============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 4 0.900 -0.890 54.109 85.312 -99.200 -91.000 TRP 5 1.040 3.514 52.664 85.935 -99.200 -91.000 TRP6 5 1.020 2.315 53.289 87.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u95C1 GLU 1 HA -0.01 -0.06 0.15 -0.75 4.29 3.62 1u95C1 GLU 1 HB2 -0.02 -0.07 0.08 -0.04 2.09 2.04 1u95C1 GLU 1 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.95 1u95C1 GLU 1 HG2 -0.02 0.15 -0.45 -0.04 2.34 1.98 1u95C1 GLU 1 HG3 -0.03 -0.01 -0.06 -0.04 2.34 2.20 1u95C1 LEU 2 H -0.02 0.06 0.06 -0.55 8.37 7.93 1u95C1 LEU 2 HA -0.00 0.09 0.54 -0.75 4.35 4.23 1u95C1 LEU 2 HB2 -0.02 0.02 0.06 -0.04 1.64 1.66 1u95C1 LEU 2 HB3 -0.01 0.01 0.02 -0.04 1.64 1.62 1u95C1 LEU 2 HG -0.01 -0.02 -0.04 -0.04 1.64 1.53 1u95C1 LEU 2 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.83 1u95C1 LEU 2 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 1u95C1 ASP 3 H 0.01 0.05 0.17 -0.55 8.40 8.09 1u95C1 ASP 3 HA -0.01 0.13 0.44 -0.75 4.63 4.44 1u95C1 ASP 3 HB2 0.05 0.10 0.14 -0.04 2.71 2.96 1u95C1 ASP 3 HB3 0.07 -0.06 0.08 -0.04 2.70 2.75 1u95C1 HIS 4 H -0.05 0.13 0.17 -0.55 8.41 8.12 1u95C1 HIS 4 HA -0.36 0.12 0.36 -0.75 4.63 3.99 1u95C1 HIS 4 HB2 -0.38 0.01 0.17 -0.04 3.26 3.02 1u95C1 HIS 4 HB3 -0.96 -0.04 0.09 -0.04 3.20 2.25 1u95C1 HIS 4 HD2 -0.28 0.00 0.04 -0.04 6.97 6.69 1u95C1 HIS 4 HE1 -0.53 -0.00 -0.00 -0.04 7.75 7.17 1u95C1 TRP 5 H 0.02 -0.04 -0.35 -0.55 7.97 7.05 1u95C1 TRP 5 HA 0.07 0.31 0.92 -0.75 4.62 5.17 1u95C1 TRP 5 HB2 0.04 -0.04 -0.01 -0.04 3.23 3.19 1u95C1 TRP 5 HB3 0.05 0.03 0.12 -0.04 3.23 3.38 1u95C1 TRP 5 HD1 0.02 -0.01 -0.02 -0.04 7.22 7.17 1u95C1 TRP 5 HE1 -0.11 0.00 -0.02 -0.04 10.20 10.03 1u95C1 TRP 5 HE3 0.09 0.05 0.00 -0.04 7.59 7.69 1u95C1 TRP 5 HZ2 -0.14 -0.01 -0.02 -0.04 7.44 7.23 1u95C1 TRP 5 HZ3 0.10 0.00 -0.01 -0.04 7.13 7.18 1u95C1 TRP 5 HH2 0.10 -0.01 -0.02 -0.04 7.19 7.22 1u95C1 ALA 6 H 0.06 0.38 -0.29 -0.55 8.40 8.00 1u95C1 ALA 6 HA 0.10 0.08 0.48 -0.75 4.34 4.24 1u95C1 ALA 6 HB3 0.04 -0.01 0.06 -0.04 1.41 1.46 1u95C1 SER 7 H 0.05 0.11 0.06 -0.55 8.46 8.13 1u95C1 SER 7 HA 0.03 0.02 0.18 -0.75 4.49 3.96 1u95C1 SER 7 HB2 0.02 0.26 0.28 -0.04 3.95 4.46 1u95C1 SER 7 HB3 0.01 -0.03 0.06 -0.04 3.93 3.94