============================================================================= 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 -3.466 12.240 2.134 -99.200 -91.000 TRP6 2 1.020 -4.026 10.396 3.546 -99.200 -91.000 PHE 6 1.000 -6.012 5.277 3.512 -99.200 -91.000 TYR 7 0.840 -6.774 3.889 -4.073 -99.200 -91.000 PHE 18 1.000 -4.669 -9.395 0.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A27 ASP 2 H 0.13 0.22 0.14 -0.55 8.40 8.34 2fq8A27 ASP 2 HA -0.01 -0.02 0.24 -0.75 4.63 4.09 2fq8A27 ASP 2 HB2 0.03 0.04 0.02 -0.04 2.71 2.76 2fq8A27 ASP 2 HB3 0.05 0.06 0.07 -0.04 2.70 2.84 2fq8A27 TRP 3 H 0.36 0.21 0.12 -0.55 7.97 8.11 2fq8A27 TRP 3 HA 0.05 0.13 0.38 -0.75 4.62 4.43 2fq8A27 TRP 3 HB2 0.05 0.08 0.10 -0.04 3.23 3.42 2fq8A27 TRP 3 HB3 0.03 0.01 0.16 -0.04 3.23 3.39 2fq8A27 TRP 3 HD1 0.02 -0.02 0.05 -0.04 7.22 7.22 2fq8A27 TRP 3 HE1 -0.01 0.04 -0.03 -0.04 10.20 10.17 2fq8A27 TRP 3 HE3 0.11 0.03 -0.03 -0.04 7.59 7.66 2fq8A27 TRP 3 HZ2 -0.14 0.03 -0.02 -0.04 7.44 7.27 2fq8A27 TRP 3 HZ3 0.32 0.05 -0.01 -0.04 7.13 7.45 2fq8A27 TRP 3 HH2 -0.10 0.05 -0.01 -0.04 7.19 7.10 2fq8A27 LEU 4 H -0.59 0.11 -0.42 -0.55 8.37 6.92 2fq8A27 LEU 4 HA -1.93 0.13 0.52 -0.75 4.35 2.31 2fq8A27 LEU 4 HB2 -0.23 -0.01 0.11 -0.04 1.64 1.47 2fq8A27 LEU 4 HB3 -0.26 0.07 0.00 -0.04 1.64 1.42 2fq8A27 LEU 4 HG -0.23 0.01 0.02 -0.04 1.64 1.39 2fq8A27 LEU 4 HD13 0.33 0.02 0.01 -0.04 0.93 1.24 2fq8A27 LEU 4 HD23 -0.12 0.01 -0.01 -0.04 0.89 0.72 2fq8A27 LYS 5 H -0.24 0.11 -0.09 -0.55 8.42 7.65 2fq8A27 LYS 5 HA -0.14 0.03 0.36 -0.75 4.32 3.83 2fq8A27 LYS 5 HB2 -0.10 -0.01 0.14 -0.04 1.87 1.86 2fq8A27 LYS 5 HB3 -0.09 0.15 0.14 -0.04 1.79 1.95 2fq8A27 LYS 5 HG2 -0.04 0.02 0.00 -0.04 1.46 1.40 2fq8A27 LYS 5 HG3 -0.04 0.01 -0.13 -0.04 1.46 1.26 2fq8A27 LYS 5 HD2 -0.04 -0.03 0.10 -0.04 1.69 1.67 2fq8A27 LYS 5 HD3 -0.12 -0.02 0.08 -0.04 1.68 1.59 2fq8A27 LYS 5 HE2 -0.04 0.01 0.02 -0.04 2.99 2.94 2fq8A27 LYS 5 HE3 -0.03 0.02 0.02 -0.04 2.99 2.96 2fq8A27 ALA 6 H -0.25 0.16 -1.09 -0.55 8.40 6.67 2fq8A27 ALA 6 HA -0.06 0.01 0.40 -0.75 4.34 3.94 2fq8A27 ALA 6 HB3 -0.03 -0.00 0.14 -0.04 1.41 1.48 2fq8A27 PHE 7 H -0.57 0.32 0.19 -0.55 8.34 7.73 2fq8A27 PHE 7 HA -0.17 0.03 0.46 -0.75 4.62 