============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 5 1.040 4.198 52.816 85.491 -99.200 -91.000 TRP6 5 1.020 2.685 52.956 87.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u8pC1 GLU 1 HA -0.02 -0.08 0.16 -0.75 4.29 3.61 1u8pC1 GLU 1 HB2 -0.03 -0.07 0.08 -0.04 2.09 2.03 1u8pC1 GLU 1 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 1u8pC1 GLU 1 HG2 -0.04 0.19 -0.42 -0.04 2.34 2.03 1u8pC1 GLU 1 HG3 -0.04 -0.02 -0.06 -0.04 2.34 2.18 1u8pC1 CYS 2 H -0.02 0.03 0.08 -0.55 8.50 8.04 1u8pC1 CYS 2 HA -0.01 0.03 0.47 -0.75 4.58 4.32 1u8pC1 CYS 2 HB2 -0.02 -0.04 0.15 -0.04 2.97 3.02 1u8pC1 CYS 2 HB3 -0.03 0.11 0.02 -0.04 2.97 3.03 1u8pC1 ASP 3 H -0.01 0.04 0.15 -0.55 8.40 8.03 1u8pC1 ASP 3 HA -0.08 0.13 0.43 -0.75 4.63 4.35 1u8pC1 ASP 3 HB2 0.01 0.08 0.13 -0.04 2.71 2.89 1u8pC1 ASP 3 HB3 0.02 -0.01 0.00 -0.04 2.70 2.68 1u8pC1 LYS 4 H -0.33 0.12 0.16 -0.55 8.42 7.82 1u8pC1 LYS 4 HA -0.38 0.13 0.31 -0.75 4.32 3.63 1u8pC1 LYS 4 HB2 -0.57 0.01 0.14 -0.04 1.87 1.42 1u8pC1 LYS 4 HB3 -1.61 -0.04 0.09 -0.04 1.79 0.18 1u8pC1 LYS 4 HG2 -1.56 0.02 -0.11 -0.04 1.46 -0.23 1u8pC1 LYS 4 HG3 -0.58 0.02 0.07 -0.04 1.46 0.93 1u8pC1 LYS 4 HD2 -0.45 -0.00 0.02 -0.04 1.69 1.22 1u8pC1 LYS 4 HD3 -1.12 -0.01 -0.01 -0.04 1.68 0.50 1u8pC1 LYS 4 HE2 -0.14 -0.01 -0.00 -0.04 2.99 2.80 1u8pC1 LYS 4 HE3 -0.39 0.00 -0.01 -0.04 2.99 2.56 1u8pC1 TRP 5 H -0.40 -0.01 -0.21 -0.55 7.97 6.80 1u8pC1 TRP 5 HA 0.00 0.30 0.89 -0.75 4.62 5.05 1u8pC1 TRP 5 HB2 0.00 -0.02 0.13 -0.04 3.23 3.30 1u8pC1 TRP 5 HB3 0.00 0.04 0.13 -0.04 3.23 3.37 1u8pC1 TRP 5 HD1 0.00 0.00 0.02 -0.04 7.22 7.20 1u8pC1 TRP 5 HE1 0.00 0.01 0.00 -0.04 10.20 10.17 1u8pC1 TRP 5 HE3 0.00 0.08 -0.05 -0.04 7.59 7.58 1u8pC1 TRP 5 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.38 1u8pC1 TRP 5 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.07 1u8pC1 TRP 5 HH2 0.00 -0.00 -0.02 -0.04 7.19 7.13 1u8pC1 CYS 6 H 0.00 0.31 -0.47 -0.55 8.50 7.79 1u8pC1 CYS 6 HA 0.07 0.08 0.35 -0.75 4.58 4.32 1u8pC1 CYS 6 HB2 -0.01 0.13 0.00 -0.04 2.97 3.05 1u8pC1 CYS 6 HB3 0.02 -0.07 0.12 -0.04 2.97 2.99 1u8pC1 SER 7 H 0.03 0.15 0.03 -0.55 8.46 8.13 1u8pC1 SER 7 HA 0.02 0.02 0.14 -0.75 4.49 3.92 1u8pC1 SER 7 HB2 0.02 0.11 -0.45 -0.04 3.95 3.59 1u8pC1 SER 7 HB3 0.03 0.02 0.01 -0.04 3.93 3.94