============================================================================= 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 6.685 -5.670 -3.235 -99.200 -91.000 TYR 3 0.840 6.010 -0.946 -4.552 -99.200 -91.000 TYR 12 0.840 18.270 -0.919 5.427 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0wA1 ARG 25 H -0.07 0.17 0.06 -0.55 8.46 8.07 1d0wA1 ARG 25 HA -0.02 0.01 0.23 -0.75 4.34 3.82 1d0wA1 ARG 25 HB2 -0.03 0.03 0.05 -0.04 1.90 1.92 1d0wA1 ARG 25 HB3 -0.11 -0.06 0.07 -0.04 1.80 1.66 1d0wA1 ARG 25 HG2 0.04 0.01 -0.30 -0.04 1.67 1.38 1d0wA1 ARG 25 HG3 0.01 0.00 -0.03 -0.04 1.67 1.61 1d0wA1 ARG 25 HD2 0.07 0.00 -0.03 -0.04 3.22 3.22 1d0wA1 ARG 25 HD3 0.04 0.02 -0.04 -0.04 3.22 3.20 1d0wA1 HIS 26 H -0.58 0.18 -0.00 -0.55 8.41 7.47 1d0wA1 HIS 26 HA -0.06 0.22 0.73 -0.75 4.63 4.76 1d0wA1 HIS 26 HB2 -0.15 0.05 0.15 -0.04 3.26 3.28 1d0wA1 HIS 26 HB3 -0.07 0.03 -0.00 -0.04 3.20 3.12 1d0wA1 HIS 26 HD2 -0.02 0.01 0.00 -0.04 6.97 6.93 1d0wA1 HIS 26 HE1 0.03 0.02 -0.02 -0.04 7.75 7.74 1d0wA1 TYR 27 H 0.03 0.12 -0.54 -0.55 8.29 7.34 1d0wA1 TYR 27 HA 0.04 0.23 0.77 -0.75 4.56 4.85 1d0wA1 TYR 27 HB2 -0.10 -0.04 -0.01 -0.04 3.06 2.87 1d0wA1 TYR 27 HB3 -0.02 0.05 -0.03 -0.04 2.98 2.95 1d0wA1 TYR 27 HD2 -0.11 -0.07 -0.05 -0.04 7.15 6.88 1d0wA1 TYR 27 HE2 0.09 0.00 -0.01 -0.04 6.85 6.89 1d0wA1 LYS 28 H 0.12 0.14 0.05 -0.55 8.42 8.17 1d0wA1 LYS 28 HA 0.07 0.10 0.39 -0.75 4.32 4.12 1d0wA1 LYS 28 HB2 0.04 0.03 0.13 -0.04 1.87 2.03 1d0wA1 LYS 28 HB3 0.04 -0.01 0.12 -0.04 1.79 1.90 1d0wA1 LYS 28 HG2 0.04 0.01 0.01 -0.04 1.46 1.48 1d0wA1 LYS 28 HG3 0.03 0.03 0.01 -0.04 1.46 1.49 1d0wA1 LYS 28 HD2 0.03 0.02 -0.05 -0.04 1.69 1.66 1d0wA1 LYS 28 HD3 0.05 0.00 -0.29 -0.04 1.68 1.40 1d0wA1 LYS 28 HE2 0.03 0.01 -0.06 -0.04 2.99 2.94 1d0wA1 LYS 28 HE3 0.05 0.04 -0.09 -0.04 2.99 2.95 1d0wA1 ASN 29 H 0.04 0.10 -0.21 -0.55 8.53 7.91 1d0wA1 ASN 29 HA 0.06 0.16 0.42 -0.75 4.76 4.64 1d0wA1 ASN 29 HB2 0.00 0.01 0.04 -0.04 2.88 2.89 1d0wA1 ASN 29 HB3 -0.04 0.07 0.11 -0.04 2.79 2.89 1d0wA1 ASN 29 HD21 0.09 0.01 0.00 -0.04 7.03 7.09 1d0wA1 ASN 29 HD22 0.04 0.02 0.02 -0.04 7.74 7.77 1d0wA1 LEU 30 H 0.04 0.49 -0.84 -0.55 8.37 7.51 1d0wA1 LEU 30 HA -0.03 0.20 0.72 -0.75 4.35 4.48 1d0wA1 LEU 30 HB2 -0.05 0.03 -0.08 -0.04 1.64 1.50 1d0wA1 LEU 30 HB3 0.00 0.15 0.03 -0.04 1.64 1.78 1d0wA1 LEU 30 HG 0.03 -0.03 -0.10 -0.04 1.64 1.50 1d0wA1 LEU 30 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1d0wA1 LEU 30 HD23 -0.04 0.00 0.03 -0.04 0.89 0.84 1d0wA1 LEU 31 H 0.05 0.35 0.13 -0.55 8.37 8.35 1d0wA1 LEU 31 HA 0.03 0.05 0.41 -0.75 4.35 4.09 1d0wA1 LEU 31 HB2 0.04 0.01 0.11 -0.04 1.64 1.76 1d0wA1 LEU 31 HB3 0.06 -0.00 0.14 -0.04 1.64 1.79 1d0wA1 LEU 31 HG 0.06 0.11 0.18 -0.04 1.64 1.94 1d0wA1 LEU 31 HD13 0.04 -0.00 -0.14 -0.04 0.93 0.78 1d0wA1 LEU 31 HD23 0.06 -0.02 0.01 -0.04 0.89 0.91 1d0wA1 GLU 32 H 0.05 0.03 -1.02 -0.55 8.60 7.11 1d0wA1 GLU 32 HA 0.07 0.13 0.57 -0.75 4.29 4.31 1d0wA1 GLU 32 HB2 0.10 -0.04 -0.04 -0.04 2.09 2.07 1d0wA1 GLU 32 HB3 0.13 0.01 0.08 -0.04 1.99 2.17 1d0wA1 GLU 32 HG2 0.05 -0.01 -0.08 -0.04 2.34 2.26 1d0wA1 GLU 32 HG3 0.06 0.17 0.01 -0.04 2.34 2.54 1d0wA1 ARG 33 H 0.04 0.41 -0.48 -0.55 8.46 7.88 1d0wA1 ARG 33 HA 0.03 0.18 0.75 -0.75 4.34 4.55 1d0wA1 ARG 33 HB2 -0.06 -0.04 0.05 -0.04 1.90 1.80 1d0wA1 ARG 33 HB3 -0.06 0.10 0.13 -0.04 1.80 1.93 1d0wA1 ARG 33 HG2 -0.02 -0.04 0.10 -0.04 1.67 1.66 1d0wA1 ARG 33 HG3 0.01 -0.17 0.15 -0.04 1.67 1.61 1d0wA1 ARG 33 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1d0wA1 ARG 33 HD3 -0.00 0.01 -0.20 -0.04 3.22 2.98 1d0wA1 GLN 34 H 0.03 0.15 0.01 -0.55 8.47 8.12 1d0wA1 GLN 34 HA 0.03 0.05 0.36 -0.75 4.36 4.04 1d0wA1 GLN 34 HB2 0.03 0.01 0.03 -0.04 2.15 2.18 1d0wA1 GLN 34 HB3 0.02 0.02 0.02 -0.04 2.02 2.04 1d0wA1 GLN 34 HG2 0.02 0.01 0.10 -0.04 2.40 2.48 1d0wA1 GLN 34 HG3 0.02 0.01 0.05 -0.04 2.39 2.43 1d0wA1 GLN 34 HE21 0.01 0.00 0.02 -0.04 6.97 6.96 1d0wA1 GLN 34 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 1d0wA1 ARG 35 H 0.07 0.07 -0.60 -0.55 8.46 7.45 1d0wA1 ARG 35 HA 0.04 0.20 0.79 -0.75 4.34 4.61 1d0wA1 ARG 35 HB2 0.03 0.01 0.05 -0.04 1.90 1.95 1d0wA1 ARG 35 HB3 0.02 0.00 0.12 -0.04 1.80 1.89 1d0wA1 ARG 35 HG2 0.02 0.07 -0.17 -0.04 1.67 1.56 1d0wA1 ARG 35 HG3 0.03 -0.09 -0.22 -0.04 1.67 1.35 1d0wA1 ARG 35 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.15 1d0wA1 ARG 35 HD3 0.02 0.00 -0.02 -0.04 3.22 3.18 1d0wA1 TYR 36 H 0.15 0.48 -0.38 -0.55 8.29 7.99 1d0wA1 TYR 36 HA 0.00 0.16 0.47 -0.75 4.56 4.43 1d0wA1 TYR 36 HB2 0.00 0.13 0.17 -0.04 3.06 3.33 1d0wA1 TYR 36 HB3 0.00 -0.04 0.10 -0.04 2.98 3.00 1d0wA1 TYR 36 HD2 0.00 0.17 0.07 -0.04 7.15 7.35 1d0wA1 TYR 36 HE2 0.00 -0.05 0.02 -0.04 6.85 6.79