============================================================================= 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. HIS 3 0.900 -7.233 43.776 111.374 -99.200 -91.000 TYR 11 0.840 14.438 43.854 102.749 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ou8C1 GLY 97 HA2 0.01 -0.02 0.10 -0.51 4.01 3.59 1ou8C1 GLY 97 HA3 -0.03 -0.04 0.15 -0.51 4.01 3.58 1ou8C1 ARG 98 H -0.01 0.19 0.06 -0.55 8.46 8.15 1ou8C1 ARG 98 HA -0.09 0.01 0.54 -0.75 4.34 4.03 1ou8C1 ARG 98 HB2 -0.02 -0.02 0.11 -0.04 1.90 1.92 1ou8C1 ARG 98 HB3 0.00 -0.03 0.12 -0.04 1.80 1.85 1ou8C1 ARG 98 HG2 0.01 0.23 -0.17 -0.04 1.67 1.69 1ou8C1 ARG 98 HG3 -0.02 -0.04 0.04 -0.04 1.67 1.61 1ou8C1 ARG 98 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.15 1ou8C1 ARG 98 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 1ou8C1 HIS 99 H -0.10 0.09 0.23 -0.55 8.41 8.07 1ou8C1 HIS 99 HA 0.00 0.03 0.47 -0.75 4.63 4.38 1ou8C1 HIS 99 HB2 0.00 -0.04 0.14 -0.04 3.26 3.32 1ou8C1 HIS 99 HB3 0.00 0.06 0.03 -0.04 3.20 3.26 1ou8C1 HIS 99 HD2 0.00 0.02 -0.13 -0.04 6.97 6.82 1ou8C1 HIS 99 HE1 0.00 -0.04 0.02 -0.04 7.75 7.69 1ou8C1 GLY 100 H 0.07 0.08 0.10 -0.55 8.43 8.13 1ou8C1 GLY 100 HA2 0.04 0.17 0.75 -0.51 4.01 4.47 1ou8C1 GLY 100 HA3 0.03 -0.02 0.38 -0.51 4.01 3.90 1ou8C1 ALA 101 H 0.02 0.10 0.11 -0.55 8.40 8.08 1ou8C1 ALA 101 HA 0.01 0.17 0.71 -0.75 4.34 4.48 1ou8C1 ALA 101 HB3 0.01 -0.01 0.07 -0.04 1.41 1.45 1ou8C1 ALA 102 H 0.00 0.07 0.14 -0.55 8.40 8.06 1ou8C1 ALA 102 HA -0.01 0.13 0.45 -0.75 4.34 4.16 1ou8C1 ALA 102 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 1ou8C1 ASN 103 H 0.01 -0.02 -0.04 -0.55 8.53 7.93 1ou8C1 ASN 103 HA 0.02 0.10 0.55 -0.75 4.76 4.68 1ou8C1 ASN 103 HB2 0.03 0.04 0.05 -0.04 2.88 2.96 1ou8C1 ASN 103 HB3 0.02 -0.03 0.05 -0.04 2.79 2.79 1ou8C1 ASN 103 HD21 0.00 -0.03 -0.07 -0.04 7.03 6.90 1ou8C1 ASN 103 HD22 0.02 0.03 -0.09 -0.04 7.74 7.66 1ou8C1 ASP 104 H 0.04 0.06 0.11 -0.55 8.40 8.05 1ou8C1 ASP 104 HA 0.02 0.09 0.41 -0.75 4.63 4.39 1ou8C1 ASP 104 HB2 0.04 0.07 0.03 -0.04 2.71 2.81 1ou8C1 ASP 104 HB3 0.02 -0.06 0.10 -0.04 2.70 2.73 1ou8C1 GLU 105 H 0.02 0.12 0.15 -0.55 8.60 8.34 1ou8C1 GLU 105 HA 0.02 0.09 0.37 -0.75 4.29 4.02 1ou8C1 GLU 105 HB2 0.02 -0.03 0.11 -0.04 2.09 2.14 1ou8C1 GLU 105 HB3 0.02 0.01 0.02 -0.04 1.99 2.00 1ou8C1 GLU 105 HG2 0.02 0.01 0.06 -0.04 2.34 2.38 1ou8C1 GLU 105 HG3 0.02 0.01 0.09 -0.04 2.34 2.41 1ou8C1 ASN 106 H 0.03 0.06 -0.21 -0.55 8.53 7.86 1ou8C1 ASN 106 HA 0.06 0.18 0.95 -0.75 4.76 5.18 1ou8C1 ASN 106 HB2 0.01 -0.05 0.05 -0.04 2.88 2.85 1ou8C1 ASN 106 HB3 0.02 0.11 -0.04 -0.04 2.79 2.85 1ou8C1 ASN 106 HD21 0.01 0.02 -0.07 -0.04 7.03 6.95 1ou8C1 ASN 106 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.65 1ou8C1 TYR 107 H 0.15 0.13 0.01 -0.55 8.29 8.03 1ou8C1 TYR 107 HA -0.00 0.17 0.43 -0.75 4.56 4.40 1ou8C1 TYR 107 HB2 0.00 0.05 -0.01 -0.04 3.06 3.06 1ou8C1 TYR 107 HB3 0.00 0.01 0.08 -0.04 2.98 3.03 1ou8C1 TYR 107 HD2 -0.00 0.00 0.01 -0.04 7.15 7.13 1ou8C1 TYR 107 HE2 -0.00 -0.00 0.01 -0.04 6.85 6.82