============================================================================= 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 -3.373 12.645 1.868 -99.200 -91.000 TRP6 2 1.020 -3.274 11.055 3.650 -99.200 -91.000 PHE 6 1.000 -4.532 5.529 4.510 -99.200 -91.000 TYR 7 0.840 -6.301 3.271 -2.882 -99.200 -91.000 PHE 18 1.000 -4.574 -9.198 -0.059 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A60 ASP 2 H 0.13 0.22 0.14 -0.55 8.40 8.34 2fq8A60 ASP 2 HA 0.00 -0.02 0.24 -0.75 4.63 4.09 2fq8A60 ASP 2 HB2 0.04 0.06 0.07 -0.04 2.71 2.84 2fq8A60 ASP 2 HB3 0.09 0.01 0.05 -0.04 2.70 2.81 2fq8A60 TRP 3 H 0.36 0.21 0.13 -0.55 7.97 8.12 2fq8A60 TRP 3 HA 0.05 0.13 0.41 -0.75 4.62 4.45 2fq8A60 TRP 3 HB2 0.03 0.08 0.11 -0.04 3.23 3.41 2fq8A60 TRP 3 HB3 0.02 0.01 0.17 -0.04 3.23 3.39 2fq8A60 TRP 3 HD1 0.03 -0.03 0.05 -0.04 7.22 7.22 2fq8A60 TRP 3 HE1 0.03 0.04 -0.03 -0.04 10.20 10.20 2fq8A60 TRP 3 HE3 0.05 0.02 0.01 -0.04 7.59 7.62 2fq8A60 TRP 3 HZ2 -0.04 0.04 -0.03 -0.04 7.44 7.37 2fq8A60 TRP 3 HZ3 -0.04 0.05 0.01 -0.04 7.13 7.11 2fq8A60 TRP 3 HH2 -0.46 0.05 -0.00 -0.04 7.19 6.74 2fq8A60 LEU 4 H -0.45 0.11 -0.38 -0.55 8.37 7.10 2fq8A60 LEU 4 HA -1.72 0.11 0.53 -0.75 4.35 2.52 2fq8A60 LEU 4 HB2 -0.14 -0.01 0.10 -0.04 1.64 1.55 2fq8A60 LEU 4 HB3 -0.20 0.08 -0.02 -0.04 1.64 1.46 2fq8A60 LEU 4 HG -0.13 -0.00 0.00 -0.04 1.64 1.47 2fq8A60 LEU 4 HD13 0.40 0.02 0.00 -0.04 0.93 1.31 2fq8A60 LEU 4 HD23 0.07 0.01 -0.03 -0.04 0.89 0.90 2fq8A60 LYS 5 H -0.21 0.09 -0.13 -0.55 8.42 7.62 2fq8A60 LYS 5 HA -0.11 0.04 0.34 -0.75 4.32 3.84 2fq8A60 LYS 5 HB2 -0.07 0.16 0.09 -0.04 1.87 2.02 2fq8A60 LYS 5 HB3 -0.05 0.03 0.09 -0.04 1.79 1.82 2fq8A60 LYS 5 HG2 -0.11 -0.07 0.08 -0.04 1.46 1.32 2fq8A60 LYS 5 HG3 -0.05 -0.04 0.11 -0.04 1.46 1.44 2fq8A60 LYS 5 HD2 -0.05 0.03 0.05 -0.04 1.69 1.67 2fq8A60 LYS 5 HD3 -0.08 0.02 0.03 -0.04 1.68 1.61 2fq8A60 LYS 5 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.95 2fq8A60 LYS 5 HE3 -0.02 -0.00 0.04 -0.04 2.99 2.97 2fq8A60 ALA 6 H -0.25 0.13 -1.12 -0.55 8.40 6.61 2fq8A60 ALA 6 HA -0.06 0.03 0.42 -0.75 4.34 3.97 2fq8A60 ALA 6 HB3 -0.05 -0.01 0.17 -0.04 1.41 1.48 2fq8A60 PHE 7 H -0.58 0.48 0.24 -0.55 