============================================================================= 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 4 0.900 15.563 50.644 26.215 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1juqH1 ARG 306 HA -0.02 -0.02 0.16 -0.75 4.34 3.70 1juqH1 ARG 306 HB2 -0.01 -0.02 0.05 -0.04 1.90 1.87 1juqH1 ARG 306 HB3 -0.01 -0.04 -0.02 -0.04 1.80 1.69 1juqH1 ARG 306 HG2 -0.02 0.00 -0.02 -0.04 1.67 1.58 1juqH1 ARG 306 HG3 -0.02 -0.00 0.05 -0.04 1.67 1.66 1juqH1 ARG 306 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1juqH1 ARG 306 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.12 1juqH1 ASP 307 H -0.02 0.17 0.08 -0.55 8.40 8.09 1juqH1 ASP 307 HA -0.03 -0.06 0.35 -0.75 4.63 4.13 1juqH1 ASP 307 HB2 -0.01 -0.04 0.14 -0.04 2.71 2.77 1juqH1 ASP 307 HB3 -0.01 0.04 0.04 -0.04 2.70 2.73 1juqH1 ASP 308 H -0.04 -0.00 0.14 -0.55 8.40 7.95 1juqH1 ASP 308 HA -0.20 0.13 0.54 -0.75 4.63 4.35 1juqH1 ASP 308 HB2 -0.03 -0.01 0.05 -0.04 2.71 2.68 1juqH1 ASP 308 HB3 -0.06 -0.03 0.18 -0.04 2.70 2.75 1juqH1 HIS 309 H -0.09 0.09 0.13 -0.55 8.41 7.99 1juqH1 HIS 309 HA 0.00 0.16 0.72 -0.75 4.63 4.76 1juqH1 HIS 309 HB2 0.00 0.01 0.01 -0.04 3.26 3.24 1juqH1 HIS 309 HB3 0.00 -0.01 0.09 -0.04 3.20 3.24 1juqH1 HIS 309 HD2 0.00 -0.01 0.00 -0.04 6.97 6.91 1juqH1 HIS 309 HE1 0.00 0.01 -0.05 -0.04 7.75 7.66 1juqH1 LEU 310 H 0.10 0.09 0.10 -0.55 8.37 8.10 1juqH1 LEU 310 HA 0.04 0.01 0.41 -0.75 4.35 4.05 1juqH1 LEU 310 HB2 0.03 -0.02 0.11 -0.04 1.64 1.72 1juqH1 LEU 310 HB3 0.03 -0.02 0.08 -0.04 1.64 1.69 1juqH1 LEU 310 HG 0.01 0.18 -0.16 -0.04 1.64 1.63 1juqH1 LEU 310 HD13 0.01 -0.05 0.05 -0.04 0.93 0.91 1juqH1 LEU 310 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 1juqH1 LEU 311 H 0.02 0.03 0.16 -0.55 8.37 8.04 1juqH1 LEU 311 HA 0.03 0.06 0.37 -0.75 4.35 4.06 1juqH1 LEU 311 HB2 0.01 -0.10 0.18 -0.04 1.64 1.69 1juqH1 LEU 311 HB3 0.01 0.16 -0.01 -0.04 1.64 1.76 1juqH1 LEU 311 HG 0.01 -0.03 0.09 -0.04 1.64 1.67 1juqH1 LEU 311 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 1juqH1 LEU 311 HD23 0.01 0.01 0.06 -0.04 0.89 0.93 1juqH1 PRO 312 HA 0.01 0.07 0.41 -0.51 4.44 4.42 1juqH1 PRO 312 HB2 0.01 -0.02 -0.01 -0.04 2.28 2.22 1juqH1 PRO 312 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 1juqH1 PRO 312 HG2 0.02 0.00 0.06 -0.04 2.03 2.08 1juqH1 PRO 312 HG3 0.03 0.08 0.07 -0.04 2.03 2.16 1juqH1 PRO 312 HD2 0.02 0.05 0.17 -0.04 3.68 3.88 1juqH1 PRO 312 HD3 0.03 0.15 0.17 -0.04 3.65 3.96 1juqH1 MET 313 H 0.00 0.30 0.06 -0.55 8.47 8.28 1juqH1 MET 313 HA 0.00 0.10 0.19 -0.75 4.52 4.06 1juqH1 MET 313 HB2 0.01 0.21 -0.58 -0.04 2.15 1.74 1juqH1 MET 313 HB3 0.00 -0.04 -0.02 -0.04 2.03 1.93 1juqH1 MET 313 HG2 0.00 -0.06 0.04 -0.04 2.63 2.57 1juqH1 MET 313 HG3 0.00 0.03 0.10 -0.04 2.56 2.66 1juqH1 MET 313 HE3 0.01 0.04 -0.05 -0.04 2.10 2.06