============================================================================= 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 12.163 -4.470 -0.665 -99.200 -91.000 TYR 3 0.840 6.467 1.748 -3.677 -99.200 -91.000 TYR 12 0.840 18.171 -1.798 2.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0wA2 ARG 25 H 0.06 0.10 0.06 -0.55 8.46 8.13 1d0wA2 ARG 25 HA 0.05 -0.00 0.22 -0.75 4.34 3.85 1d0wA2 ARG 25 HB2 0.07 -0.03 0.03 -0.04 1.90 1.93 1d0wA2 ARG 25 HB3 0.07 0.03 -0.04 -0.04 1.80 1.81 1d0wA2 ARG 25 HG2 0.03 0.00 0.04 -0.04 1.67 1.70 1d0wA2 ARG 25 HG3 0.03 -0.00 0.03 -0.04 1.67 1.69 1d0wA2 ARG 25 HD2 0.03 0.00 0.00 -0.04 3.22 3.22 1d0wA2 ARG 25 HD3 0.03 0.01 -0.00 -0.04 3.22 3.22 1d0wA2 HIS 26 H 0.16 0.13 -0.03 -0.55 8.41 8.12 1d0wA2 HIS 26 HA 0.05 0.17 0.79 -0.75 4.63 4.89 1d0wA2 HIS 26 HB2 0.04 0.03 -0.07 -0.04 3.26 3.22 1d0wA2 HIS 26 HB3 0.04 0.02 0.14 -0.04 3.20 3.36 1d0wA2 HIS 26 HD2 0.05 0.01 -0.05 -0.04 6.97 6.94 1d0wA2 HIS 26 HE1 -0.08 0.03 -0.12 -0.04 7.75 7.54 1d0wA2 TYR 27 H 0.10 0.15 -0.25 -0.55 8.29 7.74 1d0wA2 TYR 27 HA 0.03 0.27 0.86 -0.75 4.56 4.97 1d0wA2 TYR 27 HB2 0.02 0.02 -0.06 -0.04 3.06 3.00 1d0wA2 TYR 27 HB3 -0.00 -0.05 0.09 -0.04 2.98 2.98 1d0wA2 TYR 27 HD2 0.01 0.01 -0.03 -0.04 7.15 7.10 1d0wA2 TYR 27 HE2 0.00 0.03 -0.01 -0.04 6.85 6.83 1d0wA2 LYS 28 H 0.12 0.16 0.11 -0.55 8.42 8.25 1d0wA2 LYS 28 HA -0.03 0.11 0.42 -0.75 4.32 4.07 1d0wA2 LYS 28 HB2 0.05 0.04 0.13 -0.04 1.87 2.05 1d0wA2 LYS 28 HB3 -0.00 0.02 0.09 -0.04 1.79 1.86 1d0wA2 LYS 28 HG2 0.01 0.06 -0.02 -0.04 1.46 1.46 1d0wA2 LYS 28 HG3 -0.02 0.02 -0.11 -0.04 1.46 1.32 1d0wA2 LYS 28 HD2 0.02 -0.05 0.06 -0.04 1.69 1.68 1d0wA2 LYS 28 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 1d0wA2 LYS 28 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1d0wA2 LYS 28 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 1d0wA2 ASN 29 H -0.10 0.05 -0.21 -0.55 8.53 7.72 1d0wA2 ASN 29 HA -0.11 0.19 0.22 -0.75 4.76 4.31 1d0wA2 ASN 29 HB2 -0.46 -0.05 -0.06 -0.04 2.88 2.26 1d0wA2 ASN 29 HB3 -0.14 0.09 0.04 -0.04 2.79 2.73 1d0wA2 ASN 29 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 1d0wA2 ASN 29 HD22 -0.03 0.02 0.02 -0.04 7.74 7.71 1d0wA2 LEU 30 H -0.21 0.18 -1.35 -0.55 8.37 6.45 1d0wA2 LEU 30 HA -0.19 0.16 0.66 -0.75 4.35 4.24 1d0wA2 LEU 30 HB2 0.13 0.05 -0.05 -0.04 1.64 1.72 1d0wA2 LEU 30 HB3 -0.12 0.03 0.03 -0.04 1.64 1.55 1d0wA2 