8.34 7.92 2fq8A60 PHE 7 HA -0.15 0.03 0.47 -0.75 4.62 4.21 2fq8A60 PHE 7 HB2 -0.50 0.00 0.14 -0.04 3.15 2.75 2fq8A60 PHE 7 HB3 -1.09 -0.00 0.19 -0.04 3.06 2.11 2fq8A60 PHE 7 HD2 -0.05 -0.01 -0.01 -0.04 7.28 7.17 2fq8A60 PHE 7 HE2 0.06 0.01 -0.01 -0.04 7.38 7.40 2fq8A60 PHE 7 HZ 0.05 0.02 0.00 -0.04 7.32 7.35 2fq8A60 TYR 8 H -0.16 0.56 -0.51 -0.55 8.29 7.64 2fq8A60 TYR 8 HA -0.46 0.06 0.48 -0.75 4.56 3.88 2fq8A60 TYR 8 HB2 -0.21 0.04 -0.03 -0.04 3.06 2.83 2fq8A60 TYR 8 HB3 -0.18 0.08 0.09 -0.04 2.98 2.93 2fq8A60 TYR 8 HD2 -0.12 0.01 -0.06 -0.04 7.15 6.94 2fq8A60 TYR 8 HE2 -0.05 0.01 -0.03 -0.04 6.85 6.74 2fq8A60 ASP 9 H -0.07 0.48 -0.04 -0.55 8.40 8.22 2fq8A60 ASP 9 HA -0.16 0.04 0.45 -0.75 4.63 4.21 2fq8A60 ASP 9 HB2 -0.03 0.11 0.21 -0.04 2.71 2.95 2fq8A60 ASP 9 HB3 -0.07 0.06 0.17 -0.04 2.70 2.82 2fq8A60 LYS 10 H -0.15 0.43 -0.14 -0.55 8.42 8.00 2fq8A60 LYS 10 HA -0.09 0.04 0.39 -0.75 4.32 3.90 2fq8A60 LYS 10 HB2 -0.04 0.10 0.15 -0.04 1.87 2.04 2fq8A60 LYS 10 HB3 -0.09 0.07 0.04 -0.04 1.79 1.77 2fq8A60 LYS 10 HG2 -0.03 -0.02 0.09 -0.04 1.46 1.46 2fq8A60 LYS 10 HG3 0.02 0.00 0.03 -0.04 1.46 1.47 2fq8A60 LYS 10 HD2 -0.02 0.03 -0.23 -0.04 1.69 1.43 2fq8A60 LYS 10 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 2fq8A60 LYS 10 HE2 0.08 -0.01 -0.01 -0.04 2.99 3.02 2fq8A60 LYS 10 HE3 0.19 0.01 -0.02 -0.04 2.99 3.13 2fq8A60 VAL 11 H -0.43 0.27 -0.62 -0.55 8.24 6.91 2fq8A60 VAL 11 HA -0.27 0.01 0.45 -0.75 4.13 3.57 2fq8A60 VAL 11 HB -0.69 0.21 0.30 -0.04 2.12 1.90 2fq8A60 VAL 11 HG13 -0.35 -0.03 -0.07 -0.04 0.97 0.48 2fq8A60 VAL 11 HG23 -1.22 -0.03 0.08 -0.04 0.95 -0.26 2fq8A60 ALA 12 H -0.35 0.47 -0.15 -0.55 8.40 7.82 2fq8A60 ALA 12 HA -0.20 -0.00 0.41 -0.75 4.34 3.80 2fq8A60 ALA 12 HB3 -0.21 0.04 0.12 -0.04 1.41 1.32 2fq8A60 GLU 13 H -0.16 0.37 -0.46 -0.55 8.60 7.80 2fq8A60 GLU 13 HA -0.10 0.03 0.42 -0.75 4.29 3.88 2fq8A60 GLU 13 HB2 -0.10 0.29 0.23 -0.04 2.09 2.46 2fq8A60 GLU 13 HB3 -0.08 -0.04 0.03 -0.04 1.99 1.86 2fq8A60 GLU 13 HG2 -0.06 -0.03 0.03 -0.04 2.34 2.24 2fq8A60 GLU 13 HG3 -0.08 0.01 0.00 -0.04 2.34 2.23 2fq8A60 LYS 14 H -0.15 0.39 -0.22 -0.55 8.42 7.88 2fq8A60 LYS 14 HA -0.13 0.02 0.47 -0.75 4.32 