============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 2 1.040 15.974 -32.272 0.766 -99.200 -91.000 TRP6 2 1.020 15.983 -32.006 3.112 -99.200 -91.000 HIS 4 0.900 7.632 -35.124 2.239 -99.200 -91.000 PHE 7 1.000 3.862 -41.342 3.547 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j0uT1 ARG 217 HA 0.02 -0.10 0.21 -0.75 4.34 3.71 2j0uT1 TRP 218 H 0.21 0.03 0.07 -0.55 7.97 7.73 2j0uT1 TRP 218 HA -0.02 -0.01 0.21 -0.75 4.62 4.03 2j0uT1 TRP 218 HB2 -0.06 -0.03 0.08 -0.04 3.23 3.18 2j0uT1 TRP 218 HB3 -0.03 0.06 0.00 -0.04 3.23 3.22 2j0uT1 TRP 218 HD1 -0.01 0.02 0.06 -0.04 7.22 7.25 2j0uT1 TRP 218 HE1 -0.00 0.00 0.02 -0.04 10.20 10.18 2j0uT1 TRP 218 HE3 0.02 0.01 -0.02 -0.04 7.59 7.56 2j0uT1 TRP 218 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.40 2j0uT1 TRP 218 HZ3 0.02 -0.01 -0.01 -0.04 7.13 7.09 2j0uT1 TRP 218 HH2 0.01 -0.01 0.00 -0.04 7.19 7.15 2j0uT1 GLU 219 H 0.08 0.12 0.19 -0.55 8.60 8.44 2j0uT1 GLU 219 HA -0.07 0.25 0.93 -0.75 4.29 4.65 2j0uT1 GLU 219 HB2 0.04 0.05 0.07 -0.04 2.09 2.21 2j0uT1 GLU 219 HB3 0.04 -0.19 0.05 -0.04 1.99 1.84 2j0uT1 GLU 219 HG2 0.01 0.22 0.01 -0.04 2.34 2.54 2j0uT1 GLU 219 HG3 0.02 -0.02 0.03 -0.04 2.34 2.32 2j0uT1 HIS 220 H 0.04 0.16 0.08 -0.55 8.41 8.15 2j0uT1 HIS 220 HA 0.02 0.23 0.65 -0.75 4.63 4.78 2j0uT1 HIS 220 HB2 0.01 -0.03 0.10 -0.04 3.26 3.29 2j0uT1 HIS 220 HB3 -0.09 0.01 0.17 -0.04 3.20 3.25 2j0uT1 HIS 220 HD2 0.02 0.12 -0.21 -0.04 6.97 6.85 2j0uT1 HIS 220 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.64 2j0uT1 ASP 221 H 0.10 -0.03 -0.38 -0.55 8.40 7.54 2j0uT1 ASP 221 HA 0.12 0.10 0.60 -0.75 4.63 4.69 2j0uT1 ASP 221 HB2 0.05 -0.08 0.14 -0.04 2.71 2.77 2j0uT1 ASP 221 HB3 0.06 0.01 0.09 -0.04 2.70 2.81 2j0uT1 LYS 222 H 0.05 0.09 0.09 -0.55 8.42 8.10 2j0uT1 LYS 222 HA 0.04 -0.01 0.29 -0.75 4.32 3.88 2j0uT1 PHE 223 H 0.12 0.18 -0.19 -0.55 8.34 7.90 2j0uT1 PHE 223 HA -0.01 0.09 0.56 -0.75 4.62 4.51 2j0uT1 PHE 223 HB2 -0.02 0.07 -0.07 -0.04 3.15 3.09 2j0uT1 PHE 223 HB3 0.02 0.31 -0.15 -0.04 3.06 3.19 2j0uT1 PHE 223 HD2 -0.00 0.07 -0.06 -0.04 7.28 7.25 2j0uT1 PHE 223 HE2 -0.01 -0.01 -0.07 -0.04 7.38 7.26 2j0uT1 PHE 223 HZ -0.01 -0.03 -0.05 -0.04 7.32 7.19 2j0uT1 ARG 224 H -0.86 0.23 0.03 -0.55 8.46 7.30 2j0uT1 ARG 224 HA -0.79 -0.00 0.40 -0.75 4.34 3.19 2j0uT1 GLU 225 H -0.41 0.12 0.03 -0.55 8.60 7.79 2j0uT1 GLU 225 HA -0.15 0.13 0.23 -0.75 4.29 3.74