============================================================================= 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 -2.383 4.493 4.366 -99.200 -91.000 TYR 8 0.840 0.651 6.261 -9.444 -99.200 -91.000 HIS 11 0.900 4.569 0.084 -6.357 -99.200 -91.000 HIS 13 0.900 1.434 4.358 2.608 -99.200 -91.000 TYR 24 0.840 -2.635 -6.619 -0.923 -99.200 -91.000 TRP 28 1.040 -11.540 -0.714 7.919 -99.200 -91.000 TRP6 28 1.020 -12.357 1.297 6.904 -99.200 -91.000 HIS 29 0.900 -14.751 -1.675 5.742 -99.200 -91.000 TYR 36 0.840 4.342 -6.842 -2.312 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fjnA12 GLY 1 HA2 -0.20 -0.10 0.20 -0.51 4.01 3.40 1fjnA12 GLY 1 HA3 -0.39 -0.02 0.15 -0.51 4.01 3.24 1fjnA12 PHE 2 H -0.65 0.10 0.08 -0.55 8.34 7.32 1fjnA12 PHE 2 HA -0.21 -0.00 0.27 -0.75 4.62 3.92 1fjnA12 PHE 2 HB2 -0.17 0.23 -0.08 -0.04 3.15 3.09 1fjnA12 PHE 2 HB3 -0.39 -0.00 0.11 -0.04 3.06 2.73 1fjnA12 PHE 2 HD2 -0.52 0.08 -0.10 -0.04 7.28 6.70 1fjnA12 PHE 2 HE2 -0.18 -0.01 -0.01 -0.04 7.38 7.14 1fjnA12 PHE 2 HZ -0.12 0.00 -0.01 -0.04 7.32 7.15 1fjnA12 GLY 3 H -0.04 -0.01 -0.42 -0.55 8.43 7.41 1fjnA12 GLY 3 HA2 0.02 -0.01 0.23 -0.51 4.01 3.74 1fjnA12 GLY 3 HA3 0.03 -0.02 0.38 -0.51 4.01 3.89 1fjnA12 CYS 4 H 0.04 0.15 -0.09 -0.55 8.50 8.05 1fjnA12 CYS 4 HA 0.08 0.06 0.76 -0.75 4.58 4.73 1fjnA12 CYS 4 HB2 0.10 0.33 0.12 -0.04 2.97 3.48 1fjnA12 CYS 4 HB3 0.10 0.15 0.09 -0.04 2.97 3.27 1fjnA12 PRO 5 HA 0.09 0.18 0.32 -0.51 4.44 4.51 1fjnA12 PRO 5 HB2 0.07 -0.07 0.16 -0.04 2.28 2.41 1fjnA12 PRO 5 HB3 0.07 0.20 0.18 -0.04 2.02 2.43 1fjnA12 PRO 5 HG2 0.05 -0.05 0.03 -0.04 2.03 2.02 1fjnA12 PRO 5 HG3 0.05 0.05 0.08 -0.04 2.03 2.17 1fjnA12 PRO 5 HD2 0.05 0.01 0.19 -0.04 3.68 3.88 1fjnA12 PRO 5 HD3 0.05 0.16 0.27 -0.04 3.65 4.09 1fjnA12 ASN 6 H 0.07 0.10 -0.29 -0.55 8.53 7.86 1fjnA12 ASN 6 HA 0.09 -0.04 0.42 -0.75 4.76 4.47 1fjnA12 ASN 6 HB2 0.08 0.04 0.01 -0.04 2.88 2.97 1fjnA12 ASN 6 HB3 0.09 0.20 