4.20 2fq8A27 PHE 7 HB2 -1.33 0.00 0.15 -0.04 3.15 1.93 2fq8A27 PHE 7 HB3 -0.79 0.00 0.20 -0.04 3.06 2.44 2fq8A27 PHE 7 HD2 0.17 0.01 -0.25 -0.04 7.28 7.16 2fq8A27 PHE 7 HE2 0.06 0.01 -0.01 -0.04 7.38 7.40 2fq8A27 PHE 7 HZ 0.05 0.02 0.00 -0.04 7.32 7.34 2fq8A27 TYR 8 H 0.07 0.59 -0.30 -0.55 8.29 8.11 2fq8A27 TYR 8 HA 0.07 0.06 0.43 -0.75 4.56 4.37 2fq8A27 TYR 8 HB2 -0.07 0.08 0.11 -0.04 3.06 3.14 2fq8A27 TYR 8 HB3 -0.05 -0.00 0.17 -0.04 2.98 3.05 2fq8A27 TYR 8 HD2 0.01 -0.00 -0.05 -0.04 7.15 7.07 2fq8A27 TYR 8 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 2fq8A27 ASP 9 H 0.09 0.47 0.07 -0.55 8.40 8.48 2fq8A27 ASP 9 HA -0.01 0.02 0.39 -0.75 4.63 4.28 2fq8A27 ASP 9 HB2 0.03 0.00 0.15 -0.04 2.71 2.85 2fq8A27 ASP 9 HB3 -0.01 0.10 0.15 -0.04 2.70 2.90 2fq8A27 LYS 10 H -0.11 0.37 -0.56 -0.55 8.42 7.57 2fq8A27 LYS 10 HA -0.11 0.01 0.44 -0.75 4.32 3.91 2fq8A27 LYS 10 HB2 -0.10 0.04 0.14 -0.04 1.87 1.91 2fq8A27 LYS 10 HB3 -0.27 0.04 0.19 -0.04 1.79 1.72 2fq8A27 LYS 10 HG2 -0.26 -0.00 -0.07 -0.04 1.46 1.08 2fq8A27 LYS 10 HG3 -0.15 -0.08 0.09 -0.04 1.46 1.28 2fq8A27 LYS 10 HD2 -0.05 -0.02 0.02 -0.04 1.69 1.60 2fq8A27 LYS 10 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.62 2fq8A27 LYS 10 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.96 2fq8A27 LYS 10 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.88 2fq8A27 VAL 11 H -0.29 0.48 -0.32 -0.55 8.24 7.56 2fq8A27 VAL 11 HA -0.31 0.02 0.58 -0.75 4.13 3.67 2fq8A27 VAL 11 HB -0.50 0.39 0.33 -0.04 2.12 2.29 2fq8A27 VAL 11 HG13 -0.26 -0.02 0.02 -0.04 0.97 0.67 2fq8A27 VAL 11 HG23 -0.18 -0.03 0.06 -0.04 0.95 0.76 2fq8A27 ALA 12 H -0.16 0.49 -0.04 -0.55 8.40 8.14 2fq8A27 ALA 12 HA -0.06 0.04 0.43 -0.75 4.34 4.00 2fq8A27 ALA 12 HB3 -0.06 0.03 0.08 -0.04 1.41 1.42 2fq8A27 GLU 13 H -0.11 0.33 -0.46 -0.55 8.60 7.80 2fq8A27 GLU 13 HA -0.07 0.06 0.48 -0.75 4.29 4.00 2fq8A27 GLU 13 HB2 -0.06 0.04 0.11 -0.04 2.09 2.14 2fq8A27 GLU 13 HB3 -0.10 0.12 0.20 -0.04 1.99 2.17 2fq8A27 GLU 13 HG2 -0.08 0.01 -0.21 -0.04 2.34 2.01 2fq8A27 GLU 13 HG3 -0.06 -0.04 0.02 -0.04 2.34 2.22 2fq8A27 LYS 14 H -0.15 0.43 -0.12 -0.55 8.42 8.02 2fq8A27 LYS 14 HA -0.14 0.04 0.47 -0.75 4.32 3.93 2fq8A27 LYS 14 HB2 -0.13 