============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 1 1.000 2.391 -16.301 -7.208 -99.200 -91.000 PHE 5 1.000 6.271 -8.283 -0.057 -99.200 -91.000 TYR 16 0.840 -3.864 -1.324 -19.163 -99.200 -91.000 HIS 19 0.900 -5.265 -2.434 -8.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA26 PHE 1 HA -0.01 -0.01 0.14 -0.75 4.62 3.98 2jshA26 PHE 1 HB2 -0.01 0.01 0.04 -0.04 3.15 3.14 2jshA26 PHE 1 HB3 -0.02 -0.10 0.04 -0.04 3.06 2.94 2jshA26 PHE 1 HD2 -0.03 -0.03 -0.25 -0.04 7.28 6.93 2jshA26 PHE 1 HE2 -0.03 0.00 -0.06 -0.04 7.38 7.25 2jshA26 PHE 1 HZ -0.03 0.01 -0.04 -0.04 7.32 7.23 2jshA26 ASN 2 H 0.19 0.13 0.04 -0.55 8.53 8.34 2jshA26 ASN 2 HA 0.11 -0.05 0.32 -0.75 4.76 4.39 2jshA26 ASN 2 HB2 0.05 -0.01 0.08 -0.04 2.88 2.96 2jshA26 ASN 2 HB3 0.04 -0.01 0.12 -0.04 2.79 2.90 2jshA26 ASN 2 HD21 0.09 0.03 -0.06 -0.04 7.03 7.04 2jshA26 ASN 2 HD22 0.08 0.03 0.00 -0.04 7.74 7.81 2jshA26 ALA 3 H -0.09 0.07 0.15 -0.55 8.40 7.98 2jshA26 ALA 3 HA -0.44 -0.02 0.42 -0.75 4.34 3.55 2jshA26 ALA 3 HB3 0.03 0.05 -0.01 -0.04 1.41 1.45 2jshA26 PRO 4 HA -0.17 0.17 0.45 -0.51 4.44 4.37 2jshA26 PRO 4 HB2 -0.18 0.07 0.09 -0.04 2.28 2.22 2jshA26 PRO 4 HB3 -0.13 0.04 0.11 -0.04 2.02 2.00 2jshA26 PRO 4 HG2 -0.39 0.05 0.01 -0.04 2.03 1.66 2jshA26 PRO 4 HG3 -0.20 0.04 0.05 -0.04 2.03 1.88 2jshA26 PRO 4 HD2 -1.43 0.11 0.09 -0.04 3.68 2.40 2jshA26 PRO 4 HD3 -0.37 0.01 0.14 -0.04 3.65 3.39 2jshA26 PHE 5 H -0.79 -0.03 -0.68 -0.55 8.34 6.30 2jshA26 PHE 5 HA -0.01 0.19 0.35 -0.75 4.62 4.39 2jshA26 PHE 5 HB2 -0.02 -0.07 0.13 -0.04 3.15 3.15 2jshA26 PHE 5 HB3 -0.01 0.04 0.16 -0.04 3.06 3.21 2jshA26 PHE 5 HD2 -0.01 0.04 -0.00 -0.04 7.28 7.27 2jshA26 PHE 5 HE2 0.01 0.08 -0.00 -0.04 7.38 7.42 2jshA26 PHE 5 HZ 0.01 0.03 -0.03 -0.04 7.32 7.29 2jshA26 ASP 6 H 0.20 0.17 0.10 -0.55 8.40 8.32 2jshA26 ASP 6 HA 0.04 0.12 0.30 -0.75 4.63 4.34 2jshA26 ASP 6 HB2 0.02 0.02 0.08 -0.04 2.71 2.78 2jshA26 ASP 6 HB3 0.04 0.03 0.12 -0.04 2.70 2.85 2jshA26 VAL 7 H 0.09 -0.01 -0.77 -0.55 8.24 7.00 2jshA26 VAL 7 HA -0.02 0.03 0.51 -0.75 4.13 3.90 2jshA26 VAL 7 HB 0.01 0.11 0.06 -0.04 2.12 2.26 2jshA26 VAL 7 HG13 -0.12 0.01 0.08 -0.04 0.97 0.90 2jshA26 VAL 7 HG23 0.02 -0.02 -0.02 -0.04 0.95 0.89 2jshA26 GLY 8 H -0.01 0.68 -0.69 -0.55 8.43 7.86 2jshA26 GLY 8 HA2 -0.07 0.11 0.70 -0.51 4.01 4.23 2jshA26 GLY 8 HA3 -0.07 0.19 0.31 -0.51 4.01 3.93 2jshA26 