============================================================================= 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 10.716 -5.709 -2.273 -99.200 -91.000 TYR 3 0.840 6.941 2.207 -4.045 -99.200 -91.000 TYR 12 0.840 23.186 2.164 4.638 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0wA16 ARG 25 H 0.03 0.18 0.07 -0.55 8.46 8.19 1d0wA16 ARG 25 HA 0.04 0.02 0.24 -0.75 4.34 3.88 1d0wA16 ARG 25 HB2 0.07 -0.05 0.06 -0.04 1.90 1.94 1d0wA16 ARG 25 HB3 0.07 0.04 -0.07 -0.04 1.80 1.80 1d0wA16 ARG 25 HG2 0.03 0.02 0.04 -0.04 1.67 1.71 1d0wA16 ARG 25 HG3 0.03 -0.01 0.04 -0.04 1.67 1.69 1d0wA16 ARG 25 HD2 0.03 0.02 -0.00 -0.04 3.22 3.22 1d0wA16 ARG 25 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 1d0wA16 HIS 26 H 0.16 0.20 -0.00 -0.55 8.41 8.22 1d0wA16 HIS 26 HA 0.03 0.21 0.80 -0.75 4.63 4.92 1d0wA16 HIS 26 HB2 0.03 0.02 -0.10 -0.04 3.26 3.17 1d0wA16 HIS 26 HB3 0.04 0.02 0.13 -0.04 3.20 3.35 1d0wA16 HIS 26 HD2 0.01 0.01 -0.02 -0.04 6.97 6.92 1d0wA16 HIS 26 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.66 1d0wA16 TYR 27 H 0.13 0.06 -0.20 -0.55 8.29 7.73 1d0wA16 TYR 27 HA 0.06 0.28 0.87 -0.75 4.56 5.02 1d0wA16 TYR 27 HB2 0.04 0.01 -0.07 -0.04 3.06 2.99 1d0wA16 TYR 27 HB3 0.01 -0.05 0.11 -0.04 2.98 3.01 1d0wA16 TYR 27 HD2 0.02 0.00 -0.07 -0.04 7.15 7.06 1d0wA16 TYR 27 HE2 0.01 0.03 -0.01 -0.04 6.85 6.84 1d0wA16 LYS 28 H 0.16 0.13 0.09 -0.55 8.42 8.25 1d0wA16 LYS 28 HA 0.08 0.12 0.38 -0.75 4.32 4.15 1d0wA16 LYS 28 HB2 0.06 0.04 0.13 -0.04 1.87 2.06 1d0wA16 LYS 28 HB3 0.02 -0.01 0.09 -0.04 1.79 1.85 1d0wA16 LYS 28 HG2 0.02 0.06 -0.03 -0.04 1.46 1.46 1d0wA16 LYS 28 HG3 0.01 0.02 -0.14 -0.04 1.46 1.32 1d0wA16 LYS 28 HD2 0.06 -0.04 0.05 -0.04 1.69 1.71 1d0wA16 LYS 28 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 1d0wA16 LYS 28 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 1d0wA16 LYS 28 HE3 0.02 0.04 -0.02 -0.04 2.99 2.99 1d0wA16 ASN 29 H -0.03 0.06 -0.23 -0.55 8.53 7.78 1d0wA16 ASN 29 HA -0.06 0.13 0.21 -0.75 4.76 4.28 1d0wA16 ASN 29 HB2 -0.15 0.07 0.04 -0.04 2.88 2.79 1d0wA16 ASN 29 HB3 -0.11 0.03 0.04 -0.04 2.79 2.72 1d0wA16 ASN 29 HD21 -0.58 0.04 -0.08 -0.04 7.03 6.37 1d0wA16 ASN 29 HD22 -2.07 -0.00 -0.10 -0.04 7.74 5.52 1d0wA16 LEU 30 H -0.08 0.21 -1.24 -0.55 8.37 6.71 1d0wA16 LEU 30 HA -0.08 0.17 0.75 -0.75 4.35 4.45 1d0wA16 LEU 30 HB2 -0.02 0.03 -0.04 -0.04 1.64 1.57 1d0wA16 LEU 30 HB3 -0.12 0.08 0.04 -0.04 1.64 1.60 1d0wA16 LEU 30 HG -0.20 