============================================================================= 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. PHE 16 1.000 35.827 -8.634 28.894 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mk4B1 ALA 14 HA 0.00 -0.05 0.12 -0.75 4.34 3.66 3mk4B1 ALA 14 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 3mk4B1 ASP 15 H 0.00 0.25 -0.03 -0.55 8.40 8.08 3mk4B1 ASP 15 HA 0.00 0.14 0.60 -0.75 4.63 4.62 3mk4B1 ASP 15 HB2 0.00 0.16 0.02 -0.04 2.71 2.84 3mk4B1 ASP 15 HB3 0.00 -0.00 0.19 -0.04 2.70 2.85 3mk4B1 ARG 16 H 0.00 0.26 -0.01 -0.55 8.46 8.16 3mk4B1 ARG 16 HA 0.00 0.10 0.37 -0.75 4.34 4.07 3mk4B1 GLU 17 H 0.00 0.14 -0.08 -0.55 8.60 8.11 3mk4B1 GLU 17 HA 0.00 0.08 0.34 -0.75 4.29 3.96 3mk4B1 GLU 17 HB2 0.00 0.03 0.10 -0.04 2.09 2.18 3mk4B1 GLU 17 HB3 0.00 -0.01 0.04 -0.04 1.99 1.98 3mk4B1 GLU 17 HG2 0.00 0.01 -0.19 -0.04 2.34 2.13 3mk4B1 GLU 17 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 3mk4B1 LEU 18 H 0.00 0.12 -0.35 -0.55 8.37 7.60 3mk4B1 LEU 18 HA 0.01 0.09 0.54 -0.75 4.35 4.23 3mk4B1 LEU 18 HB2 0.01 -0.02 0.08 -0.04 1.64 1.66 3mk4B1 LEU 18 HB3 0.01 0.12 0.13 -0.04 1.64 1.85 3mk4B1 LEU 18 HG 0.01 0.00 -0.17 -0.04 1.64 1.44 3mk4B1 LEU 18 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 3mk4B1 LEU 18 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 3mk4B1 GLU 19 H 0.01 0.51 0.01 -0.55 8.60 8.58 3mk4B1 GLU 19 HA 0.01 0.04 0.46 -0.75 4.29 4.04 3mk4B1 GLU 19 HB2 0.01 0.05 0.19 -0.04 2.09 2.30 3mk4B1 GLU 19 HB3 0.01 -0.01 0.03 -0.04 1.99 1.97 3mk4B1 GLU 20 H 0.01 0.65 -0.04 -0.55 8.60 8.67 3mk4B1 GLU 20 HA 0.01 0.04 0.55 -0.75 4.29 4.13 3mk4B1 GLU 20 HB2 0.00 0.05 0.13 -0.04 2.09 2.24 3mk4B1 GLU 20 HB3 0.01 -0.00 -0.03 -0.04 1.99 1.93 3mk4B1 GLU 20 HG2 0.01 -0.00 0.04 -0.04 2.34 2.34 3mk4B1 GLU 20 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 3mk4B1 LEU 21 H 0.01 0.43 -0.19 -0.55 8.37 8.07 3mk4B1 LEU 21 HA 0.01 -0.00 0.35 -0.75 4.35 3.95 3mk4B1 LEU 21 HB2 0.01 0.07 0.20 -0.04 1.64 1.87 3mk4B1 LEU 21 HB3 0.01 0.10 0.24 -0.04 1.64 1.95 3mk4B1 LEU 21 HG 0.01 -0.01 -0.12 -0.04 1.64 1.48 3mk4B1 LEU 21 HD13 0.00 -0.01 0.06 -0.04 0.93 0.93 3mk4B1 LEU 21 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 3mk4B1 LEU 22 H 0.02 0.50 -0.22 -0.55 8.37 8.12 3mk4B1 LEU 22 HA 0.04 0.05 0.45 -0.75 4.35 4.13 3mk4B1 LEU 22 HB2 0.02 0.05 0.12 -0.04 1.64 1.79 3mk4B1 LEU 22 HB3 0.03 -0.03 0.02 -0.04 1.64 1.62 3mk4B1 LEU 22 HG 0.02 0.20 0.05 -0.04 1.64 1.88 3mk4B1 LEU 22 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.84 3mk4B1 LEU 22 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 3mk4B1 GLU 23 H 0.02 0.51 -0.07 -0.55 8.60 8.52 3mk4B1 GLU 23 HA 0.03 0.03 0.50 -0.75 4.29 4.10 3mk4B1 SER 24 H 0.02 0.52 -0.14 -0.55 8.46 8.31 3mk4B1 SER 24 HA 0.02 0.06 0.43 -0.75 4.49 4.25 3mk4B1 SER 24 HB2 0.01 -0.04 0.07 -0.04 3.95 3.95 3mk4B1 SER 24 HB3 0.01 0.05 0.10 -0.04 3.93 4.05 3mk4B1 ALA 25 H 0.03 0.46 -0.11 -0.55 8.40 8.23 3mk4B1 ALA 25 HA -0.02 0.03 0.59 -0.75 4.34 4.19 3mk4B1 ALA 25 HB3 0.02 0.02 0.12 -0.04 1.41 1.52 3mk4B1 LEU 26 H 0.08 0.41 -0.34 -0.55 8.37 7.98 3mk4B1 LEU 26 HA 0.37 0.04 0.54 -0.75 4.35 4.54 3mk4B1 LEU 26 HB2 0.08 0.12 0.16 -0.04 1.64 1.96 3mk4B1 LEU 26 HB3 0.07 0.16 0.11 -0.04 1.64 1.93 3mk4B1 LEU 26 HG 0.06 -0.02 -0.03 -0.04 1.64 1.61 3mk4B1 LEU 26 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.91 3mk4B1 LEU 26 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 3mk4B1 ASP 27 H 0.07 0.28 -0.29 -0.55 8.40 7.91 3mk4B1 ASP 27 HA 0.07 0.08 0.62 -0.75 4.63 4.65 3mk4B1 ASP 27 HB2 0.03 0.22 0.15 -0.04 2.71 3.07 3mk4B1 ASP 27 HB3 0.03 -0.07 0.07 -0.04 2.70 2.69 3mk4B1 ASP 28 H 0.02 0.25 -0.38 -0.55 8.40 7.73 3mk4B1 ASP 28 HA -0.03 0.02 0.38 -0.75 4.63 4.25 3mk4B1 ASP 28 HB2 -0.18 0.22 0.16 -0.04 2.71 2.87 3mk4B1 ASP 28 HB3 -0.16 -0.04 0.11 -0.04 2.70 2.56 3mk4B1 PHE 29 H 0.19 0.26 -0.48 -0.55 8.34 7.77 3mk4B1 PHE 29 HA 0.00 0.08 0.63 -0.75 4.62 4.58 3mk4B1 PHE 29 HB2 0.00 0.13 0.02 -0.04 3.15 3.25 3mk4B1 PHE 29 HB3 0.00 -0.04 0.12 -0.04 3.06 3.10 3mk4B1 PHE 29 HD2 0.00 0.06 0.09 -0.04 7.28 7.39 3mk4B1 PHE 29 HE2 0.00 -0.04 -0.03 -0.04 7.38 7.27 3mk4B1 PHE 29 HZ 0.00 -0.05 -0.02 -0.04 7.32 7.21 3mk4B1 ASP 30 H 0.07 0.37 -0.48 -0.55 8.40 7.82 3mk4B1 ASP 30 HA 0.06 0.07 0.37 -0.75 4.63 4.38