ILE 9 H -0.04 0.14 -0.51 -0.55 8.25 7.28 2jshA26 ILE 9 HA -0.04 0.16 0.86 -0.75 4.18 4.41 2jshA26 ILE 9 HB -0.01 0.24 0.05 -0.04 1.89 2.13 2jshA26 ILE 9 HG12 -0.02 -0.15 0.01 -0.04 1.49 1.28 2jshA26 ILE 9 HG13 -0.02 0.16 -0.25 -0.04 1.21 1.06 2jshA26 ILE 9 HG23 -0.01 -0.08 -0.11 -0.04 0.93 0.69 2jshA26 ILE 9 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.82 2jshA26 LYS 10 H -0.03 0.21 0.08 -0.55 8.42 8.13 2jshA26 LYS 10 HA -0.02 0.07 0.41 -0.75 4.32 4.02 2jshA26 LYS 10 HB2 -0.04 -0.01 -0.06 -0.04 1.87 1.72 2jshA26 LYS 10 HB3 -0.03 0.04 0.08 -0.04 1.79 1.84 2jshA26 LYS 10 HG2 -0.05 0.03 0.05 -0.04 1.46 1.45 2jshA26 LYS 10 HG3 -0.04 -0.07 0.07 -0.04 1.46 1.38 2jshA26 LYS 10 HD2 -0.08 -0.01 -0.01 -0.04 1.69 1.54 2jshA26 LYS 10 HD3 -0.09 0.21 0.06 -0.04 1.68 1.82 2jshA26 LYS 10 HE2 -0.08 0.32 0.06 -0.04 2.99 3.25 2jshA26 LYS 10 HE3 -0.05 -0.43 -0.62 -0.04 2.99 1.85 2jshA26 LEU 11 H -0.03 0.20 0.24 -0.55 8.37 8.23 2jshA26 LEU 11 HA -0.01 0.12 0.75 -0.75 4.35 4.46 2jshA26 LEU 11 HB2 -0.01 -0.07 0.25 -0.04 1.64 1.77 2jshA26 LEU 11 HB3 -0.01 0.04 0.10 -0.04 1.64 1.73 2jshA26 LEU 11 HG -0.02 0.04 0.06 -0.04 1.64 1.68 2jshA26 LEU 11 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.88 2jshA26 LEU 11 HD23 -0.04 0.06 -0.03 -0.04 0.89 0.84 2jshA26 SER 12 H -0.02 0.22 -0.93 -0.55 8.46 7.19 2jshA26 SER 12 HA -0.04 0.12 0.47 -0.75 4.49 4.30 2jshA26 SER 12 HB2 -0.03 0.10 0.11 -0.04 3.95 4.10 2jshA26 SER 12 HB3 -0.01 0.01 -0.01 -0.04 3.93 3.87 2jshA26 GLY 13 H 0.00 0.20 -0.03 -0.55 8.43 8.06 2jshA26 GLY 13 HA2 0.03 0.04 0.36 -0.51 4.01 3.93 2jshA26 GLY 13 HA3 0.02 0.07 0.27 -0.51 4.01 3.87 2jshA26 ALA 14 H 0.01 -0.05 -1.05 -0.55 8.40 6.77 2jshA26 ALA 14 HA 0.08 0.18 0.73 -0.75 4.34 4.57 2jshA26 ALA 14 HB3 0.03 0.00 0.03 -0.04 1.41 1.43 2jshA26 GLN 15 H -0.03 0.97 0.23 -0.55 8.47 9.09 2jshA26 GLN 15 HA -0.20 -0.01 0.39 -0.75 4.36 3.79 2jshA26 GLN 15 HB2 -0.10 -0.11 0.20 -0.04 2.15 2.10 2jshA26 GLN 15 HB3 -0.21 -0.01 0.10 -0.04 2.02 1.86 2jshA26 GLN 15 HG2 -0.06 -0.04 0.21 -0.04 2.40 2.46 2jshA26 GLN 15 HG3 -0.07 -0.07 -0.06 -0.04 2.39 2.15 2jshA26 GLN 15 HE21 -0.04 -0.04 0.04 -0.04 6.97 6.89 2jshA26 GLN 15 HE22 -0.05 -0.01 0.02 -0.04 7.69 7.61 2jshA26 TYR 16 H 0.03 0.23 -0.55 -0.55 8.29 7.45 2jshA26 TYR 16 HA 0.01 -0.10 0.30 -0.75 4.56 4.02 2jshA26 TYR 16 HB2 0.01 -0.10 0.01 -0.04 3.06 2.94 2jshA26 TYR 