============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 15 0.900 3.145 -3.636 -10.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mk8B1 ALA 5 HA -0.00 -0.01 0.16 -0.75 4.34 3.73 3mk8B1 ALA 5 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 3mk8B1 LEU 6 H -0.00 0.16 0.09 -0.55 8.37 8.07 3mk8B1 LEU 6 HA -0.00 0.17 0.99 -0.75 4.35 4.76 3mk8B1 LEU 6 HB2 -0.00 0.07 0.06 -0.04 1.64 1.73 3mk8B1 LEU 6 HB3 -0.00 0.02 0.20 -0.04 1.64 1.83 3mk8B1 LEU 6 HG -0.00 -0.05 0.07 -0.04 1.64 1.62 3mk8B1 LEU 6 HD13 -0.00 0.03 0.02 -0.04 0.93 0.94 3mk8B1 LEU 6 HD23 -0.00 -0.01 -0.16 -0.04 0.89 0.68 3mk8B1 GLU 7 H 0.00 0.27 0.12 -0.55 8.60 8.44 3mk8B1 GLU 7 HA -0.00 0.22 0.82 -0.75 4.29 4.58 3mk8B1 GLU 7 HB2 0.00 0.04 0.06 -0.04 2.09 2.15 3mk8B1 GLU 7 HB3 0.00 -0.01 0.18 -0.04 1.99 2.11 3mk8B1 GLU 7 HG2 0.00 0.03 -0.11 -0.04 2.34 2.22 3mk8B1 GLU 7 HG3 0.00 0.07 -0.29 -0.04 2.34 2.08 3mk8B1 THR 8 H 0.00 0.15 -0.13 -0.55 8.28 7.76 3mk8B1 THR 8 HA 0.00 0.14 0.59 -0.75 4.39 4.37 3mk8B1 THR 8 HB 0.00 0.03 0.11 -0.04 4.32 4.42 3mk8B1 THR 8 HG23 0.00 0.01 -0.17 -0.04 1.22 1.02 3mk8B1 LEU 9 H -0.00 0.17 -0.25 -0.55 8.37 7.74 3mk8B1 LEU 9 HA -0.00 0.08 0.45 -0.75 4.35 4.12 3mk8B1 LEU 9 HB2 -0.00 0.06 0.03 -0.04 1.64 1.69 3mk8B1 LEU 9 HB3 -0.00 0.06 -0.00 -0.04 1.64 1.65 3mk8B1 LEU 9 HG -0.00 -0.06 0.02 -0.04 1.64 1.56 3mk8B1 LEU 9 HD13 -0.00 0.03 0.02 -0.04 0.93 0.94 3mk8B1 LEU 9 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 3mk8B1 ARG 10 H 0.00 0.24 -0.59 -0.55 8.46 7.55 3mk8B1 ARG 10 HA 0.00 0.08 0.50 -0.75 4.34 4.16 3mk8B1 ARG 10 HB2 0.00 0.15 0.17 -0.04 1.90 2.18 3mk8B1 ARG 10 HB3 0.00 0.00 0.02 -0.04 1.80 1.78 3mk8B1 ARG 10 HG2 0.00 0.00 0.03 -0.04 1.67 1.66 3mk8B1 ARG 10 HG3 0.00 -0.13 0.06 -0.04 1.67 1.56 3mk8B1 ARG 10 HD2 0.00 0.04 0.14 -0.04 3.22 3.36 3mk8B1 ARG 10 HD3 0.00 -0.00 0.04 -0.04 3.22 3.22 3mk8B1 ARG 11 H 0.00 0.16 -0.09 -0.55 8.46 7.97 3mk8B1 ARG 11 HA 0.00 0.07 0.32 -0.75 4.34 3.98 3mk8B1 ARG 11 HB2 0.00 0.07 0.17 -0.04 1.90 2.10 3mk8B1 ARG 11 HB3 0.00 0.02 0.04 -0.04 1.80 1.82 3mk8B1 ARG 11 HG2 0.00 0.02 0.06 -0.04 1.67 1.72 3mk8B1 ARG 11 HG3 0.00 -0.01 0.21 -0.04 1.67 1.82 3mk8B1 ARG 11 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 3mk8B1 ARG 11 HD3 0.00 -0.04 0.09 -0.04 3.22 3.23 3mk8B1 VAL 12 H 0.00 0.40 -0.08 -0.55 8.24 8.00 3mk8B1 VAL 12 HA 0.00 0.07 0.45 -0.75 4.13 3.90 3mk8B1 VAL 12 HB 0.00 0.03 0.07 -0.04 2.12 2.17 3mk8B1 VAL 12 HG13 0.00 0.00 -0.03 -0.04 0.97 0.90 3mk8B1 VAL 12 HG23 0.00 0.05 0.03 -0.04 0.95 0.99 3mk8B1 GLY 13 H 0.00 0.41 -0.28 -0.55 8.43 8.02 3mk8B1 GLY 13 HA2 -0.00 -0.02 0.38 -0.51 4.01 3.86 3mk8B1 GLY 13 HA3 -0.00 0.07 0.37 -0.51 4.01 3.94 3mk8B1 ASP 14 H 0.00 0.84 0.11 -0.55 8.40 8.81 3mk8B1 ASP 14 HA 0.01 0.01 0.41 -0.75 4.63 4.29 3mk8B1 ASP 14 HB2 0.00 0.04 0.07 -0.04 2.71 2.79 3mk8B1 ASP 14 HB3 0.01 -0.02 0.03 -0.04 2.70 2.67 3mk8B1 GLY 15 H 0.01 0.25 -0.61 -0.55 8.43 7.52 3mk8B1 GLY 15 HA2 0.01 -0.01 0.49 -0.51 4.01 3.99 3mk8B1 GLY 15 HA3 0.01 -0.01 0.32 -0.51 4.01 3.82 3mk8B1 VAL 16 H 0.01 0.75 0.07 -0.55 8.24 8.51 3mk8B1 VAL 16 HA 0.02 -0.02 0.28 -0.75 4.13 3.65 3mk8B1 VAL 16 HB 0.00 0.14 0.19 -0.04 2.12 2.41 3mk8B1 VAL 16 HG13 -0.01 -0.03 0.06 -0.04 0.97 0.95 3mk8B1 VAL 16 HG23 0.00 -0.00 0.03 -0.04 0.95 0.94 3mk8B1 ARG 18 HA 0.02 -0.09 0.37 -0.75 4.34 3.89 3mk8B1 ARG 18 HB2 0.01 0.03 0.13 -0.04 1.90 2.04 3mk8B1 ARG 18 HB3 0.01 -0.08 0.05 -0.04 1.80 1.74 3mk8B1 ARG 18 HG2 0.01 -0.12 0.13 -0.04 1.67 1.65 3mk8B1 ARG 18 HG3 0.01 0.54 0.27 -0.04 1.67 2.46 3mk8B1 ARG 18 HD2 0.01 -0.05 0.03 -0.04 3.22 3.16 3mk8B1 ARG 18 HD3 0.01 -0.09 0.03 -0.04 3.22 3.12 3mk8B1 ASN 19 H 0.03 0.62 -0.54 -0.55 8.53 8.09 3mk8B1 ASN 19 HA 0.02 0.04 0.35 -0.75 4.76 4.40 3mk8B1 ASN 19 HB2 0.04 0.07 0.03 -0.04 2.88 2.97 3mk8B1 ASN 19 HB3 0.03 -0.12 0.06 -0.04 2.79 2.72 3mk8B1 ASN 19 HD21 0.01 -0.13 -0.04 -0.04 7.03 6.83 3mk8B1 ASN 19 HD22 0.02 -0.05 -0.15 -0.04 7.74 7.52 3mk8B1 HIS 20 H 0.11 0.18 -0.20 -0.55 8.41 7.95 3mk8B1 HIS 20 HA 0.00 0.12 0.73 -0.75 4.63 4.73 3mk8B1 HIS 20 HB2 0.00 0.01 0.03 -0.04 3.26 3.26 3mk8B1 HIS 20 HB3 0.00 0.05 0.07 -0.04 3.20 3.28 3mk8B1 HIS 20 HD2 0.00 0.01 0.00 -0.04 6.97 6.94 3mk8B1 HIS 20 HE1 0.00 -0.06 0.03 -0.04 7.75 7.68 3mk8B1 THR 22 HA -0.04 -0.12 0.35 -0.75 4.39 3.82 3mk8B1 THR 22 HB -0.02 -0.11 0.11 -0.04 4.32 4.26 3mk8B1 THR 22 HG23 -0.01 -0.01 0.12 -0.04 1.22 1.28 3mk8B1 ALA 23 H -0.11 0.25 0.24 -0.55 8.40 8.24 3mk8B1 ALA 23 HA -0.04 0.18 0.71 -0.75 4.34 4.44 3mk8B1 ALA 23 HB3 -0.08 0.07 -0.01 -0.04 1.41 1.36