============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 2 0.840 23.150 20.819 -37.471 -99.200 -91.000 TYR 10 0.840 16.215 14.013 -36.312 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ik5B1 ALA 63 HA 0.01 0.02 0.21 -0.75 4.34 3.82 3ik5B1 ALA 63 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 3ik5B1 TYR 64 H 0.15 0.22 0.14 -0.55 8.29 8.24 3ik5B1 TYR 64 HA -0.03 0.13 0.61 -0.75 4.56 4.52 3ik5B1 TYR 64 HB2 -0.01 0.05 0.12 -0.04 3.06 3.17 3ik5B1 TYR 64 HB3 -0.01 -0.01 0.17 -0.04 2.98 3.09 3ik5B1 TYR 64 HD2 -0.01 -0.00 -0.01 -0.04 7.15 7.08 3ik5B1 TYR 64 HE2 -0.00 0.02 -0.02 -0.04 6.85 6.81 3ik5B1 GLN 65 H 0.07 0.17 0.04 -0.55 8.47 8.20 3ik5B1 GLN 65 HA -0.23 0.11 0.47 -0.75 4.36 3.95 3ik5B1 GLN 65 HB2 0.03 0.03 0.09 -0.04 2.15 2.27 3ik5B1 GLN 65 HB3 0.02 0.02 0.11 -0.04 2.02 2.12 3ik5B1 GLN 65 HG2 -0.02 0.03 -0.27 -0.04 2.40 2.10 3ik5B1 GLN 65 HG3 -0.03 -0.02 -0.03 -0.04 2.39 2.27 3ik5B1 GLN 65 HE21 0.02 0.02 -0.02 -0.04 6.97 6.95 3ik5B1 GLN 65 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 3ik5B1 GLN 66 H -0.04 0.14 -0.25 -0.55 8.47 7.78 3ik5B1 GLN 66 HA -0.06 0.09 0.42 -0.75 4.36 4.05 3ik5B1 GLN 66 HB2 -0.02 0.01 0.06 -0.04 2.15 2.16 3ik5B1 GLN 66 HB3 -0.03 0.07 0.02 -0.04 2.02 2.04 3ik5B1 GLN 66 HG2 -0.04 0.01 -0.16 -0.04 2.40 2.17 3ik5B1 GLN 66 HG3 -0.03 0.00 0.03 -0.04 2.39 2.35 3ik5B1 GLN 66 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 3ik5B1 GLN 66 HE22 -0.02 0.00 -0.02 -0.04 7.69 7.61 3ik5B1 GLY 67 H -0.10 0.33 -0.44 -0.55 8.43 7.67 3ik5B1 GLY 67 HA2 -0.09 0.04 0.45 -0.51 4.01 3.90 3ik5B1 GLY 67 HA3 -0.11 0.12 0.32 -0.51 4.01 3.83 3ik5B1 GLN 68 H -0.34 0.46 -0.10 -0.55 8.47 7.94 3ik5B1 GLN 68 HA -0.41 0.04 0.50 -0.75 4.36 3.73 3ik5B1 GLN 68 HB2 -0.47 0.09 0.16 -0.04 2.15 1.89 3ik5B1 GLN 68 HB3 -0.72 -0.03 0.03 -0.04 2.02 1.25 3ik5B1 GLN 68 HG2 -0.33 -0.03 0.05 -0.04 2.40 2.05 3ik5B1 GLN 68 HG3 -0.64 0.13 0.11 -0.04 2.39 1.95 3ik5B1 GLN 68 HE21 -0.15 -0.03 -0.02 -0.04 6.97 6.74 3ik5B1 GLN 68 HE22 -0.34 0.03 0.03 -0.04 7.69 7.37 3ik5B1 ASN 69 H -0.29 0.49 -0.19 -0.55 8.53 7.99 3ik5B1 ASN 69 HA -0.22 0.01 0.46 -0.75 4.76 4.25 3ik5B1 ASN 69 HB2 -0.07 0.07 0.13 -0.04 2.88 2.96 3ik5B1 ASN 69 HB3 -0.07 0.08 0.06 -0.04 2.79 2.82 3ik5B1 ASN 69 HD21 0.03 0.13 0.00 -0.04 7.03 7.15 3ik5B1 ASN 69 HD22 -0.01 -0.01 -0.10 -0.04 7.74 7.59 3ik5B1 GLN 70 H -0.16 0.38 -0.35 -0.55 8.47 7.79 3ik5B1 GLN 70 HA -0.05 0.03 0.49 -0.75 4.36 4.08 3ik5B1 LEU 71 H -0.20 