============================================================================= 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 8.505 -11.691 -0.265 -99.200 -91.000 PHE 5 1.000 7.041 0.251 0.957 -99.200 -91.000 TYR 16 0.840 -3.267 -2.312 -18.943 -99.200 -91.000 HIS 19 0.900 -5.474 -2.825 -8.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA10 PHE 1 HA -0.05 -0.02 0.17 -0.75 4.62 3.96 2jshA10 PHE 1 HB2 -0.03 0.01 0.04 -0.04 3.15 3.13 2jshA10 PHE 1 HB3 -0.04 -0.04 -0.00 -0.04 3.06 2.94 2jshA10 PHE 1 HD2 -0.04 -0.00 -0.07 -0.04 7.28 7.13 2jshA10 PHE 1 HE2 -0.03 0.01 -0.03 -0.04 7.38 7.29 2jshA10 PHE 1 HZ -0.03 0.01 -0.02 -0.04 7.32 7.24 2jshA10 ASN 2 H 0.09 0.18 0.03 -0.55 8.53 8.28 2jshA10 ASN 2 HA -0.08 0.03 0.40 -0.75 4.76 4.36 2jshA10 ASN 2 HB2 -0.06 -0.00 0.16 -0.04 2.88 2.94 2jshA10 ASN 2 HB3 0.01 -0.01 0.13 -0.04 2.79 2.89 2jshA10 ASN 2 HD21 0.02 -0.00 0.05 -0.04 7.03 7.06 2jshA10 ASN 2 HD22 -0.02 -0.01 0.17 -0.04 7.74 7.84 2jshA10 ALA 3 H -0.33 0.53 0.30 -0.55 8.40 8.35 2jshA10 ALA 3 HA -1.20 0.08 0.60 -0.75 4.34 3.06 2jshA10 ALA 3 HB3 -0.22 -0.01 -0.04 -0.04 1.41 1.10 2jshA10 PRO 4 HA -0.20 0.16 0.46 -0.51 4.44 4.35 2jshA10 PRO 4 HB2 -0.12 0.10 0.04 -0.04 2.28 2.27 2jshA10 PRO 4 HB3 -0.16 0.00 0.09 -0.04 2.02 1.91 2jshA10 PRO 4 HG2 -0.15 0.06 -0.02 -0.04 2.03 1.88 2jshA10 PRO 4 HG3 -0.16 0.02 0.03 -0.04 2.03 1.88 2jshA10 PRO 4 HD2 -0.60 0.12 -0.01 -0.04 3.68 3.15 2jshA10 PRO 4 HD3 -0.34 -0.00 0.03 -0.04 3.65 3.29 2jshA10 PHE 5 H -0.70 -0.05 -0.67 -0.55 8.34 6.37 2jshA10 PHE 5 HA -0.04 0.05 0.26 -0.75 4.62 4.14 2jshA10 PHE 5 HB2 -0.03 -0.21 0.10 -0.04 3.15 2.97 2jshA10 PHE 5 HB3 -0.03 0.03 0.02 -0.04 3.06 3.05 2jshA10 PHE 5 HD2 -0.03 0.01 0.01 -0.04 7.28 7.24 2jshA10 PHE 5 HE2 -0.01 0.01 0.02 -0.04 7.38 7.36 2jshA10 PHE 5 HZ -0.01 0.02 0.04 -0.04 7.32 7.33 2jshA10 ASP 6 H 0.17 -0.01 -0.03 -0.55 8.40 7.97 2jshA10 ASP 6 HA 0.04 0.22 0.69 -0.75 4.63 4.82 2jshA10 ASP 6 HB2 0.04 -0.07 0.11 -0.04 2.71 2.74 2jshA10 ASP 6 HB3 0.02 -0.04 -0.03 -0.04 2.70 2.61 2jshA10 VAL 7 H -0.00 0.03 0.01 -0.55 8.24 7.72 2jshA10 VAL 7 HA -0.04 -0.14 0.37 -0.75 4.13 3.57 2jshA10 VAL 7 HB -0.10 -0.04 0.06 -0.04 2.12 2.00 2jshA10 VAL 7 HG13 -0.05 0.02 0.11 -0.04 0.97 1.00 2jshA10 VAL 7 HG23 -0.17 -0.01 0.01 -0.04 0.95 0.74 2jshA10 GLY 8 H -0.04 -0.11 0.26 -0.55 8.43 8.00 2jshA10 GLY 8 HA2 -0.05 -0.07 0.35 -0.51 4.01 3.73 2jshA10 