============================================================================= 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 -3.113 9.687 -0.832 -99.200 -91.000 PHE 5 1.000 4.066 3.281 -15.371 -99.200 -91.000 TYR 16 0.840 -5.369 -0.250 -2.794 -99.200 -91.000 HIS 19 0.900 4.069 -5.387 -3.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsjA9 PHE 1 HA 0.02 -0.03 0.14 -0.75 4.62 4.00 2jsjA9 PHE 1 HB2 0.05 0.01 -0.02 -0.04 3.15 3.15 2jsjA9 PHE 1 HB3 0.03 -0.01 -0.19 -0.04 3.06 2.85 2jsjA9 PHE 1 HD2 0.03 -0.01 0.00 -0.04 7.28 7.25 2jsjA9 PHE 1 HE2 0.01 0.01 0.00 -0.04 7.38 7.37 2jsjA9 PHE 1 HZ 0.01 0.01 0.00 -0.04 7.32 7.30 2jsjA9 ASN 2 H 0.23 0.11 0.00 -0.55 8.53 8.33 2jsjA9 ASN 2 HA 0.06 0.14 0.54 -0.75 4.76 4.75 2jsjA9 ASN 2 HB2 0.05 0.03 0.12 -0.04 2.88 3.03 2jsjA9 ASN 2 HB3 0.01 -0.01 0.09 -0.04 2.79 2.85 2jsjA9 ASN 2 HD21 0.05 0.01 0.05 -0.04 7.03 7.09 2jsjA9 ASN 2 HD22 0.10 -0.01 0.04 -0.04 7.74 7.83 2jsjA9 ALA 3 H 0.13 0.48 -0.10 -0.55 8.40 8.36 2jsjA9 ALA 3 HA 0.08 0.15 0.69 -0.75 4.34 4.51 2jsjA9 ALA 3 HB3 0.09 0.02 -0.03 -0.04 1.41 1.45 2jsjA9 PRO 4 HA 0.08 0.13 0.52 -0.51 4.44 4.66 2jsjA9 PRO 4 HB2 0.14 0.02 0.00 -0.04 2.28 2.40 2jsjA9 PRO 4 HB3 0.07 0.05 0.09 -0.04 2.02 2.19 2jsjA9 PRO 4 HG2 0.06 0.02 0.04 -0.04 2.03 2.12 2jsjA9 PRO 4 HG3 0.05 0.05 0.07 -0.04 2.03 2.16 2jsjA9 PRO 4 HD2 0.06 0.08 0.17 -0.04 3.68 3.95 2jsjA9 PRO 4 HD3 0.06 0.18 0.22 -0.04 3.65 4.07 2jsjA9 PHE 5 H 0.10 0.17 0.15 -0.55 8.34 8.21 2jsjA9 PHE 5 HA 0.01 0.01 0.32 -0.75 4.62 4.21 2jsjA9 PHE 5 HB2 0.01 -0.05 -0.59 -0.04 3.15 2.48 2jsjA9 PHE 5 HB3 0.01 0.07 0.15 -0.04 3.06 3.25 2jsjA9 PHE 5 HD2 0.00 -0.02 0.04 -0.04 7.28 7.27 2jsjA9 PHE 5 HE2 0.00 -0.00 0.01 -0.04 7.38 7.35 2jsjA9 PHE 5 HZ 0.00 0.00 0.01 -0.04 7.32 7.29 2jsjA9 ASP 6 H 0.09 0.20 -0.58 -0.55 8.40 7.56 2jsjA9 ASP 6 HA 0.07 0.11 0.80 -0.75 4.63 4.86 2jsjA9 ASP 6 HB2 0.10 0.13 -0.01 -0.04 2.71 2.89 2jsjA9 ASP 6 HB3 0.10 -0.14 0.15 -0.04 2.70 2.77 2jsjA9 VAL 7 H 0.09 0.12 0.16 -0.55 8.24 8.05 2jsjA9 VAL 7 HA 0.05 0.01 0.33 -0.75 4.13 3.77 2jsjA9 VAL 7 HB -0.00 -0.01 0.16 -0.04 2.12 2.23 2jsjA9 VAL 7 HG13 0.04 -0.01 0.07 -0.04 0.97 1.04 2jsjA9 VAL 7 HG23 0.04 0.03 -0.19 -0.04 0.95 0.79 2jsjA9 GLY 8 H 0.03 -0.03 -0.18 -0.55 8.43 7.70 2jsjA9 GLY 8 HA2 -0.00 0.04 0.26 -0.51 4.01 3.79 2jsjA9 GLY 8 HA3 -0.01 0.18 0.36 -0.51 4.01 4.03 2jsjA9 ILE 9 H 0.00 0.03 -0.17 -0.55 8.25 7.57 2jsjA9 ILE 9 HA -0.04 0.13 0.34 -0.75 4.18 3.86 2jsjA9 ILE 9 HB -0.03 0.12 0.02 -0.04 1.89 1.96 2jsjA9 ILE 9 HG12 0.00 -0.01 -0.13 -0.04 1.49 1.31 2jsjA9 ILE 9 HG13 -0.01 0.01 -0.32 -0.04 1.21 0.84 2jsjA9 ILE 9 HG23 0.02 -0.07 0.13 -0.04 0.93 0.97 2jsjA9 ILE 9 HD13 -0.07 0.02 -0.07 -0.04 0.88 0.73 2jsjA9 LYS 10 H -0.02 0.35 0.37 -0.55 8.42 8.58 2jsjA9 LYS 10 HA 0.00 0.04 0.65 -0.75 4.32 4.26 2jsjA9 LYS 10 HB2 -0.01 0.15 0.15 -0.04 1.87 2.12 2jsjA9 LYS 10 HB3 -0.00 0.01 -0.02 -0.04 1.79 1.73 2jsjA9 LYS 10 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 2jsjA9 LYS 10 HG3 0.01 -0.02 -0.07 -0.04 1.46 1.33 2jsjA9 LYS 10 HD2 -0.00 0.07 0.01 -0.04 1.69 1.72 2jsjA9 LYS 10 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 2jsjA9 LYS 10 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 2jsjA9 LYS 10 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 2jsjA9 LEU 11 H 0.00 0.12 0.11 -0.55 8.37 8.05 2jsjA9 LEU 11 HA -0.00 -0.01 0.36 -0.75 4.35 3.94 2jsjA9 LEU 11 HB2 -0.00 0.08 -0.16 -0.04 1.64 1.52 2jsjA9 LEU 11 HB3 -0.00 0.03 0.12 -0.04 1.64 1.74 2jsjA9 LEU 11 HG 0.00 -0.00 0.07 -0.04 1.64 1.66 2jsjA9 LEU 11 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.84 2jsjA9 LEU 11 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 2jsjA9 SER 12 H -0.00 0.01 -0.06 -0.55 8.46 7.86 2jsjA9 SER 12 HA -0.00 0.02 0.28 -0.75 4.49 4.03 2jsjA9 SER 12 HB2 -0.01 0.15 -0.58 -0.04 3.95 3.47 2jsjA9 SER 12 HB3 -0.00 -0.08 -0.10 -0.04 3.93 3.71 2jsjA9 GLY 13 H -0.01 0.05 -0.14 -0.55 8.43 7.78 2jsjA9 GLY 13 HA2 -0.02 0.22 0.83 -0.51 4.01 4.53 2jsjA9 GLY 13 HA3 -0.01 0.02 0.37 -0.51 4.01 3.88 2jsjA9 ALA 14 H -0.02 0.22 0.02 -0.55 8.40 8.08 2jsjA9 ALA 14 HA -0.02 0.08 0.45 -0.75 4.34 4.09 2jsjA9 ALA 14 HB3 -0.08 0.00 -0.04 -0.04 1.41 1.25 2jsjA9 GLN 15 H -0.10 0.06 0.05 -0.55 8.47 7.93 2jsjA9 GLN 15 HA -0.00 0.33 0.99 -0.75 4.36 4.92 2jsjA9 GLN 15 HB2 -0.15 0.07 -0.02 -0.04 2.15 2.02 2jsjA9 GLN 15 HB3 -0.30 -0.17 0.12 -0.04 2.02 1.63 2jsjA9 GLN 15 HG2 -1.40 0.02 0.11 -0.04 2.40 1.08 2jsjA9 GLN 15 HG3 -0.46 0.09 0.12 -0.04 2.39 2.10 2jsjA9 GLN 15 HE21 -0.37 0.02 0.03 -0.04 6.97 6.61 2jsjA9 GLN 15 HE22 -0.06 0.03 0.01 -0.04 7.69 7.63 2jsjA9 TYR 16 H -0.76 0.23 0.09 -0.55 8.29 7.30 2jsjA9 TYR 16 HA 0.02 0.11 0.97 -0.75 4.56 4.91 2jsjA9 TYR 16 HB2 0.03 0.23 0.15 -0.04 3.06 3.44 2jsjA9 TYR 16 HB3 0.02 -0.01 