============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 3 1.000 13.254 -4.051 10.401 -99.200 -91.000 TYR 12 0.840 -5.266 -10.755 4.411 -99.200 -91.000 HIS 13 0.900 -5.129 -3.972 2.665 -99.200 -91.000 TRP 30 1.040 -9.362 5.311 -2.569 -99.200 -91.000 TRP6 30 1.020 -8.779 3.971 -4.470 -99.200 -91.000 PHE 40 1.000 -5.642 11.411 12.856 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jryA12 GLY 1 HA2 0.07 0.01 0.06 -0.51 4.01 3.63 2jryA12 GLY 1 HA3 0.10 -0.02 0.05 -0.51 4.01 3.64 2jryA12 SER 3 H -0.16 0.08 -0.05 -0.55 8.46 7.79 2jryA12 SER 3 HA -0.00 0.01 0.08 -0.75 4.49 3.83 2jryA12 SER 3 HB2 -0.10 -0.02 0.12 -0.04 3.95 3.91 2jryA12 SER 3 HB3 -0.07 -0.04 0.15 -0.04 3.93 3.94 2jryA12 PHE 4 H 0.17 0.17 -0.02 -0.55 8.34 8.10 2jryA12 PHE 4 HA 0.01 0.11 0.62 -0.75 4.62 4.61 2jryA12 PHE 4 HB2 0.01 -0.01 0.18 -0.04 3.15 3.29 2jryA12 PHE 4 HB3 0.01 0.03 0.14 -0.04 3.06 3.20 2jryA12 PHE 4 HD2 0.01 0.00 0.02 -0.04 7.28 7.27 2jryA12 PHE 4 HE2 0.00 0.00 -0.00 -0.04 7.38 7.34 2jryA12 PHE 4 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 2jryA12 CYS 5 H 0.04 0.45 0.12 -0.55 8.50 8.55 2jryA12 CYS 5 HA 0.09 0.08 0.28 -0.75 4.58 4.27 2jryA12 CYS 5 HB2 0.06 -0.03 -0.12 -0.04 2.97 2.84 2jryA12 CYS 5 HB3 0.08 0.17 -0.60 -0.04 2.97 2.58 2jryA12 LYS 6 H 0.05 0.11 0.03 -0.55 8.42 8.05 2jryA12 LYS 6 HA 0.02 0.14 0.89 -0.75 4.32 4.63 2jryA12 LYS 6 HB2 0.05 0.18 0.33 -0.04 1.87 2.38 2jryA12 LYS 6 HB3 0.03 0.06 0.10 -0.04 1.79 1.94 2jryA12 LYS 6 HG2 0.03 -0.03 0.04 -0.04 1.46 1.46 2jryA12 LYS 6 HG3 0.03 -0.00 0.02 -0.04 1.46 1.46 2jryA12 LYS 6 HD2 0.04 -0.04 -0.17 -0.04 1.69 1.48 2jryA12 LYS 6 HD3 0.05 0.06 -0.12 -0.04 1.68 1.64 2jryA12 LYS 6 HE2 0.04 0.19 0.11 -0.04 2.99 3.29 2jryA12 LYS 6 HE3 0.03 -0.07 0.01 -0.04 2.99 2.91 2jryA12 ALA 7 H 0.01 0.12 0.15 -0.55 8.40 8.14 2jryA12 ALA 7 HA 0.02 0.09 0.43 -0.75 4.34 4.12 2jryA12 ALA 7 HB3 0.01 0.01 0.16 -0.04 1.41 1.54 2jryA12 ASP 8 H 0.01 0.08 0.14 -0.55 8.40 8.08 2jryA12 ASP 8 HA 0.03 0.20 0.53 -0.75 4.63 4.64 2jryA12 ASP 8 HB2 0.01 0.05 0.24 -0.04 2.71 2.97 2jryA12 ASP 8 HB3 0.01 -0.03 0.13 -0.04 2.70 2.76 2jryA12 GLU 9 H 0.02 0.77 0.21 -0.55 8.60 9.06 2jryA12 GLU 9 HA 0.02 -0.00 0.34 -0.75 4.29 3.90 2jryA12 GLU 9 HB2 0.01 -0.07 -0.41 -0.04 2.09 1.58 2jryA12 GLU 9 HB3 0.01 0.14 0.20 -0.04 1.99 2.30 2jryA12 GLU 9 HG2 0.01 0.00 0.06 -0.04 2.34 2.38 2jryA12 GLU 9 