============================================================================= 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 10.893 -1.455 -4.737 -99.200 -91.000 TRP6 2 1.020 10.932 -3.326 -6.238 -99.200 -91.000 PHE 5 1.000 5.217 -4.357 -3.689 -99.200 -91.000 PHE 10 1.000 -3.402 5.267 4.271 -99.200 -91.000 HIS 12 0.900 -5.231 -3.025 -2.863 -99.200 -91.000 PHE 17 1.000 -10.269 -5.513 2.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0fA11 LYS 1 HA 0.08 -0.02 0.14 -0.75 4.32 3.77 1f0fA11 LYS 1 HB2 0.04 -0.00 0.06 -0.04 1.87 1.93 1f0fA11 LYS 1 HB3 0.04 -0.03 0.09 -0.04 1.79 1.85 1f0fA11 LYS 1 HG2 0.02 0.00 0.00 -0.04 1.46 1.44 1f0fA11 LYS 1 HG3 0.03 0.01 -0.02 -0.04 1.46 1.44 1f0fA11 LYS 1 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 1f0fA11 LYS 1 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 1f0fA11 LYS 1 HE2 0.01 0.00 0.00 -0.04 2.99 2.97 1f0fA11 LYS 1 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 1f0fA11 TRP 2 H 0.28 0.13 0.06 -0.55 7.97 7.89 1f0fA11 TRP 2 HA 0.00 -0.02 0.40 -0.75 4.62 4.25 1f0fA11 TRP 2 HB2 0.00 0.04 0.14 -0.04 3.23 3.37 1f0fA11 TRP 2 HB3 0.02 0.01 0.21 -0.04 3.23 3.44 1f0fA11 TRP 2 HD1 -0.04 -0.08 -0.03 -0.04 7.22 7.03 1f0fA11 TRP 2 HE1 -0.20 -0.04 -0.05 -0.04 10.20 9.87 1f0fA11 TRP 2 HE3 0.04 0.02 0.05 -0.04 7.59 7.65 1f0fA11 TRP 2 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.36 1f0fA11 TRP 2 HZ3 0.05 0.02 0.01 -0.04 7.13 7.18 1f0fA11 TRP 2 HH2 0.10 0.02 0.00 -0.04 7.19 7.26 1f0fA11 LYS 3 H 0.16 0.19 0.23 -0.55 8.42 8.44 1f0fA11 LYS 3 HA -0.23 0.10 0.65 -0.75 4.32 4.09 1f0fA11 LYS 3 HB2 -0.03 -0.07 0.18 -0.04 1.87 1.90 1f0fA11 LYS 3 HB3 -0.07 0.12 -0.32 -0.04 1.79 1.48 1f0fA11 LYS 3 HG2 0.02 0.35 -0.01 -0.04 1.46 1.79 1f0fA11 LYS 3 HG3 0.03 -0.08 0.03 -0.04 1.46 1.40 1f0fA11 LYS 3 HD2 0.01 -0.10 0.10 -0.04 1.69 1.66 1f0fA11 LYS 3 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 1f0fA11 LYS 3 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 1f0fA11 LYS 3 HE3 0.02 0.11 0.03 -0.04 2.99 3.10 1f0fA11 LEU 4 H 0.10 0.22 0.08 -0.55 8.37 8.23 1f0fA11 LEU 4 HA 0.04 0.17 0.63 -0.75 4.35 4.44 1f0fA11 LEU 4 HB2 0.04 0.04 0.16 -0.04 1.64 1.83 1f0fA11 LEU 4 HB3 0.11 0.04 0.13 -0.04 1.64 1.88 1f0fA11 LEU 4 HG -0.03 -0.05 -0.09 -0.04 1.64 1.43 1f0fA11 LEU 4 HD13 -0.06 0.00 -0.21 -0.04 0.93 0.62 1f0fA11 LEU 4 HD23 0.15 0.02 -0.01 -0.04 0.89 1.02 1f0fA11 PHE 5 H 0.06 0.13 -0.48 -0.55 8.34 7.50 1f0fA11 PHE 5 HA 0.02 0.08 0.33 -0.75 4.62 4.29 1f0fA11 PHE 5 HB2 -0.12 0.02 0.02 -0.04 3.15 3.03 1f0fA11 PHE 5 