============================================================================= 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. HIS 3 0.900 -28.217 23.333 34.088 -99.200 -91.000 PHE 4 1.000 -22.786 22.502 33.159 -99.200 -91.000 PHE 21 1.000 -20.733 33.378 43.732 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i60S1 ASN 2 HA -0.31 -0.02 0.22 -0.75 4.76 3.90 2i60S1 ASN 2 HB2 0.36 -0.03 0.13 -0.04 2.88 3.30 2i60S1 ASN 2 HB3 -0.11 -0.11 0.05 -0.04 2.79 2.58 2i60S1 ASN 2 HD21 0.26 0.06 0.02 -0.04 7.03 7.33 2i60S1 ASN 2 HD22 0.77 -0.03 0.03 -0.04 7.74 8.46 2i60S1 LEU 3 H -0.38 0.19 0.09 -0.55 8.37 7.73 2i60S1 LEU 3 HA -0.11 0.08 0.33 -0.75 4.35 3.90 2i60S1 LEU 3 HB2 -0.10 0.04 0.12 -0.04 1.64 1.65 2i60S1 LEU 3 HB3 -0.12 0.00 0.04 -0.04 1.64 1.53 2i60S1 LEU 3 HG -0.03 0.02 -0.08 -0.04 1.64 1.51 2i60S1 LEU 3 HD13 -0.03 0.01 -0.05 -0.04 0.93 0.83 2i60S1 LEU 3 HD23 -0.02 0.02 0.02 -0.04 0.89 0.87 2i60S1 HIS 4 H -1.23 0.07 -0.25 -0.55 8.41 6.45 2i60S1 HIS 4 HA -0.11 0.11 0.36 -0.75 4.63 4.24 2i60S1 HIS 4 HB2 -0.57 0.06 -0.08 -0.04 3.26 2.63 2i60S1 HIS 4 HB3 -0.23 0.06 0.05 -0.04 3.20 3.04 2i60S1 HIS 4 HD2 -0.81 0.05 0.00 -0.04 6.97 6.17 2i60S1 HIS 4 HE1 -0.06 0.05 0.04 -0.04 7.75 7.74 2i60S1 PHE 5 H -0.23 0.12 -0.24 -0.55 8.34 7.44 2i60S1 PHE 5 HA 0.04 0.06 0.47 -0.75 4.62 4.44 2i60S1 PHE 5 HB2 -0.01 0.17 0.12 -0.04 3.15 3.38 2i60S1 PHE 5 HB3 0.02 0.01 -0.02 -0.04 3.06 3.02 2i60S1 PHE 5 HD2 0.06 0.03 0.02 -0.04 7.28 7.35 2i60S1 PHE 5 HE2 0.08 0.02 -0.01 -0.04 7.38 7.43 2i60S1 PHE 5 HZ 0.04 0.02 -0.01 -0.04 7.32 7.33 2i60S1 CYS 6 H 0.06 0.79 -0.01 -0.55 8.50 8.80 2i60S1 CYS 6 HA 0.06 0.00 0.26 -0.75 4.58 4.15 2i60S1 CYS 6 HB2 0.02 0.13 -0.05 -0.04 2.97 3.02 2i60S1 CYS 6 HB3 -0.01 0.03 -0.03 -0.04 2.97 2.92 2i60S1 GLN 7 H 0.02 0.45 -0.52 -0.55 8.47 7.87 2i60S1 GLN 7 HA 0.02 -0.03 0.45 -0.75 4.36 4.04 2i60S1 GLN 7 HB2 0.01 0.14 0.11 -0.04 2.15 2.37 2i60S1 GLN 7 HB3 0.01 -0.04 0.05 -0.04 2.02 2.00 2i60S1 GLN 7 HG2 0.00 -0.06 0.06 -0.04 2.40 2.36 2i60S1 GLN 7 HG3 -0.01 0.32 0.09 -0.04 2.39 2.75 2i60S1 GLN 7 HE21 -0.00 -0.05 -0.00 -0.04 6.97 6.88 2i60S1 GLN 7 HE22 -0.00 0.11 0.05 -0.04 7.69 7.81 2i60S1 LEU 8 H 0.07 0.35 -0.04 -0.55 8.37 8.20 2i60S1 LEU 8 HA 0.05 0.03 0.45 -0.75 4.35 4.12 2i60S1 LEU 8 HB2 0.17 0.05 0.26 -0.04 1.64 2.08 2i60S1 LEU 8 HB3 0.10 -0.04 0.02 -0.04 1.64 1.69 2i60S1 LEU 8 HG 0.06 0.24 0.13 -0.04 1.64 2.03 2i60S1 LEU 8 HD13 0.19 -0.04 -0.02 -0.04 0.93 1.02 2i60S1 LEU 8 HD23 0.04 -0.01 0.03 -0.04 0.89 0.90 2i60S1 ARG 9 H 0.09 0.68 -0.04 -0.55 8.46 8.65 2i60S1 ARG 9 HA 0.04 0.03 0.39 -0.75 4.34 4.04 2i60S1 ARG 9 HB2 0.05 0.07 0.01 -0.04 1.90 2.00 2i60S1 ARG 9 HB3 0.03 -0.02 -0.06 -0.04 1.80 1.71 2i60S1 ARG 9 HG2 0.04 -0.02 -0.01 -0.04 1.67 1.63 2i60S1 ARG 9 HG3 0.09 0.04 -0.05 -0.04 1.67 1.70 2i60S1 ARG 9 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 2i60S1 ARG 9 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.10 2i60S1 CYS 10 H 0.04 0.66 -0.16 -0.55 8.50 8.49 2i60S1 CYS 10 HA 0.02 -0.02 0.37 -0.75 4.58 4.20 2i60S1 CYS 10 HB2 0.02 0.10 -0.05 -0.04 2.97 3.00 2i60S1 CYS 10 HB3 0.02 -0.07 -0.34 -0.04 2.97 2.53 2i60S1 LYS 11 H 0.03 0.39 -0.61 -0.55 8.42 7.68 2i60S1 LYS 11 HA 0.02 0.07 0.46 -0.75 4.32 4.12 2i60S1 LYS 11 HB2 0.02 0.22 0.27 -0.04 1.87 2.34 2i60S1 LYS 11 HB3 0.02 0.08 0.13 -0.04 1.79 1.98 2i60S1 LYS 11 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 2i60S1 LYS 11 HG3 0.01 -0.02 0.08 -0.04 1.46 1.48 2i60S1 LYS 11 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 2i60S1 LYS 11 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 2i60S1 LYS 11 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 2i60S1 LYS 11 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 2i60S1 SER 12 H 0.02 0.43 -0.32 -0.55 8.46 8.05 2i60S1 SER 12 HA 0.01 0.02 0.37 -0.75 4.49 4.14 2i60S1 SER 12 HB2 0.02 0.30 0.18 -0.04 3.95 4.40 2i60S1 SER 12 HB3 0.01 -0.07 0.02 -0.04 3.93 3.85 2i60S1 LEU 13 H 0.01 0.29 -0.31 -0.55 8.37 7.82 2i60S1 LEU 13 HA 0.01 0.10 0.63 -0.75 4.35 4.33 2i60S1 LEU 13 HB2 0.01 0.03 0.05 -0.04 1.64 1.69 2i60S1 LEU 13 HB3 0.01 -0.03 0.10 -0.04 1.64 1.68 2i60S1 LEU 13 HG 0.01 0.03 0.00 -0.04 1.64 1.64 2i60S1 LEU 13 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 2i60S1 LEU 13 HD23 0.01 0.00 -0.08 -0.04 0.89 0.78 2i60S1 GLY 14 H 0.01 0.32 -0.46 -0.55 8.43 7.76 2i60S1 GLY 14 HA2 0.01 0.07 0.32 -0.51 4.01 3.90 2i60S1 GLY 14 HA3 0.01 0.05 0.67 -0.51 4.01 4.23 2i60S1 LEU 15 H 0.01 0.45 0.07 -0.55 8.37 8.35 2i60S1 LEU 15 HA 0.01 0.21 0.97 -0.75 4.35 4.78 2i60S1 LEU 15 HB2 0.01 -0.01 -0.03 -0.04 1.64 1.56 2i60S1 LEU 15 HB3 0.01 -0.11 0.12 -0.04 1.64 1.62 2i60S1 LEU 15 HG 0.01 0.08 -0.53 -0.04 1.64 1.16 2i60S1 LEU 15 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.85 2i60S1 