HG3 0.01 -0.02 0.03 -0.04 2.34 2.31 2jryA12 LYS 10 H 0.02 0.59 -0.94 -0.55 8.42 7.53 2jryA12 LYS 10 HA 0.02 0.10 0.19 -0.75 4.32 3.87 2jryA12 LYS 10 HB2 0.03 0.11 -0.02 -0.04 1.87 1.95 2jryA12 LYS 10 HB3 0.02 0.01 0.03 -0.04 1.79 1.81 2jryA12 LYS 10 HG2 0.02 0.23 -0.12 -0.04 1.46 1.55 2jryA12 LYS 10 HG3 0.02 -0.09 0.02 -0.04 1.46 1.36 2jryA12 LYS 10 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2jryA12 LYS 10 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 2jryA12 LYS 10 HE2 0.01 -0.11 -0.38 -0.04 2.99 2.48 2jryA12 LYS 10 HE3 0.01 0.23 0.06 -0.04 2.99 3.25 2jryA12 CYS 12 H 0.02 0.19 -0.05 -0.55 8.50 8.11 2jryA12 CYS 12 HA 0.03 -0.07 0.16 -0.75 4.58 3.95 2jryA12 CYS 12 HB2 0.04 -0.06 -0.06 -0.04 2.97 2.84 2jryA12 CYS 12 HB3 0.03 0.04 -0.78 -0.04 2.97 2.22 2jryA12 GLU 13 H 0.07 0.11 0.07 -0.55 8.60 8.30 2jryA12 GLU 13 HA -0.02 0.16 0.45 -0.75 4.29 4.13 2jryA12 GLU 13 HB2 0.27 -0.04 0.09 -0.04 2.09 2.37 2jryA12 GLU 13 HB3 0.24 0.02 0.03 -0.04 1.99 2.24 2jryA12 GLU 13 HG2 0.05 -0.03 -0.06 -0.04 2.34 2.26 2jryA12 GLU 13 HG3 0.07 0.00 0.03 -0.04 2.34 2.41 2jryA12 TYR 14 H 0.17 0.07 -0.10 -0.55 8.29 7.88 2jryA12 TYR 14 HA -0.37 0.23 0.95 -0.75 4.56 4.61 2jryA12 TYR 14 HB2 -0.06 -0.01 0.06 -0.04 3.06 3.01 2jryA12 TYR 14 HB3 -0.06 -0.08 -0.02 -0.04 2.98 2.78 2jryA12 TYR 14 HD2 -0.04 -0.15 -0.23 -0.04 7.15 6.69 2jryA12 TYR 14 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.75 2jryA12 HIS 15 H -1.02 0.21 0.14 -0.55 8.41 7.20 2jryA12 HIS 15 HA 0.05 0.08 0.36 -0.75 4.63 4.37 2jryA12 HIS 15 HB2 0.04 0.11 0.00 -0.04 3.26 3.37 2jryA12 HIS 15 HB3 0.04 -0.08 0.24 -0.04 3.20 3.36 2jryA12 HIS 15 HD2 0.01 0.12 0.02 -0.04 6.97 7.07 2jryA12 HIS 15 HE1 -0.09 0.04 0.05 -0.04 7.75 7.70 2jryA12 ALA 16 H 0.20 -0.01 -0.16 -0.55 8.40 7.88 2jryA12 ALA 16 HA 0.12 0.07 0.33 -0.75 4.34 4.11 2jryA12 ALA 16 HB3 0.13 -0.01 0.02 -0.04 1.41 1.51 2jryA12 ASP 17 H 0.09 0.06 -0.48 -0.55 8.40 7.53 2jryA12 ASP 17 HA 0.06 0.13 0.59 -0.75 4.63 4.65 2jryA12 ASP 17 HB2 0.05 -0.08 0.05 -0.04 2.71 2.69 2jryA12 ASP 17 HB3 0.05 -0.00 0.19 -0.04 2.70 2.89 2jryA12 CYS 18 H 0.08 0.60 -0.27 -0.55 8.50 8.36 2jryA12 CYS 18 HA 0.06 -0.10 0.70 -0.75 4.58 4.48 2jryA12 CYS 18 HB2 0.07 0.08 -0.37 -0.04 2.97 2.70 2jryA12 CYS 18 HB3 0.10 0.10 -0.12 -0.04 2.97 3.01 2jryA12 CYS 19 H 0.05 0.98 0.28 -0.55 8.50 9.26 2jryA12 CYS 19 HA 0.05 0.13 0.51 -0.75 4.58 4.52 2jryA12 CYS 19 HB2 0.03 0.21 0.03 -0.04 2.97 3.20 2jryA12 CYS 19 HB3 0.03 -0.05 0.05 -0.04 2.97 2.95 2jryA12 ASN 20 H 0.06 0.02 -0.76 -0.55 8.53 7.31 2jryA12 ASN 20 HA 0.04 0.15 0.53 -0.75 4.76 4.72 2jryA12 ASN 20 HB2 0.05 -0.04 -0.22 -0.04 2.88 2.63 2jryA12 ASN 20 HB3 0.03 -0.06 -0.05 -0.04 2.79 2.67 2jryA12 ASN 20 HD21 0.01 -0.03 -0.16 -0.04 7.03 6.81 2jryA12 ASN 20 HD22 0.01 -0.03 -0.11 -0.04 7.74 7.57 2jryA12 CYS 21 H 0.07 0.40 0.03 -0.55 8.50 8.45 2jryA12 CYS 21 HA 0.18 0.07 0.83 -0.75 4.58 4.91 2jryA12 CYS 21 HB2 0.10 0.20 0.29 -0.04 2.97 3.51 2jryA12 CYS 21 HB3 0.10 -0.04 -0.03 -0.04 2.97 2.95 2jryA12 CYS 22 H 0.31 0.05 0.02 -0.55 8.50 8.33 2jryA12 CYS 22 HA 0.08 0.10 0.44 -0.75 4.58 4.44 2jryA12 CYS 22 HB2 -0.07 -0.19 -0.35 -0.04 2.97 2.32 2jryA12 CYS 22 HB3 -0.05 0.33 -0.24 -0.04 2.97 2.97 2jryA12 LEU 23 H 0.08 0.54 0.26 -0.55 8.37 8.70 2jryA12 LEU 23 HA 0.07 0.22 0.80 -0.75 4.35 4.70 2jryA12 LEU 23 HB2 0.13 0.09 -0.00 -0.04 1.64 1.82 2jryA12 LEU 23 HB3 0.10 -0.06 0.09 -0.04 1.64 1.72 2jryA12 LEU 23 HG 0.07 -0.02 0.11 -0.04 1.64 1.76 2jryA12 LEU 23 HD13 0.16 0.03 -0.13 -0.04 0.93 0.95 2jryA12 LEU 23 HD23 0.21 -0.00 0.00 -0.04 0.89 1.06 2jryA12 SER 24 H 0.04 0.11 0.10 -0.55 8.46 8.17 2jryA12 SER 24 HA 0.01 0.04 0.35 -0.75 4.49 4.14 2jryA12 SER 24 HB2 0.04 -0.07 0.06 -0.04 3.95 3.95 2jryA12 SER 24 HB3 0.03 0.07 -0.03 -0.04 3.93 3.96 2jryA12 GLY 25 H 0.03 -0.04 -0.34 -0.55 8.43 7.53 2jryA12 GLY 25 HA2 0.02 0.14 0.50 -0.51 4.01 4.15 2jryA12 GLY 25 HA3 0.02 -0.03 0.35 -0.51 4.01 3.84 2jryA12 ILE 26 H 0.03 0.36 -0.05 -0.55 8.25 8.04 2jryA12 ILE 26 HA 0.03 0.21 0.29 -0.75 4.18 3.95 2jryA12 ILE 26 HB 0.03 -0.16 -0.63 -0.04 1.89 1.09 2jryA12 ILE 26 HG12 0.02 -0.16 0.24 -0.04 1.49 1.55 2jryA12 ILE 26 HG13 0.02 0.21 0.43 -0.04 1.21 1.82 2jryA12 ILE 26 HG23 0.03 -0.06 -0.31 -0.04 0.93 0.55 2jryA12 ILE 26 HD13 0.02 -0.03 -0.00 -0.04 0.88 0.83 2jryA12 CYS 27 H 0.03 0.11 -0.64 -0.55 8.50 7.45 2jryA12 CYS 27 HA 0.07 0.10 0.31 -0.75 4.58 4.30 2jryA12 CYS 27 HB2 0.04 0.00 -0.07 -0.04 2.97 2.90 2jryA12 CYS 27 HB3 0.04 -0.04 0.06 -0.04 2.97 2.99 2jryA12 ALA 28 H 0.08 0.88 0.33 -0.55 8.40 9.14 2jryA12 ALA 28 HA 0.03 0.15 0.77 -0.75 4.34 4.54 2jryA12 ALA 28 HB3 0.05 0.03 0.00 -0.04 1.41 1.45 2jryA12 SER 30 H -0.03 0.08 0.04 -0.55 8.46 8.00 2jryA12 SER 30 HA -0.37 -0.07 0.09 -0.75 4.49 3.39 2jryA12 