0.22 -0.04 2.79 3.26 1fjnA12 ASN 6 HD21 0.09 0.07 0.01 -0.04 7.03 7.17 1fjnA12 ASN 6 HD22 0.14 0.01 0.03 -0.04 7.74 7.87 1fjnA12 ASN 7 H 0.11 0.14 0.31 -0.55 8.53 8.54 1fjnA12 ASN 7 HA 0.13 0.10 0.48 -0.75 4.76 4.71 1fjnA12 ASN 7 HB2 0.11 -0.06 0.17 -0.04 2.88 3.06 1fjnA12 ASN 7 HB3 0.12 0.05 0.13 -0.04 2.79 3.04 1fjnA12 ASN 7 HD21 0.07 0.03 0.10 -0.04 7.03 7.19 1fjnA12 ASN 7 HD22 0.07 -0.03 0.10 -0.04 7.74 7.84 1fjnA12 TYR 8 H 0.21 0.05 -0.07 -0.55 8.29 7.94 1fjnA12 TYR 8 HA 0.09 0.12 0.46 -0.75 4.56 4.48 1fjnA12 TYR 8 HB2 0.04 0.04 0.10 -0.04 3.06 3.20 1fjnA12 TYR 8 HB3 0.05 -0.06 0.12 -0.04 2.98 3.05 1fjnA12 TYR 8 HD2 0.06 -0.02 -0.01 -0.04 7.15 7.14 1fjnA12 TYR 8 HE2 0.05 0.02 -0.04 -0.04 6.85 6.84 1fjnA12 GLN 9 H 0.10 0.03 -0.16 -0.55 8.47 7.89 1fjnA12 GLN 9 HA -0.34 0.01 0.39 -0.75 4.36 3.66 1fjnA12 GLN 9 HB2 0.04 0.38 0.26 -0.04 2.15 2.80 1fjnA12 GLN 9 HB3 -0.00 0.00 0.04 -0.04 2.02 2.01 1fjnA12 GLN 9 HG2 0.18 -0.14 0.05 -0.04 2.40 2.45 1fjnA12 GLN 9 HG3 0.09 -0.00 0.05 -0.04 2.39 2.49 1fjnA12 GLN 9 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.94 1fjnA12 GLN 9 HE22 0.04 0.01 -0.03 -0.04 7.69 7.67 1fjnA12 CYS 10 H 0.05 0.49 -0.23 -0.55 8.50 8.25 1fjnA12 CYS 10 HA 0.07 0.15 0.34 -0.75 4.58 4.39 1fjnA12 CYS 10 HB2 0.08 0.21 -0.11 -0.04 2.97 3.11 1fjnA12 CYS 10 HB3 0.09 -0.03 -0.09 -0.04 2.97 2.90 1fjnA12 HIS 11 H 0.10 0.50 -0.32 -0.55 8.41 8.14 1fjnA12 HIS 11 HA -0.04 -0.06 0.36 -0.75 4.63 4.14 1fjnA12 HIS 11 HB2 0.04 0.05 0.17 -0.04 3.26 3.49 1fjnA12 HIS 11 HB3 -0.01 0.08 0.22 -0.04 3.20 3.45 1fjnA12 HIS 11 HD2 0.03 -0.01 -0.10 -0.04 6.97 6.85 1fjnA12 HIS 11 HE1 0.02 0.07 0.06 -0.04 7.75 7.85 1fjnA12 ARG 12 H -0.14 0.57 -0.13 -0.55 8.46 8.20 1fjnA12 ARG 12 HA -0.19 0.01 0.38 -0.75 4.34 3.79 1fjnA12 ARG 12 HB2 -0.42 0.10 0.15 -0.04 1.90 1.69 1fjnA12 ARG 12 HB3 -0.15 0.04 -0.01 -0.04 1.80 1.64 1fjnA12 ARG 12 HG2 -0.08 -0.01 0.08 -0.04 1.67 1.62 1fjnA12 ARG 12 HG3 -0.13 -0.04 0.02 -0.04 1.67 1.47 1fjnA12 ARG 12 HD2 -0.06 0.03 -0.10 -0.04 3.22 3.06 1fjnA12 ARG 12 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1fjnA12 HIS 13 H -0.01 0.47 -0.38 -0.55 8.41 7.94 1fjnA12 HIS 13 HA -0.08 -0.02 0.39 -0.75 4.63 4.16 1fjnA12 HIS 13 HB2 0.02 -0.01 0.10 -0.04 3.26 3.33 1fjnA12 HIS 13 HB3 -0.11 0.21 0.13 -0.04 3.20 3.38 1fjnA12 HIS 13 HD2 -0.51 0.03 -0.12 -0.04 6.97 6.33 1fjnA12 HIS 13 HE1 -0.05 -0.03 -0.02 -0.04 7.75 7.60 1fjnA12 CYS 14 H -0.18 0.44 -0.26 -0.55 8.50 7.95 1fjnA12 CYS 14 HA -0.39 -0.01 0.30 -0.75 4.58 3.73 1fjnA12 CYS 14 HB2 -0.32 0.10 -0.10 -0.04 2.97 2.61 1fjnA12 CYS 14 HB3 -0.31 -0.01 -0.36 -0.04 2.97 2.25 1fjnA12 LYS 15 H -0.34 0.39 -0.36 -0.55 8.42 7.56 1fjnA12 LYS 15 HA -0.22 0.10 0.36 -0.75 4.32 3.81 1fjnA12 LYS 15 HB2 -0.21 0.13 0.19 -0.04 1.87 1.94 1fjnA12 LYS 15 HB3 -0.13 -0.09 0.01 -0.04 1.79 1.53 1fjnA12 LYS 15 HG2 -0.34 0.12 0.06 -0.04 1.46 1.25 1fjnA12 LYS 15 HG3 -0.72 0.08 -0.06 -0.04 1.46 0.72 1fjnA12 LYS 15 HD2 0.02 -0.08 -0.03 -0.04 1.69 1.56 1fjnA12 LYS 15 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.58 1fjnA12 LYS 15 HE2 0.20 0.05 0.03 -0.04 2.99 3.22 1fjnA12 LYS 15 HE3 0.15 -0.09 0.01 -0.04 2.99 3.02 1fjnA12 SER 16 H -0.20 0.35 -0.26 -0.55 8.46 7.81 1fjnA12 SER 16 HA -0.10 -0.01 0.44 -0.75 4.49 4.07 1fjnA12 SER 16 HB2 -0.08 -0.09 0.03 -0.04 3.95 3.77 1fjnA12 SER 16 HB3 -0.07 -0.08 0.08 -0.04 3.93 3.82 1fjnA12 ILE 17 H -0.29 0.23 -0.44 -0.55 8.25 7.20 1fjnA12 ILE 17 HA -0.17 -0.02 0.49 -0.75 4.18 3.72 1fjnA12 ILE 17 HB -0.29 0.11 0.09 -0.04 1.89 1.76 1fjnA12 ILE 17 HG12 -0.35 -0.08 -0.01 -0.04 1.49 1.00 1fjnA12 ILE 17 HG13 -0.69 0.24 0.04 -0.04 1.21 0.76 1fjnA12 ILE 17 HG23 -0.17 -0.01 -0.15 -0.04 0.93 0.56 1fjnA12 ILE 17 HD13 -0.53 -0.05 -0.13 -0.04 0.88 0.13 1fjnA12 PRO 18 HA -0.07 0.10 0.51 -0.51 4.44 4.48 1fjnA12 PRO 18 HB2 -0.04 -0.03 0.00 -0.04 2.28 2.17 1fjnA12 PRO 18 HB3 -0.05 0.03 0.12 -0.04 2.02 