============================================================================= 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 6.741 -0.813 -1.305 -99.200 -91.000 TYR 12 0.840 -10.277 -1.582 6.818 -99.200 -91.000 HIS 13 0.900 -6.412 2.473 1.677 -99.200 -91.000 TRP 30 1.040 5.535 12.106 -1.802 -99.200 -91.000 TRP6 30 1.020 5.839 11.589 -4.116 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtuA16 GLY 1 HA2 -0.02 -0.04 0.07 -0.51 4.01 3.51 2jtuA16 GLY 1 HA3 -0.03 0.06 0.02 -0.51 4.01 3.56 2jtuA16 SER 3 H -0.02 0.11 0.09 -0.55 8.46 8.09 2jtuA16 SER 3 HA -0.01 -0.11 0.25 -0.75 4.49 3.86 2jtuA16 SER 3 HB2 0.02 0.09 -0.04 -0.04 3.95 3.98 2jtuA16 SER 3 HB3 0.05 -0.11 0.00 -0.04 3.93 3.83 2jtuA16 PHE 4 H 0.17 -0.02 -0.09 -0.55 8.34 7.85 2jtuA16 PHE 4 HA 0.01 0.20 0.37 -0.75 4.62 4.45 2jtuA16 PHE 4 HB2 0.01 -0.01 -0.03 -0.04 3.15 3.09 2jtuA16 PHE 4 HB3 0.01 -0.23 0.06 -0.04 3.06 2.86 2jtuA16 PHE 4 HD2 0.02 -0.05 0.02 -0.04 7.28 7.22 2jtuA16 PHE 4 HE2 0.03 0.02 0.00 -0.04 7.38 7.39 2jtuA16 PHE 4 HZ 0.04 0.06 0.01 -0.04 7.32 7.38 2jtuA16 CYS 5 H 0.41 0.01 0.07 -0.55 8.50 8.44 2jtuA16 CYS 5 HA 0.10 0.19 0.48 -0.75 4.58 4.59 2jtuA16 CYS 5 HB2 0.06 -0.10 0.04 -0.04 2.97 2.93 2jtuA16 CYS 5 HB3 0.08 0.07 0.03 -0.04 2.97 3.10 2jtuA16 LYS 6 H 0.05 -0.11 0.01 -0.55 8.42 7.81 2jtuA16 LYS 6 HA 0.03 0.20 0.62 -0.75 4.32 4.41 2jtuA16 LYS 6 HB2 -0.01 -0.20 0.19 -0.04 1.87 1.81 2jtuA16 LYS 6 HB3 0.00 0.09 -0.01 -0.04 1.79 1.83 2jtuA16 LYS 6 HG2 0.02 0.01 -0.25 -0.04 1.46 1.20 2jtuA16 LYS 6 HG3 -0.01 -0.08 -0.24 -0.04 1.46 1.09 2jtuA16 LYS 6 HD2 -0.00 -0.10 -0.25 -0.04 1.69 1.30 2jtuA16 LYS 6 HD3 0.00 0.03 -0.08 -0.04 1.68 1.59 2jtuA16 LYS 6 HE2 0.01 0.03 -0.07 -0.04 2.99 2.92 2jtuA16 LYS 6 HE3 0.01 0.00 -0.10 -0.04 2.99 2.86 2jtuA16 ALA 7 H 0.01 0.09 0.16 -0.55 8.40 8.12 2jtuA16 ALA 7 HA 0.06 0.13 0.35 -0.75 4.34 4.12 2jtuA16 ALA 7 HB3 0.02 0.07 -0.09 -0.04 1.41 1.36 2jtuA16 ASP 8 H 0.04 0.33 0.16 -0.55 8.40 8.38 2jtuA16 ASP 8 HA 0.01 0.10 0.67 -0.75 4.63 4.66 2jtuA16 ASP 8 HB2 0.13 -0.09 -0.26 -0.04 2.71 2.45 2jtuA16 ASP 8 HB3 0.07 0.07 -0.04 -0.04 2.70 2.76 2jtuA16 GLU 9 H 0.01 0.68 0.36 -0.55 8.60 9.11 2jtuA16 GLU 9 HA 0.00 0.00 0.32 -0.75 4.29 3.86 2jtuA16 GLU 9 HB2 0.01 0.18 -0.06 -0.04 2.09 2.18 2jtuA16 GLU 9 HB3 0.01 -0.01 0.19 -0.04 1.99 2.14 2jtuA16 GLU 9 HG2 0.02 0.00 0.06 -0.04 2.34 2.38 2jtuA16 GLU 9 HG3 0.03 -0.11 -0.21 -0.04 2.34 2.01 2jtuA16 LYS 10 H -0.01 0.03 -0.46 -0.55 8.42 7.43 2jtuA16 LYS 