HB3 -0.07 0.06 -0.03 -0.04 3.06 2.98 1f0fA11 PHE 5 HD2 -0.19 0.00 0.03 -0.04 7.28 7.08 1f0fA11 PHE 5 HE2 -0.18 0.03 -0.01 -0.04 7.38 7.19 1f0fA11 PHE 5 HZ 0.07 0.03 -0.01 -0.04 7.32 7.37 1f0fA11 LYS 6 H 0.09 0.17 -0.72 -0.55 8.42 7.41 1f0fA11 LYS 6 HA 0.07 0.11 0.46 -0.75 4.32 4.21 1f0fA11 LYS 6 HB2 0.04 0.05 0.08 -0.04 1.87 2.00 1f0fA11 LYS 6 HB3 0.03 0.02 0.11 -0.04 1.79 1.91 1f0fA11 LYS 6 HG2 0.02 -0.01 -0.28 -0.04 1.46 1.16 1f0fA11 LYS 6 HG3 0.03 0.01 0.03 -0.04 1.46 1.48 1f0fA11 LYS 6 HD2 0.01 0.04 0.02 -0.04 1.69 1.71 1f0fA11 LYS 6 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 1f0fA11 LYS 6 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.93 1f0fA11 LYS 6 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1f0fA11 LYS 7 H 0.05 0.33 -0.05 -0.55 8.42 8.19 1f0fA11 LYS 7 HA 0.07 0.09 0.47 -0.75 4.32 4.20 1f0fA11 LYS 7 HB2 0.02 -0.03 0.19 -0.04 1.87 2.02 1f0fA11 LYS 7 HB3 0.04 0.05 0.03 -0.04 1.79 1.87 1f0fA11 LYS 7 HG2 0.03 0.02 0.05 -0.04 1.46 1.51 1f0fA11 LYS 7 HG3 0.00 -0.00 0.12 -0.04 1.46 1.54 1f0fA11 LYS 7 HD2 -0.06 0.01 0.02 -0.04 1.69 1.62 1f0fA11 LYS 7 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.67 1f0fA11 LYS 7 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1f0fA11 LYS 7 HE3 -0.05 0.02 0.01 -0.04 2.99 2.93 1f0fA11 ILE 8 H 0.09 0.22 -0.72 -0.55 8.25 7.29 1f0fA11 ILE 8 HA 0.11 0.11 0.57 -0.75 4.18 4.22 1f0fA11 ILE 8 HB 0.14 0.23 0.11 -0.04 1.89 2.32 1f0fA11 ILE 8 HG12 0.02 0.01 -0.10 -0.04 1.49 1.37 1f0fA11 ILE 8 HG13 -0.00 0.17 -0.00 -0.04 1.21 1.34 1f0fA11 ILE 8 HG23 0.09 -0.01 0.04 -0.04 0.93 1.00 1f0fA11 ILE 8 HD13 -0.20 -0.01 -0.07 -0.04 0.88 0.56 1f0fA11 LYS 9 H 0.10 0.34 -0.26 -0.55 8.42 8.04 1f0fA11 LYS 9 HA -0.00 0.07 0.54 -0.75 4.32 4.17 1f0fA11 LYS 9 HB2 0.07 0.10 0.25 -0.04 1.87 2.25 1f0fA11 LYS 9 HB3 0.08 0.02 0.03 -0.04 1.79 1.88 1f0fA11 LYS 9 HG2 0.02 -0.00 0.05 -0.04 1.46 1.48 1f0fA11 LYS 9 HG3 0.02 -0.02 0.10 -0.04 1.46 1.52 1f0fA11 LYS 9 HD2 -0.08 -0.01 -0.00 -0.04 1.69 1.56 1f0fA11 LYS 9 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.57 1f0fA11 LYS 9 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1f0fA11 LYS 9 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1f0fA11 PHE 10 H 0.23 0.21 -0.48 -0.55 8.34 7.74 1f0fA11 PHE 10 HA 0.03 0.12 0.53 -0.75 4.62 4.54 1f0fA11 PHE 10 HB2 0.02 0.02 0.08 -0.04 3.15 3.23 1f0fA11 PHE 10 HB3 0.03 0.15 0.06 -0.04 3.06 3.27 1f0fA11 PHE 10 HD2 0.02 0.01 -0.04 -0.04 7.28 7.23 1f0fA11 PHE 10 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.34 1f0fA11 PHE 