============================================================================= 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 11.612 -4.581 -0.411 -99.200 -91.000 TYR 3 0.840 6.052 2.628 -2.526 -99.200 -91.000 TYR 12 0.840 18.174 -0.150 6.218 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0wA5 ARG 25 H 0.04 0.16 0.06 -0.55 8.46 8.17 1d0wA5 ARG 25 HA 0.04 0.01 0.23 -0.75 4.34 3.86 1d0wA5 ARG 25 HB2 0.04 0.02 0.04 -0.04 1.90 1.97 1d0wA5 ARG 25 HB3 0.07 -0.04 0.03 -0.04 1.80 1.82 1d0wA5 ARG 25 HG2 0.08 0.01 -0.26 -0.04 1.67 1.45 1d0wA5 ARG 25 HG3 0.04 -0.00 0.00 -0.04 1.67 1.67 1d0wA5 ARG 25 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 1d0wA5 ARG 25 HD3 0.04 0.00 -0.03 -0.04 3.22 3.19 1d0wA5 HIS 26 H 0.15 0.19 -0.02 -0.55 8.41 8.18 1d0wA5 HIS 26 HA 0.04 0.17 0.79 -0.75 4.63 4.87 1d0wA5 HIS 26 HB2 0.01 0.02 -0.10 -0.04 3.26 3.15 1d0wA5 HIS 26 HB3 0.02 0.02 0.12 -0.04 3.20 3.32 1d0wA5 HIS 26 HD2 -0.01 0.01 -0.04 -0.04 6.97 6.89 1d0wA5 HIS 26 HE1 -0.03 0.09 -0.25 -0.04 7.75 7.51 1d0wA5 TYR 27 H 0.14 0.15 -0.21 -0.55 8.29 7.82 1d0wA5 TYR 27 HA 0.07 0.26 0.81 -0.75 4.56 4.94 1d0wA5 TYR 27 HB2 0.03 0.04 0.00 -0.04 3.06 3.10 1d0wA5 TYR 27 HB3 0.01 -0.06 0.13 -0.04 2.98 3.02 1d0wA5 TYR 27 HD2 0.02 -0.01 -0.09 -0.04 7.15 7.02 1d0wA5 TYR 27 HE2 0.01 0.02 -0.03 -0.04 6.85 6.82 1d0wA5 LYS 28 H 0.24 0.15 0.09 -0.55 8.42 8.34 1d0wA5 LYS 28 HA 0.12 0.09 0.38 -0.75 4.32 4.16 1d0wA5 LYS 28 HB2 0.11 0.04 0.13 -0.04 1.87 2.11 1d0wA5 LYS 28 HB3 0.04 -0.03 0.10 -0.04 1.79 1.86 1d0wA5 LYS 28 HG2 0.05 -0.02 -0.05 -0.04 1.46 1.41 1d0wA5 LYS 28 HG3 0.06 0.04 0.00 -0.04 1.46 1.51 1d0wA5 LYS 28 HD2 0.03 0.02 -0.04 -0.04 1.69 1.66 1d0wA5 LYS 28 HD3 0.03 0.01 -0.20 -0.04 1.68 1.48 1d0wA5 LYS 28 HE2 0.03 0.01 -0.05 -0.04 2.99 2.94 1d0wA5 LYS 28 HE3 0.04 0.04 -0.06 -0.04 2.99 2.97 1d0wA5 ASN 29 H -0.06 0.05 -0.28 -0.55 8.53 7.70 1d0wA5 ASN 29 HA -0.05 0.11 0.16 -0.75 4.76 4.23 1d0wA5 ASN 29 HB2 -0.96 -0.01 -0.19 -0.04 2.88 1.67 1d0wA5 ASN 29 HB3 -0.42 0.08 0.03 -0.04 2.79 2.43 1d0wA5 ASN 29 HD21 -0.14 0.05 0.01 -0.04 7.03 6.91 1d0wA5 ASN 29 HD22 -0.07 0.02 0.02 -0.04 7.74 7.67 1d0wA5 LEU 30 H -0.06 0.30 -1.26 -0.55 8.37 6.81 1d0wA5 LEU 30 HA 0.07 0.15 0.76 -0.75 4.35 4.58 1d0wA5 LEU 30 HB2 0.13 0.02 0.02 -0.04 1.64 1.77 1d0wA5 LEU 30 HB3 -0.03 0.22 0.14 -0.04 1.64 1.93 1d0wA5 LEU 30 HG -0.11 -0.02 -0.07 -0.04 1.64 1.40 