============================================================================= 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 -7.151 -0.692 -2.711 -99.200 -91.000 TRP6 5 1.020 -5.788 -0.348 -4.604 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yt6A19 ALA 1 HA -0.04 -0.12 0.21 -0.75 4.34 3.63 1yt6A19 ALA 1 HB3 -0.04 -0.01 0.01 -0.04 1.41 1.33 1yt6A19 CYS 2 H -0.06 0.03 0.08 -0.55 8.50 8.00 1yt6A19 CYS 2 HA -0.07 0.20 0.80 -0.75 4.58 4.76 1yt6A19 CYS 2 HB2 -0.05 -0.04 0.05 -0.04 2.97 2.89 1yt6A19 CYS 2 HB3 -0.08 0.02 -0.14 -0.04 2.97 2.74 1yt6A19 LEU 3 H -0.11 0.17 -0.01 -0.55 8.37 7.88 1yt6A19 LEU 3 HA -0.33 0.24 0.83 -0.75 4.35 4.34 1yt6A19 LEU 3 HB2 -0.14 0.12 -0.86 -0.04 1.64 0.72 1yt6A19 LEU 3 HB3 -0.36 -0.29 -0.22 -0.04 1.64 0.72 1yt6A19 LEU 3 HG -0.12 -0.03 -0.05 -0.04 1.64 1.40 1yt6A19 LEU 3 HD13 -0.47 -0.03 -0.07 -0.04 0.93 0.33 1yt6A19 LEU 3 HD23 -0.20 0.02 -0.25 -0.04 0.89 0.42 1yt6A19 PRO 4 HA -0.20 0.07 0.31 -0.51 4.44 4.10 1yt6A19 PRO 4 HB2 -1.09 0.01 -0.05 -0.04 2.28 1.11 1yt6A19 PRO 4 HB3 -0.20 0.03 0.08 -0.04 2.02 1.90 1yt6A19 PRO 4 HG2 -0.43 0.03 0.05 -0.04 2.03 1.64 1yt6A19 PRO 4 HG3 -0.25 0.06 0.06 -0.04 2.03 1.86 1yt6A19 PRO 4 HD2 -0.91 0.06 0.15 -0.04 3.68 2.94 1yt6A19 PRO 4 HD3 -0.36 0.31 0.21 -0.04 3.65 3.76 1yt6A19 TRP 5 H -0.80 -0.04 -0.67 -0.55 7.97 5.91 1yt6A19 TRP 5 HA 0.00 0.17 0.53 -0.75 4.62 4.57 1yt6A19 TRP 5 HB2 0.00 -0.02 0.18 -0.04 3.23 3.35 1yt6A19 TRP 5 HB3 0.00 0.10 0.03 -0.04 3.23 3.32 1yt6A19 TRP 5 HD1 0.00 0.07 -0.19 -0.04 7.22 7.06 1yt6A19 TRP 5 HE1 0.00 0.01 -0.06 -0.04 10.20 10.11 1yt6A19 TRP 5 HE3 0.00 0.03 -0.43 -0.04 7.59 7.15 1yt6A19 TRP 5 HZ2 0.00 0.01 -0.03 -0.04 7.44 7.37 1yt6A19 TRP 5 HZ3 0.00 -0.02 -0.08 -0.04 7.13 6.99 1yt6A19 TRP 5 HH2 0.00 0.01 -0.04 -0.04 7.19 7.12 1yt6A19 SER 6 H -0.06 0.37 -0.15 -0.55 8.46 8.07 1yt6A19 SER 6 HA 0.14 0.13 0.40 -0.75 4.49 4.41 1yt6A19 SER 6 HB2 0.53 0.22 -0.14 -0.04 3.95 4.52 1yt6A19 SER 6 HB3 0.06 -0.00 -0.05 -0.04 3.93 3.91 1yt6A19 ASP 7 H 0.04 0.13 0.10 -0.55 8.40 8.12 1yt6A19 ASP 7 HA 0.00 0.00 0.36 -0.75 4.63 4.24 1yt6A19 ASP 7 HB2 -0.02 -0.04 0.18 -0.04 2.71 2.79 1yt6A19 ASP 7 HB3 -0.02 0.12 0.14 -0.04 2.70 2.89 1yt6A19 GLY 8 H -0.01 0.12 0.23 -0.55 8.43 8.22 1yt6A19 GLY 8 HA2 -0.05 0.20 0.93 -0.51 4.01 4.58 1yt6A19 GLY 8 HA3 -0.04 0.04 0.50 -0.51 4.01 4.00 1yt6A19 PRO 9 HA -0.01 0.10 0.45 -0.51 4.44 4.48 1yt6A19 PRO 9 HB2 -0.01 0.03 0.21 -0.04 2.28 2.47 1yt6A19 PRO 9 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.05 1yt6A19 PRO 9 HG2 -0.02 0.06 -0.01 -0.04 2.03 2.03 1yt6A19 PRO 9 HG3 -0.01 0.02 0.02 -0.04 2.03 2.02 1yt6A19 PRO 9 HD2 -0.03 0.25 -0.04 -0.04 3.68 3.83 1yt6A19 PRO 9 HD3 -0.02 0.01 -0.12 -0.04 3.65 3.49 1yt6A19 CYS 10 H -0.01 0.59 -0.22 -0.55 8.50 8.30 1yt6A19 CYS 10 HA -0.01 0.24 0.70 -0.75 4.58 4.76 1yt6A19 CYS 10 HB2 -0.02 0.04 0.00 -0.04 2.97 2.95 1yt6A19 CYS 10 HB3 -0.02 0.00 0.01 -0.04 2.97 2.92