============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 2 1.040 11.598 -2.482 4.783 -99.200 -91.000 TRP6 2 1.020 12.429 -4.571 3.957 -99.200 -91.000 PHE 5 1.000 8.112 6.745 -3.058 -99.200 -91.000 PHE 13 1.000 -3.335 -3.714 -2.634 -99.200 -91.000 HIS 15 0.900 -9.446 4.741 0.026 -99.200 -91.000 PHE 20 1.000 -14.159 -3.339 -2.188 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0dA1 LYS 1 HA -0.15 -0.02 0.17 -0.75 4.32 3.57 1f0dA1 LYS 1 HB2 -0.15 -0.01 0.08 -0.04 1.87 1.75 1f0dA1 LYS 1 HB3 -0.30 0.01 0.15 -0.04 1.79 1.60 1f0dA1 LYS 1 HG2 -0.13 0.01 0.05 -0.04 1.46 1.35 1f0dA1 LYS 1 HG3 -0.10 -0.02 0.06 -0.04 1.46 1.36 1f0dA1 LYS 1 HD2 -0.07 -0.00 0.02 -0.04 1.69 1.60 1f0dA1 LYS 1 HD3 -0.09 0.00 0.03 -0.04 1.68 1.58 1f0dA1 LYS 1 HE2 -0.07 0.00 0.02 -0.04 2.99 2.90 1f0dA1 LYS 1 HE3 -0.07 0.01 0.02 -0.04 2.99 2.91 1f0dA1 TRP 2 H 0.10 0.20 0.18 -0.55 7.97 7.91 1f0dA1 TRP 2 HA -0.01 0.13 0.42 -0.75 4.62 4.41 1f0dA1 TRP 2 HB2 -0.01 0.02 -0.44 -0.04 3.23 2.76 1f0dA1 TRP 2 HB3 0.00 -0.12 0.02 -0.04 3.23 3.09 1f0dA1 TRP 2 HD1 -0.01 -0.04 -0.06 -0.04 7.22 7.07 1f0dA1 TRP 2 HE1 -0.00 -0.02 0.02 -0.04 10.20 10.15 1f0dA1 TRP 2 HE3 -0.00 -0.08 0.08 -0.04 7.59 7.54 1f0dA1 TRP 2 HZ2 -0.00 -0.00 0.02 -0.04 7.44 7.41 1f0dA1 TRP 2 HZ3 -0.00 -0.01 0.00 -0.04 7.13 7.07 1f0dA1 TRP 2 HH2 -0.00 -0.00 0.01 -0.04 7.19 7.15 1f0dA1 LYS 3 H 0.37 0.23 0.06 -0.55 8.42 8.53 1f0dA1 LYS 3 HA 0.15 0.11 0.52 -0.75 4.32 4.35 1f0dA1 LYS 3 HB2 -0.03 0.04 0.13 -0.04 1.87 1.97 1f0dA1 LYS 3 HB3 0.04 0.04 0.11 -0.04 1.79 1.94 1f0dA1 LYS 3 HG2 0.28 -0.01 -0.10 -0.04 1.46 1.59 1f0dA1 LYS 3 HG3 0.09 0.03 0.06 -0.04 1.46 1.59 1f0dA1 LYS 3 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1f0dA1 LYS 3 HD3 0.09 0.02 -0.01 -0.04 1.68 1.74 1f0dA1 LYS 3 HE2 0.17 0.00 -0.00 -0.04 2.99 3.12 1f0dA1 LYS 3 HE3 -0.05 0.01 0.01 -0.04 2.99 2.92 1f0dA1 LEU 4 H 0.19 0.36 -0.71 -0.55 8.37 7.66 1f0dA1 LEU 4 HA 0.08 0.18 0.48 -0.75 4.35 4.34 1f0dA1 LEU 4 HB2 0.14 0.07 -0.04 -0.04 1.64 1.76 1f0dA1 LEU 4 HB3 0.17 -0.00 0.10 -0.04 1.64 1.87 1f0dA1 LEU 4 HG 0.42 -0.01 -0.24 -0.04 1.64 1.77 1f0dA1 LEU 4 HD13 0.10 -0.01 -0.07 -0.04 0.93 0.92 1f0dA1 LEU 4 HD23 0.13 0.03 -0.03 -0.04 0.89 0.98 1f0dA1 PHE 5 H 0.32 0.21 0.11 -0.55 8.34 8.42 1f0dA1 PHE 5 HA 0.01 0.08 0.45 -0.75 4.62 4.41 1f0dA1 PHE 5 HB2 0.03 0.01 0.19 -0.04 3.15 3.33 1f0dA1 PHE 5 HB3 0.02 0.07 -0.01 -0.04 3.06 3.10 1f0dA1 PHE 5 HD2 0.01 -0.04 -0.01 -0.04 7.28 7.20 1f0dA1 PHE 5 HE2 0.01 0.02 0.01 -0.04 7.38 7.38 1f0dA1 PHE 5 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 1f0dA1 LYS 6 H 0.16 0.06 -0.41 -0.55 8.42 7.67 1f0dA1 LYS 6 HA 0.05 0.14 0.48 -0.75 4.32 4.24 1f0dA1 LYS 6 HB2 0.05 0.05 0.09 -0.04 1.87 2.02 1f0dA1 LYS 6 HB3 0.09 -0.02 0.05 -0.04 1.79 1.87 1f0dA1 LYS 6 HG2 0.07 -0.11 -0.29 -0.04 1.46 1.09 1f0dA1 LYS 6 HG3 0.03 0.06 -0.31 -0.04 1.46 1.20 1f0dA1 LYS 6 HD2 0.11 0.03 -0.01 -0.04 1.69 1.77 1f0dA1 LYS 6 HD3 0.08 -0.00 -0.01 -0.04 1.68 1.70 1f0dA1 LYS 6 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 1f0dA1 LYS 6 HE3 0.04 0.02 -0.00 -0.04 2.99 3.01 1f0dA1 LYS 7 H 0.03 0.29 -0.84 -0.55 8.42 7.35 1f0dA1 LYS 7 HA -0.07 0.10 0.56 -0.75 4.32 4.16 1f0dA1 LYS 7 HB2 -0.04 0.27 -0.06 -0.04 1.87 2.01 1f0dA1 LYS 7 HB3 -0.14 -0.12 0.22 -0.04 1.79 1.71 1f0dA1 LYS 7 HG2 -0.05 0.16 0.22 -0.04 1.46 1.75 1f0dA1 LYS 7 HG3 -0.02 -0.06 -0.29 -0.04 1.46 1.05 1f0dA1 LYS 7 HD2 -0.15 -0.07 0.06 -0.04 1.69 1.49 1f0dA1 LYS 7 HD3 -0.07 0.01 0.03 -0.04 1.68 1.62 1f0dA1 LYS 7 HE2 -0.04 0.00 0.01 -0.04 2.99 2.92 1f0dA1 LYS 7 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1f0dA1 ILE 8 H -0.05 0.24 0.03 -0.55 8.25 7.92 1f0dA1 ILE 8 HA -0.01 0.03 0.40 -0.75 4.18 3.85 1f0dA1 ILE 8 HB -0.10 0.01 0.08 -0.04 1.89 1.83 1f0dA1 ILE 8 HG12 0.02 -0.05 -0.14 -0.04 1.49 1.29 1f0dA1 ILE 8 HG13 -0.13 0.09 0.26 -0.04 1.21 1.39 1f0dA1 ILE 8 HG23 -0.05 -0.02 0.01 -0.04 0.93 0.83 1f0dA1 ILE 8 HD13 -0.61 -0.00 0.04 -0.04 0.88 0.27 1f0dA1 GLY 9 H -0.10 0.07 -0.75 -0.55 8.43 7.11 1f0dA1 GLY 9 HA2 0.04 0.02 0.31 -0.51 4.01 3.86 1f0dA1 GLY 9 HA3 -0.13 0.09 0.22 -0.51 4.01 3.69 1f0dA1 ILE 10 H -0.28 0.80 -0.27 -0.55 8.25 7.95 1f0dA1 ILE 10 HA -0.45 0.02 0.39 -0.75 4.18 3.38 1f0dA1 ILE 10 HB -0.26 0.05 0.15 -0.04 1.89 1.80 1f0dA1 ILE 10 HG12 -0.05 -0.01 -0.12 -0.04 1.49 1.26 1f0dA1 ILE 10 HG13 -0.05 -0.04 0.05 -0.04 1.21 1.13 1f0dA1 ILE 10 HG23 -0.07 0.01 0.02 -0.04 0.93 0.84 1f0dA1 ILE 10 HD13 -0.10 0.01 0.01 -0.04 0.88 0.75 1f0dA1 GLY 11 H -0.03 0.51 -0.17 -0.55 8.43 8.20 1f0dA1 GLY 11 HA2 0.04 0.07 0.50 -0.51 4.01 4.11 1f0dA1 GLY 11 HA3 0.03 0.06 0.35 -0.51 4.01 3.93 1f0dA1 LYS 12 H 0.08 0.31 -0.14 -0.55 8.42 8.12 1f0dA1 LYS 12 HA 0.17 0.07 0.57 -0.75 4.32 4.38 1f0dA1 LYS 12 HB2 0.18 0.06 0.11 -0.04 1.87 2.18 1f0dA1 LYS 12 HB3 0.19 -0.01 0.10 -0.04 1.79 2.03 1f0dA1 LYS 12 HG2 0.05 0.00 -0.07 -0.04 1.46 1.40 1f0dA1 LYS 12 HG3 0.05 0.04 -0.04 -0.04 1.46 1.47 1f0dA1 LYS 12 HD2 0.08 0.01 -0.01 -0.04 1.69 1.73 1f0dA1 LYS 12 HD3 0.03 0.02 -0.01 -0.04 1.68 1.67 1f0dA1 LYS 12 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1f0dA1 LYS 12 HE3 0.00 -0.03 -0.10 -0.04 2.99 2.82 1f0dA1 PHE 13 H 0.30 0.34 -0.51 -0.55 8.34 7.92 1f0dA1 PHE 13 HA 0.05 0.02 0.45 -0.75 4.62 4.39 1f0dA1 PHE 13 HB2 0.02 0.17 0.30 -0.04 3.15 3.60 1f0dA1 PHE 13 HB3 0.02 -0.03 0.01 -0.04 3.06 3.03 1f0dA1 PHE 13 HD2 0.02 0.03 -0.07 -0.04 7.28 7.22 1f0dA1 PHE 13 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.29 1f0dA1 PHE 13 HZ 0.00 0.00 -0.03 -0.04 7.32 7.25 1f0dA1 LEU 14 H 0.19 0.37 -0.34 -0.55 8.37 8.04 1f0dA1 LEU 14 HA 0.08 0.10 0.59 -0.75 4.35 4.37 1f0dA1 LEU 14 HB2 0.10 0.16 0.16 -0.04 1.64 2.02 1f0dA1 LEU 14 HB3 0.08 0.01 0.01 -0.04 1.64 1.70 1f0dA1 LEU 14 HG 0.05 -0.00 0.04 -0.04 1.64 1.69 1f0dA1 LEU 14 HD13 0.10 -0.03 -0.12 -0.04 0.93 0.84 1f0dA1 LEU 14 HD23 0.05 0.01 0.03 -0.04 0.89 0.94 1f0dA1 HIS 15 H 0.19 0.17 -0.43 -0.55 8.41 7.80 1f0dA1 HIS 15 HA 0.00 0.12 0.53 -0.75 4.63 4.52 1f0dA1 