0.03 -0.04 2.98 2.97 2jsjA9 TYR 16 HD2 0.02 0.07 0.01 -0.04 7.15 7.21 2jsjA9 TYR 16 HE2 0.01 0.04 0.02 -0.04 6.85 6.88 2jsjA9 GLN 17 H 0.04 0.16 0.05 -0.55 8.47 8.18 2jsjA9 GLN 17 HA 0.05 -0.05 0.34 -0.75 4.36 3.95 2jsjA9 GLN 17 HB2 0.12 -0.00 -0.12 -0.04 2.15 2.11 2jsjA9 GLN 17 HB3 0.14 0.27 0.06 -0.04 2.02 2.45 2jsjA9 GLN 17 HG2 0.07 -0.02 0.15 -0.04 2.40 2.56 2jsjA9 GLN 17 HG3 0.06 -0.06 0.08 -0.04 2.39 2.43 2jsjA9 GLN 17 HE21 0.04 -0.04 0.02 -0.04 6.97 6.94 2jsjA9 GLN 17 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 2jsjA9 GLN 18 H -0.12 -0.17 -0.76 -0.55 8.47 6.87 2jsjA9 GLN 18 HA -0.03 0.24 0.42 -0.75 4.36 4.23 2jsjA9 GLN 18 HB2 -0.51 -0.30 0.04 -0.04 2.15 1.34 2jsjA9 GLN 18 HB3 -0.14 0.03 -0.01 -0.04 2.02 1.85 2jsjA9 GLN 18 HG2 -0.13 0.11 0.05 -0.04 2.40 2.38 2jsjA9 GLN 18 HG3 -0.48 -0.04 0.05 -0.04 2.39 1.88 2jsjA9 GLN 18 HE21 -0.03 0.01 0.09 -0.04 6.97 7.00 2jsjA9 GLN 18 HE22 -0.04 0.05 0.34 -0.04 7.69 8.00 2jsjA9 HIS 19 H 0.11 -0.18 -0.75 -0.55 8.41 7.04 2jsjA9 HIS 19 HA -0.03 0.21 0.53 -0.75 4.63 4.59 2jsjA9 HIS 19 HB2 -0.02 -0.12 0.03 -0.04 3.26 3.12 2jsjA9 HIS 19 HB3 -0.01 -0.09 -0.02 -0.04 3.20 3.04 2jsjA9 HIS 19 HD2 -0.05 -0.03 -0.21 -0.04 6.97 6.63 2jsjA9 HIS 19 HE1 -0.01 0.02 -0.05 -0.04 7.75 7.67 2jsjA9 GLY 20 H 0.12 -0.09 0.02 -0.55 8.43 7.93 2jsjA9 GLY 20 HA2 0.04 -0.05 0.29 -0.51 4.01 3.78 2jsjA9 GLY 20 HA3 0.03 0.21 0.57 -0.51 4.01 4.31 2jsjA9 ARG 21 H 0.06 -0.10 -0.00 -0.55 8.46 7.87 2jsjA9 ARG 21 HA 0.03 -0.09 0.35 -0.75 4.34 3.88 2jsjA9 ARG 21 HB2 0.01 0.08 -0.50 -0.04 1.90 1.44 2jsjA9 ARG 21 HB3 -0.00 0.06 -0.02 -0.04 1.80 1.80 2jsjA9 ARG 21 HG2 0.01 -0.10 0.05 -0.04 1.67 1.59 2jsjA9 ARG 21 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.61 2jsjA9 ARG 21 HD2 -0.00 0.08 -0.05 -0.04 3.22 3.21 2jsjA9 ARG 21 HD3 -0.00 -0.05 -0.03 -0.04 3.22 3.10 2jsjA9 ALA 22 H 0.02 0.04 0.07 -0.55 8.40 7.98 2jsjA9 ALA 22 HA -0.08 0.09 0.31 -0.75 4.34 3.90 2jsjA9 ALA 22 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 2jsjA9 LEU 23 H -0.01 -0.02 -0.12 -0.55 8.37 7.67 2jsjA9 LEU 23 HA -0.01 -0.00 0.14 -0.75 4.35 3.72 2jsjA9 LEU 23 HB2 -0.02 0.30 -0.30 -0.04 1.64 1.58 2jsjA9 LEU 23 HB3 -0.02 -0.01 0.02 -0.04 1.64 1.59 2jsjA9 LEU 23 HG -0.01 -0.17 -0.19 -0.04 1.64 1.23 2jsjA9 LEU 23 HD13 -0.01 0.08 -0.05 -0.04 0.93 0.91 2jsjA9 LEU 23 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82