============================================================================= 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. PHE 9 1.000 -12.556 -2.258 29.939 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wv4C1 ALA 2 HA -0.00 -0.05 0.21 -0.75 4.34 3.73 2wv4C1 ALA 2 HB3 -0.00 -0.02 0.05 -0.04 1.41 1.39 2wv4C1 PRO 3 HA -0.01 -0.02 0.35 -0.51 4.44 4.25 2wv4C1 PRO 3 HB2 -0.01 0.00 -0.06 -0.04 2.28 2.17 2wv4C1 PRO 3 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.08 2wv4C1 PRO 3 HG2 -0.01 0.02 -0.02 -0.04 2.03 1.98 2wv4C1 PRO 3 HG3 -0.00 0.00 0.03 -0.04 2.03 2.02 2wv4C1 PRO 3 HD2 -0.00 0.06 0.13 -0.04 3.68 3.83 2wv4C1 PRO 3 HD3 -0.00 0.10 0.16 -0.04 3.65 3.86 2wv4C1 ALA 4 H -0.01 0.17 0.18 -0.55 8.40 8.20 2wv4C1 ALA 4 HA -0.01 0.12 0.85 -0.75 4.34 4.55 2wv4C1 ALA 4 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 2wv4C1 LYS 5 H -0.02 0.11 0.13 -0.55 8.42 8.09 2wv4C1 LYS 5 HA -0.01 0.02 0.42 -0.75 4.32 3.99 2wv4C1 LYS 5 HB2 -0.02 -0.00 0.08 -0.04 1.87 1.89 2wv4C1 LYS 5 HB3 -0.02 -0.01 0.08 -0.04 1.79 1.80 2wv4C1 LYS 5 HG2 -0.01 0.03 0.05 -0.04 1.46 1.49 2wv4C1 LYS 5 HG3 -0.01 0.01 0.14 -0.04 1.46 1.55 2wv4C1 LYS 5 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 2wv4C1 LYS 5 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.64 2wv4C1 LYS 5 HE2 -0.01 0.01 0.01 -0.04 2.99 2.97 2wv4C1 LYS 5 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 2wv4C1 GLN 6 H -0.02 0.09 0.11 -0.55 8.47 8.11 2wv4C1 GLN 6 HA -0.03 0.37 1.18 -0.75 4.36 5.11 2wv4C1 GLN 6 HB2 -0.02 -0.05 0.17 -0.04 2.15 2.21 2wv4C1 GLN 6 HB3 -0.02 -0.03 0.17 -0.04 2.02 2.10 2wv4C1 GLN 6 HG2 -0.02 0.06 -0.10 -0.04 2.40 2.29 2wv4C1 GLN 6 HG3 -0.02 0.25 -0.12 -0.04 2.39 2.46 2wv4C1 GLN 6 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 2wv4C1 GLN 6 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 2wv4C1 LEU 7 H -0.04 0.19 -0.24 -0.55 8.37 7.73 2wv4C1 LEU 7 HA -0.03 0.10 0.58 -0.75 4.35 4.24 2wv4C1 LEU 7 HB2 -0.03 -0.04 -0.01 -0.04 1.64 1.52 2wv4C1 LEU 7 HB3 -0.05 0.00 -0.06 -0.04 1.64 1.49 2wv4C1 LEU 7 HG -0.04 0.07 -0.09 -0.04 1.64 1.54 2wv4C1 LEU 7 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 2wv4C1 LEU 7 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.76 2wv4C1 LEU 8 H -0.07 0.15 0.08 -0.55 8.37 7.98 2wv4C1 LEU 8 HA -0.19 0.17 0.80 -0.75 4.35 4.38 2wv4C1 LEU 8 HB2 -0.09 0.03 0.04 -0.04 1.64 1.57 2wv4C1 LEU 8 HB3 -0.13 -0.04 0.14 -0.04 1.64 1.57 2wv4C1 LEU 8 HG -0.76 -0.02 -0.19 -0.04 1.64 0.63 2wv4C1 LEU 8 HD13 -0.27 0.00 0.01 -0.04 0.93 0.63 2wv4C1 LEU 8 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 2wv4C1 ASN 9 H -0.26 0.24 0.09 -0.55 8.53 8.05 2wv4C1 ASN 9 HA -0.23 0.12 0.90 -0.75 4.76 4.81 2wv4C1 ASN 9 HB2 -0.12 0.07 0.03 -0.04 2.88 2.82 2wv4C1 ASN 9 HB3 -0.11 0.04 -0.05 -0.04 2.79 2.63 2wv4C1 ASN 9 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.95 2wv4C1 ASN 9 HD22 -0.03 0.03 -0.08 -0.04 7.74 7.62 2wv4C1 PHE 10 H -0.00 0.13 0.06 -0.55 8.34 7.98 2wv4C1 PHE 10 HA 0.00 0.24 0.64 -0.75 4.62 4.74 2wv4C1 PHE 10 HB2 0.00 0.01 0.05 -0.04 3.15 3.17 2wv4C1 PHE 10 HB3 0.00 0.02 0.05 -0.04 3.06 3.09 2wv4C1 PHE 10 HD2 0.00 0.01 -0.04 -0.04 7.28 7.21 2wv4C1 PHE 10 HE2 0.00 0.00 -0.07 -0.04 7.38 7.27 2wv4C1 PHE 10 HZ 0.00 -0.01 -0.07 -0.04 7.32 7.20