2.08 1fjnA12 PRO 18 HG2 -0.05 -0.02 0.11 -0.04 2.03 2.02 1fjnA12 PRO 18 HG3 -0.05 0.02 0.11 -0.04 2.03 2.07 1fjnA12 PRO 18 HD2 -0.10 0.03 0.22 -0.04 3.68 3.79 1fjnA12 PRO 18 HD3 -0.09 0.26 0.31 -0.04 3.65 4.09 1fjnA12 GLY 19 H -0.05 0.16 0.19 -0.55 8.43 8.19 1fjnA12 GLY 19 HA2 -0.03 -0.05 0.34 -0.51 4.01 3.76 1fjnA12 GLY 19 HA3 -0.04 0.10 0.56 -0.51 4.01 4.13 1fjnA12 ARG 20 H -0.08 0.29 -0.18 -0.55 8.46 7.93 1fjnA12 ARG 20 HA -0.07 0.13 0.77 -0.75 4.34 4.42 1fjnA12 ARG 20 HB2 -0.19 0.31 -0.15 -0.04 1.90 1.83 1fjnA12 ARG 20 HB3 -0.22 -0.05 -0.12 -0.04 1.80 1.37 1fjnA12 ARG 20 HG2 -0.10 -0.04 -0.88 -0.04 1.67 0.60 1fjnA12 ARG 20 HG3 -0.16 -0.04 -0.27 -0.04 1.67 1.16 1fjnA12 ARG 20 HD2 -0.11 -0.06 -0.63 -0.04 3.22 2.39 1fjnA12 ARG 20 HD3 -0.05 0.08 -0.39 -0.04 3.22 2.82 1fjnA12 CYS 21 H -0.11 0.45 0.15 -0.55 8.50 8.44 1fjnA12 CYS 21 HA -0.04 0.21 0.86 -0.75 4.58 4.85 1fjnA12 CYS 21 HB2 0.09 -0.03 -0.03 -0.04 2.97 2.96 1fjnA12 CYS 21 HB3 0.15 -0.01 -0.02 -0.04 2.97 3.04 1fjnA12 GLY 22 H -0.40 0.12 0.18 -0.55 8.43 7.78 1fjnA12 GLY 22 HA2 -0.04 0.25 0.77 -0.51 4.01 4.48 1fjnA12 GLY 22 HA3 0.14 -0.02 0.32 -0.51 4.01 3.94 1fjnA12 GLY 23 H 0.16 0.23 0.20 -0.55 8.43 8.48 1fjnA12 GLY 23 HA2 -0.12 0.10 0.63 -0.51 4.01 4.11 1fjnA12 GLY 23 HA3 -0.14 0.05 0.21 -0.51 4.01 3.62 1fjnA12 TYR 24 H -0.14 0.55 0.21 -0.55 8.29 8.35 1fjnA12 TYR 24 HA 0.10 0.08 0.57 -0.75 4.56 4.56 1fjnA12 TYR 24 HB2 0.09 -0.02 0.07 -0.04 3.06 3.16 1fjnA12 TYR 24 HB3 0.15 0.05 -0.22 -0.04 2.98 2.92 1fjnA12 TYR 24 HD2 0.16 0.06 -0.30 -0.04 7.15 7.03 1fjnA12 TYR 24 HE2 0.11 -0.05 -0.15 -0.04 6.85 6.72 1fjnA12 CYS 25 H 0.20 0.14 0.09 -0.55 8.50 8.38 1fjnA12 CYS 25 HA -0.03 0.30 0.62 -0.75 4.58 4.71 1fjnA12 CYS 25 HB2 0.12 -0.03 0.19 -0.04 2.97 3.21 1fjnA12 CYS 25 HB3 0.09 0.26 -0.09 -0.04 2.97 3.19 1fjnA12 GLY 26 H -0.09 0.72 0.23 -0.55 8.43 8.75 1fjnA12 GLY 26 HA2 0.13 -0.08 0.41 -0.51 4.01 3.95 1fjnA12 GLY 26 HA3 0.30 