============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 2 0.900 10.406 -6.819 2.231 -99.200 -91.000 TYR 3 0.840 5.131 -0.434 -4.417 -99.200 -91.000 TYR 12 0.840 22.727 -2.978 2.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0wA8 ARG 25 H 0.06 0.09 0.00 -0.55 8.46 8.06 1d0wA8 ARG 25 HA 0.07 0.01 0.23 -0.75 4.34 3.90 1d0wA8 ARG 25 HB2 -0.07 -0.09 0.12 -0.04 1.90 1.82 1d0wA8 ARG 25 HB3 -0.02 0.04 0.01 -0.04 1.80 1.79 1d0wA8 ARG 25 HG2 0.00 0.01 0.04 -0.04 1.67 1.69 1d0wA8 ARG 25 HG3 -0.01 0.01 0.04 -0.04 1.67 1.67 1d0wA8 ARG 25 HD2 -0.09 0.00 0.02 -0.04 3.22 3.11 1d0wA8 ARG 25 HD3 -0.05 0.01 0.01 -0.04 3.22 3.15 1d0wA8 HIS 26 H 0.07 0.19 0.00 -0.55 8.41 8.13 1d0wA8 HIS 26 HA 0.02 0.13 0.62 -0.75 4.63 4.64 1d0wA8 HIS 26 HB2 0.01 0.01 0.15 -0.04 3.26 3.39 1d0wA8 HIS 26 HB3 -0.01 0.07 0.13 -0.04 3.20 3.34 1d0wA8 HIS 26 HD2 0.00 -0.07 -0.45 -0.04 6.97 6.41 1d0wA8 HIS 26 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.71 1d0wA8 TYR 27 H 0.19 0.31 -0.62 -0.55 8.29 7.62 1d0wA8 TYR 27 HA 0.03 0.25 0.79 -0.75 4.56 4.88 1d0wA8 TYR 27 HB2 0.02 -0.04 -0.15 -0.04 3.06 2.85 1d0wA8 TYR 27 HB3 0.02 -0.01 -0.01 -0.04 2.98 2.94 1d0wA8 TYR 27 HD2 0.01 -0.01 -0.19 -0.04 7.15 6.91 1d0wA8 TYR 27 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 1d0wA8 LYS 28 H 0.18 0.11 0.12 -0.55 8.42 8.27 1d0wA8 LYS 28 HA 0.14 0.17 0.63 -0.75 4.32 4.50 1d0wA8 LYS 28 HB2 0.09 0.04 0.12 -0.04 1.87 2.08 1d0wA8 LYS 28 HB3 0.07 0.02 0.19 -0.04 1.79 2.02 1d0wA8 LYS 28 HG2 0.05 0.00 0.06 -0.04 1.46 1.53 1d0wA8 LYS 28 HG3 0.04 0.05 0.02 -0.04 1.46 1.52 1d0wA8 LYS 28 HD2 0.03 0.05 -0.07 -0.04 1.69 1.65 1d0wA8 LYS 28 HD3 0.03 -0.02 -0.64 -0.04 1.68 1.00 1d0wA8 LYS 28 HE2 0.02 -0.03 -0.07 -0.04 2.99 2.88 1d0wA8 LYS 28 HE3 0.02 0.05 -0.05 -0.04 2.99 2.96 1d0wA8 ASN 29 H 0.05 0.15 0.06 -0.55 8.53 8.25 1d0wA8 ASN 29 HA -0.01 0.06 0.23 -0.75 4.76 4.29 1d0wA8 ASN 29 HB2 -0.06 -0.02 -0.02 -0.04 2.88 2.74 1d0wA8 ASN 29 HB3 -0.10 0.08 0.11 -0.04 2.79 2.85 1d0wA8 ASN 29 HD21 -0.06 0.04 0.02 -0.04 7.03 6.99 1d0wA8 ASN 29 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 1d0wA8 LEU 30 H -0.01 0.45 -0.94 -0.55 8.37 7.32 1d0wA8 LEU 30 HA -0.05 0.16 0.58 -0.75 4.35 4.29 1d0wA8 LEU 30 HB2 -0.05 0.02 0.04 -0.04 1.64 1.62 1d0wA8 LEU 30 HB3 -0.06 0.02 -0.01 -0.04 1.64 1.55 1d0wA8 LEU 30 HG -0.04 -0.11 -0.58 -0.04 1.64 0.87 1d0wA8 LEU 30 HD13 -0.18 0.02 0.00 -0.04 0.93 0.73 1d0wA8 LEU 30 HD23 -0.06 0.05 -0.35 -0.04 0.89 0.49 1d0wA8 LEU 31 H -0.00 0.41 0.25 -0.55 8.37 8.49 1d0wA8 LEU 31 HA -0.00 0.06 0.42 -0.75 4.35 4.08 1d0wA8 LEU 31 HB2 0.02 0.07 0.16 -0.04 1.64 1.85 1d0wA8 LEU 31 HB3 0.01 -0.01 0.09 -0.04 1.64 1.69 1d0wA8 LEU 31 HG 0.02 0.02 0.20 -0.04 1.64 1.84 1d0wA8 LEU 31 HD13 0.04 -0.01 0.08 -0.04 0.93 1.00 1d0wA8 LEU 31 HD23 0.01 0.00 0.06 -0.04 0.89 0.92 1d0wA8 GLU 32 H -0.01 0.06 -0.77 -0.55 8.60 7.34 1d0wA8 GLU 32 HA 0.00 0.14 0.64 -0.75 4.29 4.31 1d0wA8 GLU 32 HB2 -0.01 -0.07 -0.08 -0.04 2.09 1.89 1d0wA8 GLU 32 HB3 -0.01 0.03 0.12 -0.04 1.99 2.08 1d0wA8 GLU 32 HG2 0.00 0.01 -0.03 -0.04 2.34 2.27 1d0wA8 GLU 32 HG3 0.00 0.04 -0.06 -0.04 2.34 2.29 1d0wA8 ARG 33 H -0.01 0.52 -0.54 -0.55 8.46 7.88 1d0wA8 ARG 33 HA -0.01 0.17 0.77 -0.75 4.34 4.51 1d0wA8 ARG 33 HB2 -0.01 0.18 0.12 -0.04 1.90 2.15 1d0wA8 ARG 33 HB3 0.00 -0.04 0.08 -0.04 1.80 1.81 1d0wA8 ARG 33 HG2 -0.05 0.03 0.05 -0.04 1.67 1.66 1d0wA8 ARG 33 HG3 -0.05 -0.09 0.11 -0.04 1.67 1.59 1d0wA8 ARG 33 HD2 -0.11 0.03 -0.01 -0.04 3.22 3.09 1d0wA8 ARG 33 HD3 -0.13 0.02 0.03 -0.04 3.22 3.09 1d0wA8 GLN 34 H 0.02 0.21 -0.08 -0.55 8.47 8.07 1d0wA8 GLN 34 HA 0.03 0.08 0.35 -0.75 4.36 4.07 1d0wA8 GLN 34 HB2 0.02 -0.01 0.03 -0.04 2.15 2.14 1d0wA8 GLN 34 HB3 0.02 0.03 -0.01 -0.04 2.02 2.02 1d0wA8 GLN 34 HG2 0.01 0.01 0.06 -0.04 2.40 2.44 1d0wA8 GLN 34 HG3 0.01 0.07 0.10 -0.04 2.39 2.52 1d0wA8 GLN 34 HE21 0.01 0.05 0.05 -0.04 6.97 7.03 1d0wA8 GLN 34 HE22 0.01 -0.01 0.02 -0.04 7.69 7.66 1d0wA8 ARG 35 H 0.05 0.07 -0.60 -0.55 8.46 7.42 1d0wA8 ARG 35 HA 0.05 0.01 0.28 -0.75 4.34 3.93 1d0wA8 ARG 35 HB2 0.12 -0.01 0.02 -0.04 1.90 1.99 1d0wA8 ARG 35 HB3 0.05 -0.03 0.01 -0.04 1.80 1.80 1d0wA8 ARG 35 HG2 0.07 -0.13 -0.16 -0.04 1.67 1.41 1d0wA8 ARG 35 HG3 0.19 0.02 -0.20 -0.04 1.67 1.63 1d0wA8 ARG 35 HD2 0.01 -0.02 0.05 -0.04 3.22 3.22 1d0wA8 ARG 35 HD3 -0.04 0.08 0.10 -0.04 3.22 3.33 1d0wA8 TYR 36 H 0.16 0.60 -0.73 -0.55 8.29 7.77 1d0wA8 TYR 36 HA -0.01 0.14 0.61 -0.75 4.56 4.55 1d0wA8 TYR 36 HB2 -0.02 0.05 0.04 -0.04 3.06 3.08 1d0wA8 TYR 36 HB3 -0.02 -0.04 0.06 -0.04 2.98 2.94 1d0wA8 TYR 36 HD2 -0.01 -0.02 -0.23 -0.04 7.15 6.85 1d0wA8 TYR 36 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.75