============================================================================= 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 10.256 -4.932 3.608 -99.200 -91.000 TYR 3 0.840 4.728 1.096 0.300 -99.200 -91.000 TYR 12 0.840 18.769 5.641 6.047 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0wA13 ARG 25 H 0.05 0.15 0.05 -0.55 8.46 8.15 1d0wA13 ARG 25 HA 0.13 0.01 0.22 -0.75 4.34 3.94 1d0wA13 ARG 25 HB2 0.08 -0.06 0.04 -0.04 1.90 1.91 1d0wA13 ARG 25 HB3 0.05 0.03 -0.03 -0.04 1.80 1.80 1d0wA13 ARG 25 HG2 0.03 0.01 0.03 -0.04 1.67 1.71 1d0wA13 ARG 25 HG3 0.03 -0.01 0.03 -0.04 1.67 1.67 1d0wA13 ARG 25 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 1d0wA13 ARG 25 HD3 0.00 0.01 -0.00 -0.04 3.22 3.20 1d0wA13 HIS 26 H 0.21 0.20 -0.05 -0.55 8.41 8.23 1d0wA13 HIS 26 HA 0.04 0.10 0.71 -0.75 4.63 4.73 1d0wA13 HIS 26 HB2 0.04 -0.02 -0.04 -0.04 3.26 3.20 1d0wA13 HIS 26 HB3 0.03 0.04 0.14 -0.04 3.20 3.37 1d0wA13 HIS 26 HD2 0.01 0.03 -0.02 -0.04 6.97 6.94 1d0wA13 HIS 26 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 1d0wA13 TYR 27 H 0.28 0.12 -0.09 -0.55 8.29 8.05 1d0wA13 TYR 27 HA 0.00 0.27 0.82 -0.75 4.56 4.90 1d0wA13 TYR 27 HB2 -0.00 0.08 0.03 -0.04 3.06 3.13 1d0wA13 TYR 27 HB3 0.01 0.03 -0.00 -0.04 2.98 2.98 1d0wA13 TYR 27 HD2 0.00 0.04 -0.04 -0.04 7.15 7.11 1d0wA13 TYR 27 HE2 -0.01 0.07 0.01 -0.04 6.85 6.88 1d0wA13 LYS 28 H -1.80 0.13 0.11 -0.55 8.42 6.31 1d0wA13 LYS 28 HA -0.39 0.10 0.41 -0.75 4.32 3.69 1d0wA13 LYS 28 HB2 -1.03 0.05 0.14 -0.04 1.87 0.99 1d0wA13 LYS 28 HB3 -0.56 0.00 0.10 -0.04 1.79 1.28 1d0wA13 LYS 28 HG2 -0.24 -0.00 0.06 -0.04 1.46 1.24 1d0wA13 LYS 28 HG3 -0.23 0.05 0.01 -0.04 1.46 1.25 1d0wA13 LYS 28 HD2 -0.21 0.04 -0.11 -0.04 1.69 1.38 1d0wA13 LYS 28 HD3 -0.24 -0.02 -0.66 -0.04 1.68 0.72 1d0wA13 LYS 28 HE2 -0.15 -0.02 -0.07 -0.04 2.99 2.71 1d0wA13 LYS 28 HE3 -0.14 0.05 -0.07 -0.04 2.99 2.79 1d0wA13 ASN 29 H -0.34 0.03 -0.42 -0.55 8.53 7.25 1d0wA13 ASN 29 HA -0.20 0.07 0.22 -0.75 4.76 4.09 1d0wA13 ASN 29 HB2 -0.43 -0.02 0.03 -0.04 2.88 2.43 1d0wA13 ASN 29 HB3 -0.42 0.06 -0.10 -0.04 2.79 2.29 1d0wA13 ASN 29 HD21 -0.13 0.00 -0.01 -0.04 7.03 6.86 1d0wA13 ASN 29 HD22 -0.06 0.06 0.02 -0.04 7.74 7.72 1d0wA13 LEU 30 H -0.12 0.39 -1.01 -0.55 8.37 7.08 1d0wA13 LEU 30 HA -0.02 0.15 0.69 -0.75 4.35 4.42 1d0wA13 LEU 30 HB2 -0.02 0.03 0.10 -0.04 1.64 1.71 1d0wA13 LEU 30 HB3 0.00 -0.04 0.05 -0.04 1.64 1.62 1d0wA13 LEU 30 HG -0.02 -0.05 -0.19 -0.04 1.64 1.33 1d0wA13 LEU 30 HD13 0.05 -0.01 0.09 -0.04 0.93 1.02 1d0wA13 LEU 30 HD23 0.03 0.02 -0.03 -0.04 0.89 0.86 1d0wA13 LEU 31 H -0.08 0.40 0.23 -0.55 8.37 8.37 1d0wA13 LEU 31 HA -0.02 0.06 0.47 -0.75 4.35 4.10 1d0wA13 LEU 31 HB2 -0.10 0.11 0.15 -0.04 1.64 1.77 1d0wA13 LEU 31 HB3 -0.05 -0.01 0.12 -0.04 1.64 1.66 1d0wA13 LEU 31 HG -0.07 0.00 0.19 -0.04 1.64 1.73 1d0wA13 LEU 31 HD13 -0.06 -0.02 0.07 -0.04 0.93 0.88 1d0wA13 LEU 31 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 1d0wA13 GLU 32 H -0.08 0.05 -0.82 -0.55 8.60 7.20 1d0wA13 GLU 32 HA -0.01 0.16 0.60 -0.75 4.29 4.28 1d0wA13 GLU 32 HB2 -0.15 -0.08 -0.04 -0.04 2.09 1.79 1d0wA13 GLU 32 HB3 -0.14 0.00 0.13 -0.04 1.99 1.94 1d0wA13 GLU 32 HG2 -0.31 -0.01 -0.05 -0.04 2.34 1.93 1d0wA13 GLU 32 HG3 -0.38 0.05 -0.08 -0.04 2.34 1.89 1d0wA13 ARG 33 H 0.01 0.39 -0.67 -0.55 8.46 7.64 1d0wA13 ARG 33 HA 0.04 0.20 0.83 -0.75 4.34 4.66 1d0wA13 ARG 33 HB2 0.01 0.22 0.24 -0.04 1.90 2.32 1d0wA13 ARG 33 HB3 0.02 -0.02 0.01 -0.04 1.80 1.77 1d0wA13 ARG 33 HG2 -0.01 0.26 0.07 -0.04 1.67 1.96 1d0wA13 ARG 33 HG3 0.01 -0.08 0.09 -0.04 1.67 1.65 1d0wA13 ARG 33 HD2 0.02 -0.02 0.01 -0.04 3.22 3.20 1d0wA13 ARG 33 HD3 0.03 0.05 0.05 -0.04 3.22 3.30 1d0wA13 GLN 34 H 0.03 0.18 0.07 -0.55 8.47 8.20 1d0wA13 GLN 34 HA 0.02 0.02 0.36 -0.75 4.36 4.00 1d0wA13 GLN 34 HB2 0.04 -0.03 0.03 -0.04 2.15 2.15 1d0wA13 GLN 34 HB3 0.01 0.04 -0.05 -0.04 2.02 1.98 1d0wA13 GLN 34 HG2 0.01 0.00 0.09 -0.04 2.40 2.46 1d0wA13 GLN 34 HG3 0.02 0.02 0.11 -0.04 2.39 2.49 1d0wA13 GLN 34 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 1d0wA13 GLN 34 HE22 0.01 -0.01 0.03 -0.04 7.69 7.68 1d0wA13 ARG 35 H 0.06 0.00 -0.48 -0.55 8.46 7.48 1d0wA13 ARG 35 HA -0.03 0.20 0.64 -0.75 4.34 4.40 1d0wA13 ARG 35 HB2 -0.03 -0.00 -0.33 -0.04 1.90 1.50 1d0wA13 ARG 35 HB3 -0.07 -0.04 0.03 -0.04 1.80 1.67 1d0wA13 ARG 35 HG2 -0.13 -0.04 0.12 -0.04 1.67 1.57 1d0wA13 ARG 35 HG3 -0.07 0.05 0.11 -0.04 1.67 1.73 1d0wA13 ARG 35 HD2 -0.03 0.03 0.00 -0.04 3.22 3.18 1d0wA13 ARG 35 HD3 -0.05 -0.04 -0.00 -0.04 3.22 3.08 1d0wA13 TYR 36 H 0.08 0.56 -0.17 -0.55 8.29 8.21 1d0wA13 TYR 36 HA -0.01 0.17 0.60 -0.75 4.56 4.56 1d0wA13 TYR 36 HB2 -0.02 -0.15 -0.31 -0.04 3.06 2.53 1d0wA13 TYR 36 HB3 -0.02 0.11 0.08 -0.04 2.98 3.11 1d0wA13 TYR 36 HD2 -0.02 -0.03 -0.07 -0.04 7.15 6.99 1d0wA13 TYR 36 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.75