16 HB3 0.01 0.18 -0.21 -0.04 2.98 2.91 2jshA26 TYR 16 HD2 0.01 0.05 -0.35 -0.04 7.15 6.82 2jshA26 TYR 16 HE2 0.01 -0.08 -0.02 -0.04 6.85 6.72 2jshA26 GLN 17 H 0.16 0.11 0.09 -0.55 8.47 8.28 2jshA26 GLN 17 HA 0.10 -0.09 0.28 -0.75 4.36 3.89 2jshA26 GLN 17 HB2 0.12 0.02 0.14 -0.04 2.15 2.39 2jshA26 GLN 17 HB3 0.22 -0.02 0.00 -0.04 2.02 2.18 2jshA26 GLN 17 HG2 0.25 0.43 -0.21 -0.04 2.40 2.83 2jshA26 GLN 17 HG3 0.16 -0.02 0.11 -0.04 2.39 2.60 2jshA26 GLN 17 HE21 0.21 0.01 -0.00 -0.04 6.97 7.14 2jshA26 GLN 17 HE22 0.16 -0.03 -0.02 -0.04 7.69 7.76 2jshA26 GLN 18 H -0.03 -0.14 -0.89 -0.55 8.47 6.86 2jshA26 GLN 18 HA -0.06 0.27 0.42 -0.75 4.36 4.25 2jshA26 GLN 18 HB2 -0.16 0.06 -0.15 -0.04 2.15 1.86 2jshA26 GLN 18 HB3 -0.09 -0.26 -0.03 -0.04 2.02 1.60 2jshA26 GLN 18 HG2 -0.06 0.04 0.14 -0.04 2.40 2.48 2jshA26 GLN 18 HG3 -0.13 0.08 0.06 -0.04 2.39 2.36 2jshA26 GLN 18 HE21 -0.06 0.02 0.01 -0.04 6.97 6.90 2jshA26 GLN 18 HE22 -0.07 0.01 -0.03 -0.04 7.69 7.56 2jshA26 HIS 19 H 0.08 -0.08 -0.85 -0.55 8.41 7.02 2jshA26 HIS 19 HA 0.00 0.04 0.18 -0.75 4.63 4.09 2jshA26 HIS 19 HB2 0.00 -0.01 0.09 -0.04 3.26 3.30 2jshA26 HIS 19 HB3 -0.00 0.09 -0.17 -0.04 3.20 3.07 2jshA26 HIS 19 HD2 -0.00 -0.05 0.11 -0.04 6.97 6.98 2jshA26 HIS 19 HE1 -0.02 -0.06 0.00 -0.04 7.75 7.63 2jshA26 GLY 20 H -0.09 -0.35 -0.43 -0.55 8.43 7.01 2jshA26 GLY 20 HA2 -0.23 0.29 0.88 -0.51 4.01 4.45 2jshA26 GLY 20 HA3 -0.17 0.11 0.21 -0.51 4.01 3.65 2jshA26 ARG 21 H -0.05 -0.17 0.10 -0.55 8.46 7.79 2jshA26 ARG 21 HA -0.02 0.36 0.96 -0.75 4.34 4.89 2jshA26 ARG 21 HB2 -0.02 0.14 -0.02 -0.04 1.90 1.96 2jshA26 ARG 21 HB3 -0.02 -0.13 0.08 -0.04 1.80 1.69 2jshA26 ARG 21 HG2 -0.00 0.05 -0.09 -0.04 1.67 1.59 2jshA26 ARG 21 HG3 -0.00 0.03 -0.03 -0.04 1.67 1.62 2jshA26 ARG 21 HD2 0.00 0.04 -0.14 -0.04 3.22 3.08 2jshA26 ARG 21 HD3 -0.00 -0.05 -0.09 -0.04 3.22 3.04 2jshA26 ALA 22 H -0.00 -0.07 0.09 -0.55 8.40 7.87 2jshA26 ALA 22 HA 0.02 0.23 0.52 -0.75 4.34 4.35 2jshA26 ALA 22 HB3 0.03 0.01 0.06 -0.04 1.41 1.46 2jshA26 LEU 23 H 0.01 -0.17 -0.42 -0.55 8.37 7.24 2jshA26 LEU 23 HA 0.05 0.07 -0.09 -0.75 4.35 3.62 2jshA26 LEU 23 HB2 0.03 0.23 0.13 -0.04 1.64 1.98 2jshA26 LEU 23 HB3 0.04 0.02 -0.05 -0.04 1.64 1.60 2jshA26 LEU 23 HG 0.01 -0.07 -0.86 -0.04 1.64 0.68 2jshA26 LEU 23 HD13 0.02 0.04 -0.16 -0.04 0.93 0.79 2jshA26 LEU 23 HD23 0.02 0.02 -0.19 -0.04 0.89 0.70