10 HZ 0.01 0.00 -0.00 -0.04 7.32 7.29 1f0fA11 LEU 11 H 0.17 0.17 -0.54 -0.55 8.37 7.62 1f0fA11 LEU 11 HA 0.02 0.12 0.54 -0.75 4.35 4.27 1f0fA11 LEU 11 HB2 0.16 0.06 0.20 -0.04 1.64 2.03 1f0fA11 LEU 11 HB3 0.18 0.01 -0.01 -0.04 1.64 1.78 1f0fA11 LEU 11 HG 0.10 -0.02 0.03 -0.04 1.64 1.70 1f0fA11 LEU 11 HD13 0.05 -0.01 0.06 -0.04 0.93 0.99 1f0fA11 LEU 11 HD23 0.16 0.01 -0.05 -0.04 0.89 0.97 1f0fA11 HIS 12 H 0.26 0.27 -0.18 -0.55 8.41 8.22 1f0fA11 HIS 12 HA 0.05 0.05 0.42 -0.75 4.63 4.40 1f0fA11 HIS 12 HB2 0.08 0.08 0.17 -0.04 3.26 3.55 1f0fA11 HIS 12 HB3 0.15 0.02 -0.01 -0.04 3.20 3.32 1f0fA11 HIS 12 HD2 0.06 -0.02 -0.02 -0.04 6.97 6.95 1f0fA11 HIS 12 HE1 0.05 -0.01 -0.01 -0.04 7.75 7.73 1f0fA11 SER 13 H 0.03 0.18 -0.50 -0.55 8.46 7.63 1f0fA11 SER 13 HA -0.05 0.04 0.39 -0.75 4.49 4.12 1f0fA11 SER 13 HB2 -0.12 -0.02 0.11 -0.04 3.95 3.88 1f0fA11 SER 13 HB3 -0.27 0.08 0.07 -0.04 3.93 3.77 1f0fA11 ALA 14 H -0.10 0.16 -0.85 -0.55 8.40 7.06 1f0fA11 ALA 14 HA -0.12 0.04 0.53 -0.75 4.34 4.04 1f0fA11 ALA 14 HB3 -0.11 0.04 0.11 -0.04 1.41 1.41 1f0fA11 LYS 15 H -0.02 0.22 -0.31 -0.55 8.42 7.76 1f0fA11 LYS 15 HA -0.03 0.05 0.55 -0.75 4.32 4.14 1f0fA11 LYS 15 HB2 -0.06 0.14 0.05 -0.04 1.87 1.96 1f0fA11 LYS 15 HB3 -0.07 -0.08 0.03 -0.04 1.79 1.63 1f0fA11 LYS 15 HG2 -0.07 -0.05 -0.01 -0.04 1.46 1.29 1f0fA11 LYS 15 HG3 -0.05 0.01 -0.07 -0.04 1.46 1.32 1f0fA11 LYS 15 HD2 -0.10 0.14 -0.20 -0.04 1.69 1.48 1f0fA11 LYS 15 HD3 -0.33 -0.02 0.04 -0.04 1.68 1.33 1f0fA11 LYS 15 HE2 -0.35 -0.03 -0.04 -0.04 2.99 2.53 1f0fA11 LYS 15 HE3 -0.12 -0.01 -0.03 -0.04 2.99 2.79 1f0fA11 LYS 16 H -0.02 0.08 0.08 -0.55 8.42 8.01 1f0fA11 LYS 16 HA 0.03 0.10 0.37 -0.75 4.32 4.06 1f0fA11 LYS 16 HB2 -0.02 -0.05 0.22 -0.04 1.87 1.98 1f0fA11 LYS 16 HB3 -0.00 0.02 0.14 -0.04 1.79 1.91 1f0fA11 LYS 16 HG2 0.00 0.04 0.04 -0.04 1.46 1.51 1f0fA11 LYS 16 HG3 -0.01 -0.02 0.09 -0.04 1.46 1.49 1f0fA11 LYS 16 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.68 1f0fA11 LYS 16 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.67 1f0fA11 LYS 16 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1f0fA11 LYS 16 HE3 -0.00 0.03 0.02 -0.04 2.99 3.00 1f0fA11 PHE 17 H 0.17 0.56 0.24 -0.55 8.34 8.75 1f0fA11 PHE 17 HA -0.02 0.02 0.08 -0.75 4.62 3.95 1f0fA11 PHE 17 HB2 -0.01 0.17 0.11 -0.04 3.15 3.37 1f0fA11 PHE 17 HB3 -0.01 -0.04 0.06 -0.04 3.06 3.03 1f0fA11 PHE 17 HD2 0.02 0.04 -0.03 -0.04 7.28 7.26 1f0fA11 PHE 17 HE2 0.04 -0.03 -0.01 -0.04 7.38 7.33 1f0fA11 PHE 17 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.27