============================================================================= 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 9.661 -7.558 0.569 -99.200 -91.000 TYR 3 0.840 5.615 -0.182 -5.058 -99.200 -91.000 TYR 12 0.840 22.707 -0.691 2.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0wA10 ARG 25 H 0.03 0.09 0.08 -0.55 8.46 8.11 1d0wA10 ARG 25 HA 0.04 0.03 0.24 -0.75 4.34 3.89 1d0wA10 ARG 25 HB2 -0.06 0.04 0.06 -0.04 1.90 1.91 1d0wA10 ARG 25 HB3 -0.11 -0.10 0.10 -0.04 1.80 1.66 1d0wA10 ARG 25 HG2 -0.23 0.01 -0.25 -0.04 1.67 1.17 1d0wA10 ARG 25 HG3 -0.10 0.02 -0.01 -0.04 1.67 1.54 1d0wA10 ARG 25 HD2 -0.21 0.02 -0.01 -0.04 3.22 2.98 1d0wA10 ARG 25 HD3 -0.57 -0.03 -0.03 -0.04 3.22 2.55 1d0wA10 HIS 26 H 0.08 0.15 0.02 -0.55 8.41 8.11 1d0wA10 HIS 26 HA 0.02 0.23 0.81 -0.75 4.63 4.94 1d0wA10 HIS 26 HB2 0.05 -0.00 0.10 -0.04 3.26 3.37 1d0wA10 HIS 26 HB3 0.03 0.06 0.17 -0.04 3.20 3.42 1d0wA10 HIS 26 HD2 0.01 0.21 -0.43 -0.04 6.97 6.72 1d0wA10 HIS 26 HE1 0.01 0.02 -0.03 -0.04 7.75 7.71 1d0wA10 TYR 27 H 0.18 0.01 -0.32 -0.55 8.29 7.61 1d0wA10 TYR 27 HA 0.02 0.29 0.84 -0.75 4.56 4.96 1d0wA10 TYR 27 HB2 0.02 -0.05 -0.06 -0.04 3.06 2.93 1d0wA10 TYR 27 HB3 0.01 0.01 -0.01 -0.04 2.98 2.95 1d0wA10 TYR 27 HD2 0.01 0.02 -0.05 -0.04 7.15 7.10 1d0wA10 TYR 27 HE2 0.00 0.02 0.00 -0.04 6.85 6.83 1d0wA10 LYS 28 H 0.13 0.03 0.06 -0.55 8.42 8.08 1d0wA10 LYS 28 HA 0.01 0.17 0.57 -0.75 4.32 4.31 1d0wA10 LYS 28 HB2 0.06 0.04 0.10 -0.04 1.87 2.04 1d0wA10 LYS 28 HB3 0.05 0.00 0.12 -0.04 1.79 1.92 1d0wA10 LYS 28 HG2 0.01 0.00 0.04 -0.04 1.46 1.48 1d0wA10 LYS 28 HG3 0.02 0.05 -0.00 -0.04 1.46 1.50 1d0wA10 LYS 28 HD2 0.02 0.05 -0.11 -0.04 1.69 1.61 1d0wA10 LYS 28 HD3 0.00 -0.04 -0.72 -0.04 1.68 0.88 1d0wA10 LYS 28 HE2 -0.00 -0.02 -0.10 -0.04 2.99 2.83 1d0wA10 LYS 28 HE3 0.01 0.05 -0.07 -0.04 2.99 2.94 1d0wA10 ASN 29 H 0.04 0.08 -0.09 -0.55 8.53 8.01 1d0wA10 ASN 29 HA -0.02 0.07 0.21 -0.75 4.76 4.26 1d0wA10 ASN 29 HB2 0.04 -0.01 0.06 -0.04 2.88 2.94 1d0wA10 ASN 29 HB3 -0.04 0.07 0.08 -0.04 2.79 2.85 1d0wA10 ASN 29 HD21 -0.01 0.02 0.04 -0.04 7.03 7.04 1d0wA10 ASN 29 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 1d0wA10 LEU 30 H -0.07 0.41 -0.95 -0.55 8.37 7.21 1d0wA10 LEU 30 HA -0.11 0.16 0.60 -0.75 4.35 4.24 1d0wA10 LEU 30 HB2 -0.15 0.04 0.02 -0.04 1.64 1.52 1d0wA10 LEU 30 HB3 -0.12 0.01 0.00 -0.04 1.64 1.49 1d0wA10 LEU 30 HG -0.13 -0.10 -0.51 -0.04 1.64 0.86 1d0wA10 LEU 30 HD13 -0.31 0.02 0.02 -0.04 0.93 0.62 1d0wA10 LEU 30 HD23 -0.09 0.05 -0.30 -0.04 0.89 0.51 1d0wA10 LEU 31 H -0.08 0.49 0.27 -0.55 8.37 8.51 1d0wA10 LEU 31 HA -0.06 0.06 0.42 -0.75 4.35 4.02 1d0wA10 LEU 31 HB2 -0.03 0.06 0.10 -0.04 1.64 1.73 1d0wA10 LEU 31 HB3 -0.03 -0.01 0.10 -0.04 1.64 1.66 1d0wA10 LEU 31 HG -0.06 0.05 0.23 -0.04 1.64 1.81 1d0wA10 LEU 31 HD13 -0.01 -0.02 0.07 -0.04 0.93 0.93 1d0wA10 LEU 31 HD23 -0.04 -0.00 0.05 -0.04 0.89 0.85 1d0wA10 GLU 32 H -0.06 0.05 -0.91 -0.55 8.60 7.13 1d0wA10 GLU 32 HA -0.04 0.15 0.56 -0.75 4.29 4.20 1d0wA10 GLU 32 HB2 -0.04 -0.08 -0.12 -0.04 2.09 1.81 1d0wA10 GLU 32 HB3 -0.04 0.01 0.05 -0.04 1.99 1.97 1d0wA10 GLU 32 HG2 -0.01 0.01 -0.05 -0.04 2.34 2.26 1d0wA10 GLU 32 HG3 -0.01 0.09 -0.05 -0.04 2.34 2.32 1d0wA10 ARG 33 H -0.11 0.55 -0.55 -0.55 8.46 7.80 1d0wA10 ARG 33 HA -0.37 0.16 0.68 -0.75 4.34 4.06 1d0wA10 ARG 33 HB2 -0.13 0.15 0.10 -0.04 1.90 1.98 1d0wA10 ARG 33 HB3 -0.19 -0.04 0.12 -0.04 1.80 1.66 1d0wA10 ARG 33 HG2 -0.13 -0.05 -0.01 -0.04 1.67 1.44 1d0wA10 ARG 33 HG3 -0.13 -0.09 0.09 -0.04 1.67 1.51 1d0wA10 ARG 33 HD2 -0.23 0.05 -0.15 -0.04 3.22 2.85 1d0wA10 ARG 33 HD3 -0.14 0.09 0.01 -0.04 3.22 3.14 1d0wA10 GLN 34 H -0.10 0.08 -0.39 -0.55 8.47 7.51 1d0wA10 GLN 34 HA -0.03 0.19 0.74 -0.75 4.36 4.51 1d0wA10 GLN 34 HB2 -0.03 0.05 0.11 -0.04 2.15 2.24 1d0wA10 GLN 34 HB3 0.00 0.03 0.00 -0.04 2.02 2.01 1d0wA10 GLN 34 HG2 -0.00 0.02 0.03 -0.04 2.40 2.41 1d0wA10 GLN 34 HG3 -0.03 0.01 -0.04 -0.04 2.39 2.29 1d0wA10 GLN 34 HE21 -0.02 0.00 -0.00 -0.04 6.97 6.91 1d0wA10 GLN 34 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1d0wA10 ARG 35 H -0.01 0.13 -0.06 -0.55 8.46 7.98 1d0wA10 ARG 35 HA 0.11 0.18 0.67 -0.75 4.34 4.56 1d0wA10 ARG 35 HB2 0.02 -0.00 0.18 -0.04 1.90 2.05 1d0wA10 ARG 35 HB3 0.04 0.04 0.14 -0.04 1.80 1.98 1d0wA10 ARG 35 HG2 0.03 0.05 -0.03 -0.04 1.67 1.68 1d0wA10 ARG 35 HG3 0.02 -0.07 -0.06 -0.04 1.67 1.51 1d0wA10 ARG 35 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 1d0wA10 ARG 35 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 1d0wA10 TYR 36 H 0.27 0.47 -0.72 -0.55 8.29 7.76 1d0wA10 TYR 36 HA -0.01 0.19 0.03 -0.75 4.56 4.01 1d0wA10 TYR 36 HB2 -0.01 -0.03 -0.08 -0.04 3.06 2.90 1d0wA10 TYR 36 HB3 -0.01 -0.01 0.01 -0.04 2.98 2.93 1d0wA10 TYR 36 HD2 -0.01 0.06 0.00 -0.04 7.15 7.16 1d0wA10 TYR 36 HE2 -0.01 -0.01 0.02 -0.04 6.85 6.81