============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 2 1.040 -3.395 12.415 1.930 -99.200 -91.000 TRP6 2 1.020 -3.902 10.632 3.439 -99.200 -91.000 PHE 6 1.000 -5.989 5.527 3.626 -99.200 -91.000 TYR 7 0.840 -7.211 4.106 -3.423 -99.200 -91.000 PHE 18 1.000 -4.671 -9.532 0.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A35 ASP 2 H 0.13 0.24 0.14 -0.55 8.40 8.35 2fq8A35 ASP 2 HA -0.00 -0.02 0.23 -0.75 4.63 4.08 2fq8A35 ASP 2 HB2 0.07 0.04 0.07 -0.04 2.71 2.85 2fq8A35 ASP 2 HB3 0.07 0.04 -0.07 -0.04 2.70 2.69 2fq8A35 TRP 3 H 0.35 0.22 0.13 -0.55 7.97 8.12 2fq8A35 TRP 3 HA 0.05 0.14 0.40 -0.75 4.62 4.45 2fq8A35 TRP 3 HB2 0.05 0.08 0.10 -0.04 3.23 3.42 2fq8A35 TRP 3 HB3 0.03 0.01 0.17 -0.04 3.23 3.40 2fq8A35 TRP 3 HD1 0.02 -0.01 0.06 -0.04 7.22 7.26 2fq8A35 TRP 3 HE1 -0.00 0.04 -0.02 -0.04 10.20 10.18 2fq8A35 TRP 3 HE3 0.11 0.03 -0.03 -0.04 7.59 7.65 2fq8A35 TRP 3 HZ2 -0.14 0.03 -0.02 -0.04 7.44 7.27 2fq8A35 TRP 3 HZ3 0.30 0.05 -0.01 -0.04 7.13 7.43 2fq8A35 TRP 3 HH2 -0.06 0.05 -0.01 -0.04 7.19 7.13 2fq8A35 LEU 4 H -0.62 0.12 -0.31 -0.55 8.37 7.01 2fq8A35 LEU 4 HA -1.93 0.13 0.53 -0.75 4.35 2.33 2fq8A35 LEU 4 HB2 -0.21 -0.01 0.12 -0.04 1.64 1.50 2fq8A35 LEU 4 HB3 -0.21 0.08 0.00 -0.04 1.64 1.47 2fq8A35 LEU 4 HG -0.20 0.01 0.02 -0.04 1.64 1.43 2fq8A35 LEU 4 HD13 0.35 0.02 0.01 -0.04 0.93 1.27 2fq8A35 LEU 4 HD23 -0.11 0.02 -0.02 -0.04 0.89 0.75 2fq8A35 LYS 5 H -0.22 0.09 -0.13 -0.55 8.42 7.61 2fq8A35 LYS 5 HA -0.10 0.04 0.34 -0.75 4.32 3.85 2fq8A35 LYS 5 HB2 -0.08 0.02 0.17 -0.04 1.87 1.93 2fq8A35 LYS 5 HB3 -0.06 0.05 0.02 -0.04 1.79 1.76 2fq8A35 LYS 5 HG2 -0.11 -0.04 0.06 -0.04 1.46 1.33 2fq8A35 LYS 5 HG3 -0.06 0.02 0.07 -0.04 1.46 1.44 2fq8A35 LYS 5 HD2 -0.06 0.03 0.04 -0.04 1.69 1.65 2fq8A35 LYS 5 HD3 -0.12 -0.01 0.06 -0.04 1.68 1.57 2fq8A35 LYS 5 HE2 -0.09 0.02 0.02 -0.04 2.99 2.90 2fq8A35 LYS 5 HE3 -0.08 -0.01 0.02 -0.04 2.99 2.87 2fq8A35 ALA 6 H -0.25 0.11 -1.15 -0.55 8.40 6.56 2fq8A35 ALA 6 HA -0.06 0.01 0.43 -0.75 4.34 3.97 2fq8A35 ALA 6 HB3 -0.03 -0.00 0.16 -0.04 1.41 1.49 2fq8A35 PHE 7 H -0.56 0.31 0.20 -0.55 8.34 7.73 2fq8A35 PHE 7 HA -0.19 0.03 0.47 -0.75 4.62 4.18 2fq8A35 