0.01 -0.11 -0.04 1.64 1.30 1d0wA16 LEU 30 HD13 -0.07 -0.01 -0.08 -0.04 0.93 0.73 1d0wA16 LEU 30 HD23 -0.21 -0.00 0.03 -0.04 0.89 0.67 1d0wA16 LEU 31 H -0.13 0.55 0.18 -0.55 8.37 8.42 1d0wA16 LEU 31 HA -0.08 0.03 0.40 -0.75 4.35 3.94 1d0wA16 LEU 31 HB2 -0.02 0.02 0.16 -0.04 1.64 1.75 1d0wA16 LEU 31 HB3 -0.02 0.01 0.03 -0.04 1.64 1.63 1d0wA16 LEU 31 HG -0.29 0.03 0.08 -0.04 1.64 1.41 1d0wA16 LEU 31 HD13 0.14 -0.01 -0.02 -0.04 0.93 0.99 1d0wA16 LEU 31 HD23 -0.09 0.00 0.04 -0.04 0.89 0.80 1d0wA16 GLU 32 H -0.05 0.55 -0.35 -0.55 8.60 8.21 1d0wA16 GLU 32 HA -0.03 0.18 0.62 -0.75 4.29 4.30 1d0wA16 GLU 32 HB2 -0.02 0.08 -0.07 -0.04 2.09 2.05 1d0wA16 GLU 32 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.99 1d0wA16 GLU 32 HG2 0.01 0.07 -0.05 -0.04 2.34 2.32 1d0wA16 GLU 32 HG3 -0.00 -0.09 -0.19 -0.04 2.34 2.01 1d0wA16 ARG 33 H -0.08 0.60 -0.48 -0.55 8.46 7.95 1d0wA16 ARG 33 HA -0.13 0.13 0.68 -0.75 4.34 4.27 1d0wA16 ARG 33 HB2 -0.10 -0.06 0.10 -0.04 1.90 1.80 1d0wA16 ARG 33 HB3 -0.09 0.34 0.08 -0.04 1.80 2.09 1d0wA16 ARG 33 HG2 -0.07 -0.09 0.14 -0.04 1.67 1.61 1d0wA16 ARG 33 HG3 -0.09 0.06 0.08 -0.04 1.67 1.68 1d0wA16 ARG 33 HD2 -0.07 -0.04 -0.11 -0.04 3.22 2.96 1d0wA16 ARG 33 HD3 -0.11 -0.01 -0.34 -0.04 3.22 2.72 1d0wA16 GLN 34 H -0.10 0.18 -0.05 -0.55 8.47 7.96 1d0wA16 GLN 34 HA -0.16 0.17 0.72 -0.75 4.36 4.33 1d0wA16 GLN 34 HB2 -0.07 0.03 0.04 -0.04 2.15 2.12 1d0wA16 GLN 34 HB3 -0.07 0.00 0.05 -0.04 2.02 1.97 1d0wA16 GLN 34 HG2 -0.08 0.03 -0.04 -0.04 2.40 2.27 1d0wA16 GLN 34 HG3 -0.08 0.02 -0.03 -0.04 2.39 2.26 1d0wA16 GLN 34 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.89 1d0wA16 GLN 34 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.58 1d0wA16 ARG 35 H -0.09 0.06 -0.26 -0.55 8.46 7.62 1d0wA16 ARG 35 HA -0.01 0.21 0.78 -0.75 4.34 4.56 1d0wA16 ARG 35 HB2 -0.02 0.07 0.16 -0.04 1.90 2.08 1d0wA16 ARG 35 HB3 0.01 0.02 0.15 -0.04 1.80 1.94 1d0wA16 ARG 35 HG2 -0.01 0.04 -0.05 -0.04 1.67 1.61 1d0wA16 ARG 35 HG3 -0.03 -0.08 -0.21 -0.04 1.67 1.31 1d0wA16 ARG 35 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1d0wA16 ARG 35 HD3 -0.01 0.04 0.04 -0.04 3.22 3.24 1d0wA16 TYR 36 H -0.24 0.21 -0.62 -0.55 8.29 7.09 1d0wA16 TYR 36 HA -0.01 0.12 0.06 -0.75 4.56 3.98 1d0wA16 TYR 36 HB2 -0.01 -0.02 -0.16 -0.04 3.06 2.84 1d0wA16 TYR 36 HB3 -0.01 -0.00 0.00 -0.04 2.98 2.93 1d0wA16 TYR 36 HD2 -0.01 -0.00 -0.02 -0.04 7.15 7.08 1d0wA16 TYR 36 HE2 -0.01 -0.02 0.00 -0.04 6.85 6.79