LEU 30 HG -0.21 0.01 -0.13 -0.04 1.64 1.26 1d0wA2 LEU 30 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.75 1d0wA2 LEU 30 HD23 -0.10 -0.01 0.05 -0.04 0.89 0.78 1d0wA2 LEU 31 H -0.25 0.61 0.17 -0.55 8.37 8.36 1d0wA2 LEU 31 HA -0.15 0.04 0.41 -0.75 4.35 3.89 1d0wA2 LEU 31 HB2 -0.15 0.01 0.16 -0.04 1.64 1.62 1d0wA2 LEU 31 HB3 -0.11 0.00 0.04 -0.04 1.64 1.54 1d0wA2 LEU 31 HG -0.50 0.04 0.09 -0.04 1.64 1.23 1d0wA2 LEU 31 HD13 -0.18 -0.02 -0.02 -0.04 0.93 0.68 1d0wA2 LEU 31 HD23 -0.18 0.00 0.04 -0.04 0.89 0.71 1d0wA2 GLU 32 H -0.13 0.56 -0.29 -0.55 8.60 8.19 1d0wA2 GLU 32 HA -0.06 0.11 0.70 -0.75 4.29 4.28 1d0wA2 GLU 32 HB2 -0.05 0.14 0.03 -0.04 2.09 2.17 1d0wA2 GLU 32 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.04 1d0wA2 GLU 32 HG2 -0.02 0.01 -0.02 -0.04 2.34 2.26 1d0wA2 GLU 32 HG3 -0.05 -0.08 -0.18 -0.04 2.34 1.99 1d0wA2 ARG 33 H -0.18 0.56 -0.66 -0.55 8.46 7.62 1d0wA2 ARG 33 HA -0.65 0.18 0.65 -0.75 4.34 3.76 1d0wA2 ARG 33 HB2 -1.14 -0.05 0.12 -0.04 1.90 0.79 1d0wA2 ARG 33 HB3 -0.46 0.07 0.13 -0.04 1.80 1.50 1d0wA2 ARG 33 HG2 -0.19 -0.10 0.06 -0.04 1.67 1.40 1d0wA2 ARG 33 HG3 -0.18 0.00 -0.04 -0.04 1.67 1.41 1d0wA2 ARG 33 HD2 -0.10 -0.03 -0.11 -0.04 3.22 2.94 1d0wA2 ARG 33 HD3 -0.17 -0.07 -0.30 -0.04 3.22 2.63 1d0wA2 GLN 34 H -0.11 0.16 -0.09 -0.55 8.47 7.88 1d0wA2 GLN 34 HA -0.04 0.03 0.34 -0.75 4.36 3.93 1d0wA2 GLN 34 HB2 -0.02 -0.01 0.00 -0.04 2.15 2.07 1d0wA2 GLN 34 HB3 -0.02 -0.00 0.03 -0.04 2.02 1.99 1d0wA2 GLN 34 HG2 -0.04 -0.03 0.09 -0.04 2.40 2.37 1d0wA2 GLN 34 HG3 -0.07 0.11 0.14 -0.04 2.39 2.54 1d0wA2 GLN 34 HE21 -0.06 0.58 0.26 -0.04 6.97 7.71 1d0wA2 GLN 34 HE22 -0.03 -0.09 0.07 -0.04 7.69 7.59 1d0wA2 ARG 35 H 0.03 0.07 -0.88 -0.55 8.46 7.13 1d0wA2 ARG 35 HA 0.06 0.14 0.72 -0.75 4.34 4.50 1d0wA2 ARG 35 HB2 0.07 0.04 0.03 -0.04 1.90 2.00 1d0wA2 ARG 35 HB3 0.05 0.01 0.12 -0.04 1.80 1.94 1d0wA2 ARG 35 HG2 0.02 -0.10 -0.21 -0.04 1.67 1.34 1d0wA2 ARG 35 HG3 0.02 -0.00 -0.05 -0.04 1.67 1.60 1d0wA2 ARG 35 HD2 0.02 0.10 -0.16 -0.04 3.22 3.14 1d0wA2 ARG 35 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 1d0wA2 TYR 36 H 0.16 0.31 -0.45 -0.55 8.29 7.75 1d0wA2 TYR 36 HA -0.00 0.15 0.63 -0.75 4.56 4.59 1d0wA2 TYR 36 HB2 0.00 0.18 0.08 -0.04 3.06 3.28 1d0wA2 TYR 36 HB3 0.01 -0.08 0.07 -0.04 2.98 2.94 1d0wA2 TYR 36 HD2 0.01 -0.01 -0.13 -0.04 7.15 6.98 1d0wA2 TYR 36 HE2 0.01 -0.03 0.01 -0.04 6.85 6.80