============================================================================= 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 -3.411 12.319 2.088 -99.200 -91.000 TRP6 2 1.020 -3.574 10.556 3.695 -99.200 -91.000 PHE 6 1.000 -4.568 5.300 4.355 -99.200 -91.000 TYR 7 0.840 -6.537 4.158 -3.661 -99.200 -91.000 PHE 18 1.000 -4.570 -9.201 0.387 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A28 ASP 2 H 0.15 0.23 0.14 -0.55 8.40 8.37 2fq8A28 ASP 2 HA 0.03 -0.02 0.24 -0.75 4.63 4.13 2fq8A28 ASP 2 HB2 0.05 0.04 0.02 -0.04 2.71 2.78 2fq8A28 ASP 2 HB3 0.07 0.06 0.07 -0.04 2.70 2.85 2fq8A28 TRP 3 H 0.37 0.21 0.12 -0.55 7.97 8.13 2fq8A28 TRP 3 HA 0.04 0.13 0.39 -0.75 4.62 4.43 2fq8A28 TRP 3 HB2 0.02 0.08 0.10 -0.04 3.23 3.38 2fq8A28 TRP 3 HB3 0.02 0.01 0.16 -0.04 3.23 3.39 2fq8A28 TRP 3 HD1 0.03 -0.02 0.06 -0.04 7.22 7.25 2fq8A28 TRP 3 HE1 0.04 0.04 -0.02 -0.04 10.20 10.22 2fq8A28 TRP 3 HE3 -0.02 0.02 -0.02 -0.04 7.59 7.53 2fq8A28 TRP 3 HZ2 0.08 0.04 -0.03 -0.04 7.44 7.48 2fq8A28 TRP 3 HZ3 -0.32 0.05 -0.01 -0.04 7.13 6.81 2fq8A28 TRP 3 HH2 -0.44 0.05 -0.01 -0.04 7.19 6.76 2fq8A28 LEU 4 H -0.55 0.11 -0.38 -0.55 8.37 7.01 2fq8A28 LEU 4 HA -1.89 0.13 0.55 -0.75 4.35 2.39 2fq8A28 LEU 4 HB2 -0.13 -0.01 0.10 -0.04 1.64 1.56 2fq8A28 LEU 4 HB3 -0.16 0.07 0.00 -0.04 1.64 1.51 2fq8A28 LEU 4 HG -0.05 0.01 0.01 -0.04 1.64 1.57 2fq8A28 LEU 4 HD13 0.37 0.02 -0.00 -0.04 0.93 1.27 2fq8A28 LEU 4 HD23 -0.16 0.00 -0.04 -0.04 0.89 0.65 2fq8A28 LYS 5 H -0.17 0.11 -0.09 -0.55 8.42 7.72 2fq8A28 LYS 5 HA 0.05 0.05 0.36 -0.75 4.32 4.03 2fq8A28 LYS 5 HB2 -0.04 -0.01 0.18 -0.04 1.87 1.96 2fq8A28 LYS 5 HB3 -0.04 0.06 0.02 -0.04 1.79 1.79 2fq8A28 LYS 5 HG2 0.02 -0.01 0.08 -0.04 1.46 1.51 2fq8A28 LYS 5 HG3 -0.00 -0.00 0.07 -0.04 1.46 1.49 2fq8A28 LYS 5 HD2 -0.03 0.02 0.03 -0.04 1.69 1.66 2fq8A28 LYS 5 HD3 -0.07 0.01 0.04 -0.04 1.68 1.62 2fq8A28 LYS 5 HE2 -0.02 0.00 0.02 -0.04 2.99 2.95 2fq8A28 LYS 5 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 2fq8A28 ALA 6 H -0.22 0.17 -1.03 -0.55 8.40 6.76 2fq8A28 ALA 6 HA -0.04 0.02 0.40 -0.75 4.34 3.96 2fq8A28 ALA 6 HB3 -0.05 0.02 0.14 -0.04 1.41 1.48 2fq8A28 PHE 7 H -0.58 0.32 0.20 -0.55 8.34 7.73 2fq8A28 PHE 7 HA -0.20 