3.93 2fq8A60 LYS 14 HB2 -0.10 0.07 0.21 -0.04 1.87 2.00 2fq8A60 LYS 14 HB3 -0.13 0.07 0.15 -0.04 1.79 1.84 2fq8A60 LYS 14 HG2 -0.08 -0.02 0.09 -0.04 1.46 1.41 2fq8A60 LYS 14 HG3 -0.05 -0.01 0.04 -0.04 1.46 1.40 2fq8A60 LYS 14 HD2 -0.12 -0.02 -0.24 -0.04 1.69 1.27 2fq8A60 LYS 14 HD3 -0.06 -0.01 -0.01 -0.04 1.68 1.55 2fq8A60 LYS 14 HE2 -0.07 0.04 0.00 -0.04 2.99 2.93 2fq8A60 LYS 14 HE3 -0.06 -0.01 -0.07 -0.04 2.99 2.82 2fq8A60 LEU 15 H -0.23 0.48 -0.08 -0.55 8.37 8.00 2fq8A60 LEU 15 HA -0.42 0.00 0.39 -0.75 4.35 3.57 2fq8A60 LEU 15 HB2 -0.17 0.08 0.17 -0.04 1.64 1.68 2fq8A60 LEU 15 HB3 0.00 -0.01 -0.00 -0.04 1.64 1.59 2fq8A60 LEU 15 HG -0.11 -0.03 0.01 -0.04 1.64 1.47 2fq8A60 LEU 15 HD13 -0.08 0.02 -0.03 -0.04 0.93 0.80 2fq8A60 LEU 15 HD23 0.17 -0.01 0.01 -0.04 0.89 1.02 2fq8A60 LYS 16 H -0.37 0.32 -0.59 -0.55 8.42 7.23 2fq8A60 LYS 16 HA -0.37 -0.02 0.37 -0.75 4.32 3.55 2fq8A60 LYS 16 HB2 -0.13 0.28 0.24 -0.04 1.87 2.22 2fq8A60 LYS 16 HB3 -0.13 0.05 0.12 -0.04 1.79 1.79 2fq8A60 LYS 16 HG2 0.13 -0.02 0.06 -0.04 1.46 1.59 2fq8A60 LYS 16 HG3 0.03 -0.05 0.00 -0.04 1.46 1.40 2fq8A60 LYS 16 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 2fq8A60 LYS 16 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.58 2fq8A60 LYS 16 HE2 0.02 0.07 -0.17 -0.04 2.99 2.87 2fq8A60 LYS 16 HE3 0.05 -0.04 -0.03 -0.04 2.99 2.92 2fq8A60 GLU 17 H -0.27 0.43 -0.14 -0.55 8.60 8.07 2fq8A60 GLU 17 HA -0.10 -0.01 0.36 -0.75 4.29 3.79 2fq8A60 GLU 17 HB2 -0.16 0.13 0.28 -0.04 2.09 2.30 2fq8A60 GLU 17 HB3 -0.10 -0.03 0.03 -0.04 1.99 1.85 2fq8A60 GLU 17 HG2 -0.08 -0.02 0.05 -0.04 2.34 2.25 2fq8A60 GLU 17 HG3 -0.08 -0.04 0.05 -0.04 2.34 2.23 2fq8A60 ALA 18 H -0.28 0.47 -0.03 -0.55 8.40 8.01 2fq8A60 ALA 18 HA -0.08 -0.06 0.32 -0.75 4.34 3.76 2fq8A60 ALA 18 HB3 -0.24 0.02 0.09 -0.04 1.41 1.23 2fq8A60 PHE 19 H -0.78 0.44 -0.35 -0.55 8.34 7.10 2fq8A60 PHE 19 HA -0.02 -0.09 0.15 -0.75 4.62 3.91 2fq8A60 PHE 19 HB2 -0.02 0.25 0.08 -0.04 3.15 3.42 2fq8A60 PHE 19 HB3 -0.02 -0.13 0.09 -0.04 3.06 2.96 2fq8A60 PHE 19 HD2 -0.02 -0.08 0.04 -0.04 7.28 7.17 2fq8A60 PHE 19 HE2 -0.04 -0.11 -0.08 -0.04 7.38 7.11 2fq8A60 PHE 19 HZ -0.05 -0.13 -0.10 -0.04 7.32 7.00