============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 3 0.840 28.246 6.277 2.946 -99.200 -91.000 TRP 6 1.040 31.096 1.544 0.547 -99.200 -91.000 TRP6 6 1.020 31.611 2.249 2.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jofA12 ASP 1 HA 0.05 -0.12 0.27 -0.75 4.63 4.08 2jofA12 ASP 1 HB2 0.04 0.06 0.08 -0.04 2.71 2.85 2jofA12 ASP 1 HB3 0.05 0.03 0.10 -0.04 2.70 2.83 2jofA12 ALA 2 H 0.08 0.08 0.17 -0.55 8.40 8.18 2jofA12 ALA 2 HA 0.07 0.22 0.86 -0.75 4.34 4.73 2jofA12 ALA 2 HB3 0.06 0.04 0.09 -0.04 1.41 1.56 2jofA12 TYR 3 H 0.20 0.06 0.16 -0.55 8.29 8.16 2jofA12 TYR 3 HA 0.14 0.13 0.42 -0.75 4.56 4.50 2jofA12 TYR 3 HB2 -0.00 0.08 0.18 -0.04 3.06 3.28 2jofA12 TYR 3 HB3 0.05 -0.01 0.10 -0.04 2.98 3.08 2jofA12 TYR 3 HD2 -0.04 0.09 -0.05 -0.04 7.15 7.11 2jofA12 TYR 3 HE2 -0.16 0.01 -0.08 -0.04 6.85 6.58 2jofA12 ALA 4 H 0.17 0.06 -0.24 -0.55 8.40 7.85 2jofA12 ALA 4 HA 0.11 0.08 0.42 -0.75 4.34 4.20 2jofA12 ALA 4 HB3 0.07 0.04 -0.01 -0.04 1.41 1.48 2jofA12 GLN 5 H 0.08 0.17 -0.41 -0.55 8.47 7.76 2jofA12 GLN 5 HA 0.01 0.05 0.42 -0.75 4.36 4.09 2jofA12 GLN 5 HB2 0.04 0.03 0.12 -0.04 2.15 2.30 2jofA12 GLN 5 HB3 0.07 0.10 0.09 -0.04 2.02 2.24 2jofA12 GLN 5 HG2 0.01 -0.05 0.05 -0.04 2.40 2.37 2jofA12 GLN 5 HG3 0.02 -0.00 0.03 -0.04 2.39 2.40 2jofA12 GLN 5 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.85 2jofA12 GLN 5 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 2jofA12 TRP 6 H 0.15 0.45 -0.06 -0.55 7.97 7.97 2jofA12 TRP 6 HA -0.10 0.06 0.39 -0.75 4.62 4.22 2jofA12 TRP 6 HB2 -0.14 0.03 0.11 -0.04 3.23 3.18 2jofA12 TRP 6 HB3 -0.43 0.05 0.18 -0.04 3.23 2.99 2jofA12 TRP 6 HD1 -0.06 -0.00 -0.08 -0.04 7.22 7.03 2jofA12 TRP 6 HE1 -0.04 0.66 -0.27 -0.04 10.20 10.51 2jofA12 TRP 6 HE3 -0.86 0.04 -0.07 -0.04 7.59 6.66 2jofA12 TRP 6 HZ2 -0.02 0.11 -0.25 -0.04 7.44 7.24 2jofA12 TRP 6 HZ3 -0.07 -0.00 -0.04 -0.04 7.13 6.98 2jofA12 TRP 6 HH2 0.00 0.01 -0.04 -0.04 7.19 7.12 2jofA12 LEU 7 H -0.03 0.54 -0.14 -0.55 8.37 8.20 2jofA12 LEU 7 HA -0.40 -0.02 0.49 -0.75 4.35 3.67 2jofA12 LEU 7 HB2 -0.01 0.11 0.14 -0.04 1.64 1.84 2jofA12 LEU 7 HB3 -0.05 -0.02 0.00 -0.04 1.64 1.53 2jofA12 LEU 7 HG -0.09 0.06 0.04 -0.04 1.64 1.61 2jofA12 LEU 7 HD13 0.22 -0.02 -0.03 -0.04 0.93 1.06 2jofA12 LEU 7 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2jofA12 LYS 8 H -0.06 0.51 -0.10 -0.55 8.42 8.21 2jofA12 LYS 8 HA -0.06 -0.01 0.41 -0.75 4.32 3.91 2jofA12 LYS 8 HB2 -0.02 0.11 0.16 -0.04 1.87 2.08 2jofA12 LYS 8 HB3 -0.04 0.06 0.13 -0.04 1.79 1.90 2jofA12 LYS 8 HG2 -0.03 0.00 0.03 -0.04 1.46 1.42 2jofA12 LYS 8 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.40 2jofA12 LYS 8 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 2jofA12 LYS 8 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 2jofA12 LYS 8 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2jofA12 LYS 8 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2jofA12 ASP 9 H -0.13 0.62 -0.12 -0.55 8.40 8.21 2jofA12 ASP 9 HA -0.10 0.03 0.51 -0.75 4.63 4.31 2jofA12 ASP 9 HB2 -0.20 