============================================================================= 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 10.514 -6.478 1.091 -99.200 -91.000 TYR 3 0.840 5.712 1.908 -3.185 -99.200 -91.000 TYR 12 0.840 18.739 0.141 6.086 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0wA6 ARG 25 H 0.04 0.08 0.02 -0.55 8.46 8.05 1d0wA6 ARG 25 HA 0.03 0.00 0.22 -0.75 4.34 3.83 1d0wA6 ARG 25 HB2 -0.08 0.03 0.05 -0.04 1.90 1.86 1d0wA6 ARG 25 HB3 -0.20 -0.08 0.07 -0.04 1.80 1.55 1d0wA6 ARG 25 HG2 -0.13 -0.00 -0.24 -0.04 1.67 1.26 1d0wA6 ARG 25 HG3 -0.06 0.01 -0.01 -0.04 1.67 1.57 1d0wA6 ARG 25 HD2 -0.60 -0.00 -0.04 -0.04 3.22 2.53 1d0wA6 ARG 25 HD3 -0.23 0.02 -0.04 -0.04 3.22 2.93 1d0wA6 HIS 26 H 0.02 0.14 -0.03 -0.55 8.41 8.00 1d0wA6 HIS 26 HA 0.00 0.15 0.75 -0.75 4.63 4.78 1d0wA6 HIS 26 HB2 -0.01 0.01 0.15 -0.04 3.26 3.37 1d0wA6 HIS 26 HB3 -0.03 0.06 0.04 -0.04 3.20 3.23 1d0wA6 HIS 26 HD2 -0.01 0.02 -0.02 -0.04 6.97 6.92 1d0wA6 HIS 26 HE1 -0.01 0.03 -0.08 -0.04 7.75 7.65 1d0wA6 TYR 27 H 0.18 0.24 -0.32 -0.55 8.29 7.85 1d0wA6 TYR 27 HA 0.02 0.26 0.81 -0.75 4.56 4.90 1d0wA6 TYR 27 HB2 0.01 0.02 -0.06 -0.04 3.06 2.99 1d0wA6 TYR 27 HB3 0.01 -0.10 0.13 -0.04 2.98 2.98 1d0wA6 TYR 27 HD2 0.00 -0.02 -0.12 -0.04 7.15 6.97 1d0wA6 TYR 27 HE2 0.00 0.02 -0.02 -0.04 6.85 6.81 1d0wA6 LYS 28 H 0.21 0.21 0.12 -0.55 8.42 8.40 1d0wA6 LYS 28 HA 0.12 0.11 0.41 -0.75 4.32 4.21 1d0wA6 LYS 28 HB2 0.06 0.05 0.14 -0.04 1.87 2.09 1d0wA6 LYS 28 HB3 0.05 -0.01 0.13 -0.04 1.79 1.91 1d0wA6 LYS 28 HG2 0.02 0.05 -0.03 -0.04 1.46 1.46 1d0wA6 LYS 28 HG3 0.01 0.02 -0.21 -0.04 1.46 1.25 1d0wA6 LYS 28 HD2 0.05 -0.04 0.06 -0.04 1.69 1.73 1d0wA6 LYS 28 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 1d0wA6 LYS 28 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1d0wA6 LYS 28 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 1d0wA6 ASN 29 H 0.04 0.05 -0.22 -0.55 8.53 7.86 1d0wA6 ASN 29 HA -0.11 0.15 0.24 -0.75 4.76 4.29 1d0wA6 ASN 29 HB2 -0.03 0.00 0.08 -0.04 2.88 2.89 1d0wA6 ASN 29 HB3 -0.11 -0.00 -0.10 -0.04 2.79 2.54 1d0wA6 ASN 29 HD21 -0.29 0.02 0.13 -0.04 7.03 6.85 1d0wA6 ASN 29 HD22 -0.40 0.04 0.01 -0.04 7.74 7.35 1d0wA6 LEU 30 H -0.01 0.21 -1.26 -0.55 8.37 6.76 1d0wA6 LEU 30 HA -0.07 0.16 0.69 -0.75 4.35 4.38 1d0wA6 LEU 30 HB2 -0.04 0.03 -0.03 -0.04 1.64 1.56 1d0wA6 LEU 30 HB3 -0.06 0.07 -0.04 -0.04 1.64 1.57 1d0wA6 LEU 