SER 30 HB2 0.55 0.00 0.14 -0.04 3.95 4.61 2jryA12 SER 30 HB3 0.48 -0.04 -0.12 -0.04 3.93 4.20 2jryA12 THR 31 H -0.13 0.12 0.06 -0.55 8.28 7.78 2jryA12 THR 31 HA 0.00 0.22 0.72 -0.75 4.39 4.58 2jryA12 THR 31 HB -0.03 0.08 0.13 -0.04 4.32 4.46 2jryA12 THR 31 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 2jryA12 ASN 32 H -0.09 0.35 -0.12 -0.55 8.53 8.12 2jryA12 ASN 32 HA -0.07 0.09 0.50 -0.75 4.76 4.53 2jryA12 ASN 32 HB2 -0.35 -0.04 -0.61 -0.04 2.88 1.83 2jryA12 ASN 32 HB3 -0.41 -0.09 -0.05 -0.04 2.79 2.20 2jryA12 ASN 32 HD21 -0.17 -0.02 -0.02 -0.04 7.03 6.77 2jryA12 ASN 32 HD22 -0.10 -0.02 0.02 -0.04 7.74 7.59 2jryA12 TRP 33 H -0.52 0.03 -0.01 -0.55 7.97 6.92 2jryA12 TRP 33 HA -0.01 0.13 0.56 -0.75 4.62 4.54 2jryA12 TRP 33 HB2 -0.01 -0.05 0.18 -0.04 3.23 3.31 2jryA12 TRP 33 HB3 -0.01 0.02 0.08 -0.04 3.23 3.28 2jryA12 TRP 33 HD1 -0.02 0.39 -0.33 -0.04 7.22 7.21 2jryA12 TRP 33 HE1 -0.03 0.17 0.01 -0.04 10.20 10.31 2jryA12 TRP 33 HE3 -0.01 0.02 -0.00 -0.04 7.59 7.56 2jryA12 TRP 33 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.34 2jryA12 TRP 33 HZ3 -0.00 0.01 -0.02 -0.04 7.13 7.07 2jryA12 TRP 33 HH2 -0.00 -0.02 -0.03 -0.04 7.19 7.09 2jryA12 ILE 34 H 0.00 0.00 0.06 -0.55 8.25 7.76 2jryA12 ILE 34 HA 0.07 0.21 0.62 -0.75 4.18 4.33 2jryA12 ILE 34 HB -0.08 0.01 0.17 -0.04 1.89 1.95 2jryA12 ILE 34 HG12 -0.45 -0.04 0.06 -0.04 1.49 1.01 2jryA12 ILE 34 HG13 -0.47 0.06 -0.12 -0.04 1.21 0.64 2jryA12 ILE 34 HG23 -0.04 0.01 -0.01 -0.04 0.93 0.85 2jryA12 ILE 34 HD13 -0.24 0.02 -0.02 -0.04 0.88 0.60 2jryA12 LEU 35 H -0.09 0.15 0.04 -0.55 8.37 7.93 2jryA12 LEU 35 HA 0.05 0.09 0.46 -0.75 4.35 4.20 2jryA12 LEU 35 HB2 0.05 0.06 -0.67 -0.04 1.64 1.05 2jryA12 LEU 35 HB3 -0.01 -0.02 -0.13 -0.04 1.64 1.44 2jryA12 LEU 35 HG 0.11 0.11 0.12 -0.04 1.64 1.95 2jryA12 LEU 35 HD13 0.03 -0.03 -0.09 -0.04 0.93 0.80 2jryA12 LEU 35 HD23 -0.02 0.01 -0.42 -0.04 0.89 0.42 2jryA12 PRO 36 HA -0.09 0.12 0.54 -0.51 4.44 4.51 2jryA12 PRO 36 HB2 -0.10 0.02 0.04 -0.04 2.28 2.20 2jryA12 PRO 36 HB3 -0.10 0.04 0.11 -0.04 2.02 2.02 2jryA12 PRO 36 HG2 -0.29 -0.09 0.16 -0.04 2.03 1.77 2jryA12 PRO 36 HG3 -0.11 0.07 0.08 -0.04 2.03 2.03 2jryA12 PRO 36 HD2 -0.03 0.23 0.19 -0.04 3.68 4.02 2jryA12 PRO 36 HD3 -0.10 0.11 0.12 -0.04 3.65 3.74 2jryA12 GLY 37 H -0.14 0.12 -0.02 -0.55 8.43 7.84 2jryA12 GLY 37 HA2 -0.04 0.12 0.35 -0.51 4.01 3.93 2jryA12 