0.09 0.27 -0.51 4.01 4.16 1fjnA12 GLY 27 H 0.09 0.13 0.01 -0.55 8.43 8.11 1fjnA12 GLY 27 HA2 0.08 0.08 0.36 -0.51 4.01 4.01 1fjnA12 GLY 27 HA3 0.08 0.24 0.87 -0.51 4.01 4.69 1fjnA12 TRP 28 H 0.21 0.20 -0.08 -0.55 7.97 7.75 1fjnA12 TRP 28 HA -0.24 0.21 0.80 -0.75 4.62 4.64 1fjnA12 TRP 28 HB2 -0.10 0.05 0.04 -0.04 3.23 3.18 1fjnA12 TRP 28 HB3 -0.07 -0.02 0.15 -0.04 3.23 3.24 1fjnA12 TRP 28 HD1 -0.21 0.01 -0.00 -0.04 7.22 6.98 1fjnA12 TRP 28 HE1 -0.11 0.01 -0.02 -0.04 10.20 10.03 1fjnA12 TRP 28 HE3 -0.00 -0.07 -0.04 -0.04 7.59 7.44 1fjnA12 TRP 28 HZ2 0.13 0.00 -0.03 -0.04 7.44 7.50 1fjnA12 TRP 28 HZ3 0.07 0.06 -0.04 -0.04 7.13 7.18 1fjnA12 TRP 28 HH2 0.10 0.01 -0.03 -0.04 7.19 7.23 1fjnA12 HIS 29 H -0.34 0.32 0.07 -0.55 8.41 7.92 1fjnA12 HIS 29 HA -0.24 0.06 0.28 -0.75 4.63 3.97 1fjnA12 HIS 29 HB2 -0.72 0.20 -0.05 -0.04 3.26 2.65 1fjnA12 HIS 29 HB3 -0.41 0.03 0.14 -0.04 3.20 2.92 1fjnA12 HIS 29 HD2 -0.38 0.01 0.07 -0.04 6.97 6.62 1fjnA12 HIS 29 HE1 -0.47 0.02 -0.03 -0.04 7.75 7.22 1fjnA12 ARG 30 H 0.04 -0.06 -0.56 -0.55 8.46 7.33 1fjnA12 ARG 30 HA 0.09 -0.08 -0.01 -0.75 4.34 3.58 1fjnA12 ARG 30 HB2 0.06 -0.09 -0.18 -0.04 1.90 1.65 1fjnA12 ARG 30 HB3 0.05 0.23 -0.01 -0.04 1.80 2.03 1fjnA12 ARG 30 HG2 0.08 -0.03 0.13 -0.04 1.67 1.81 1fjnA12 ARG 30 HG3 0.11 0.22 -0.09 -0.04 1.67 1.86 1fjnA12 ARG 30 HD2 0.05 -0.04 -0.00 -0.04 3.22 3.19 1fjnA12 ARG 30 HD3 0.07 -0.02 0.06 -0.04 3.22 3.29 1fjnA12 LEU 31 H 0.18 0.20 -0.58 -0.55 8.37 7.62 1fjnA12 LEU 31 HA 0.15 0.15 0.73 -0.75 4.35 4.62 1fjnA12 LEU 31 HB2 0.61 0.09 0.02 -0.04 1.64 2.31 1fjnA12 LEU 31 HB3 0.31 0.13 0.04 -0.04 1.64 2.08 1fjnA12 LEU 31 HG 0.12 0.20 -0.34 -0.04 1.64 1.57 1fjnA12 LEU 31 HD13 0.20 -0.04 -0.03 -0.04 0.93 1.02 1fjnA12 LEU 31 HD23 0.11 -0.02 -0.10 -0.04 0.89 0.85 1fjnA12 ARG 32 H 0.20 -0.22 -0.11 -0.55 8.46 7.77 1fjnA12 ARG 32 HA 0.25 0.18 0.58 -0.75 4.34 4.60 1fjnA12 ARG 32 HB2 0.20 -0.05 0.06 -0.04 1.90 2.06 1fjnA12 