============================================================================= 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 11.155 -6.117 -2.109 -99.200 -91.000 TYR 3 0.840 7.017 1.893 -4.135 -99.200 -91.000 TYR 12 0.840 17.327 9.206 5.152 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0wA15 ARG 25 H 0.07 0.11 0.11 -0.55 8.46 8.20 1d0wA15 ARG 25 HA 0.05 0.01 0.23 -0.75 4.34 3.88 1d0wA15 ARG 25 HB2 0.06 -0.02 0.04 -0.04 1.90 1.93 1d0wA15 ARG 25 HB3 0.04 0.04 -0.08 -0.04 1.80 1.76 1d0wA15 ARG 25 HG2 0.02 0.03 0.01 -0.04 1.67 1.70 1d0wA15 ARG 25 HG3 0.02 0.01 0.05 -0.04 1.67 1.71 1d0wA15 ARG 25 HD2 0.02 0.03 0.03 -0.04 3.22 3.25 1d0wA15 ARG 25 HD3 0.03 -0.05 0.05 -0.04 3.22 3.21 1d0wA15 HIS 26 H 0.17 0.10 0.02 -0.55 8.41 8.16 1d0wA15 HIS 26 HA 0.04 0.24 0.78 -0.75 4.63 4.93 1d0wA15 HIS 26 HB2 0.04 0.02 -0.08 -0.04 3.26 3.19 1d0wA15 HIS 26 HB3 0.06 0.01 0.10 -0.04 3.20 3.33 1d0wA15 HIS 26 HD2 0.02 -0.05 -0.13 -0.04 6.97 6.76 1d0wA15 HIS 26 HE1 0.01 0.02 -0.00 -0.04 7.75 7.74 1d0wA15 TYR 27 H 0.21 0.07 -0.24 -0.55 8.29 7.78 1d0wA15 TYR 27 HA 0.02 0.29 0.91 -0.75 4.56 5.03 1d0wA15 TYR 27 HB2 0.02 -0.00 -0.02 -0.04 3.06 3.01 1d0wA15 TYR 27 HB3 0.02 -0.05 0.12 -0.04 2.98 3.03 1d0wA15 TYR 27 HD2 -0.00 0.02 -0.02 -0.04 7.15 7.11 1d0wA15 TYR 27 HE2 -0.01 0.03 -0.00 -0.04 6.85 6.83 1d0wA15 LYS 28 H 0.18 0.13 0.09 -0.55 8.42 8.27 1d0wA15 LYS 28 HA 0.02 0.11 0.39 -0.75 4.32 4.08 1d0wA15 LYS 28 HB2 0.08 0.04 0.13 -0.04 1.87 2.08 1d0wA15 LYS 28 HB3 0.06 -0.01 0.08 -0.04 1.79 1.88 1d0wA15 LYS 28 HG2 0.04 0.06 -0.03 -0.04 1.46 1.49 1d0wA15 LYS 28 HG3 0.03 0.03 -0.16 -0.04 1.46 1.33 1d0wA15 LYS 28 HD2 0.04 -0.05 0.06 -0.04 1.69 1.70 1d0wA15 LYS 28 HD3 0.05 0.02 0.02 -0.04 1.68 1.73 1d0wA15 LYS 28 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 1d0wA15 LYS 28 HE3 0.03 0.04 -0.02 -0.04 2.99 3.00 1d0wA15 ASN 29 H 0.06 0.06 -0.30 -0.55 8.53 7.81 1d0wA15 ASN 29 HA 0.03 0.15 0.20 -0.75 4.76 4.38 1d0wA15 ASN 29 HB2 0.06 0.00 -0.13 -0.04 2.88 2.77 1d0wA15 ASN 29 HB3 0.01 0.07 0.06 -0.04 2.79 2.89 1d0wA15 ASN 29 HD21 0.00 0.04 -0.00 -0.04 7.03 7.03 1d0wA15 ASN 29 HD22 0.01 0.00 -0.00 -0.04 7.74 7.71 1d0wA15 LEU 30 H -0.01 0.33 -1.16 -0.55 8.37 6.98 1d0wA15 LEU 30 HA 0.02 0.17 0.71 -0.75 4.35 4.49 1d0wA15 LEU 30 HB2 -0.01 0.04 -0.01 -0.04 1.64 1.62 1d0wA15 LEU 30 HB3 -0.10 0.13 0.09 -0.04 1.64 1.72 1d0wA15 LEU 30 HG -0.21 -0.01 -0.09 -0.04 