0.35 -0.18 -0.55 8.37 7.79 3ik5B1 LEU 71 HA -0.04 0.03 0.48 -0.75 4.35 4.06 3ik5B1 LEU 71 HB2 -0.25 0.15 0.20 -0.04 1.64 1.69 3ik5B1 LEU 71 HB3 -0.04 -0.05 0.04 -0.04 1.64 1.54 3ik5B1 LEU 71 HG -0.15 0.27 0.12 -0.04 1.64 1.84 3ik5B1 LEU 71 HD13 -0.09 -0.03 0.00 -0.04 0.93 0.78 3ik5B1 LEU 71 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 3ik5B1 TYR 72 H -0.25 0.59 -0.05 -0.55 8.29 8.03 3ik5B1 TYR 72 HA -0.02 -0.02 0.35 -0.75 4.56 4.12 3ik5B1 TYR 72 HB2 -0.03 0.20 0.10 -0.04 3.06 3.30 3ik5B1 TYR 72 HB3 -0.02 -0.13 -0.14 -0.04 2.98 2.65 3ik5B1 TYR 72 HD2 -0.03 -0.03 -0.07 -0.04 7.15 6.98 3ik5B1 TYR 72 HE2 -0.04 -0.03 -0.06 -0.04 6.85 6.68 3ik5B1 ASN 73 H 0.06 0.46 -0.32 -0.55 8.53 8.18 3ik5B1 ASN 73 HA 0.05 -0.04 0.43 -0.75 4.76 4.44 3ik5B1 ASN 73 HB2 0.01 0.19 0.12 -0.04 2.88 3.16 3ik5B1 ASN 73 HB3 0.02 -0.08 0.09 -0.04 2.79 2.77 3ik5B1 ASN 73 HD21 0.00 -0.06 -0.03 -0.04 7.03 6.90 3ik5B1 ASN 73 HD22 -0.00 -0.05 0.05 -0.04 7.74 7.70 3ik5B1 GLU 74 H 0.03 0.48 -0.43 -0.55 8.60 8.13 3ik5B1 GLU 74 HA 0.01 0.03 0.52 -0.75 4.29 4.10 3ik5B1 GLU 74 HB2 0.02 0.12 0.11 -0.04 2.09 2.30 3ik5B1 GLU 74 HB3 0.01 -0.08 0.10 -0.04 1.99 1.99 3ik5B1 GLU 74 HG2 0.00 -0.06 0.05 -0.04 2.34 2.30 3ik5B1 GLU 74 HG3 0.00 0.18 0.17 -0.04 2.34 2.66 3ik5B1 LEU 75 H 0.05 0.51 -0.18 -0.55 8.37 8.20 3ik5B1 LEU 75 HA 0.01 0.12 0.76 -0.75 4.35 4.50 3ik5B1 LEU 75 HB2 0.02 0.03 0.01 -0.04 1.64 1.67 3ik5B1 LEU 75 HB3 0.01 -0.05 0.12 -0.04 1.64 1.68 3ik5B1 LEU 75 HG 0.06 0.08 0.00 -0.04 1.64 1.74 3ik5B1 LEU 75 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.88 3ik5B1 LEU 75 HD23 0.02 0.00 -0.15 -0.04 0.89 0.72 3ik5B1 ASN 76 H 0.02 0.34 -0.53 -0.55 8.53 7.82 3ik5B1 ASN 76 HA 0.02 0.05 0.32 -0.75 4.76 4.39 3ik5B1 ASN 76 HB2 0.00 0.18 0.08 -0.04 2.88 3.10 3ik5B1 ASN 76 HB3 0.00 -0.09 0.19 -0.04 2.79 2.85 3ik5B1 ASN 76 HD21 0.00 -0.03 -0.03 -0.04 7.03 6.94 3ik5B1 ASN 76 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.65 3ik5B1 LEU 77 H 0.04 0.34 -0.17 -0.55 8.37 8.04 3ik5B1 LEU 77 HA -0.01 0.13 0.64 -0.75 4.35 4.35 3ik5B1 LEU 77 HB2 -0.04 -0.01 -0.08 -0.04 1.64 1.46 3ik5B1 LEU 77 HB3 -0.12 -0.08 -0.00 -0.04 1.64 1.39 3ik5B1 LEU 77 HG -0.03 0.19 -0.63 -0.04 1.64 1.13 3ik5B1 LEU 77 HD13 -0.11 -0.02 -0.06 -0.04 0.93 0.70 3ik5B1 LEU 77 HD23 -0.05 0.01 0.04 -0.04 0.89 0.85 3ik5B1 GLY 78 H -0.01 0.16 -0.01 -0.55 8.43 8.02 3ik5B1 GLY 78 HA2 0.03 0.03 0.17 -0.51 4.01 3.73 3ik5B1 GLY 78 HA3 0.10 0.14 0.33 -0.51 4.01 4.07