30 HG -0.11 0.00 -0.15 -0.04 1.64 1.34 1d0wA6 LEU 30 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.77 1d0wA6 LEU 30 HD23 -0.19 -0.02 0.07 -0.04 0.89 0.71 1d0wA6 LEU 31 H -0.03 0.57 0.14 -0.55 8.37 8.51 1d0wA6 LEU 31 HA -0.02 0.02 0.41 -0.75 4.35 4.00 1d0wA6 LEU 31 HB2 0.03 0.03 0.20 -0.04 1.64 1.87 1d0wA6 LEU 31 HB3 0.02 0.00 0.02 -0.04 1.64 1.64 1d0wA6 LEU 31 HG -0.02 0.00 0.08 -0.04 1.64 1.66 1d0wA6 LEU 31 HD13 -0.06 -0.04 -0.05 -0.04 0.93 0.74 1d0wA6 LEU 31 HD23 0.09 -0.01 0.00 -0.04 0.89 0.93 1d0wA6 GLU 32 H -0.02 0.51 -0.39 -0.55 8.60 8.16 1d0wA6 GLU 32 HA 0.02 0.10 0.57 -0.75 4.29 4.23 1d0wA6 GLU 32 HB2 -0.03 0.08 -0.03 -0.04 2.09 2.06 1d0wA6 GLU 32 HB3 0.02 -0.01 0.09 -0.04 1.99 2.04 1d0wA6 GLU 32 HG2 0.03 0.01 -0.05 -0.04 2.34 2.29 1d0wA6 GLU 32 HG3 0.02 -0.07 -0.19 -0.04 2.34 2.05 1d0wA6 ARG 33 H -0.02 0.62 -0.50 -0.55 8.46 8.00 1d0wA6 ARG 33 HA -0.02 0.17 0.71 -0.75 4.34 4.45 1d0wA6 ARG 33 HB2 -0.03 -0.04 0.07 -0.04 1.90 1.85 1d0wA6 ARG 33 HB3 -0.09 0.25 0.16 -0.04 1.80 2.08 1d0wA6 ARG 33 HG2 -0.04 -0.03 0.19 -0.04 1.67 1.74 1d0wA6 ARG 33 HG3 -0.02 -0.14 0.11 -0.04 1.67 1.58 1d0wA6 ARG 33 HD2 -0.01 -0.02 -0.10 -0.04 3.22 3.05 1d0wA6 ARG 33 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 1d0wA6 GLN 34 H 0.01 0.21 0.00 -0.55 8.47 8.15 1d0wA6 GLN 34 HA 0.02 0.04 0.34 -0.75 4.36 4.00 1d0wA6 GLN 34 HB2 0.01 0.02 0.13 -0.04 2.15 2.26 1d0wA6 GLN 34 HB3 0.02 0.04 0.04 -0.04 2.02 2.07 1d0wA6 GLN 34 HG2 0.01 -0.01 0.00 -0.04 2.40 2.36 1d0wA6 GLN 34 HG3 0.01 0.01 -0.16 -0.04 2.39 2.21 1d0wA6 GLN 34 HE21 0.01 0.01 0.20 -0.04 6.97 7.15 1d0wA6 GLN 34 HE22 0.01 -0.01 0.07 -0.04 7.69 7.72 1d0wA6 ARG 35 H 0.07 0.10 -0.75 -0.55 8.46 7.33 1d0wA6 ARG 35 HA 0.03 0.17 0.80 -0.75 4.34 4.58 1d0wA6 ARG 35 HB2 0.03 -0.03 -0.09 -0.04 1.90 1.77 1d0wA6 ARG 35 HB3 0.05 0.02 0.00 -0.04 1.80 1.84 1d0wA6 ARG 35 HG2 0.01 0.00 0.14 -0.04 1.67 1.77 1d0wA6 ARG 35 HG3 0.01 0.01 0.06 -0.04 1.67 1.70 1d0wA6 ARG 35 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.18 1d0wA6 ARG 35 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 1d0wA6 TYR 36 H 0.12 0.56 -0.31 -0.55 8.29 8.10 1d0wA6 TYR 36 HA -0.01 0.17 0.69 -0.75 4.56 4.65 1d0wA6 TYR 36 HB2 -0.01 0.09 0.08 -0.04 3.06 3.17 1d0wA6 TYR 36 HB3 -0.02 -0.03 0.15 -0.04 2.98 3.04 1d0wA6 TYR 36 HD2 -0.01 0.04 0.01 -0.04 7.15 7.14 1d0wA6 TYR 36 HE2 -0.01 -0.04 0.01 -0.04 6.85 6.77