0.11 0.10 -0.04 2.71 2.69 2jofA12 ASP 9 HB3 -0.14 -0.04 0.10 -0.04 2.70 2.58 2jofA12 GLY 10 H -0.25 0.46 -0.59 -0.55 8.43 7.51 2jofA12 GLY 10 HA2 -0.21 0.04 0.28 -0.51 4.01 3.62 2jofA12 GLY 10 HA3 -0.21 0.08 0.65 -0.51 4.01 4.02 2jofA12 GLY 11 H -0.75 0.52 0.07 -0.55 8.43 7.72 2jofA12 GLY 11 HA2 -2.87 0.08 0.19 -0.51 4.01 0.91 2jofA12 GLY 11 HA3 -1.67 0.00 0.29 -0.51 4.01 2.12 2jofA12 PRO 12 HA 0.07 0.07 0.40 -0.51 4.44 4.48 2jofA12 PRO 12 HB2 -0.03 0.04 0.06 -0.04 2.28 2.31 2jofA12 PRO 12 HB3 0.07 0.01 0.10 -0.04 2.02 2.16 2jofA12 PRO 12 HG2 0.05 0.02 0.09 -0.04 2.03 2.15 2jofA12 PRO 12 HG3 0.25 0.02 0.08 -0.04 2.03 2.35 2jofA12 PRO 12 HD2 -0.26 0.21 0.27 -0.04 3.68 3.87 2jofA12 PRO 12 HD3 -0.45 0.04 0.19 -0.04 3.65 3.39 2jofA12 SER 13 H -0.20 0.55 -0.15 -0.55 8.46 8.11 2jofA12 SER 13 HA -0.07 0.02 0.39 -0.75 4.49 4.08 2jofA12 SER 13 HB2 -0.15 0.07 0.08 -0.04 3.95 3.91 2jofA12 SER 13 HB3 -0.08 -0.03 0.06 -0.04 3.93 3.83 2jofA12 SER 14 H -0.24 0.24 -0.62 -0.55 8.46 7.30 2jofA12 SER 14 HA -0.09 0.08 0.44 -0.75 4.49 4.17 2jofA12 SER 14 HB2 -0.19 -0.09 -0.11 -0.04 3.95 3.52 2jofA12 SER 14 HB3 -0.12 -0.03 0.05 -0.04 3.93 3.79 2jofA12 GLY 15 H -0.05 0.29 -0.45 -0.55 8.43 7.67 2jofA12 GLY 15 HA2 0.05 0.04 0.23 -0.51 4.01 3.81 2jofA12 GLY 15 HA3 0.02 0.03 0.31 -0.51 4.01 3.85 2jofA12 ARG 16 H 0.06 0.06 -0.56 -0.55 8.46 7.47 2jofA12 ARG 16 HA 0.11 0.10 0.50 -0.75 4.34 4.30 2jofA12 ARG 16 HB2 0.08 0.03 -0.04 -0.04 1.90 1.93 2jofA12 ARG 16 HB3 0.20 -0.04 -0.04 -0.04 1.80 1.88 2jofA12 ARG 16 HG2 0.35 -0.03 -0.16 -0.04 1.67 1.79 2jofA12 ARG 16 HG3 0.17 0.09 -0.10 -0.04 1.67 1.79 2jofA12 ARG 16 HD2 0.10 -0.04 -0.03 -0.04 3.22 3.20 2jofA12 ARG 16 HD3 0.08 0.01 -0.02 -0.04 3.22 3.24 2jofA12 PRO 17 HA 0.07 0.06 0.32 -0.51 4.44 4.38 2jofA12 PRO 17 HB2 0.01 -0.04 0.03 -0.04 2.28 2.24 2jofA12 PRO 17 HB3 0.00 0.03 0.03 -0.04 2.02 2.04 2jofA12 PRO 17 HG2 0.03 -0.01 0.07 -0.04 2.03 2.08 2jofA12 PRO 17 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 2jofA12 PRO 17 HD2 0.08 0.04 0.18 -0.04 3.68 3.94 2jofA12 PRO 17 HD3 0.08 0.26 0.25 -0.04 3.65 4.20 2jofA12 PRO 18 HA -1.69 0.11 0.41 -0.51 4.44 2.76 2jofA12 PRO 18 HB2 -0.57 -0.03 -0.11 -0.04 2.28 1.53 2jofA12 PRO 18 HB3 -1.34 0.02 0.03 -0.04 2.02 0.68 2jofA12 PRO 18 HG2 -0.16 -0.01 0.09 -0.04 2.03 1.91 2jofA12 PRO 18 HG3 -0.08 0.02 0.03 -0.04 2.03 1.97 2jofA12 PRO 18 HD2 -0.02 0.04 0.18 -0.04 3.68 3.84 2jofA12 PRO 18 HD3 0.12 0.23 0.10 -0.04 3.65 4.06 2jofA12 PRO 19 HA -0.12 0.12 0.55 -0.51 4.44 4.47 2jofA12 PRO 19 HB2 -0.02 -0.05 0.10 -0.04 2.28 2.27 2jofA12 PRO 19 HB3 -0.07 0.08 0.06 -0.04 2.02 2.05 2jofA12 PRO 19 HG2 0.05 -0.09 0.10 -0.04 2.03 2.05 2jofA12 PRO 19 HG3 -0.05 0.04 -0.01 -0.04 2.03 1.97 2jofA12 PRO 19 HD2 -1.06 0.03 0.14 -0.04 3.68 2.76 2jofA12 PRO 19 HD3 -0.66 0.32 0.21 -0.04 3.65 3.47 2jofA12 SER 20 H -0.12 0.48 0.04 -0.55 8.46 8.31 2jofA12 SER 20 HA -0.10 0.12 0.36 -0.75 4.49 4.11 2jofA12 SER 20 HB2 -0.12 -0.01 0.02 -0.04 3.95 3.80 2jofA12 SER 20 HB3 -0.14 0.03 -0.26 -0.04 3.93 3.52