============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 5 0.900 0.328 -6.721 11.667 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3cv0B1 ASN 2 HA -0.01 -0.07 0.16 -0.75 4.76 4.09 3cv0B1 GLU 3 H -0.02 0.05 0.09 -0.55 8.60 8.18 3cv0B1 GLU 3 HA -0.01 0.10 0.58 -0.75 4.29 4.20 3cv0B1 GLU 3 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.08 3cv0B1 GLU 3 HB3 -0.03 -0.01 0.05 -0.04 1.99 1.96 3cv0B1 GLU 3 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.26 3cv0B1 GLU 3 HG3 -0.05 0.14 -0.03 -0.04 2.34 2.35 3cv0B1 LEU 4 H -0.03 0.09 0.16 -0.55 8.37 8.04 3cv0B1 LEU 4 HA -0.04 0.12 0.61 -0.75 4.35 4.28 3cv0B1 LEU 4 HB2 0.01 -0.05 0.12 -0.04 1.64 1.69 3cv0B1 LEU 4 HB3 0.01 0.07 -0.02 -0.04 1.64 1.66 3cv0B1 LEU 4 HG 0.00 0.04 0.00 -0.04 1.64 1.65 3cv0B1 LEU 4 HD13 0.04 -0.01 0.01 -0.04 0.93 0.94 3cv0B1 LEU 4 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 3cv0B1 SER 5 H -0.07 0.15 0.19 -0.55 8.46 8.18 3cv0B1 SER 5 HA -0.29 0.16 0.84 -0.75 4.49 4.45 3cv0B1 SER 5 HB2 -0.05 -0.01 0.02 -0.04 3.95 3.87 3cv0B1 SER 5 HB3 -0.07 0.02 0.06 -0.04 3.93 3.89 3cv0B1 HIS 6 H -0.11 0.20 0.15 -0.55 8.41 8.11 3cv0B1 HIS 6 HA 0.00 0.17 0.90 -0.75 4.63 4.95 3cv0B1 HIS 6 HB2 0.00 0.02 0.08 -0.04 3.26 3.32 3cv0B1 HIS 6 HB3 0.00 -0.02 -0.01 -0.04 3.20 3.13 3cv0B1 HIS 6 HD2 0.00 0.07 -0.26 -0.04 6.97 6.73 3cv0B1 HIS 6 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.68 3cv0B1 LEU 7 H 0.09 0.17 0.07 -0.55 8.37 8.15 3cv0B1 LEU 7 HA 0.04 0.15 0.38 -0.75 4.35 4.16 3cv0B1 LEU 7 HB2 0.03 0.01 0.10 -0.04 1.64 1.73 3cv0B1 LEU 7 HB3 0.02 0.03 0.07 -0.04 1.64 1.72 3cv0B1 LEU 7 HG 0.04 0.00 0.00 -0.04 1.64 1.64 3cv0B1 LEU 7 HD13 0.02 0.01 0.02 -0.04 0.93 0.93 3cv0B1 LEU 7 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86