PHE 7 HB2 -1.34 0.01 0.15 -0.04 3.15 1.93 2fq8A35 PHE 7 HB3 -0.76 0.01 0.21 -0.04 3.06 2.48 2fq8A35 PHE 7 HD2 0.07 0.01 -0.24 -0.04 7.28 7.08 2fq8A35 PHE 7 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 2fq8A35 PHE 7 HZ 0.00 0.02 -0.00 -0.04 7.32 7.30 2fq8A35 TYR 8 H 0.09 0.56 -0.29 -0.55 8.29 8.10 2fq8A35 TYR 8 HA 0.07 0.05 0.45 -0.75 4.56 4.38 2fq8A35 TYR 8 HB2 -0.06 0.08 0.11 -0.04 3.06 3.14 2fq8A35 TYR 8 HB3 -0.04 0.04 0.02 -0.04 2.98 2.97 2fq8A35 TYR 8 HD2 -0.01 -0.01 -0.05 -0.04 7.15 7.04 2fq8A35 TYR 8 HE2 0.01 0.00 -0.02 -0.04 6.85 6.80 2fq8A35 ASP 9 H 0.04 0.45 -0.05 -0.55 8.40 8.29 2fq8A35 ASP 9 HA 0.02 0.04 0.43 -0.75 4.63 4.36 2fq8A35 ASP 9 HB2 -0.02 0.12 0.22 -0.04 2.71 2.99 2fq8A35 ASP 9 HB3 -0.02 -0.01 0.02 -0.04 2.70 2.65 2fq8A35 LYS 10 H -0.12 0.48 -0.25 -0.55 8.42 7.98 2fq8A35 LYS 10 HA -0.11 0.03 0.45 -0.75 4.32 3.94 2fq8A35 LYS 10 HB2 -0.10 -0.00 0.11 -0.04 1.87 1.84 2fq8A35 LYS 10 HB3 -0.25 0.10 0.18 -0.04 1.79 1.77 2fq8A35 LYS 10 HG2 -0.16 -0.06 0.07 -0.04 1.46 1.26 2fq8A35 LYS 10 HG3 -0.11 -0.02 0.01 -0.04 1.46 1.31 2fq8A35 LYS 10 HD2 -0.52 -0.01 -0.01 -0.04 1.69 1.12 2fq8A35 LYS 10 HD3 -0.49 0.03 -0.44 -0.04 1.68 0.75 2fq8A35 LYS 10 HE2 -0.23 -0.01 -0.04 -0.04 2.99 2.67 2fq8A35 LYS 10 HE3 -0.12 -0.01 -0.02 -0.04 2.99 2.80 2fq8A35 VAL 11 H -0.28 0.34 -0.47 -0.55 8.24 7.28 2fq8A35 VAL 11 HA -0.29 0.04 0.56 -0.75 4.13 3.68 2fq8A35 VAL 11 HB -0.50 0.40 0.30 -0.04 2.12 2.27 2fq8A35 VAL 11 HG13 -0.24 0.00 0.02 -0.04 0.97 0.72 2fq8A35 VAL 11 HG23 -0.25 -0.03 0.06 -0.04 0.95 0.69 2fq8A35 ALA 12 H -0.10 0.52 -0.04 -0.55 8.40 8.23 2fq8A35 ALA 12 HA -0.02 0.05 0.48 -0.75 4.34 4.09 2fq8A35 ALA 12 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 2fq8A35 GLU 13 H -0.09 0.30 -0.45 -0.55 8.60 7.81 2fq8A35 GLU 13 HA -0.06 0.06 0.48 -0.75 4.29 4.02 2fq8A35 GLU 13 HB2 -0.06 0.20 0.16 -0.04 2.09 2.34 2fq8A35 GLU 13 HB3 -0.09 0.07 0.14 -0.04 1.99 2.07 2fq8A35 GLU 13 HG2 -0.06 -0.03 0.06 -0.04 2.34 2.27 2fq8A35 GLU 13 HG3 -0.04 -0.02 0.02 -0.04 2.34 2.26 2fq8A35 LYS 14 H -0.14 0.39 -0.20 -0.55 8.42 7.92 2fq8A35 LYS 14 HA -0.13 0.06 0.52 -0.75 4.32 4.01 2fq8A35 LYS 14 HB2 -0.15 0.15 