============================================================================= 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 10.239 -7.196 -0.330 -99.200 -91.000 TYR 3 0.840 7.079 -1.431 -4.479 -99.200 -91.000 TYR 12 0.840 19.502 -0.611 6.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0wA4 ARG 25 H 0.14 0.14 0.08 -0.55 8.46 8.27 1d0wA4 ARG 25 HA 0.06 0.02 0.24 -0.75 4.34 3.90 1d0wA4 ARG 25 HB2 0.03 0.04 -0.01 -0.04 1.90 1.93 1d0wA4 ARG 25 HB3 0.05 0.03 0.06 -0.04 1.80 1.90 1d0wA4 ARG 25 HG2 0.11 -0.02 0.06 -0.04 1.67 1.78 1d0wA4 ARG 25 HG3 0.10 0.02 -0.00 -0.04 1.67 1.75 1d0wA4 ARG 25 HD2 0.05 0.03 -0.00 -0.04 3.22 3.25 1d0wA4 ARG 25 HD3 0.03 0.03 -0.01 -0.04 3.22 3.22 1d0wA4 HIS 26 H 0.16 0.15 0.02 -0.55 8.41 8.19 1d0wA4 HIS 26 HA -0.04 0.21 0.75 -0.75 4.63 4.80 1d0wA4 HIS 26 HB2 -0.03 0.01 0.01 -0.04 3.26 3.21 1d0wA4 HIS 26 HB3 -0.09 0.02 0.13 -0.04 3.20 3.21 1d0wA4 HIS 26 HD2 -0.08 -0.04 -0.06 -0.04 6.97 6.75 1d0wA4 HIS 26 HE1 -0.05 0.02 0.01 -0.04 7.75 7.68 1d0wA4 TYR 27 H 0.16 0.10 -0.66 -0.55 8.29 7.34 1d0wA4 TYR 27 HA -0.01 0.26 0.83 -0.75 4.56 4.89 1d0wA4 TYR 27 HB2 0.01 -0.03 -0.01 -0.04 3.06 2.99 1d0wA4 TYR 27 HB3 0.00 0.04 -0.09 -0.04 2.98 2.90 1d0wA4 TYR 27 HD2 -0.01 -0.09 -0.03 -0.04 7.15 6.97 1d0wA4 TYR 27 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 1d0wA4 LYS 28 H 0.13 0.11 0.00 -0.55 8.42 8.11 1d0wA4 LYS 28 HA 0.06 0.07 0.37 -0.75 4.32 4.06 1d0wA4 LYS 28 HB2 0.04 0.03 0.13 -0.04 1.87 2.02 1d0wA4 LYS 28 HB3 0.02 0.03 0.07 -0.04 1.79 1.87 1d0wA4 LYS 28 HG2 -0.00 0.05 -0.03 -0.04 1.46 1.44 1d0wA4 LYS 28 HG3 -0.01 0.02 -0.18 -0.04 1.46 1.25 1d0wA4 LYS 28 HD2 0.02 -0.05 0.07 -0.04 1.69 1.69 1d0wA4 LYS 28 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 1d0wA4 LYS 28 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 1d0wA4 LYS 28 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.96 1d0wA4 ASN 29 H 0.04 0.08 -0.48 -0.55 8.53 7.62 1d0wA4 ASN 29 HA -0.04 0.15 0.32 -0.75 4.76 4.43 1d0wA4 ASN 29 HB2 0.02 -0.01 -0.07 -0.04 2.88 2.77 1d0wA4 ASN 29 HB3 -0.06 0.08 0.07 -0.04 2.79 2.84 1d0wA4 ASN 29 HD21 -0.03 0.01 -0.02 -0.04 7.03 6.94 1d0wA4 ASN 29 HD22 -0.07 0.02 -0.03 -0.04 7.74 7.62 1d0wA4 LEU 30 H 0.04 0.54 -0.65 -0.55 8.37 7.74 1d0wA4 LEU 30 HA -0.01 0.20 0.82 -0.75 4.35 4.61 1d0wA4 LEU 30 HB2 -0.10 0.04 0.07 -0.04 1.64 1.61 1d0wA4 LEU 30 HB3 0.08 0.17 0.23 -0.04 1.64 