1.64 1.29 1d0wA15 LEU 30 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 1d0wA15 LEU 30 HD23 -0.18 -0.01 0.05 -0.04 0.89 0.71 1d0wA15 LEU 31 H -0.17 0.45 0.16 -0.55 8.37 8.26 1d0wA15 LEU 31 HA -0.10 0.05 0.43 -0.75 4.35 3.97 1d0wA15 LEU 31 HB2 -0.10 0.05 0.15 -0.04 1.64 1.70 1d0wA15 LEU 31 HB3 -0.10 0.01 0.08 -0.04 1.64 1.59 1d0wA15 LEU 31 HG -0.47 0.09 0.11 -0.04 1.64 1.32 1d0wA15 LEU 31 HD13 -0.23 -0.02 -0.02 -0.04 0.93 0.62 1d0wA15 LEU 31 HD23 -0.23 0.00 0.02 -0.04 0.89 0.65 1d0wA15 GLU 32 H -0.02 0.56 -0.22 -0.55 8.60 8.37 1d0wA15 GLU 32 HA 0.07 0.11 0.66 -0.75 4.29 4.37 1d0wA15 GLU 32 HB2 0.03 0.03 -0.04 -0.04 2.09 2.07 1d0wA15 GLU 32 HB3 0.09 0.18 0.12 -0.04 1.99 2.34 1d0wA15 GLU 32 HG2 0.06 0.06 -0.02 -0.04 2.34 2.40 1d0wA15 GLU 32 HG3 -0.01 -0.12 -0.19 -0.04 2.34 1.99 1d0wA15 ARG 33 H 0.01 0.44 -0.77 -0.55 8.46 7.58 1d0wA15 ARG 33 HA 0.02 0.12 0.70 -0.75 4.34 4.43 1d0wA15 ARG 33 HB2 0.02 -0.04 0.11 -0.04 1.90 1.95 1d0wA15 ARG 33 HB3 0.02 0.11 0.19 -0.04 1.80 2.07 1d0wA15 ARG 33 HG2 0.02 -0.09 0.08 -0.04 1.67 1.63 1d0wA15 ARG 33 HG3 -0.00 0.08 0.12 -0.04 1.67 1.83 1d0wA15 ARG 33 HD2 0.01 0.06 -0.77 -0.04 3.22 2.48 1d0wA15 ARG 33 HD3 0.01 -0.04 -0.13 -0.04 3.22 3.02 1d0wA15 GLN 34 H 0.01 0.28 -0.00 -0.55 8.47 8.21 1d0wA15 GLN 34 HA 0.01 0.01 0.35 -0.75 4.36 3.97 1d0wA15 GLN 34 HB2 -0.00 0.09 0.14 -0.04 2.15 2.34 1d0wA15 GLN 34 HB3 0.04 -0.08 0.01 -0.04 2.02 1.95 1d0wA15 GLN 34 HG2 0.02 0.02 -0.19 -0.04 2.40 2.21 1d0wA15 GLN 34 HG3 0.00 -0.03 0.02 -0.04 2.39 2.35 1d0wA15 GLN 34 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 1d0wA15 GLN 34 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.62 1d0wA15 ARG 35 H 0.07 -0.03 -0.46 -0.55 8.46 7.47 1d0wA15 ARG 35 HA 0.02 0.12 0.25 -0.75 4.34 3.98 1d0wA15 ARG 35 HB2 0.02 0.22 -0.02 -0.04 1.90 2.08 1d0wA15 ARG 35 HB3 0.05 -0.06 0.02 -0.04 1.80 1.76 1d0wA15 ARG 35 HG2 -0.00 -0.05 0.10 -0.04 1.67 1.68 1d0wA15 ARG 35 HG3 0.00 0.04 0.13 -0.04 1.67 1.80 1d0wA15 ARG 35 HD2 0.00 -0.03 0.04 -0.04 3.22 3.19 1d0wA15 ARG 35 HD3 0.01 0.02 0.04 -0.04 3.22 3.26 1d0wA15 TYR 36 H 0.09 0.23 -0.32 -0.55 8.29 7.75 1d0wA15 TYR 36 HA -0.01 0.21 0.54 -0.75 4.56 4.56 1d0wA15 TYR 36 HB2 -0.01 0.01 -0.31 -0.04 3.06 2.71 1d0wA15 TYR 36 HB3 -0.01 -0.01 0.01 -0.04 2.98 2.93 1d0wA15 TYR 36 HD2 -0.00 0.02 0.01 -0.04 7.15 7.13 1d0wA15 TYR 36 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.80