0.25 -0.04 1.87 2.07 2fq8A35 LYS 14 HB3 -0.13 -0.02 0.03 -0.04 1.79 1.62 2fq8A35 LYS 14 HG2 -0.10 -0.03 0.06 -0.04 1.46 1.35 2fq8A35 LYS 14 HG3 -0.12 0.10 0.09 -0.04 1.46 1.50 2fq8A35 LYS 14 HD2 -0.11 0.00 0.03 -0.04 1.69 1.58 2fq8A35 LYS 14 HD3 -0.08 -0.02 0.03 -0.04 1.68 1.56 2fq8A35 LYS 14 HE2 -0.05 -0.02 0.01 -0.04 2.99 2.89 2fq8A35 LYS 14 HE3 -0.06 -0.00 0.02 -0.04 2.99 2.90 2fq8A35 LEU 15 H -0.19 0.41 -0.13 -0.55 8.37 7.92 2fq8A35 LEU 15 HA -0.45 0.03 0.43 -0.75 4.35 3.61 2fq8A35 LEU 15 HB2 -0.10 0.10 0.16 -0.04 1.64 1.76 2fq8A35 LEU 15 HB3 -0.00 -0.02 0.01 -0.04 1.64 1.59 2fq8A35 LEU 15 HG -0.05 -0.03 0.04 -0.04 1.64 1.57 2fq8A35 LEU 15 HD13 -0.11 0.08 0.02 -0.04 0.93 0.87 2fq8A35 LEU 15 HD23 0.04 -0.00 -0.00 -0.04 0.89 0.88 2fq8A35 LYS 16 H -0.28 0.18 -0.64 -0.55 8.42 7.12 2fq8A35 LYS 16 HA -0.11 0.00 0.40 -0.75 4.32 3.85 2fq8A35 LYS 16 HB2 0.04 -0.04 0.13 -0.04 1.87 1.95 2fq8A35 LYS 16 HB3 -0.09 0.05 0.29 -0.04 1.79 2.00 2fq8A35 LYS 16 HG2 -0.04 0.01 -0.14 -0.04 1.46 1.25 2fq8A35 LYS 16 HG3 0.04 -0.00 -0.15 -0.04 1.46 1.31 2fq8A35 LYS 16 HD2 0.04 -0.04 -0.02 -0.04 1.69 1.63 2fq8A35 LYS 16 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 2fq8A35 LYS 16 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 2fq8A35 LYS 16 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.94 2fq8A35 GLU 17 H -0.21 0.39 -0.16 -0.55 8.60 8.07 2fq8A35 GLU 17 HA -0.08 0.01 0.34 -0.75 4.29 3.81 2fq8A35 GLU 17 HB2 -0.10 0.07 0.19 -0.04 2.09 2.20 2fq8A35 GLU 17 HB3 -0.13 -0.00 0.16 -0.04 1.99 1.98 2fq8A35 GLU 17 HG2 -0.05 0.01 0.04 -0.04 2.34 2.30 2fq8A35 GLU 17 HG3 -0.05 -0.07 0.02 -0.04 2.34 2.20 2fq8A35 ALA 18 H -0.29 0.42 -0.16 -0.55 8.40 7.81 2fq8A35 ALA 18 HA -0.11 -0.08 0.31 -0.75 4.34 3.71 2fq8A35 ALA 18 HB3 -0.28 0.03 0.12 -0.04 1.41 1.23 2fq8A35 PHE 19 H -0.90 0.40 -0.26 -0.55 8.34 7.03 2fq8A35 PHE 19 HA -0.01 -0.08 0.15 -0.75 4.62 3.92 2fq8A35 PHE 19 HB2 -0.01 0.22 0.06 -0.04 3.15 3.38 2fq8A35 PHE 19 HB3 -0.01 -0.12 0.08 -0.04 3.06 2.98 2fq8A35 PHE 19 HD2 -0.01 -0.07 0.06 -0.04 7.28 7.21 2fq8A35 PHE 19 HE2 -0.01 -0.11 -0.09 -0.04 7.38 7.13 2fq8A35 PHE 19 HZ -0.02 -0.12 -0.08 -0.04 7.32 7.06