============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 11 1.040 -12.633 16.400 53.652 -99.200 -91.000 TRP6 11 1.020 -10.544 17.283 52.985 -99.200 -91.000 TYR 12 0.840 -8.966 20.842 55.698 -99.200 -91.000 PHE 15 1.000 -7.579 14.839 55.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dvaY1 ALA 1 HA 0.04 -0.00 0.19 -0.75 4.34 3.81 1dvaY1 ALA 1 HB3 0.03 -0.01 0.02 -0.04 1.41 1.41 1dvaY1 LEU 2 H 0.07 0.13 0.10 -0.55 8.37 8.12 1dvaY1 LEU 2 HA 0.02 0.13 0.47 -0.75 4.35 4.21 1dvaY1 LEU 2 HB2 0.15 0.02 0.12 -0.04 1.64 1.88 1dvaY1 LEU 2 HB3 -0.03 0.00 0.01 -0.04 1.64 1.59 1dvaY1 LEU 2 HG 0.06 0.01 0.05 -0.04 1.64 1.73 1dvaY1 LEU 2 HD13 -0.15 -0.00 0.01 -0.04 0.93 0.75 1dvaY1 LEU 2 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 1dvaY1 CYS 3 H 0.10 0.09 -0.14 -0.55 8.50 8.00 1dvaY1 CYS 3 HA 0.11 0.07 0.16 -0.75 4.58 4.17 1dvaY1 CYS 3 HB2 0.11 0.09 -0.04 -0.04 2.97 3.09 1dvaY1 CYS 3 HB3 0.06 -0.03 -0.02 -0.04 2.97 2.95 1dvaY1 ASP 4 H 0.04 0.12 -0.55 -0.55 8.40 7.47 1dvaY1 ASP 4 HA 0.02 -0.03 0.23 -0.75 4.63 4.10 1dvaY1 ASP 4 HB2 0.02 0.29 0.02 -0.04 2.71 2.99 1dvaY1 ASP 4 HB3 0.02 -0.06 0.01 -0.04 2.70 2.62 1dvaY1 ASP 5 H 0.03 0.53 -0.51 -0.55 8.40 7.90 1dvaY1 ASP 5 HA 0.01 0.11 0.68 -0.75 4.63 4.68 1dvaY1 ASP 5 HB2 0.00 0.00 0.04 -0.04 2.71 2.72 1dvaY1 ASP 5 HB3 0.00 0.12 0.12 -0.04 2.70 2.90 1dvaY1 PRO 6 HA 0.02 0.12 0.39 -0.51 4.44 4.47 1dvaY1 PRO 6 HB2 0.01 -0.02 0.03 -0.04 2.28 2.26 1dvaY1 PRO 6 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 1dvaY1 PRO 6 HG2 0.01 -0.01 0.11 -0.04 2.03 2.10 1dvaY1 PRO 6 HG3 0.01 0.08 0.13 -0.04 2.03 2.21 1dvaY1 PRO 6 HD2 0.01 0.01 0.22 -0.04 3.68 3.87 1dvaY1 PRO 6 HD3 0.01 0.38 0.42 -0.04 3.65 4.42 1dvaY1 ARG 7 H 0.00 0.09 -0.30 -0.55 8.46 7.70 1dvaY1 ARG 7 HA 0.01 0.20 0.66 -0.75 4.34 4.45 1dvaY1 ARG 7 HB2 -0.00 -0.01 0.14 -0.04 1.90 1.99 1dvaY1 ARG 7 HB3 0.00 -0.03 0.03 -0.04 1.80 1.77 1dvaY1 ARG 7 HG2 -0.01 0.04 -0.14 -0.04 1.67 1.52 1dvaY1 ARG 7 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 1dvaY1 ARG 7 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.17 1dvaY1 ARG 7 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 1dvaY1 VAL 8 H 0.02 0.39 -0.66 -0.55 8.24 7.44 1dvaY1 VAL 8 HA -0.01 0.19 1.17 -0.75 4.13 4.73 1dvaY1 VAL 8 HB 0.05 0.15 -0.11 -0.04 2.12 2.17 1dvaY1 VAL 8 HG13 -0.05 0.03 -0.07 -0.04 0.97 0.84 1dvaY1 VAL 8 HG23 -0.03 -0.01 -0.14 -0.04 0.95 0.73 1dvaY1 ASP 9 H 0.05 0.12 0.14 -0.55 8.40 8.17 1dvaY1 ASP 9 HA 0.11 0.07 0.39 -0.75 4.63 4.45 1dvaY1 ASP 9 HB2 0.12 0.09 0.15 -0.04 2.71 3.04 1dvaY1 ASP 9 HB3 0.44 -0.01 0.14 -0.04 2.70 3.22 1dvaY1 ARG 10 H 0.15 0.16 0.23 -0.55 8.46 8.44 1dvaY1 ARG 10 HA 0.16 0.21 0.40 -0.75 