GLY 8 HA3 -0.06 0.30 0.83 -0.51 4.01 4.57 2jshA10 ILE 9 H -0.02 -0.01 0.19 -0.55 8.25 7.86 2jshA10 ILE 9 HA -0.02 0.18 0.93 -0.75 4.18 4.51 2jshA10 ILE 9 HB -0.01 0.15 0.06 -0.04 1.89 2.05 2jshA10 ILE 9 HG12 -0.01 -0.13 0.05 -0.04 1.49 1.35 2jshA10 ILE 9 HG13 -0.02 0.04 -0.00 -0.04 1.21 1.19 2jshA10 ILE 9 HG23 -0.00 -0.04 -0.02 -0.04 0.93 0.83 2jshA10 ILE 9 HD13 0.00 0.06 0.07 -0.04 0.88 0.97 2jshA10 LYS 10 H -0.02 0.05 -0.01 -0.55 8.42 7.88 2jshA10 LYS 10 HA -0.01 0.08 0.35 -0.75 4.32 3.99 2jshA10 LYS 10 HB2 -0.02 0.01 0.02 -0.04 1.87 1.85 2jshA10 LYS 10 HB3 -0.01 0.07 0.03 -0.04 1.79 1.84 2jshA10 LYS 10 HG2 -0.01 0.07 0.06 -0.04 1.46 1.54 2jshA10 LYS 10 HG3 -0.02 -0.11 0.12 -0.04 1.46 1.42 2jshA10 LYS 10 HD2 -0.02 0.07 0.02 -0.04 1.69 1.72 2jshA10 LYS 10 HD3 -0.02 0.04 0.04 -0.04 1.68 1.70 2jshA10 LYS 10 HE2 -0.04 -0.20 0.15 -0.04 2.99 2.86 2jshA10 LYS 10 HE3 -0.03 -0.06 -0.00 -0.04 2.99 2.86 2jshA10 LEU 11 H -0.02 0.05 -0.78 -0.55 8.37 7.08 2jshA10 LEU 11 HA 0.00 0.19 0.69 -0.75 4.35 4.47 2jshA10 LEU 11 HB2 -0.00 -0.04 0.17 -0.04 1.64 1.73 2jshA10 LEU 11 HB3 0.00 0.11 0.05 -0.04 1.64 1.76 2jshA10 LEU 11 HG -0.01 0.06 -0.07 -0.04 1.64 1.58 2jshA10 LEU 11 HD13 -0.01 0.08 -0.37 -0.04 0.93 0.60 2jshA10 LEU 11 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.67 2jshA10 SER 12 H -0.01 0.76 0.03 -0.55 8.46 8.70 2jshA10 SER 12 HA -0.02 0.09 0.49 -0.75 4.49 4.29 2jshA10 SER 12 HB2 -0.01 0.13 0.14 -0.04 3.95 4.17 2jshA10 SER 12 HB3 -0.00 0.10 0.23 -0.04 3.93 4.21 2jshA10 GLY 13 H 0.01 0.22 0.04 -0.55 8.43 8.16 2jshA10 GLY 13 HA2 0.03 0.03 0.33 -0.51 4.01 3.89 2jshA10 GLY 13 HA3 0.02 0.09 0.28 -0.51 4.01 3.90 2jshA10 ALA 14 H 0.02 -0.09 -1.19 -0.55 8.40 6.60 2jshA10 ALA 14 HA 0.08 0.12 0.57 -0.75 4.34 4.36 2jshA10 ALA 14 HB3 0.03 -0.00 0.02 -0.04 1.41 1.41 2jshA10 GLN 15 H -0.02 0.66 0.23 -0.55 8.47 8.80 2jshA10 GLN 15 HA -0.19 0.00 0.40 -0.75 4.36 3.82 2jshA10 GLN 15 HB2 -0.09 -0.13 0.23 -0.04 2.15 2.11 2jshA10 GLN 15 HB3 -0.19 -0.02 0.12 -0.04 2.02 1.89 2jshA10 GLN 15 HG2 -0.06 0.10 0.19 -0.04 2.40 2.59 2jshA10 GLN 15 HG3 -0.06 -0.13 -0.01 -0.04 2.39 2.14 2jshA10 GLN 15 HE21 -0.04 -0.07 -0.04 -0.04 6.97 6.78 2jshA10 GLN 15 HE22 -0.04 -0.00 -0.00 -0.04 7.69 7.60 2jshA10 TYR 16 H 0.04 0.24 -0.52 -0.55 8.29 7.49 2jshA10 TYR 16 HA 0.01 -0.09 0.31 -0.75 4.56 4.04 2jshA10 TYR 16 HB2 0.01 -0.09 0.03 -0.04 3.06 2.96 2jshA10 TYR 