============================================================================= 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 3.937 52.871 85.503 -99.200 -91.000 TRP6 5 1.020 2.607 53.582 87.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u8iC1 GLU 1 HA -0.02 -0.07 0.15 -0.75 4.29 3.61 1u8iC1 GLU 1 HB2 -0.03 -0.06 0.08 -0.04 2.09 2.04 1u8iC1 GLU 1 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 1u8iC1 GLU 1 HG2 -0.04 0.18 -0.41 -0.04 2.34 2.03 1u8iC1 GLU 1 HG3 -0.04 -0.01 -0.06 -0.04 2.34 2.19 1u8iC1 LEU 2 H -0.03 0.06 0.07 -0.55 8.37 7.92 1u8iC1 LEU 2 HA -0.02 0.04 0.50 -0.75 4.35 4.12 1u8iC1 LEU 2 HB2 -0.03 0.03 0.08 -0.04 1.64 1.68 1u8iC1 LEU 2 HB3 -0.02 0.03 -0.01 -0.04 1.64 1.61 1u8iC1 LEU 2 HG -0.01 -0.01 -0.00 -0.04 1.64 1.57 1u8iC1 LEU 2 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.83 1u8iC1 LEU 2 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1u8iC1 ASP 3 H -0.01 0.03 0.16 -0.55 8.40 8.02 1u8iC1 ASP 3 HA -0.07 0.13 0.37 -0.75 4.63 4.31 1u8iC1 ASP 3 HB2 0.01 0.09 0.14 -0.04 2.71 2.90 1u8iC1 ASP 3 HB3 0.02 -0.06 0.05 -0.04 2.70 2.67 1u8iC1 LYS 4 H -0.25 0.11 0.16 -0.55 8.42 7.90 1u8iC1 LYS 4 HA -0.40 0.13 0.34 -0.75 4.32 3.63 1u8iC1 LYS 4 HB2 -0.51 0.01 0.16 -0.04 1.87 1.48 1u8iC1 LYS 4 HB3 -1.35 -0.06 0.10 -0.04 1.79 0.44 1u8iC1 LYS 4 HG2 -2.41 0.02 -0.11 -0.04 1.46 -1.08 1u8iC1 LYS 4 HG3 -0.75 0.03 0.06 -0.04 1.46 0.76 1u8iC1 LYS 4 HD2 -0.38 -0.00 0.03 -0.04 1.69 1.30 1u8iC1 LYS 4 HD3 -0.57 -0.02 -0.00 -0.04 1.68 1.05 1u8iC1 LYS 4 HE2 -0.07 -0.01 0.00 -0.04 2.99 2.87 1u8iC1 LYS 4 HE3 -0.31 0.00 -0.01 -0.04 2.99 2.63 1u8iC1 TRP 5 H -0.19 -0.04 -0.26 -0.55 7.97 6.94 1u8iC1 TRP 5 HA 0.00 0.30 0.81 -0.75 4.62 4.98 1u8iC1 TRP 5 HB2 0.00 -0.04 0.00 -0.04 3.23 3.15 1u8iC1 TRP 5 HB3 0.00 0.03 0.11 -0.04 3.23 3.32 1u8iC1 TRP 5 HD1 0.00 -0.01 -0.00 -0.04 7.22 7.17 1u8iC1 TRP 5 HE1 0.00 0.01 -0.01 -0.04 10.20 10.16 1u8iC1 TRP 5 HE3 0.00 0.06 -0.04 -0.04 7.59 7.57 1u8iC1 TRP 5 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.37 1u8iC1 TRP 5 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.07 1u8iC1 TRP 5 HH2 0.00 -0.00 -0.02 -0.04 7.19 7.13 1u8iC1 ALA 6 H 0.01 0.37 -0.37 -0.55 8.40 7.87 1u8iC1 ALA 6 HA 0.08 0.02 0.46 -0.75 4.34 4.14 1u8iC1 ALA 6 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 1u8iC1 ASN 7 H 0.04 0.07 0.06 -0.55 8.53 8.16 1u8iC1 ASN 7 HA 0.04 0.21 0.37 -0.75 4.76 4.63 1u8iC1 ASN 7 HB2 0.03 -0.03 0.11 -0.04 2.88 2.95 1u8iC1 ASN 7 HB3 0.02 0.02 0.07 -0.04 2.79 2.86 1u8iC1 ASN 7 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 1u8iC1 ASN 7 HD22 0.03 -0.03 0.04 -0.04 7.74 7.74