GLY 37 HA3 -0.04 0.01 0.31 -0.51 4.01 3.78 2jryA12 CYS 38 H -0.33 0.02 0.12 -0.55 8.50 7.76 2jryA12 CYS 38 HA -0.02 0.08 0.47 -0.75 4.58 4.36 2jryA12 CYS 38 HB2 -0.01 0.30 -0.00 -0.04 2.97 3.22 2jryA12 CYS 38 HB3 -0.11 -0.13 0.09 -0.04 2.97 2.79 2jryA12 SER 39 H 0.01 0.21 0.20 -0.55 8.46 8.33 2jryA12 SER 39 HA 0.02 0.15 0.82 -0.75 4.49 4.72 2jryA12 SER 39 HB2 0.03 0.03 0.08 -0.04 3.95 4.04 2jryA12 SER 39 HB3 0.02 -0.02 0.02 -0.04 3.93 3.91 2jryA12 THR 40 H 0.03 0.14 -0.00 -0.55 8.28 7.90 2jryA12 THR 40 HA 0.03 0.23 0.58 -0.75 4.39 4.48 2jryA12 THR 40 HB 0.01 -0.01 0.08 -0.04 4.32 4.37 2jryA12 THR 40 HG23 0.01 0.04 0.07 -0.04 1.22 1.31 2jryA12 SER 41 H 0.05 0.12 -0.69 -0.55 8.46 7.40 2jryA12 SER 41 HA 0.05 0.17 0.85 -0.75 4.49 4.80 2jryA12 SER 41 HB2 0.15 0.05 -0.09 -0.04 3.95 4.02 2jryA12 SER 41 HB3 0.07 0.05 -0.05 -0.04 3.93 3.96 2jryA12 SER 42 H 0.05 0.16 0.03 -0.55 8.46 8.16 2jryA12 SER 42 HA 0.08 0.01 0.44 -0.75 4.49 4.26 2jryA12 SER 42 HB2 0.01 0.02 0.13 -0.04 3.95 4.07 2jryA12 SER 42 HB3 0.03 0.02 0.04 -0.04 3.93 3.97 2jryA12 PHE 43 H 0.18 0.11 0.16 -0.55 8.34 8.23 2jryA12 PHE 43 HA 0.01 0.22 0.74 -0.75 4.62 4.84 2jryA12 PHE 43 HB2 0.01 0.09 -0.03 -0.04 3.15 3.18 2jryA12 PHE 43 HB3 0.01 0.03 0.17 -0.04 3.06 3.23 2jryA12 PHE 43 HD2 0.01 -0.00 -0.14 -0.04 7.28 7.10 2jryA12 PHE 43 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 2jryA12 PHE 43 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.24 2jryA12 LYS 45 H 0.14 0.18 0.14 -0.55 8.42 8.33 2jryA12 LYS 45 HA 0.05 -0.05 0.20 -0.75 4.32 3.76 2jryA12 LYS 45 HB2 0.06 0.03 0.07 -0.04 1.87 1.98 2jryA12 LYS 45 HB3 0.03 -0.05 0.00 -0.04 1.79 1.73 2jryA12 LYS 45 HG2 0.03 -0.04 0.07 -0.04 1.46 1.47 2jryA12 LYS 45 HG3 0.04 0.02 0.08 -0.04 1.46 1.55 2jryA12 LYS 45 HD2 0.03 0.02 0.03 -0.04 1.69 1.73 2jryA12 LYS 45 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 2jryA12 LYS 45 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2jryA12 LYS 45 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 2jryA12 ILE 46 H 0.02 0.09 0.03 -0.55 8.25 7.83 2jryA12 ILE 46 HA -0.01 0.24 0.64 -0.75 4.18 4.29 2jryA12 ILE 46 HB 0.01 -0.01 0.05 -0.04 1.89 1.89 2jryA12 ILE 46 HG12 0.00 0.15 -0.19 -0.04 1.49 1.41 2jryA12 ILE 46 HG13 0.03 -0.14 -0.48 -0.04 1.21 0.57 2jryA12 ILE 46 HG23 -0.01 0.01 0.04 -0.04 0.93 0.94 2jryA12 ILE 46 HD13 0.01 0.01 -0.03 -0.04 0.88 0.84