============================================================================= 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 8.855 -5.659 -2.646 -99.200 -91.000 TYR 3 0.840 6.589 2.663 -3.113 -99.200 -91.000 TYR 12 0.840 20.317 0.935 6.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0wA20 ARG 25 H -0.11 0.00 0.01 -0.55 8.46 7.82 1d0wA20 ARG 25 HA 0.03 0.00 0.21 -0.75 4.34 3.83 1d0wA20 ARG 25 HB2 -0.02 -0.08 0.07 -0.04 1.90 1.83 1d0wA20 ARG 25 HB3 0.17 0.03 -0.05 -0.04 1.80 1.91 1d0wA20 ARG 25 HG2 0.03 0.01 0.03 -0.04 1.67 1.70 1d0wA20 ARG 25 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.65 1d0wA20 ARG 25 HD2 0.08 0.00 0.00 -0.04 3.22 3.27 1d0wA20 ARG 25 HD3 0.08 0.01 -0.00 -0.04 3.22 3.26 1d0wA20 HIS 26 H -0.46 0.14 -0.03 -0.55 8.41 7.52 1d0wA20 HIS 26 HA 0.05 0.16 0.81 -0.75 4.63 4.90 1d0wA20 HIS 26 HB2 0.04 0.04 0.03 -0.04 3.26 3.33 1d0wA20 HIS 26 HB3 0.03 0.08 -0.09 -0.04 3.20 3.18 1d0wA20 HIS 26 HD2 0.05 0.01 0.10 -0.04 6.97 7.09 1d0wA20 HIS 26 HE1 0.03 0.03 0.00 -0.04 7.75 7.76 1d0wA20 TYR 27 H 0.11 0.15 -0.09 -0.55 8.29 7.90 1d0wA20 TYR 27 HA -0.02 0.29 0.93 -0.75 4.56 5.01 1d0wA20 TYR 27 HB2 -0.08 0.00 -0.05 -0.04 3.06 2.89 1d0wA20 TYR 27 HB3 -0.03 -0.05 0.13 -0.04 2.98 2.98 1d0wA20 TYR 27 HD2 -0.03 0.01 -0.01 -0.04 7.15 7.08 1d0wA20 TYR 27 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.82 1d0wA20 LYS 28 H 0.14 0.16 0.13 -0.55 8.42 8.29 1d0wA20 LYS 28 HA -0.05 0.13 0.42 -0.75 4.32 4.06 1d0wA20 LYS 28 HB2 0.06 0.04 0.14 -0.04 1.87 2.07 1d0wA20 LYS 28 HB3 0.03 -0.01 0.11 -0.04 1.79 1.88 1d0wA20 LYS 28 HG2 0.00 0.05 -0.02 -0.04 1.46 1.46 1d0wA20 LYS 28 HG3 -0.01 0.02 -0.12 -0.04 1.46 1.31 1d0wA20 LYS 28 HD2 0.01 -0.04 0.06 -0.04 1.69 1.67 1d0wA20 LYS 28 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 1d0wA20 LYS 28 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.97 1d0wA20 LYS 28 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 1d0wA20 ASN 29 H 0.03 0.05 -0.20 -0.55 8.53 7.87 1d0wA20 ASN 29 HA 0.01 0.18 0.23 -0.75 4.76 4.43 1d0wA20 ASN 29 HB2 0.04 0.09 0.05 -0.04 2.88 3.03 1d0wA20 ASN 29 HB3 0.03 0.02 0.04 -0.04 2.79 2.83 1d0wA20 ASN 29 HD21 0.07 0.06 -0.08 -0.04 7.03 7.04 1d0wA20 ASN 29 HD22 0.15 -0.03 -0.01 -0.04 7.74 7.81 1d0wA20 LEU 30 H -0.02 0.18 -1.34 -0.55 8.37 6.64 1d0wA20 LEU 30 HA 0.02 0.17 0.70 -0.75 4.35 4.48 1d0wA20 LEU 30 HB2 0.09 0.04 -0.01 -0.04 1.64 1.72 1d0wA20 LEU 30 HB3 -0.02 0.04 0.03 -0.04 1.64 1.64 1d0wA20 LEU 30 HG -0.12 0.01 -0.12 -0.04 1.64 1.37 1d0wA20 LEU 30 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 1d0wA20 LEU 30 HD23 0.01 -0.01 0.07 -0.04 0.89 0.91 1d0wA20 LEU 31 H -0.17 0.60 0.17 -0.55 8.37 8.43 1d0wA20 LEU 31 HA -0.10 0.03 0.41 -0.75 4.35 3.93 1d0wA20 LEU 31 HB2 -0.34 0.03 0.17 -0.04 1.64 1.46 1d0wA20 LEU 31 HB3 -0.13 0.04 0.13 -0.04 1.64 1.64 1d0wA20 LEU 31 HG -0.13 -0.01 0.09 -0.04 1.64 1.55 1d0wA20 LEU 31 HD13 -0.16 -0.01 0.01 -0.04 0.93 0.73 1d0wA20 LEU 31 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.74 1d0wA20 GLU 32 H -0.04 0.57 -0.23 -0.55 8.60 8.35 1d0wA20 GLU 32 HA 0.01 0.22 0.59 -0.75 4.29 4.35 1d0wA20 GLU 32 HB2 -0.01 0.06 0.02 -0.04 2.09 2.11 1d0wA20 GLU 32 HB3 0.00 -0.08 0.11 -0.04 1.99 1.98 1d0wA20 GLU 32 HG2 -0.01 0.07 -0.06 -0.04 2.34 2.29 1d0wA20 GLU 32 HG3 -0.03 -0.10 -0.17 -0.04 2.34 2.00 1d0wA20 ARG 33 H 0.01 0.48 -0.75 -0.55 8.46 7.64 1d0wA20 ARG 33 HA 0.10 0.11 0.76 -0.75 4.34 4.56 1d0wA20 ARG 33 HB2 0.04 -0.04 0.11 -0.04 1.90 1.96 1d0wA20 ARG 33 HB3 0.03 0.07 0.06 -0.04 1.80 1.92 1d0wA20 ARG 33 HG2 0.01 -0.11 0.11 -0.04 1.67 1.64 1d0wA20 ARG 33 HG3 0.00 -0.06 0.14 -0.04 1.67 1.72 1d0wA20 ARG 33 HD2 0.01 0.04 -0.44 -0.04 3.22 2.78 1d0wA20 ARG 33 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.09 1d0wA20 GLN 34 H 0.01 0.22 0.03 -0.55 8.47 8.18 1d0wA20 GLN 34 HA -0.00 0.01 0.35 -0.75 4.36 3.96 1d0wA20 GLN 34 HB2 -0.00 0.04 0.15 -0.04 2.15 2.29 1d0wA20 GLN 34 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 1d0wA20 GLN 34 HG2 -0.00 0.04 -0.26 -0.04 2.40 2.14 1d0wA20 GLN 34 HG3 -0.00 -0.03 0.00 -0.04 2.39 2.31 1d0wA20 GLN 34 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 1d0wA20 GLN 34 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 1d0wA20 ARG 35 H 0.03 0.15 -0.42 -0.55 8.46 7.67 1d0wA20 ARG 35 HA -0.02 0.16 0.68 -0.75 4.34 4.40 1d0wA20 ARG 35 HB2 0.00 -0.02 -0.16 -0.04 1.90 1.68 1d0wA20 ARG 35 HB3 0.02 0.01 0.06 -0.04 1.80 1.85 1d0wA20 ARG 35 HG2 0.01 -0.01 0.12 -0.04 1.67 1.75 1d0wA20 ARG 35 HG3 -0.02 0.02 0.08 -0.04 1.67 1.72 1d0wA20 ARG 35 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 1d0wA20 ARG 35 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1d0wA20 TYR 36 H 0.10 0.56 -0.44 -0.55 8.29 7.96 1d0wA20 TYR 36 HA -0.01 0.24 0.20 -0.75 4.56 4.24 1d0wA20 TYR 36 HB2 -0.00 0.05 -0.46 -0.04 3.06 2.60 1d0wA20 TYR 36 HB3 -0.00 -0.03 0.12 -0.04 2.98 3.03 1d0wA20 TYR 36 HD2 -0.00 0.05 0.03 -0.04 7.15 7.19 1d0wA20 TYR 36 HE2 -0.00 -0.02 0.01 -0.04 6.85 6.79