0.03 0.48 -0.75 4.62 4.18 2fq8A28 PHE 7 HB2 -1.28 0.02 0.16 -0.04 3.15 2.01 2fq8A28 PHE 7 HB3 -0.94 -0.01 0.16 -0.04 3.06 2.23 2fq8A28 PHE 7 HD2 -0.07 -0.02 0.06 -0.04 7.28 7.21 2fq8A28 PHE 7 HE2 0.04 0.01 -0.01 -0.04 7.38 7.38 2fq8A28 PHE 7 HZ 0.03 0.02 0.01 -0.04 7.32 7.34 2fq8A28 TYR 8 H -0.12 0.53 -0.56 -0.55 8.29 7.59 2fq8A28 TYR 8 HA -0.34 0.05 0.44 -0.75 4.56 3.95 2fq8A28 TYR 8 HB2 -0.20 0.09 0.11 -0.04 3.06 3.01 2fq8A28 TYR 8 HB3 -0.14 0.03 0.15 -0.04 2.98 2.98 2fq8A28 TYR 8 HD2 -0.14 -0.05 -0.05 -0.04 7.15 6.88 2fq8A28 TYR 8 HE2 -0.07 0.00 -0.03 -0.04 6.85 6.71 2fq8A28 ASP 9 H 0.03 0.47 0.06 -0.55 8.40 8.41 2fq8A28 ASP 9 HA -0.00 0.03 0.40 -0.75 4.63 4.30 2fq8A28 ASP 9 HB2 -0.03 0.01 0.15 -0.04 2.71 2.79 2fq8A28 ASP 9 HB3 -0.01 0.10 0.16 -0.04 2.70 2.91 2fq8A28 LYS 10 H -0.00 0.34 -0.47 -0.55 8.42 7.73 2fq8A28 LYS 10 HA 0.03 0.04 0.44 -0.75 4.32 4.07 2fq8A28 LYS 10 HB2 0.09 0.20 0.15 -0.04 1.87 2.27 2fq8A28 LYS 10 HB3 0.23 0.07 0.08 -0.04 1.79 2.13 2fq8A28 LYS 10 HG2 0.08 -0.05 0.12 -0.04 1.46 1.57 2fq8A28 LYS 10 HG3 0.09 -0.00 0.04 -0.04 1.46 1.55 2fq8A28 LYS 10 HD2 0.13 -0.01 -0.00 -0.04 1.69 1.77 2fq8A28 LYS 10 HD3 0.36 0.01 -0.01 -0.04 1.68 2.00 2fq8A28 LYS 10 HE2 0.28 0.00 -0.04 -0.04 2.99 3.19 2fq8A28 LYS 10 HE3 0.17 -0.01 -0.19 -0.04 2.99 2.92 2fq8A28 VAL 11 H -0.16 0.43 -0.35 -0.55 8.24 7.61 2fq8A28 VAL 11 HA -0.10 0.01 0.52 -0.75 4.13 3.82 2fq8A28 VAL 11 HB -0.69 0.35 0.31 -0.04 2.12 2.05 2fq8A28 VAL 11 HG13 -0.14 -0.01 0.01 -0.04 0.97 0.78 2fq8A28 VAL 11 HG23 -0.36 -0.03 0.07 -0.04 0.95 0.59 2fq8A28 ALA 12 H -0.03 0.47 -0.13 -0.55 8.40 8.17 2fq8A28 ALA 12 HA 0.03 0.03 0.41 -0.75 4.34 4.06 2fq8A28 ALA 12 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 2fq8A28 GLU 13 H -0.02 0.26 -0.59 -0.55 8.60 7.70 2fq8A28 GLU 13 HA -0.03 0.06 0.47 -0.75 4.29 4.04 2fq8A28 GLU 13 HB2 -0.00 0.08 0.14 -0.04 2.09 2.26 2fq8A28 GLU 13 HB3 -0.00 0.19 0.23 -0.04 1.99 2.36 2fq8A28 GLU 13 HG2 -0.01 -0.01 -0.10 -0.04 2.34 2.18 2fq8A28 GLU 13 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.26 2fq8A28 LYS 14 H -0.04 0.44 -0.03 -0.55 8.42 8.24 2fq8A28 LYS 14 HA -0.08 0.04 0.46 -0.75 4.32 3.99 2fq8A28 LYS 14 HB2 -0.01 0.09 0.21 -0.04 