0.05 0.18 -0.04 1.87 1.93 2fq8A27 LYS 14 HB3 -0.16 0.09 0.22 -0.04 1.79 1.90 2fq8A27 LYS 14 HG2 -0.12 0.00 -0.06 -0.04 1.46 1.25 2fq8A27 LYS 14 HG3 -0.13 -0.05 0.03 -0.04 1.46 1.27 2fq8A27 LYS 14 HD2 -0.09 0.02 0.05 -0.04 1.69 1.62 2fq8A27 LYS 14 HD3 -0.08 -0.01 0.02 -0.04 1.68 1.57 2fq8A27 LYS 14 HE2 -0.07 -0.01 0.02 -0.04 2.99 2.89 2fq8A27 LYS 14 HE3 -0.06 -0.00 0.03 -0.04 2.99 2.91 2fq8A27 LEU 15 H -0.21 0.49 -0.14 -0.55 8.37 7.96 2fq8A27 LEU 15 HA -0.50 0.02 0.41 -0.75 4.35 3.52 2fq8A27 LEU 15 HB2 -0.12 0.07 0.10 -0.04 1.64 1.65 2fq8A27 LEU 15 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.59 2fq8A27 LEU 15 HG -0.14 -0.08 0.05 -0.04 1.64 1.43 2fq8A27 LEU 15 HD13 -0.05 -0.03 -0.03 -0.04 0.93 0.78 2fq8A27 LEU 15 HD23 0.03 -0.01 0.01 -0.04 0.89 0.87 2fq8A27 LYS 16 H -0.31 0.19 -0.71 -0.55 8.42 7.04 2fq8A27 LYS 16 HA -0.09 -0.01 0.38 -0.75 4.32 3.84 2fq8A27 LYS 16 HB2 -0.02 0.09 0.18 -0.04 1.87 2.09 2fq8A27 LYS 16 HB3 -0.12 0.16 0.27 -0.04 1.79 2.07 2fq8A27 LYS 16 HG2 -0.03 0.02 -0.31 -0.04 1.46 1.10 2fq8A27 LYS 16 HG3 0.06 -0.06 0.01 -0.04 1.46 1.43 2fq8A27 LYS 16 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.65 2fq8A27 LYS 16 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.58 2fq8A27 LYS 16 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 2fq8A27 LYS 16 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.97 2fq8A27 GLU 17 H -0.23 0.41 -0.15 -0.55 8.60 8.08 2fq8A27 GLU 17 HA -0.08 0.01 0.38 -0.75 4.29 3.84 2fq8A27 GLU 17 HB2 -0.15 0.07 0.23 -0.04 2.09 2.20 2fq8A27 GLU 17 HB3 -0.09 -0.03 0.02 -0.04 1.99 1.85 2fq8A27 GLU 17 HG2 -0.08 -0.02 0.05 -0.04 2.34 2.25 2fq8A27 GLU 17 HG3 -0.08 -0.03 0.05 -0.04 2.34 2.24 2fq8A27 ALA 18 H -0.28 0.47 -0.03 -0.55 8.40 8.00 2fq8A27 ALA 18 HA -0.10 -0.06 0.32 -0.75 4.34 3.74 2fq8A27 ALA 18 HB3 -0.26 0.01 0.10 -0.04 1.41 1.22 2fq8A27 PHE 19 H -0.87 0.43 -0.32 -0.55 8.34 7.03 2fq8A27 PHE 19 HA -0.01 -0.08 0.15 -0.75 4.62 3.92 2fq8A27 PHE 19 HB2 -0.01 0.22 0.04 -0.04 3.15 3.36 2fq8A27 PHE 19 HB3 -0.01 -0.12 0.08 -0.04 3.06 2.97 2fq8A27 PHE 19 HD2 -0.02 -0.07 0.05 -0.04 7.28 7.20 2fq8A27 PHE 19 HE2 -0.02 -0.11 -0.10 -0.04 7.38 7.11 2fq8A27 PHE 19 HZ -0.03 -0.12 -0.08 -0.04 7.32 7.04