============================================================================= 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. PHE 4 1.000 60.719 2.075 61.027 -99.200 -91.000 TYR 5 0.840 59.981 9.039 55.377 -99.200 -91.000 TRP 7 1.040 65.830 8.761 65.065 -99.200 -91.000 TRP6 7 1.020 65.613 9.713 67.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ywhJ1 LYS 501 HA 0.02 -0.01 0.18 -0.75 4.32 3.76 1ywhJ1 LYS 501 HB2 0.02 -0.03 0.07 -0.04 1.87 1.88 1ywhJ1 LYS 501 HB3 0.03 -0.08 0.05 -0.04 1.79 1.75 1ywhJ1 LYS 501 HG2 0.02 0.03 0.00 -0.04 1.46 1.48 1ywhJ1 LYS 501 HG3 0.02 -0.02 0.02 -0.04 1.46 1.43 1ywhJ1 LYS 501 HD2 0.03 0.02 -0.08 -0.04 1.69 1.61 1ywhJ1 LYS 501 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1ywhJ1 LYS 501 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1ywhJ1 LYS 501 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1ywhJ1 SER 502 H 0.03 0.01 0.02 -0.55 8.46 7.97 1ywhJ1 SER 502 HA 0.04 -0.10 0.40 -0.75 4.49 4.08 1ywhJ1 SER 502 HB2 0.04 0.28 0.54 -0.04 3.95 4.76 1ywhJ1 SER 502 HB3 0.05 0.05 0.07 -0.04 3.93 4.06 1ywhJ1 ASP 503 H 0.07 0.05 0.06 -0.55 8.40 8.03 1ywhJ1 ASP 503 HA 0.08 0.13 0.38 -0.75 4.63 4.46 1ywhJ1 ASP 503 HB2 0.09 -0.04 0.08 -0.04 2.71 2.80 1ywhJ1 ASP 503 HB3 0.14 -0.01 0.02 -0.04 2.70 2.81 1ywhJ1 PHE 505 HA 0.05 0.01 0.12 -0.75 4.62 4.05 1ywhJ1 PHE 505 HB2 0.01 0.01 0.07 -0.04 3.15 3.21 1ywhJ1 PHE 505 HB3 0.04 -0.02 0.05 -0.04 3.06 3.08 1ywhJ1 PHE 505 HD2 0.02 0.00 0.03 -0.04 7.28 7.29 1ywhJ1 PHE 505 HE2 -0.01 0.01 0.02 -0.04 7.38 7.36 1ywhJ1 PHE 505 HZ -0.02 0.02 0.02 -0.04 7.32 7.29 1ywhJ1 TYR 508 HA -0.05 -0.15 0.39 -0.75 4.56 4.00 1ywhJ1 TYR 508 HB2 -0.17 0.09 -0.65 -0.04 3.06 2.29 1ywhJ1 TYR 508 HB3 -0.18 -0.01 -0.17 -0.04 2.98 2.57 1ywhJ1 TYR 508 HD2 -0.04 0.03 -0.00 -0.04 7.15 7.10 1ywhJ1 TYR 508 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.79 1ywhJ1 LEU 509 H -0.15 0.76 0.95 -0.55 8.37 9.39 1ywhJ1 LEU 509 HA -0.31 0.04 0.47 -0.75 4.35 3.79 1ywhJ1 LEU 509 HB2 -0.51 0.03 0.20 -0.04 1.64 1.32 1ywhJ1 LEU 509 HB3 -0.17 -0.04 0.13 -0.04 1.64 1.52 1ywhJ1 LEU 509 HG -0.83 0.01 -0.16 -0.04 1.64 0.61 1ywhJ1 LEU 509 HD13 -0.28 -0.00 0.06 -0.04 0.93 0.67 1ywhJ1 LEU 509 HD23 0.05 -0.02 0.00 -0.04 0.89 0.88 1ywhJ1 TRP 510 H 0.10 0.13 -0.18 -0.55 7.97 7.48 1ywhJ1 TRP 510 HA -0.03 0.17 0.65 -0.75 4.62 4.66 1ywhJ1 TRP 510 HB2 -0.02 0.00 -0.00 -0.04 3.23 3.17 1ywhJ1 TRP 510 HB3 -0.02 0.00 0.05 -0.04 3.23 3.23 1ywhJ1 TRP 510 HD1 0.02 0.01 -0.05 -0.04 7.22 7.16 1ywhJ1 TRP 510 HE1 0.04 -0.02 -0.04 -0.04 10.20 10.14 1ywhJ1 TRP 510 HE3 -0.01 0.03 0.05 -0.04 7.59 7.62 1ywhJ1 TRP 510 HZ2 0.02 -0.02 -0.02 -0.04 7.44 7.38 1ywhJ1 TRP 510 HZ3 -0.00 -0.01 0.00 -0.04 7.13 7.08 1ywhJ1 TRP 510 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.13 1ywhJ1 SER 511 H -0.02 0.06 -0.47 -0.55 8.46 7.48 1ywhJ1 SER 511 HA 0.01 0.27 1.10 -0.75 4.49 5.12 1ywhJ1 SER 511 HB2 -0.10 0.03 -0.02 -0.04 3.95 3.81 1ywhJ1 SER 511 HB3 -0.10 -0.04 -0.05 -0.04 3.93 3.69 1ywhJ1 SER 512 H -0.16 0.55 0.21 -0.55 8.46 8.51 1ywhJ1 SER 512 HA -0.26 -0.07 0.25 -0.75 4.49 3.65 1ywhJ1 SER 512 HB2 0.09 -0.08 0.06 -0.04 3.95 3.98 1ywhJ1 SER 512 HB3 -0.04 -0.02 0.18 -0.04 3.93 4.00 1ywhJ1 LYS 513 H -0.07 0.06 0.14 -0.55 8.42 8.00 1ywhJ1 LYS 513 HA -0.03 0.21 0.47 -0.75 4.32 4.21 1ywhJ1 LYS 513 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.87 1ywhJ1 LYS 513 HB3 -0.03 0.08 0.07 -0.04 1.79 1.88 1ywhJ1 LYS 513 HG2 -0.04 -0.07 0.15 -0.04 1.46 1.46 1ywhJ1 LYS 513 HG3 -0.02 -0.02 0.06 -0.04 1.46 1.44 1ywhJ1 LYS 513 HD2 -0.05 0.12 0.05 -0.04 1.69 1.76 1ywhJ1 LYS 513 HD3 -0.04 -0.03 0.03 -0.04 1.68 1.60 1ywhJ1 LYS 513 HE2 -0.02 0.01 0.03 -0.04 2.99 2.97 1ywhJ1 LYS 513 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95