============================================================================= 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 3 1.040 1.096 6.030 -8.424 -99.200 -91.000 TRP6 3 1.020 0.246 5.673 -6.211 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0aA1 CYS 1 H -0.05 0.00 0.16 -0.55 8.50 8.07 1n0aA1 CYS 1 HA -0.10 -0.06 0.35 -0.75 4.58 4.01 1n0aA1 CYS 1 HB2 -0.12 -0.05 -0.01 -0.04 2.97 2.74 1n0aA1 CYS 1 HB3 -0.22 0.11 -0.01 -0.04 2.97 2.81 1n0aA1 THR 2 H -0.16 0.65 0.26 -0.55 8.28 8.48 1n0aA1 THR 2 HA -0.04 0.12 0.72 -0.75 4.39 4.43 1n0aA1 THR 2 HB 0.03 0.06 0.05 -0.04 4.32 4.41 1n0aA1 THR 2 HG23 -0.00 0.00 -0.18 -0.04 1.22 1.00 1n0aA1 TRP 3 H 0.20 0.17 0.16 -0.55 7.97 7.95 1n0aA1 TRP 3 HA 0.00 0.17 0.89 -0.75 4.62 4.92 1n0aA1 TRP 3 HB2 0.00 -0.04 0.11 -0.04 3.23 3.26 1n0aA1 TRP 3 HB3 0.00 0.11 -0.05 -0.04 3.23 3.26 1n0aA1 TRP 3 HD1 0.00 -0.02 -0.02 -0.04 7.22 7.15 1n0aA1 TRP 3 HE1 0.00 -0.00 -0.05 -0.04 10.20 10.10 1n0aA1 TRP 3 HE3 0.00 0.14 -0.20 -0.04 7.59 7.49 1n0aA1 TRP 3 HZ2 0.00 -0.02 -0.03 -0.04 7.44 7.35 1n0aA1 TRP 3 HZ3 0.00 0.10 0.03 -0.04 7.13 7.22 1n0aA1 TRP 3 HH2 0.00 -0.02 -0.00 -0.04 7.19 7.13 1n0aA1 GLU 4 H 0.20 0.67 0.21 -0.55 8.60 9.14 1n0aA1 GLU 4 HA 0.09 0.17 0.66 -0.75 4.29 4.45 1n0aA1 GLU 4 HB2 0.09 -0.08 0.11 -0.04 2.09 2.17 1n0aA1 GLU 4 HB3 0.05 -0.06 0.09 -0.04 1.99 2.04 1n0aA1 GLU 4 HG2 0.01 0.09 -0.04 -0.04 2.34 2.36 1n0aA1 GLU 4 HG3 0.02 -0.03 -0.04 -0.04 2.34 2.24 1n0aA1 PRO 5 HA 0.05 0.14 0.39 -0.51 4.44 4.51 1n0aA1 PRO 5 HB2 0.03 0.06 0.01 -0.04 2.28 2.33 1n0aA1 PRO 5 HB3 0.03 0.06 0.11 -0.04 2.02 2.18 1n0aA1 PRO 5 HG2 0.03 -0.02 0.10 -0.04 2.03 2.11 1n0aA1 PRO 5 HG3 0.03 0.08 0.09 -0.04 2.03 2.18 1n0aA1 PRO 5 HD2 0.05 0.07 0.24 -0.04 3.68 4.00 1n0aA1 PRO 5 HD3 0.05 0.21 0.21 -0.04 3.65 4.09 1n0aA1 ASP 6 H 0.05 0.07 -0.17 -0.55 8.40 7.81 1n0aA1 ASP 6 HA 0.03 0.12 0.47 -0.75 4.63 4.50 1n0aA1 ASP 6 HB2 0.03 0.04 0.07 -0.04 2.71 2.81 1n0aA1 ASP 6 HB3 0.03 0.02 0.09 -0.04 2.70 2.80 1n0aA1 GLY 7 H 0.11 0.28 -0.59 -0.55 8.43 7.68 1n0aA1 GLY 7 HA2 0.13 0.08 0.23 -0.51 4.01 3.94 1n0aA1 GLY 7 HA3 0.10 0.14 0.66 -0.51 4.01 4.40 1n0aA1 LYS 8 H 0.11 -0.00 -0.17 -0.55 8.42 7.80 1n0aA1 LYS 8 HA 0.12 0.10 0.39 -0.75 4.32 4.17 1n0aA1 LYS 8 HB2 0.03 -0.07 -0.00 -0.04 1.87 1.79 1n0aA1 LYS 8 HB3 0.00 0.07 -0.06 -0.04 1.79 1.76 1n0aA1 LYS 8 HG2 0.05 -0.01 -0.09 -0.04 1.46 1.37 1n0aA1 LYS 8 HG3 0.02 0.01 -0.04 -0.04 1.46 1.42 1n0aA1 LYS 8 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1n0aA1 LYS 8 HD3 0.06 0.03 -0.08 -0.04 1.68 1.65 1n0aA1 LYS 8 HE2 0.03 0.03 -0.05 -0.04 2.99 2.96 1n0aA1 LYS 8 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1n0aA1 LEU 9 H -0.09 0.16 0.16 -0.55 8.37 8.05 1n0aA1 LEU 9 HA -0.66 0.17 0.86 -0.75 4.35 3.97 1n0aA1 LEU 9 HB2 -0.99 0.02 0.12 -0.04 1.64 0.75 1n0aA1 LEU 9 HB3 -0.42 -0.03 0.18 -0.04 1.64 1.33 1n0aA1 LEU 9 HG -2.26 0.00 -0.05 -0.04 1.64 -0.71 1n0aA1 LEU 9 HD13 -0.49 -0.01 -0.03 -0.04 0.93 0.36 1n0aA1 LEU 9 HD23 -0.48 0.04 -0.19 -0.04 0.89 0.21 1n0aA1 THR 10 H -0.22 0.55 0.29 -0.55 8.28 8.35 1n0aA1 THR 10 HA -0.11 0.13 0.76 -0.75 4.39 4.42 1n0aA1 THR 10 HB -0.05 -0.03 -0.05 -0.04 4.32 4.14 1n0aA1 THR 10 HG23 -0.06 0.02 -0.11 -0.04 1.22 1.03 1n0aA1 CYS 11 H -0.08 0.28 0.07 -0.55 8.50 8.23 1n0aA1 CYS 11 HA -0.08 0.16 0.54 -0.75 4.58 4.44 1n0aA1 CYS 11 HB2 -0.07 0.01 0.03 -0.04 2.97 2.89 1n0aA1 CYS 11 HB3 -0.06 0.04 0.06 -0.04 2.97 2.96