1d0wA5 LEU 30 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1d0wA5 LEU 30 HD23 -0.10 -0.01 0.04 -0.04 0.89 0.78 1d0wA5 LEU 31 H -0.11 0.32 0.16 -0.55 8.37 8.19 1d0wA5 LEU 31 HA -0.04 0.01 0.40 -0.75 4.35 3.96 1d0wA5 LEU 31 HB2 -0.03 0.05 0.15 -0.04 1.64 1.77 1d0wA5 LEU 31 HB3 -0.02 -0.01 0.07 -0.04 1.64 1.64 1d0wA5 LEU 31 HG -0.30 0.04 0.11 -0.04 1.64 1.45 1d0wA5 LEU 31 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 1d0wA5 LEU 31 HD23 -0.10 -0.00 0.04 -0.04 0.89 0.80 1d0wA5 GLU 32 H 0.01 0.49 -0.52 -0.55 8.60 8.03 1d0wA5 GLU 32 HA 0.04 0.12 0.63 -0.75 4.29 4.32 1d0wA5 GLU 32 HB2 0.07 0.03 -0.12 -0.04 2.09 2.03 1d0wA5 GLU 32 HB3 0.08 -0.00 0.07 -0.04 1.99 2.09 1d0wA5 GLU 32 HG2 0.02 0.02 -0.08 -0.04 2.34 2.26 1d0wA5 GLU 32 HG3 0.02 -0.06 -0.24 -0.04 2.34 2.02 1d0wA5 ARG 33 H 0.04 0.47 -0.43 -0.55 8.46 7.98 1d0wA5 ARG 33 HA 0.13 0.17 0.81 -0.75 4.34 4.70 1d0wA5 ARG 33 HB2 0.02 -0.05 0.08 -0.04 1.90 1.91 1d0wA5 ARG 33 HB3 0.04 0.22 0.13 -0.04 1.80 2.14 1d0wA5 ARG 33 HG2 0.03 -0.07 0.13 -0.04 1.67 1.71 1d0wA5 ARG 33 HG3 0.02 -0.02 0.18 -0.04 1.67 1.81 1d0wA5 ARG 33 HD2 0.02 0.03 -0.24 -0.04 3.22 2.99 1d0wA5 ARG 33 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.15 1d0wA5 GLN 34 H 0.03 0.17 0.05 -0.55 8.47 8.18 1d0wA5 GLN 34 HA 0.02 0.03 0.36 -0.75 4.36 4.01 1d0wA5 GLN 34 HB2 0.02 0.03 0.08 -0.04 2.15 2.24 1d0wA5 GLN 34 HB3 0.01 0.03 -0.07 -0.04 2.02 1.96 1d0wA5 GLN 34 HG2 0.01 0.00 0.04 -0.04 2.40 2.41 1d0wA5 GLN 34 HG3 0.01 0.00 0.08 -0.04 2.39 2.44 1d0wA5 GLN 34 HE21 -0.00 -0.01 0.04 -0.04 6.97 6.95 1d0wA5 GLN 34 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.66 1d0wA5 ARG 35 H 0.04 0.06 -0.52 -0.55 8.46 7.49 1d0wA5 ARG 35 HA 0.03 0.19 0.81 -0.75 4.34 4.62 1d0wA5 ARG 35 HB2 0.01 -0.03 0.02 -0.04 1.90 1.86 1d0wA5 ARG 35 HB3 -0.00 -0.01 0.18 -0.04 1.80 1.93 1d0wA5 ARG 35 HG2 0.01 0.06 0.01 -0.04 1.67 1.70 1d0wA5 ARG 35 HG3 0.01 -0.04 -0.21 -0.04 1.67 1.40 1d0wA5 ARG 35 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 1d0wA5 ARG 35 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.19 1d0wA5 TYR 36 H 0.14 0.68 -0.18 -0.55 8.29 8.38 1d0wA5 TYR 36 HA -0.00 0.11 0.38 -0.75 4.56 4.29 1d0wA5 TYR 36 HB2 -0.00 0.16 0.23 -0.04 3.06 3.41 1d0wA5 TYR 36 HB3 0.00 -0.04 0.12 -0.04 2.98 3.02 1d0wA5 TYR 36 HD2 -0.01 0.15 0.06 -0.04 7.15 7.31 1d0wA5 TYR 36 HE2 -0.01 -0.05 0.01 -0.04 6.85 6.76