ARG 32 HB3 0.09 -0.01 -0.02 -0.04 1.80 1.82 1fjnA12 ARG 32 HG2 -0.02 0.11 -0.25 -0.04 1.67 1.48 1fjnA12 ARG 32 HG3 0.12 0.02 0.03 -0.04 1.67 1.79 1fjnA12 ARG 32 HD2 0.06 -0.09 -0.02 -0.04 3.22 3.13 1fjnA12 ARG 32 HD3 0.00 0.06 -0.04 -0.04 3.22 3.20 1fjnA12 CYS 33 H 0.02 0.13 0.04 -0.55 8.50 8.15 1fjnA12 CYS 33 HA -0.11 0.20 0.66 -0.75 4.58 4.58 1fjnA12 CYS 33 HB2 -0.48 -0.06 0.09 -0.04 2.97 2.48 1fjnA12 CYS 33 HB3 -0.09 0.00 -0.08 -0.04 2.97 2.76 1fjnA12 THR 34 H -0.44 0.64 0.30 -0.55 8.28 8.23 1fjnA12 THR 34 HA -0.17 0.10 0.80 -0.75 4.39 4.36 1fjnA12 THR 34 HB -1.05 -0.02 0.16 -0.04 4.32 3.37 1fjnA12 THR 34 HG23 0.07 -0.01 -0.12 -0.04 1.22 1.11 1fjnA12 CYS 35 H -0.14 0.19 0.16 -0.55 8.50 8.17 1fjnA12 CYS 35 HA -0.28 0.12 1.02 -0.75 4.58 4.68 1fjnA12 CYS 35 HB2 -0.19 -0.01 -0.03 -0.04 2.97 2.70 1fjnA12 CYS 35 HB3 -0.30 0.13 -0.01 -0.04 2.97 2.74 1fjnA12 TYR 36 H -0.96 0.51 0.32 -0.55 8.29 7.61 1fjnA12 TYR 36 HA 0.03 0.16 0.91 -0.75 4.56 4.91 1fjnA12 TYR 36 HB2 0.04 0.05 0.07 -0.04 3.06 3.18 1fjnA12 TYR 36 HB3 0.07 -0.01 -0.01 -0.04 2.98 3.00 1fjnA12 TYR 36 HD2 0.12 0.12 -0.14 -0.04 7.15 7.21 1fjnA12 TYR 36 HE2 0.13 -0.00 -0.12 -0.04 6.85 6.82 1fjnA12 ARG 37 H 0.14 0.06 0.16 -0.55 8.46 8.28 1fjnA12 ARG 37 HA 0.03 0.37 0.58 -0.75 4.34 4.56 1fjnA12 ARG 37 HB2 0.06 -0.08 0.11 -0.04 1.90 1.95 1fjnA12 ARG 37 HB3 0.04 0.03 -0.02 -0.04 1.80 1.81 1fjnA12 ARG 37 HG2 0.01 0.16 0.16 -0.04 1.67 1.95 1fjnA12 ARG 37 HG3 0.02 -0.01 0.09 -0.04 1.67 1.73 1fjnA12 ARG 37 HD2 0.02 -0.04 0.02 -0.04 3.22 3.19 1fjnA12 ARG 37 HD3 0.01 0.00 0.04 -0.04 3.22 3.23 1fjnA12 CYS 38 H 0.04 0.20 0.05 -0.55 8.50 8.24 1fjnA12 CYS 38 HA 0.12 0.08 0.67 -0.75 4.58 4.70 1fjnA12 CYS 38 HB2 0.03 0.05 -0.07 -0.04 2.97 2.93 1fjnA12 CYS 38 HB3 0.03 -0.01 0.04 -0.04 2.97 2.98 1fjnA12 GLY 39 H 0.06 0.19 0.06 -0.55 8.43 8.19 1fjnA12 GLY 39 HA2 0.03 0.19 0.46 -0.51 4.01 4.17 1fjnA12 GLY 39 HA3 0.02 0.04 0.15 -0.51 4.01 3.71