HIS 15 HB2 0.02 0.01 0.11 -0.04 3.26 3.36 1f0dA1 HIS 15 HB3 0.04 0.10 0.22 -0.04 3.20 3.51 1f0dA1 HIS 15 HD2 0.02 -0.00 -0.04 -0.04 6.97 6.90 1f0dA1 HIS 15 HE1 -0.03 0.01 -0.00 -0.04 7.75 7.68 1f0dA1 SER 16 H 0.03 0.24 -0.40 -0.55 8.46 7.79 1f0dA1 SER 16 HA -0.28 0.11 0.58 -0.75 4.49 4.15 1f0dA1 SER 16 HB2 -0.02 0.14 0.14 -0.04 3.95 4.17 1f0dA1 SER 16 HB3 -0.05 0.09 0.07 -0.04 3.93 3.99 1f0dA1 ALA 17 H 0.01 0.30 -0.23 -0.55 8.40 7.93 1f0dA1 ALA 17 HA 0.18 0.02 0.44 -0.75 4.34 4.23 1f0dA1 ALA 17 HB3 0.04 0.06 0.15 -0.04 1.41 1.62 1f0dA1 LYS 18 H -0.07 0.15 -0.78 -0.55 8.42 7.17 1f0dA1 LYS 18 HA -0.03 0.07 0.47 -0.75 4.32 4.07 1f0dA1 LYS 18 HB2 -0.04 0.08 0.13 -0.04 1.87 2.00 1f0dA1 LYS 18 HB3 -0.05 -0.02 -0.02 -0.04 1.79 1.66 1f0dA1 LYS 18 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.45 1f0dA1 LYS 18 HG3 0.02 0.07 0.03 -0.04 1.46 1.54 1f0dA1 LYS 18 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 1f0dA1 LYS 18 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 1f0dA1 LYS 18 HE2 0.05 -0.06 -0.03 -0.04 2.99 2.92 1f0dA1 LYS 18 HE3 0.08 0.10 -0.07 -0.04 2.99 3.05 1f0dA1 LYS 19 H -0.33 0.20 -0.57 -0.55 8.42 7.16 1f0dA1 LYS 19 HA -0.34 0.06 0.51 -0.75 4.32 3.79 1f0dA1 LYS 19 HB2 -1.40 0.15 0.10 -0.04 1.87 0.67 1f0dA1 LYS 19 HB3 -0.75 -0.08 0.09 -0.04 1.79 1.01 1f0dA1 LYS 19 HG2 -0.45 0.12 0.12 -0.04 1.46 1.21 1f0dA1 LYS 19 HG3 -0.51 -0.09 0.11 -0.04 1.46 0.93 1f0dA1 LYS 19 HD2 -0.29 -0.03 0.03 -0.04 1.69 1.36 1f0dA1 LYS 19 HD3 -0.24 0.01 -0.08 -0.04 1.68 1.33 1f0dA1 LYS 19 HE2 -0.13 -0.02 -0.00 -0.04 2.99 2.79 1f0dA1 LYS 19 HE3 -0.47 -0.02 -0.00 -0.04 2.99 2.47 1f0dA1 PHE 20 H -0.24 0.12 -0.53 -0.55 8.34 7.13 1f0dA1 PHE 20 HA -0.04 0.18 0.65 -0.75 4.62 4.66 1f0dA1 PHE 20 HB2 -0.06 0.04 0.08 -0.04 3.15 3.17 1f0dA1 PHE 20 HB3 -0.05 -0.04 0.04 -0.04 3.06 2.97 1f0dA1 PHE 20 HD2 -0.07 0.03 -0.06 -0.04 7.28 7.13 1f0dA1 PHE 20 HE2 -0.09 -0.06 -0.04 -0.04 7.38 7.15 1f0dA1 PHE 20 HZ -0.08 -0.05 -0.03 -0.04 7.32 7.13