============================================================================= 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 -3.004 -3.716 -3.485 -99.200 -91.000 TRP6 5 1.020 -3.156 -3.986 -5.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yt6A49 ALA 1 HA 0.03 -0.15 0.19 -0.75 4.34 3.66 1yt6A49 ALA 1 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 1yt6A49 CYS 2 H 0.02 0.48 0.28 -0.55 8.50 8.72 1yt6A49 CYS 2 HA -0.02 0.09 0.69 -0.75 4.58 4.59 1yt6A49 CYS 2 HB2 0.01 0.21 0.20 -0.04 2.97 3.35 1yt6A49 CYS 2 HB3 -0.00 -0.14 -0.06 -0.04 2.97 2.73 1yt6A49 LEU 3 H -0.02 -0.10 -0.25 -0.55 8.37 7.45 1yt6A49 LEU 3 HA -0.16 0.28 0.78 -0.75 4.35 4.50 1yt6A49 LEU 3 HB2 0.05 -0.24 -0.29 -0.04 1.64 1.13 1yt6A49 LEU 3 HB3 -0.37 -0.07 -0.08 -0.04 1.64 1.07 1yt6A49 LEU 3 HG 0.10 -0.12 -0.38 -0.04 1.64 1.20 1yt6A49 LEU 3 HD13 0.08 0.00 -0.04 -0.04 0.93 0.93 1yt6A49 LEU 3 HD23 -0.03 0.04 -0.28 -0.04 0.89 0.57 1yt6A49 PRO 4 HA -0.23 0.14 0.38 -0.51 4.44 4.22 1yt6A49 PRO 4 HB2 -0.90 0.03 -0.04 -0.04 2.28 1.33 1yt6A49 PRO 4 HB3 -0.36 0.05 0.08 -0.04 2.02 1.75 1yt6A49 PRO 4 HG2 -0.85 0.05 0.05 -0.04 2.03 1.24 1yt6A49 PRO 4 HG3 -0.39 0.08 0.06 -0.04 2.03 1.74 1yt6A49 PRO 4 HD2 -1.17 0.06 0.12 -0.04 3.68 2.65 1yt6A49 PRO 4 HD3 -0.40 0.20 0.18 -0.04 3.65 3.59 1yt6A49 TRP 5 H -0.83 0.06 -0.37 -0.55 7.97 6.28 1yt6A49 TRP 5 HA 0.00 0.25 0.80 -0.75 4.62 4.92 1yt6A49 TRP 5 HB2 0.00 0.05 0.14 -0.04 3.23 3.38 1yt6A49 TRP 5 HB3 0.00 0.03 -0.00 -0.04 3.23 3.21 1yt6A49 TRP 5 HD1 0.00 0.02 -0.35 -0.04 7.22 6.84 1yt6A49 TRP 5 HE1 0.00 -0.01 -0.07 -0.04 10.20 10.08 1yt6A49 TRP 5 HE3 0.00 0.04 -0.07 -0.04 7.59 7.51 1yt6A49 TRP 5 HZ2 0.00 0.00 -0.02 -0.04 7.44 7.38 1yt6A49 TRP 5 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.07 1yt6A49 TRP 5 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 1yt6A49 SER 6 H 0.03 0.36 -0.56 -0.55 8.46 7.75 1yt6A49 SER 6 HA 0.05 0.04 0.33 -0.75 4.49 4.15 1yt6A49 SER 6 HB2 0.08 -0.03 -0.21 -0.04 3.95 3.75 1yt6A49 SER 6 HB3 0.10 0.11 0.26 -0.04 3.93 4.36 1yt6A49 ASP 7 H 0.07 -0.05 0.02 -0.55 8.40 7.89 1yt6A49 ASP 7 HA 0.10 0.19 0.44 -0.75 4.63 4.60 1yt6A49 ASP 7 HB2 0.38 0.14 -0.56 -0.04 2.71 2.62 1yt6A49 ASP 7 HB3 0.30 -0.06 -0.03 -0.04 2.70 2.87 1yt6A49 GLY 8 H 0.12 0.11 0.03 -0.55 8.43 8.14 1yt6A49 GLY 8 HA2 0.06 0.07 0.35 -0.51 4.01 3.98 1yt6A49 GLY 8 HA3 0.04 0.10 0.19 -0.51 4.01 3.83 1yt6A49 PRO 9 HA 0.02 0.06 0.52 -0.51 4.44 4.53 1yt6A49 PRO 9 HB2 0.01 0.12 0.04 -0.04 2.28 2.42 1yt6A49 PRO 9 HB3 0.02 -0.01 0.06 -0.04 2.02 2.05 1yt6A49 PRO 9 HG2 0.02 0.05 0.17 -0.04 2.03 2.23 1yt6A49 PRO 9 HG3 0.02 0.01 0.09 -0.04 2.03 2.12 1yt6A49 PRO 9 HD2 0.03 0.11 0.16 -0.04 3.68 3.93 1yt6A49 PRO 9 HD3 0.04 0.05 0.17 -0.04 3.65 3.86 1yt6A49 CYS 10 H 0.01 0.15 0.11 -0.55 8.50 8.22 1yt6A49 CYS 10 HA 0.00 0.12 0.17 -0.75 4.58 4.11 1yt6A49 CYS 10 HB2 0.00 -0.02 0.08 -0.04 2.97 3.00 1yt6A49 CYS 10 HB3 0.00 0.01 0.07 -0.04 2.97 3.01