============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 3 1.000 5.519 -1.323 -2.879 -99.200 -91.000 TYR 12 0.840 -10.429 -1.122 6.832 -99.200 -91.000 HIS 13 0.900 -6.550 2.362 1.684 -99.200 -91.000 TRP 30 1.040 6.813 11.389 -1.257 -99.200 -91.000 TRP6 30 1.020 6.820 11.563 -3.643 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtuA12 GLY 1 HA2 -0.01 -0.01 0.04 -0.51 4.01 3.52 2jtuA12 GLY 1 HA3 -0.02 0.01 0.03 -0.51 4.01 3.52 2jtuA12 SER 3 H -0.12 -0.00 0.07 -0.55 8.46 7.86 2jtuA12 SER 3 HA -0.20 -0.03 0.10 -0.75 4.49 3.60 2jtuA12 SER 3 HB2 -0.89 -0.09 0.01 -0.04 3.95 2.94 2jtuA12 SER 3 HB3 -0.48 -0.02 0.04 -0.04 3.93 3.43 2jtuA12 PHE 4 H -0.11 0.01 0.05 -0.55 8.34 7.73 2jtuA12 PHE 4 HA 0.02 0.25 0.81 -0.75 4.62 4.95 2jtuA12 PHE 4 HB2 0.01 0.03 -0.09 -0.04 3.15 3.05 2jtuA12 PHE 4 HB3 0.01 -0.25 0.12 -0.04 3.06 2.90 2jtuA12 PHE 4 HD2 0.01 0.07 -0.08 -0.04 7.28 7.25 2jtuA12 PHE 4 HE2 0.02 0.03 -0.05 -0.04 7.38 7.34 2jtuA12 PHE 4 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 2jtuA12 CYS 5 H 0.19 -0.03 0.11 -0.55 8.50 8.23 2jtuA12 CYS 5 HA 0.07 0.25 0.79 -0.75 4.58 4.94 2jtuA12 CYS 5 HB2 0.05 -0.01 0.01 -0.04 2.97 2.97 2jtuA12 CYS 5 HB3 0.05 0.07 0.02 -0.04 2.97 3.07 2jtuA12 LYS 6 H 0.05 -0.05 0.09 -0.55 8.42 7.95 2jtuA12 LYS 6 HA 0.03 0.13 0.48 -0.75 4.32 4.20 2jtuA12 LYS 6 HB2 0.00 -0.18 0.20 -0.04 1.87 1.85 2jtuA12 LYS 6 HB3 0.01 0.10 -0.01 -0.04 1.79 1.84 2jtuA12 LYS 6 HG2 0.02 -0.10 -0.05 -0.04 1.46 1.29 2jtuA12 LYS 6 HG3 0.00 0.00 -0.28 -0.04 1.46 1.15 2jtuA12 LYS 6 HD2 0.01 0.00 -0.09 -0.04 1.69 1.57 2jtuA12 LYS 6 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 2jtuA12 LYS 6 HE2 0.02 0.02 -0.06 -0.04 2.99 2.92 2jtuA12 LYS 6 HE3 0.02 -0.05 -0.15 -0.04 2.99 2.77 2jtuA12 ALA 7 H 0.04 0.04 0.12 -0.55 8.40 8.05 2jtuA12 ALA 7 HA 0.08 0.14 0.30 -0.75 4.34 4.11 2jtuA12 ALA 7 HB3 0.02 0.06 -0.04 -0.04 1.41 1.41 2jtuA12 ASP 8 H 0.07 0.33 0.17 -0.55 8.40 8.42 2jtuA12 ASP 8 HA 0.06 0.17 0.64 -0.75 4.63 4.74 2jtuA12 ASP 8 HB2 0.47 -0.00 -0.34 -0.04 2.71 2.79 2jtuA12 ASP 8 HB3 0.16 0.03 -0.04 -0.04 2.70 2.81 2jtuA12 GLU 9 H 0.04 0.59 0.35 -0.55 8.60 9.03 2jtuA12 GLU 9 HA 0.01 0.00 0.30 -0.75 4.29 3.86 2jtuA12 GLU 9 HB2 0.04 0.15 -0.33 -0.04 2.09 1.91 2jtuA12 GLU 9 HB3 0.02 0.00 0.20 -0.04 1.99 2.17 2jtuA12 GLU 9 HG2 0.03 -0.00 0.07 -0.04 2.34 2.40 2jtuA12 GLU 9 HG3 0.06 -0.05 -0.07 -0.04 2.34 2.24 2jtuA12 LYS 10 H 0.00 0.01 -0.67 -0.55 8.42 7.21 2jtuA12 LYS 10 HA -0.00 0.28 0.73 -0.75 4.32 4.57 2jtuA12 LYS 10 HB2 0.01 0.09 -0.08 -0.04 1.87 1.85 2jtuA12 LYS 10 HB3 -0.00 -0.05 -0.01 -0.04 1.79 1.68 2jtuA12 LYS 10 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.42 2jtuA12 LYS 10 HG3 -0.00 0.06 0.08 -0.04 1.46 1.55 2jtuA12 LYS 10 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2jtuA12 LYS 10 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 2jtuA12 LYS 10 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2jtuA12 LYS 10 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 2jtuA12 CYS 12 H -0.07 0.57 -0.21 -0.55 8.50 8.25 2jtuA12 CYS 12 HA -0.04 -0.07 0.08 -0.75 4.58 3.80 2jtuA12 CYS 12 HB2 -0.05 -0.17 0.03 -0.04 2.97 2.75 2jtuA12 CYS 12 HB3 -0.05 0.03 -0.37 -0.04 2.97 2.54 2jtuA12 GLU 13 H -0.05 0.01 0.10 -0.55 8.60 8.12 2jtuA12 GLU 13 HA -0.17 0.25 0.96 -0.75 4.29 4.56 2jtuA12 GLU 13 HB2 -0.16 0.00 -0.01 -0.04 2.09 1.88 2jtuA12 GLU 13 HB3 -0.08 0.07 -0.02 -0.04 1.99 1.92 2jtuA12 GLU 13 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.30 2jtuA12 GLU 13 HG3 0.08 -0.09 0.10 -0.04 2.34 2.39 2jtuA12 TYR 14 H 0.03 -0.00 0.17 -0.55 8.29 7.94 2jtuA12 TYR 14 HA -0.01 0.30 0.91 -0.75 4.56 5.01 2jtuA12 TYR 14 HB2 -0.01 -0.00 0.06 -0.04 3.06 3.07 2jtuA12 TYR 14 HB3 0.03 -0.16 0.11 -0.04 2.98 2.91 2jtuA12 TYR 14 HD2 0.05 -0.06 0.02 -0.04 7.15 7.12 2jtuA12 TYR 14 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 2jtuA12 HIS 15 H 0.45 0.19 0.14 -0.55 8.41 8.64 2jtuA12 HIS 15 HA 0.01 0.05 0.53 -0.75 4.63 4.47 2jtuA12 HIS 15 HB2 0.04 0.01 0.04 -0.04 3.26 3.31 2jtuA12 HIS 15 HB3 -0.01 0.05 -0.00 -0.04 3.20 3.19 2jtuA12 HIS 15 HD2 -0.03 -0.13 -0.27 -0.04 6.97 6.49 2jtuA12 HIS 15 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.66 2jtuA12 ALA 16 H 0.14 0.02 -0.19 -0.55 8.40 7.83 2jtuA12 ALA 16 HA 0.03 0.16 0.41 -0.75 4.34 4.19 2jtuA12 ALA 16 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2jtuA12 ASP 17 H 0.04 0.12 -0.62 -0.55 8.40 7.39 2jtuA12 ASP 17 HA 0.01 0.18 0.63 -0.75 4.63 4.70 2jtuA12 ASP 17 HB2 0.03 -0.10 0.02 -0.04 2.71 2.62 2jtuA12 ASP 17 HB3 -0.00 0.02 0.12 -0.04 2.70 2.79 2jtuA12 CYS 18 H -0.01 0.47 -0.47 -0.55 8.50 7.95 2jtuA12 CYS 18 HA -0.04 -0.04 0.41 -0.75 4.58 4.17 2jtuA12 CYS 18 HB2 -0.07 0.00 -0.57 -0.04 2.97 2.29 2jtuA12 CYS 18 HB3 -0.14 -0.21 -0.03 -0.04 2.97 2.55 2jtuA12 CYS 19 H -0.18 0.12 0.12 -0.55 8.50 8.01 2jtuA12 CYS 19 HA -0.04 0.29 0.85 -0.75 4.58 4.93 2jtuA12 CYS 19 HB2 -0.01 -0.02 0.15 -0.04 2.97 3.05 2jtuA12 CYS 19 HB3 