TRP 28 HB3 -0.07 -0.03 0.17 -0.04 3.23 3.25 1fjnA20 TRP 28 HD1 -0.20 0.01 0.00 -0.04 7.22 6.99 1fjnA20 TRP 28 HE1 -0.09 0.01 -0.02 -0.04 10.20 10.06 1fjnA20 TRP 28 HE3 0.00 -0.07 -0.03 -0.04 7.59 7.44 1fjnA20 TRP 28 HZ2 0.14 0.00 -0.03 -0.04 7.44 7.51 1fjnA20 TRP 28 HZ3 0.08 0.06 -0.04 -0.04 7.13 7.19 1fjnA20 TRP 28 HH2 0.11 0.01 -0.03 -0.04 7.19 7.24 1fjnA20 HIS 29 H -0.32 0.35 0.09 -0.55 8.41 7.99 1fjnA20 HIS 29 HA -0.22 0.06 0.28 -0.75 4.63 4.00 1fjnA20 HIS 29 HB2 -0.59 0.19 -0.01 -0.04 3.26 2.81 1fjnA20 HIS 29 HB3 -0.37 0.03 0.14 -0.04 3.20 2.96 1fjnA20 HIS 29 HD2 -0.39 0.02 0.07 -0.04 6.97 6.62 1fjnA20 HIS 29 HE1 -0.61 0.02 -0.03 -0.04 7.75 7.08 1fjnA20 ARG 30 H 0.05 -0.06 -0.60 -0.55 8.46 7.29 1fjnA20 ARG 30 HA 0.11 -0.12 0.01 -0.75 4.34 3.59 1fjnA20 ARG 30 HB2 0.06 -0.09 -0.21 -0.04 1.90 1.63 1fjnA20 ARG 30 HB3 0.07 0.22 0.02 -0.04 1.80 2.07 1fjnA20 ARG 30 HG2 0.10 -0.03 0.11 -0.04 1.67 1.81 1fjnA20 ARG 30 HG3 0.13 0.20 -0.13 -0.04 1.67 1.84 1fjnA20 ARG 30 HD2 0.06 -0.02 0.00 -0.04 3.22 3.22 1fjnA20 ARG 30 HD3 0.08 0.01 0.06 -0.04 3.22 3.33 1fjnA20 LEU 31 H 0.21 0.21 -0.56 -0.55 8.37 7.67 1fjnA20 LEU 31 HA 0.18 0.13 0.72 -0.75 4.35 4.62 1fjnA20 LEU 31 HB2 0.65 0.08 0.02 -0.04 1.64 2.35 1fjnA20 LEU 31 HB3 0.33 0.15 0.03 -0.04 1.64 2.11 1fjnA20 LEU 31 HG 0.15 0.20 -0.37 -0.04 1.64 1.57 1fjnA20 LEU 31 HD13 0.20 -0.04 -0.04 -0.04 0.93 1.02 1fjnA20 LEU 31 HD23 0.14 -0.03 -0.11 -0.04 0.89 0.84 1fjnA20 ARG 32 H 0.24 -0.22 -0.08 -0.55 8.46 7.84 1fjnA20 ARG 32 HA 0.26 0.17 0.53 -0.75 4.34 4.54 1fjnA20 ARG 32 HB2 0.23 -0.13 0.09 -0.04 1.90 2.05 1fjnA20 ARG 32 HB3 0.10 0.06 -0.07 -0.04 1.80 1.85 1fjnA20 ARG 32 HG2 0.05 0.13 -0.09 -0.04 1.67 1.71 1fjnA20 ARG 32 HG3 0.15 0.03 0.03 -0.04 1.67 1.85 1fjnA20 ARG 32 HD2 0.06 -0.06 -0.00 -0.04 3.22 3.17 1fjnA20 ARG 32 HD3 0.05 0.00 -0.03 -0.04 3.22 3.20 1fjnA20 CYS 33 H 0.09 0.13 0.06 -0.55 8.50 8.23 1fjnA20 CYS 33 HA -0.07 0.14 0.56 -0.75 4.58 4.46 1fjnA20 CYS 33 HB2 -0.67 -0.04 0.06 -0.04 2.97 2.28 1fjnA20 CYS 33 HB3 -0.20 0.00 -0.11 -0.04 2.97 2.62 1fjnA20 THR 34 H -0.34 0.71 0.30 -0.55 8.28 8.41 1fjnA20 THR 34 HA -0.18 0.13 0.88 -0.75 4.39 4.46 1fjnA20 THR 34 HB -0.79 0.01 0.17 -0.04 4.32 3.67 1fjnA20 THR 34 HG23 -0.09 -0.02 -0.14 -0.04 1.22 0.94 1fjnA20 CYS 35 H -0.17 0.20 0.10 -0.55 8.50 8.08 1fjnA20 CYS 35 HA -0.31 0.08 1.00 -0.75 4.58 4.60 1fjnA20 CYS 35 HB2 -0.19 -0.02 -0.03 -0.04 2.97 2.69 1fjnA20 CYS 35 HB3 -0.29 0.13 -0.10 -0.04 2.97 2.67 1fjnA20 TYR 36 H -0.86 0.44 0.32 -0.55 8.29 7.63 1fjnA20 TYR 36 HA 0.02 0.09 0.71 -0.75 4.56 4.63 1fjnA20 TYR 36 HB2 0.04 0.07 0.03 -0.04 3.06 3.16 1fjnA20 TYR 36 HB3 0.09 -0.01 0.04 -0.04 2.98 3.05 1fjnA20 TYR 36 HD2 0.14 0.05 -0.11 -0.04 7.15 7.18 1fjnA20 TYR 36 HE2 0.11 0.01 -0.11 -0.04 6.85 6.82 1fjnA20 ARG 37 H 0.12 0.07 0.17 -0.55 8.46 8.27 1fjnA20 ARG 37 HA 0.02 0.27 0.61 -0.75 4.34 4.48 1fjnA20 ARG 37 HB2 0.05 -0.09 0.10 -0.04 1.90 1.93 1fjnA20 ARG 37 HB3 0.03 0.07 0.03 -0.04 1.80 1.89 1fjnA20 ARG 37 HG2 0.00 0.11 0.06 -0.04 1.67 1.81 1fjnA20 ARG 37 HG3 0.02 -0.03 0.06 -0.04 1.67 1.68 1fjnA20 ARG 37 HD2 0.01 -0.01 0.03 -0.04 3.22 3.22 1fjnA20 ARG 37 HD3 0.03 -0.05 0.04 -0.04 3.22 3.20 1fjnA20 CYS 38 H 0.03 0.38 0.18 -0.55 8.50 8.54 1fjnA20 CYS 38 HA 0.11 0.06 0.65 -0.75 4.58 4.64 1fjnA20 CYS 38 HB2 0.03 0.02 -0.10 -0.04 2.97 2.88 1fjnA20 CYS 38 HB3 0.02 0.00 0.01 -0.04 2.97 2.96 1fjnA20 GLY 39 H 0.05 0.18 0.07 -0.55 8.43 8.18 1fjnA20 GLY 39 HA2 0.02 0.19 0.45 -0.51 4.01 4.16 1fjnA20 GLY 39 HA3 0.02 0.03 0.17 -0.51 4.01 3.71