============================================================================= 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 3.768 52.842 85.659 -99.200 -91.000 TRP6 5 1.020 2.568 53.538 87.584 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u8hC1 ALA 1 HA -0.01 -0.05 0.18 -0.75 4.34 3.71 1u8hC1 ALA 1 HB3 -0.01 -0.04 0.07 -0.04 1.41 1.38 1u8hC1 LEU 2 H -0.02 0.08 0.07 -0.55 8.37 7.95 1u8hC1 LEU 2 HA -0.01 0.04 0.58 -0.75 4.35 4.21 1u8hC1 LEU 2 HB2 -0.02 0.02 0.07 -0.04 1.64 1.67 1u8hC1 LEU 2 HB3 -0.01 0.05 -0.01 -0.04 1.64 1.62 1u8hC1 LEU 2 HG -0.01 -0.02 -0.02 -0.04 1.64 1.54 1u8hC1 LEU 2 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.83 1u8hC1 LEU 2 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1u8hC1 ASP 3 H -0.01 0.04 0.16 -0.55 8.40 8.05 1u8hC1 ASP 3 HA -0.05 0.13 0.41 -0.75 4.63 4.37 1u8hC1 ASP 3 HB2 0.02 0.09 0.14 -0.04 2.71 2.92 1u8hC1 ASP 3 HB3 0.04 -0.06 0.07 -0.04 2.70 2.70 1u8hC1 LYS 4 H -0.20 0.13 0.17 -0.55 8.42 7.96 1u8hC1 LYS 4 HA -0.35 0.14 0.38 -0.75 4.32 3.74 1u8hC1 LYS 4 HB2 -0.44 0.02 0.15 -0.04 1.87 1.57 1u8hC1 LYS 4 HB3 -0.97 -0.07 0.13 -0.04 1.79 0.83 1u8hC1 LYS 4 HG2 -2.14 0.02 -0.17 -0.04 1.46 -0.87 1u8hC1 LYS 4 HG3 -0.71 0.03 0.06 -0.04 1.46 0.79 1u8hC1 LYS 4 HD2 -0.39 0.00 0.03 -0.04 1.69 1.29 1u8hC1 LYS 4 HD3 -0.72 -0.02 -0.01 -0.04 1.68 0.89 1u8hC1 LYS 4 HE2 -0.12 -0.01 -0.00 -0.04 2.99 2.82 1u8hC1 LYS 4 HE3 -0.68 0.00 -0.02 -0.04 2.99 2.26 1u8hC1 TRP 5 H -0.13 -0.02 -0.22 -0.55 7.97 7.06 1u8hC1 TRP 5 HA 0.00 0.26 0.74 -0.75 4.62 4.86 1u8hC1 TRP 5 HB2 0.00 -0.03 0.01 -0.04 3.23 3.16 1u8hC1 TRP 5 HB3 0.00 0.03 0.11 -0.04 3.23 3.33 1u8hC1 TRP 5 HD1 0.00 -0.01 0.00 -0.04 7.22 7.17 1u8hC1 TRP 5 HE1 0.00 0.01 -0.01 -0.04 10.20 10.16 1u8hC1 TRP 5 HE3 0.00 0.06 -0.02 -0.04 7.59 7.59 1u8hC1 TRP 5 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.37 1u8hC1 TRP 5 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.08 1u8hC1 TRP 5 HH2 0.00 -0.00 -0.02 -0.04 7.19 7.13 1u8hC1 ALA 6 H 0.03 0.34 -0.47 -0.55 8.40 7.76 1u8hC1 ALA 6 HA 0.08 0.05 0.41 -0.75 4.34 4.13 1u8hC1 ALA 6 HB3 0.02 -0.00 0.05 -0.04 1.41 1.44 1u8hC1 SER 7 H 0.04 0.10 0.06 -0.55 8.46 8.11 1u8hC1 SER 7 HA 0.03 0.01 0.19 -0.75 4.49 3.97 1u8hC1 SER 7 HB2 0.02 0.35 0.14 -0.04 3.95 4.42 1u8hC1 SER 7 HB3 0.02 -0.02 0.07 -0.04 3.93 3.96