0.05 0.14 0.20 -0.04 2.97 3.32 2jtuA12 ASN 20 H -0.19 -0.00 -0.33 -0.55 8.53 7.46 2jtuA12 ASN 20 HA -0.16 0.22 0.58 -0.75 4.76 4.65 2jtuA12 ASN 20 HB2 -0.30 0.13 -0.12 -0.04 2.88 2.56 2jtuA12 ASN 20 HB3 -0.72 0.13 -0.16 -0.04 2.79 1.99 2jtuA12 ASN 20 HD21 -2.36 0.11 -0.19 -0.04 7.03 4.55 2jtuA12 ASN 20 HD22 -0.70 0.15 0.01 -0.04 7.74 7.17 2jtuA12 CYS 21 H -0.16 0.30 0.07 -0.55 8.50 8.15 2jtuA12 CYS 21 HA 0.09 0.11 0.70 -0.75 4.58 4.73 2jtuA12 CYS 21 HB2 -0.04 0.02 -0.20 -0.04 2.97 2.71 2jtuA12 CYS 21 HB3 -0.02 0.07 0.25 -0.04 2.97 3.23 2jtuA12 CYS 22 H -0.02 0.15 0.01 -0.55 8.50 8.09 2jtuA12 CYS 22 HA -0.16 0.25 0.76 -0.75 4.58 4.68 2jtuA12 CYS 22 HB2 -0.15 -0.10 0.11 -0.04 2.97 2.78 2jtuA12 CYS 22 HB3 -0.38 -0.01 -0.22 -0.04 2.97 2.31 2jtuA12 LEU 23 H -0.10 0.33 0.21 -0.55 8.37 8.27 2jtuA12 LEU 23 HA 0.04 0.07 0.46 -0.75 4.35 4.17 2jtuA12 LEU 23 HB2 0.01 0.09 0.07 -0.04 1.64 1.77 2jtuA12 LEU 23 HB3 0.00 0.01 -0.02 -0.04 1.64 1.60 2jtuA12 LEU 23 HG 0.12 -0.07 0.07 -0.04 1.64 1.73 2jtuA12 LEU 23 HD13 0.24 -0.00 -0.16 -0.04 0.93 0.98 2jtuA12 LEU 23 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 2jtuA12 SER 24 H -0.00 0.12 0.08 -0.55 8.46 8.11 2jtuA12 SER 24 HA -0.04 0.02 0.27 -0.75 4.49 3.99 2jtuA12 SER 24 HB2 -0.03 0.03 -0.03 -0.04 3.95 3.87 2jtuA12 SER 24 HB3 -0.03 0.04 0.11 -0.04 3.93 4.01 2jtuA12 GLY 25 H -0.13 0.04 -0.36 -0.55 8.43 7.43 2jtuA12 GLY 25 HA2 -0.12 0.14 0.14 -0.51 4.01 3.66 2jtuA12 GLY 25 HA3 -0.08 -0.00 0.41 -0.51 4.01 3.83 2jtuA12 ILE 26 H -0.11 1.10 -0.27 -0.55 8.25 8.42 2jtuA12 ILE 26 HA -0.06 0.19 0.17 -0.75 4.18 3.73 2jtuA12 ILE 26 HB -0.04 -0.12 -0.30 -0.04 1.89 1.39 2jtuA12 ILE 26 HG12 -0.05 0.17 -0.71 -0.04 1.49 0.85 2jtuA12 ILE 26 HG13 -0.03 -0.09 -0.25 -0.04 1.21 0.79 2jtuA12 ILE 26 HG23 -0.02 -0.04 -0.22 -0.04 0.93 0.61 2jtuA12 ILE 26 HD13 -0.03 0.03 -0.24 -0.04 0.88 0.59 2jtuA12 CYS 27 H -0.05 0.63 0.08 -0.55 8.50 8.61 2jtuA12 CYS 27 HA -0.11 0.06 0.64 -0.75 4.58 4.42 2jtuA12 CYS 27 HB2 -0.06 0.11 -0.01 -0.04 2.97 2.96 2jtuA12 CYS 27 HB3 -0.04 -0.20 0.05 -0.04 2.97 2.74 2jtuA12 ALA 28 H -0.09 0.59 0.10 -0.55 8.40 8.46 2jtuA12 ALA 28 HA -0.00 0.13 0.74 -0.75 4.34 4.45 2jtuA12 ALA 28 HB3 -0.01 0.04 -0.06 -0.04 1.41 1.34 2jtuA12 SER 30 H -0.05 0.13 0.09 -0.55 8.46 8.08 2jtuA12 SER 30 HA -0.04 -0.05 0.14 -0.75 4.49 3.79 2jtuA12 SER 30 HB2 -0.10 -0.07 0.03 -0.04 3.95 3.77 2jtuA12 SER 30 HB3 -0.05 0.01 -0.08 -0.04 3.93 3.77 2jtuA12 THR 31 H -0.11 0.13 0.04 -0.55 