1.87 2.12 2fq8A28 LYS 14 HB3 -0.04 0.06 0.11 -0.04 1.79 1.88 2fq8A28 LYS 14 HG2 -0.05 -0.03 0.08 -0.04 1.46 1.41 2fq8A28 LYS 14 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.47 2fq8A28 LYS 14 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2fq8A28 LYS 14 HD3 0.02 0.02 0.03 -0.04 1.68 1.70 2fq8A28 LYS 14 HE2 -0.03 0.02 -0.10 -0.04 2.99 2.84 2fq8A28 LYS 14 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2fq8A28 LEU 15 H -0.12 0.48 -0.19 -0.55 8.37 7.99 2fq8A28 LEU 15 HA -0.36 0.01 0.38 -0.75 4.35 3.62 2fq8A28 LEU 15 HB2 -0.04 0.23 0.18 -0.04 1.64 1.97 2fq8A28 LEU 15 HB3 0.13 0.01 -0.05 -0.04 1.64 1.69 2fq8A28 LEU 15 HG 0.01 -0.02 0.05 -0.04 1.64 1.64 2fq8A28 LEU 15 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.88 2fq8A28 LEU 15 HD23 0.23 -0.01 -0.01 -0.04 0.89 1.06 2fq8A28 LYS 16 H -0.27 0.22 -0.69 -0.55 8.42 7.12 2fq8A28 LYS 16 HA -0.24 -0.03 0.37 -0.75 4.32 3.67 2fq8A28 LYS 16 HB2 -0.08 0.19 0.36 -0.04 1.87 2.30 2fq8A28 LYS 16 HB3 -0.05 -0.05 0.03 -0.04 1.79 1.67 2fq8A28 LYS 16 HG2 0.20 -0.06 0.07 -0.04 1.46 1.62 2fq8A28 LYS 16 HG3 0.10 0.08 0.07 -0.04 1.46 1.66 2fq8A28 LYS 16 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.67 2fq8A28 LYS 16 HD3 0.06 -0.06 0.00 -0.04 1.68 1.64 2fq8A28 LYS 16 HE2 0.01 0.11 -0.12 -0.04 2.99 2.95 2fq8A28 LYS 16 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.90 2fq8A28 GLU 17 H -0.23 0.40 -0.16 -0.55 8.60 8.06 2fq8A28 GLU 17 HA -0.09 -0.00 0.37 -0.75 4.29 3.82 2fq8A28 GLU 17 HB2 -0.13 0.06 0.23 -0.04 2.09 2.21 2fq8A28 GLU 17 HB3 -0.07 -0.04 0.04 -0.04 1.99 1.87 2fq8A28 GLU 17 HG2 -0.09 0.30 0.15 -0.04 2.34 2.66 2fq8A28 GLU 17 HG3 -0.05 -0.08 0.04 -0.04 2.34 2.21 2fq8A28 ALA 18 H -0.27 0.47 -0.04 -0.55 8.40 8.00 2fq8A28 ALA 18 HA -0.08 -0.06 0.32 -0.75 4.34 3.77 2fq8A28 ALA 18 HB3 -0.23 0.02 0.10 -0.04 1.41 1.25 2fq8A28 PHE 19 H -0.86 0.41 -0.31 -0.55 8.34 7.02 2fq8A28 PHE 19 HA 0.00 -0.08 0.15 -0.75 4.62 3.93 2fq8A28 PHE 19 HB2 -0.00 0.20 0.06 -0.04 3.15 3.37 2fq8A28 PHE 19 HB3 -0.00 -0.12 0.08 -0.04 3.06 2.98 2fq8A28 PHE 19 HD2 -0.00 -0.08 0.05 -0.04 7.28 7.21 2fq8A28 PHE 19 HE2 -0.00 -0.11 -0.09 -0.04 7.38 7.14 2fq8A28 PHE 19 HZ -0.01 -0.13 -0.12 -0.04 7.32 7.02