2.08 1d0wA4 LEU 30 HG 0.08 -0.02 -0.13 -0.04 1.64 1.53 1d0wA4 LEU 30 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.83 1d0wA4 LEU 30 HD23 0.16 -0.00 0.02 -0.04 0.89 1.02 1d0wA4 LEU 31 H 0.07 0.25 0.13 -0.55 8.37 8.27 1d0wA4 LEU 31 HA 0.03 0.06 0.41 -0.75 4.35 4.10 1d0wA4 LEU 31 HB2 0.03 0.02 0.05 -0.04 1.64 1.70 1d0wA4 LEU 31 HB3 0.04 -0.00 0.12 -0.04 1.64 1.76 1d0wA4 LEU 31 HG 0.04 0.14 0.19 -0.04 1.64 1.97 1d0wA4 LEU 31 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1d0wA4 LEU 31 HD23 0.10 -0.03 -0.04 -0.04 0.89 0.87 1d0wA4 GLU 32 H 0.02 0.24 -0.43 -0.55 8.60 7.88 1d0wA4 GLU 32 HA 0.02 0.13 0.68 -0.75 4.29 4.37 1d0wA4 GLU 32 HB2 -0.04 0.02 0.02 -0.04 2.09 2.05 1d0wA4 GLU 32 HB3 -0.02 -0.02 0.10 -0.04 1.99 2.00 1d0wA4 GLU 32 HG2 0.01 -0.00 -0.09 -0.04 2.34 2.21 1d0wA4 GLU 32 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 1d0wA4 ARG 33 H 0.03 0.41 -0.69 -0.55 8.46 7.65 1d0wA4 ARG 33 HA 0.07 0.17 0.73 -0.75 4.34 4.56 1d0wA4 ARG 33 HB2 0.05 -0.02 0.08 -0.04 1.90 1.97 1d0wA4 ARG 33 HB3 0.02 0.19 0.00 -0.04 1.80 1.97 1d0wA4 ARG 33 HG2 0.01 -0.09 0.10 -0.04 1.67 1.65 1d0wA4 ARG 33 HG3 0.03 -0.09 0.10 -0.04 1.67 1.67 1d0wA4 ARG 33 HD2 0.02 -0.05 -0.07 -0.04 3.22 3.08 1d0wA4 ARG 33 HD3 0.04 -0.00 -0.44 -0.04 3.22 2.77 1d0wA4 GLN 34 H 0.04 0.15 -0.03 -0.55 8.47 8.09 1d0wA4 GLN 34 HA 0.03 0.04 0.35 -0.75 4.36 4.03 1d0wA4 GLN 34 HB2 0.03 -0.02 0.04 -0.04 2.15 2.16 1d0wA4 GLN 34 HB3 0.03 0.01 0.00 -0.04 2.02 2.01 1d0wA4 GLN 34 HG2 0.02 -0.01 0.09 -0.04 2.40 2.46 1d0wA4 GLN 34 HG3 0.03 0.10 0.12 -0.04 2.39 2.60 1d0wA4 GLN 34 HE21 0.02 -0.00 0.01 -0.04 6.97 6.95 1d0wA4 GLN 34 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 1d0wA4 ARG 35 H 0.07 0.10 -0.46 -0.55 8.46 7.62 1d0wA4 ARG 35 HA 0.04 0.20 0.82 -0.75 4.34 4.64 1d0wA4 ARG 35 HB2 0.03 0.00 0.14 -0.04 1.90 2.03 1d0wA4 ARG 35 HB3 0.03 -0.02 -0.06 -0.04 1.80 1.71 1d0wA4 ARG 35 HG2 0.07 -0.01 -0.14 -0.04 1.67 1.54 1d0wA4 ARG 35 HG3 0.08 0.02 -0.07 -0.04 1.67 1.66 1d0wA4 ARG 35 HD2 0.04 -0.00 -0.03 -0.04 3.22 3.19 1d0wA4 ARG 35 HD3 0.03 -0.00 -0.00 -0.04 3.22 3.20 1d0wA4 TYR 36 H 0.13 0.68 -0.36 -0.55 8.29 8.19 1d0wA4 TYR 36 HA 0.01 0.17 0.67 -0.75 4.56 4.65 1d0wA4 TYR 36 HB2 0.01 0.07 -0.06 -0.04 3.06 3.04 1d0wA4 TYR 36 HB3 0.01 0.05 0.15 -0.04 2.98 3.15 1d0wA4 TYR 36 HD2 0.01 0.02 0.03 -0.04 7.15 7.16 1d0wA4 TYR 36 HE2 0.00 -0.03 0.02 -0.04 6.85 6.80