LEU 15 HD23 0.00 0.03 -0.03 -0.04 0.89 0.85 2i60S1 LEU 16 H 0.01 0.11 0.14 -0.55 8.37 8.09 2i60S1 LEU 16 HA 0.01 0.14 0.72 -0.75 4.35 4.46 2i60S1 LEU 16 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 2i60S1 LEU 16 HB3 0.01 0.04 0.05 -0.04 1.64 1.70 2i60S1 LEU 16 HG 0.01 -0.02 0.04 -0.04 1.64 1.63 2i60S1 LEU 16 HD13 0.00 0.00 -0.00 -0.04 0.93 0.89 2i60S1 LEU 16 HD23 0.01 0.02 -0.17 -0.04 0.89 0.70 2i60S1 GLY 17 H 0.01 0.13 0.16 -0.55 8.43 8.18 2i60S1 GLY 17 HA2 0.01 0.37 0.96 -0.51 4.01 4.85 2i60S1 GLY 17 HA3 0.01 -0.02 0.08 -0.51 4.01 3.57 2i60S1 ARG 18 H 0.01 0.63 0.33 -0.55 8.46 8.87 2i60S1 ARG 18 HA -0.00 0.02 0.59 -0.75 4.34 4.18 2i60S1 ARG 18 HB2 0.00 -0.03 0.12 -0.04 1.90 1.95 2i60S1 ARG 18 HB3 0.00 0.04 -0.17 -0.04 1.80 1.63 2i60S1 ARG 18 HG2 0.01 0.03 -0.04 -0.04 1.67 1.63 2i60S1 ARG 18 HG3 0.01 0.20 -0.20 -0.04 1.67 1.64 2i60S1 ARG 18 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 2i60S1 ARG 18 HD3 0.01 -0.02 -0.11 -0.04 3.22 3.05 2i60S1 CYS 19 H -0.00 0.06 0.14 -0.55 8.50 8.15 2i60S1 CYS 19 HA 0.02 0.19 0.58 -0.75 4.58 4.61 2i60S1 CYS 19 HB2 -0.01 -0.04 0.11 -0.04 2.97 2.99 2i60S1 CYS 19 HB3 -0.00 0.04 0.09 -0.04 2.97 3.05 2i60S1 ALA 20 H 0.06 0.64 0.15 -0.55 8.40 8.70 2i60S1 ALA 20 HA 0.04 0.15 0.52 -0.75 4.34 4.30 2i60S1 ALA 20 HB3 0.09 0.01 -0.11 -0.04 1.41 1.36 2i60S1 THR 22 HA -0.15 -0.06 0.25 -0.75 4.39 3.68 2i60S1 THR 22 HB -0.32 -0.02 0.11 -0.04 4.32 4.06 2i60S1 THR 22 HG23 -0.15 -0.01 0.07 -0.04 1.22 1.09 2i60S1 PHE 23 H 0.01 0.42 -1.49 -0.55 8.34 6.73 2i60S1 PHE 23 HA -0.00 0.18 0.87 -0.75 4.62 4.92 2i60S1 PHE 23 HB2 -0.00 0.07 0.00 -0.04 3.15 3.18 2i60S1 PHE 23 HB3 -0.00 -0.04 0.10 -0.04 3.06 3.08 2i60S1 PHE 23 HD2 -0.00 0.07 0.08 -0.04 7.28 7.38 2i60S1 PHE 23 HE2 -0.00 -0.02 -0.00 -0.04 7.38 7.32 2i60S1 PHE 23 HZ -0.00 -0.03 -0.01 -0.04 7.32 7.24 2i60S1 CYS 24 H 0.19 0.16 0.13 -0.55 8.50 8.43 2i60S1 CYS 24 HA 0.06 0.15 0.83 -0.75 4.58 4.87 2i60S1 CYS 24 HB2 0.06 0.02 -0.06 -0.04 2.97 2.95 2i60S1 CYS 24 HB3 0.07 -0.01 0.08 -0.04 2.97 3.07 2i60S1 ALA 25 H 0.04 0.54 0.24 -0.55 8.40 8.68 2i60S1 ALA 25 HA 0.02 0.14 0.91 -0.75 4.34 4.65 2i60S1 ALA 25 HB3 0.02 0.03 -0.08 -0.04 1.41 1.35 2i60S1 CYS 26 H 0.01 0.18 0.03 -0.55 8.50 8.18 2i60S1 CYS 26 HA 0.01 0.39 0.69 -0.75 4.58 4.92 2i60S1 CYS 26 HB2 0.01 -0.00 0.06 -0.04 2.97 2.99 2i60S1 CYS 26 HB3 0.01 0.03 -0.01 -0.04 2.97 2.96