4.34 4.37 1dvaY1 ARG 10 HB2 0.11 -0.03 0.11 -0.04 1.90 2.05 1dvaY1 ARG 10 HB3 0.09 0.00 0.15 -0.04 1.80 1.99 1dvaY1 ARG 10 HG2 0.08 0.07 0.13 -0.04 1.67 1.92 1dvaY1 ARG 10 HG3 0.06 -0.02 0.07 -0.04 1.67 1.74 1dvaY1 ARG 10 HD2 0.05 0.06 0.03 -0.04 3.22 3.32 1dvaY1 ARG 10 HD3 0.05 -0.06 0.03 -0.04 3.22 3.21 1dvaY1 TRP 11 H 0.43 0.05 -0.52 -0.55 7.97 7.38 1dvaY1 TRP 11 HA -0.01 0.09 0.39 -0.75 4.62 4.35 1dvaY1 TRP 11 HB2 0.05 0.01 0.06 -0.04 3.23 3.31 1dvaY1 TRP 11 HB3 0.12 0.01 -0.02 -0.04 3.23 3.29 1dvaY1 TRP 11 HD1 -0.02 0.01 0.03 -0.04 7.22 7.20 1dvaY1 TRP 11 HE1 0.00 0.02 0.00 -0.04 10.20 10.19 1dvaY1 TRP 11 HE3 -0.89 0.00 -0.29 -0.04 7.59 6.37 1dvaY1 TRP 11 HZ2 0.07 0.02 -0.02 -0.04 7.44 7.46 1dvaY1 TRP 11 HZ3 -0.95 0.02 -0.06 -0.04 7.13 6.10 1dvaY1 TRP 11 HH2 -0.11 0.02 -0.03 -0.04 7.19 7.03 1dvaY1 TYR 12 H 0.57 0.45 -0.46 -0.55 8.29 8.30 1dvaY1 TYR 12 HA 0.43 0.11 0.44 -0.75 4.56 4.78 1dvaY1 TYR 12 HB2 0.22 0.29 -0.01 -0.04 3.06 3.51 1dvaY1 TYR 12 HB3 0.18 -0.09 0.04 -0.04 2.98 3.06 1dvaY1 TYR 12 HD2 0.26 -0.02 -0.00 -0.04 7.15 7.34 1dvaY1 TYR 12 HE2 0.13 -0.00 -0.01 -0.04 6.85 6.92 1dvaY1 CYS 13 H 0.07 0.35 -0.70 -0.55 8.50 7.68 1dvaY1 CYS 13 HA 0.07 0.09 0.72 -0.75 4.58 4.71 1dvaY1 CYS 13 HB2 0.01 0.20 0.11 -0.04 2.97 3.24 1dvaY1 CYS 13 HB3 -0.00 -0.04 0.05 -0.04 2.97 2.93 1dvaY1 GLN 14 H -0.41 0.28 -0.07 -0.55 8.47 7.74 1dvaY1 GLN 14 HA -0.30 0.08 0.38 -0.75 4.36 3.77 1dvaY1 GLN 14 HB2 -0.51 -0.01 0.12 -0.04 2.15 1.71 1dvaY1 GLN 14 HB3 -0.64 -0.00 0.15 -0.04 2.02 1.49 1dvaY1 GLN 14 HG2 -3.07 0.01 -0.10 -0.04 2.40 -0.80 1dvaY1 GLN 14 HG3 -1.41 0.01 -0.34 -0.04 2.39 0.60 1dvaY1 GLN 14 HE21 -0.40 -0.03 -0.01 -0.04 6.97 6.49 1dvaY1 GLN 14 HE22 -0.52 0.01 -0.03 -0.04 7.69 7.11 1dvaY1 PHE 15 H -0.17 0.07 -0.80 -0.55 8.34 6.89 1dvaY1 PHE 15 HA -0.14 0.27 0.85 -0.75 4.62 4.86 1dvaY1 PHE 15 HB2 -0.11 0.01 0.01 -0.04 3.15 3.02 1dvaY1 PHE 15 HB3 -0.13 0.00 0.13 -0.04 3.06 3.02 1dvaY1 PHE 15 HD2 -0.28 0.06 -0.09 -0.04 7.28 6.93 1dvaY1 PHE 15 HE2 -1.03 0.01 -0.06 -0.04 7.38 6.26 1dvaY1 PHE 15 HZ -2.13 -0.03 -0.04 -0.04 7.32 5.08 1dvaY1 VAL 16 H -0.02 0.47 -0.38 -0.55 8.24 7.75 1dvaY1 VAL 16 HA 0.05 0.18 0.95 -0.75 4.13 4.56 1dvaY1 VAL 16 HB 0.01 -0.30 0.21 -0.04 2.12 2.00 1dvaY1 VAL 16 HG13 0.03 -0.02 -0.04 -0.04 0.97 0.91 1dvaY1 VAL 16 HG23 0.05 0.15 0.13 -0.04 0.95 1.24 1dvaY1 GLU 17 H -0.01 0.09 0.04 -0.55 8.60 8.18 1dvaY1 GLU 17 HA -0.01 0.14 0.35 -0.75 4.29 4.02 1dvaY1 GLU 17 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.11 1dvaY1 GLU 17 HB3 -0.02 0.02 0.06 -0.04 1.99 2.02 1dvaY1 GLU 17 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 1dvaY1 GLU 17 HG3 -0.00 0.01 0.01 -0.04 2.34 2.31