8.28 7.79 2jtuA12 THR 31 HA -0.18 0.13 0.54 -0.75 4.39 4.12 2jtuA12 THR 31 HB -0.17 0.02 0.24 -0.04 4.32 4.37 2jtuA12 THR 31 HG23 -0.03 0.01 0.04 -0.04 1.22 1.20 2jtuA12 ASN 32 H -0.41 0.66 0.09 -0.55 8.53 8.33 2jtuA12 ASN 32 HA -1.77 0.10 0.60 -0.75 4.76 2.94 2jtuA12 ASN 32 HB2 -0.38 0.00 -0.47 -0.04 2.88 1.99 2jtuA12 ASN 32 HB3 -0.33 0.07 -0.12 -0.04 2.79 2.37 2jtuA12 ASN 32 HD21 -0.27 0.08 0.02 -0.04 7.03 6.81 2jtuA12 ASN 32 HD22 -0.19 -0.05 0.08 -0.04 7.74 7.54 2jtuA12 TRP 33 H -0.67 -0.07 0.17 -0.55 7.97 6.84 2jtuA12 TRP 33 HA 0.04 0.24 0.85 -0.75 4.62 5.00 2jtuA12 TRP 33 HB2 0.02 0.01 0.01 -0.04 3.23 3.23 2jtuA12 TRP 33 HB3 0.03 0.08 0.05 -0.04 3.23 3.35 2jtuA12 TRP 33 HD1 0.01 -0.05 0.07 -0.04 7.22 7.21 2jtuA12 TRP 33 HE1 0.01 0.03 0.01 -0.04 10.20 10.20 2jtuA12 TRP 33 HE3 0.03 0.12 -0.12 -0.04 7.59 7.57 2jtuA12 TRP 33 HZ2 0.01 0.00 -0.04 -0.04 7.44 7.38 2jtuA12 TRP 33 HZ3 0.02 0.01 -0.05 -0.04 7.13 7.06 2jtuA12 TRP 33 HH2 0.01 -0.01 -0.06 -0.04 7.19 7.09 2jtuA12 ILE 34 H 0.28 -0.01 0.20 -0.55 8.25 8.18 2jtuA12 ILE 34 HA 0.09 0.28 0.77 -0.75 4.18 4.56 2jtuA12 ILE 34 HB 0.12 0.00 0.07 -0.04 1.89 2.03 2jtuA12 ILE 34 HG12 0.22 0.09 -0.36 -0.04 1.49 1.40 2jtuA12 ILE 34 HG13 0.37 -0.10 -0.00 -0.04 1.21 1.43 2jtuA12 ILE 34 HG23 0.09 0.04 0.06 -0.04 0.93 1.07 2jtuA12 ILE 34 HD13 0.10 0.01 -0.03 -0.04 0.88 0.92 2jtuA12 LEU 35 H -0.02 -0.12 0.11 -0.55 8.37 7.79 2jtuA12 LEU 35 HA 0.02 0.18 0.61 -0.75 4.35 4.41 2jtuA12 LEU 35 HB2 -0.01 -0.09 0.16 -0.04 1.64 1.66 2jtuA12 LEU 35 HB3 -0.09 0.02 0.19 -0.04 1.64 1.72 2jtuA12 LEU 35 HG -0.02 0.05 -0.14 -0.04 1.64 1.48 2jtuA12 LEU 35 HD13 0.04 0.01 0.00 -0.04 0.93 0.94 2jtuA12 LEU 35 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.80 2jtuA12 PRO 36 HA -0.02 0.14 0.36 -0.51 4.44 4.41 2jtuA12 PRO 36 HB2 -0.01 -0.03 0.21 -0.04 2.28 2.41 2jtuA12 PRO 36 HB3 -0.00 0.06 0.09 -0.04 2.02 2.12 2jtuA12 PRO 36 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 2jtuA12 PRO 36 HG3 0.00 0.05 0.12 -0.04 2.03 2.16 2jtuA12 PRO 36 HD2 0.01 0.02 0.18 -0.04 3.68 3.84 2jtuA12 PRO 36 HD3 0.02 0.44 0.37 -0.04 3.65 4.44 2jtuA12 GLY 37 H -0.06 0.68 -0.02 -0.55 8.43 8.49 2jtuA12 GLY 37 HA2 -0.08 0.05 0.66 -0.51 4.01 4.13 2jtuA12 GLY 37 HA3 -0.06 0.01 0.17 -0.51 4.01 3.61 2jtuA12 CYS 38 H -0.17 0.11 0.01 -0.55 8.50 7.90 2jtuA12 CYS 38 HA -0.12 0.24 0.59 -0.75 4.58 4.53 2jtuA12 CYS 38 HB2 -0.53 -0.04 -0.08 -0.04 2.97 2.27 2jtuA12 CYS 38 HB3 -0.46 -0.00 -0.03 -0.04 2.97 2.44