16 HB3 0.01 0.20 -0.19 -0.04 2.98 2.96 2jshA10 TYR 16 HD2 0.01 0.06 -0.34 -0.04 7.15 6.84 2jshA10 TYR 16 HE2 0.01 -0.08 -0.02 -0.04 6.85 6.73 2jshA10 GLN 17 H 0.16 0.14 0.09 -0.55 8.47 8.32 2jshA10 GLN 17 HA 0.10 -0.06 0.30 -0.75 4.36 3.95 2jshA10 GLN 17 HB2 0.12 -0.00 0.15 -0.04 2.15 2.37 2jshA10 GLN 17 HB3 0.21 -0.00 0.01 -0.04 2.02 2.20 2jshA10 GLN 17 HG2 0.25 0.43 -0.21 -0.04 2.40 2.82 2jshA10 GLN 17 HG3 0.15 -0.04 0.11 -0.04 2.39 2.57 2jshA10 GLN 17 HE21 0.20 0.00 -0.00 -0.04 6.97 7.13 2jshA10 GLN 17 HE22 0.14 -0.02 -0.02 -0.04 7.69 7.76 2jshA10 GLN 18 H -0.02 -0.14 -0.91 -0.55 8.47 6.85 2jshA10 GLN 18 HA -0.06 0.31 0.39 -0.75 4.36 4.25 2jshA10 GLN 18 HB2 -0.14 0.10 -0.12 -0.04 2.15 1.95 2jshA10 GLN 18 HB3 -0.06 -0.54 0.03 -0.04 2.02 1.41 2jshA10 GLN 18 HG2 -0.09 0.15 0.10 -0.04 2.40 2.51 2jshA10 GLN 18 HG3 -0.10 0.02 0.06 -0.04 2.39 2.34 2jshA10 GLN 18 HE21 -0.05 0.04 0.03 -0.04 6.97 6.95 2jshA10 GLN 18 HE22 -0.10 0.05 -0.00 -0.04 7.69 7.59 2jshA10 HIS 19 H 0.10 -0.07 -0.80 -0.55 8.41 7.09 2jshA10 HIS 19 HA 0.00 -0.10 0.16 -0.75 4.63 3.94 2jshA10 HIS 19 HB2 0.00 -0.01 0.08 -0.04 3.26 3.30 2jshA10 HIS 19 HB3 0.00 0.10 -0.13 -0.04 3.20 3.14 2jshA10 HIS 19 HD2 0.00 -0.04 0.07 -0.04 6.97 6.96 2jshA10 HIS 19 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.64 2jshA10 GLY 20 H -0.07 -0.42 -0.56 -0.55 8.43 6.84 2jshA10 GLY 20 HA2 -0.16 0.14 0.46 -0.51 4.01 3.95 2jshA10 GLY 20 HA3 -0.22 0.16 0.23 -0.51 4.01 3.68 2jshA10 ARG 21 H -0.07 -0.06 -0.03 -0.55 8.46 7.75 2jshA10 ARG 21 HA -0.04 0.43 0.72 -0.75 4.34 4.70 2jshA10 ARG 21 HB2 -0.05 -0.06 0.20 -0.04 1.90 1.94 2jshA10 ARG 21 HB3 -0.03 -0.14 0.11 -0.04 1.80 1.70 2jshA10 ARG 21 HG2 -0.03 -0.26 0.15 -0.04 1.67 1.49 2jshA10 ARG 21 HG3 -0.04 0.21 0.08 -0.04 1.67 1.88 2jshA10 ARG 21 HD2 -0.06 -0.08 0.03 -0.04 3.22 3.08 2jshA10 ARG 21 HD3 -0.05 0.16 0.10 -0.04 3.22 3.39 2jshA10 ALA 22 H -0.01 0.01 0.02 -0.55 8.40 7.87 2jshA10 ALA 22 HA 0.01 0.22 0.46 -0.75 4.34 4.28 2jshA10 ALA 22 HB3 0.02 -0.01 -0.01 -0.04 1.41 1.37 2jshA10 LEU 23 H -0.01 -0.18 -0.78 -0.55 8.37 6.85 2jshA10 LEU 23 HA 0.01 0.01 -0.13 -0.75 4.35 3.48 2jshA10 LEU 23 HB2 0.01 0.15 -0.33 -0.04 1.64 1.43 2jshA10 LEU 23 HB3 0.01 0.01 -0.08 -0.04 1.64 1.54 2jshA10 LEU 23 HG -0.01 0.16 -0.49 -0.04 1.64 1.26 2jshA10 LEU 23 HD13 0.01 0.00 -0.11 -0.04 0.93 0.79 2jshA10 LEU 23 HD23 -0.02 0.04 -0.19 -0.04 0.89 0.68