10 HA -0.01 0.29 0.73 -0.75 4.32 4.57 2jtuA16 LYS 10 HB2 0.00 0.16 -0.17 -0.04 1.87 1.82 2jtuA16 LYS 10 HB3 -0.01 -0.11 -0.08 -0.04 1.79 1.55 2jtuA16 LYS 10 HG2 -0.01 -0.00 -0.01 -0.04 1.46 1.40 2jtuA16 LYS 10 HG3 -0.01 0.06 0.06 -0.04 1.46 1.53 2jtuA16 LYS 10 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.58 2jtuA16 LYS 10 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.59 2jtuA16 LYS 10 HE2 0.00 0.00 -0.00 -0.04 2.99 2.96 2jtuA16 LYS 10 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 2jtuA16 CYS 12 H -0.08 0.88 0.00 -0.55 8.50 8.76 2jtuA16 CYS 12 HA -0.05 -0.06 0.08 -0.75 4.58 3.79 2jtuA16 CYS 12 HB2 -0.07 -0.20 0.04 -0.04 2.97 2.70 2jtuA16 CYS 12 HB3 -0.05 0.01 -0.38 -0.04 2.97 2.50 2jtuA16 GLU 13 H -0.10 0.05 0.06 -0.55 8.60 8.07 2jtuA16 GLU 13 HA -0.26 0.24 0.92 -0.75 4.29 4.44 2jtuA16 GLU 13 HB2 -0.08 -0.01 -0.08 -0.04 2.09 1.88 2jtuA16 GLU 13 HB3 -0.09 -0.12 0.15 -0.04 1.99 1.89 2jtuA16 GLU 13 HG2 -0.51 0.01 0.02 -0.04 2.34 1.81 2jtuA16 GLU 13 HG3 -0.16 0.07 0.03 -0.04 2.34 2.23 2jtuA16 TYR 14 H -0.00 0.02 0.20 -0.55 8.29 7.96 2jtuA16 TYR 14 HA -0.11 0.34 0.93 -0.75 4.56 4.97 2jtuA16 TYR 14 HB2 -0.02 -0.05 0.13 -0.04 3.06 3.08 2jtuA16 TYR 14 HB3 0.02 -0.05 0.17 -0.04 2.98 3.07 2jtuA16 TYR 14 HD2 0.02 -0.02 0.04 -0.04 7.15 7.15 2jtuA16 TYR 14 HE2 0.00 0.02 -0.01 -0.04 6.85 6.83 2jtuA16 HIS 15 H 0.31 0.24 0.17 -0.55 8.41 8.58 2jtuA16 HIS 15 HA -0.00 -0.13 0.50 -0.75 4.63 4.24 2jtuA16 HIS 15 HB2 0.02 0.07 0.05 -0.04 3.26 3.37 2jtuA16 HIS 15 HB3 -0.02 0.04 0.11 -0.04 3.20 3.29 2jtuA16 HIS 15 HD2 -0.03 -0.22 -0.43 -0.04 6.97 6.25 2jtuA16 HIS 15 HE1 0.01 0.01 0.05 -0.04 7.75 7.78 2jtuA16 ALA 16 H 0.13 -0.01 -0.38 -0.55 8.40 7.59 2jtuA16 ALA 16 HA 0.03 0.18 0.50 -0.75 4.34 4.29 2jtuA16 ALA 16 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 2jtuA16 ASP 17 H 0.04 0.08 -0.24 -0.55 8.40 7.72 2jtuA16 ASP 17 HA 0.01 0.15 0.48 -0.75 4.63 4.51 2jtuA16 ASP 17 HB2 0.03 -0.06 0.08 -0.04 2.71 2.72 2jtuA16 ASP 17 HB3 -0.00 -0.01 0.15 -0.04 2.70 2.79 2jtuA16 CYS 18 H -0.02 0.68 -0.43 -0.55 8.50 8.18 2jtuA16 CYS 18 HA -0.06 -0.06 0.43 -0.75 4.58 4.13 2jtuA16 CYS 18 HB2 -0.06 -0.02 -0.64 -0.04 2.97 2.21 2jtuA16 CYS 18 HB3 -0.12 -0.21 -0.12 -0.04 2.97 2.47 2jtuA16 CYS 19 H -0.31 0.09 0.13 -0.55 8.50 7.86 2jtuA16 CYS 19 HA -0.14 0.28 0.77 -0.75 4.58 4.74 2jtuA16 CYS 19 HB2 -0.56 -0.19 0.18 -0.04 2.97 2.36 2jtuA16 CYS 19 HB3 -0.27 0.12 0.22 -0.04 2.97 3.00 2jtuA16 ASN 20 H -0.24 -0.02 -0.51 -0.55 8.53 7.21 2jtuA16 ASN 20 HA -0.17 0.24 0.67 -0.75 4.76 4.75 2jtuA16 ASN 20 HB2 -0.12 0.14 -0.11 -0.04 2.88 2.74 2jtuA16 ASN 20 HB3 -0.35 0.12 -0.14 -0.04 2.79 2.38 2jtuA16 ASN 20 HD21 -1.20 0.10 -0.18 -0.04 7.03 5.70 2jtuA16 ASN 20 HD22 -0.32 0.15 0.02 -0.04 7.74 7.55 2jtuA16 CYS 21 H -0.08 0.15 0.08 -0.55 8.50 8.10 2jtuA16 CYS 21 HA 0.12 0.13 0.61 -0.75 4.58 4.68 2jtuA16 CYS 21 HB2 -0.02 -0.03 -0.05 -0.04 2.97 2.83 2jtuA16 CYS 21 HB3 0.09 -0.07 0.04 -0.04 2.97 2.98 2jtuA16 CYS 22 H 0.02 0.15 0.02 -0.55 8.50 8.14 2jtuA16 CYS 22 HA -0.12 0.34 0.43 -0.75 4.58 4.48 2jtuA16 CYS 22 HB2 -0.20 -0.04 -0.04 -0.04 2.97 2.65 2jtuA16 CYS 22 HB3 -0.34 -0.00 -0.34 -0.04 2.97 2.25 2jtuA16 LEU 23 H -0.04 0.43 0.20 -0.55 8.37 8.41 2jtuA16 LEU 23 HA 0.30 0.05 0.31 -0.75 4.35 4.26 2jtuA16 LEU 23 HB2 0.01 0.10 0.18 -0.04 1.64 1.88 2jtuA16 LEU 23 HB3 0.02 -0.13 0.18 -0.04 1.64 1.67 2jtuA16 LEU 23 HG 0.10 -0.00 -0.00 -0.04 1.64 1.70 2jtuA16 LEU 23 HD13 0.15 0.05 -0.16 -0.04 0.93 0.93 2jtuA16 LEU 23 HD23 0.01 0.00 -0.00 -0.04 0.89 0.85 2jtuA16 SER 24 H -0.02 0.13 0.02 -0.55 8.46 8.05 2jtuA16 SER 24 HA -0.04 0.12 0.39 -0.75 4.49 4.20 2jtuA16 SER 24 HB2 -0.03 0.06 0.16 -0.04 3.95 4.09 2jtuA16 SER 24 HB3 -0.02 0.02 0.09 -0.04 3.93 3.98 2jtuA16 GLY 25 H -0.15 0.96 -0.25 -0.55 8.43 8.43 2jtuA16 GLY 25 HA2 -0.17 0.07 -0.08 -0.51 4.01 3.32 2jtuA16 GLY 25 HA3 -0.11 0.10 0.34 -0.51 4.01 3.83 2jtuA16 ILE 26 H -0.11 0.04 -0.79 -0.55 8.25 6.84 2jtuA16 ILE 26 HA -0.06 0.32 0.20 -0.75 4.18 3.89 2jtuA16 ILE 26 HB -0.04 -0.12 -0.26 -0.04 1.89 1.44 2jtuA16 ILE 26 HG12 -0.05 -0.00 -0.99 -0.04 1.49 0.40 2jtuA16 ILE 26 HG13 -0.03 -0.04 -0.25 -0.04 1.21 0.84 2jtuA16 ILE 26 HG23 -0.03 -0.02 -0.23 -0.04 0.93 0.62 2jtuA16 ILE 26 HD13 -0.04 0.04 -0.28 -0.04 0.88 0.55 2jtuA16 CYS 27 H -0.04 0.82 0.11 -0.55 8.50 8.85 2jtuA16 CYS 27 HA -0.06 0.05 0.43 -0.75 4.58 4.23 2jtuA16 CYS 27 HB2 -0.05 0.13 0.00 -0.04 2.97 3.01 2jtuA16 CYS 27 HB3 -0.03 -0.25 0.04 -0.04 2.97 2.70 2jtuA16 ALA 28 H -0.03 0.60 0.20 -0.55 8.40 8.61 2jtuA16 ALA 28 HA 0.00 0.13 0.70 -0.75 4.34 4.41 2jtuA16 ALA 28 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.39 2jtuA16 SER 30 H -0.06 0.06 0.07 -0.55 8.46 7.99 2jtuA16 SER 30 HA -0.06 -0.06 0.15 -0.75 4.49 3.76 2jtuA16 SER 30 HB2 -0.12 -0.01 -0.06 -0.04 3.95 3.71 2jtuA16 SER 30 HB3 -0.06 -0.02 -0.07 -0.04 3.93 3.74 2jtuA16 THR 31 H -0.13 0.12 0.05 -0.55 8.28 7.76 2jtuA16 THR 31 HA -0.28 0.13 0.51 -0.75 4.39 3.99 2jtuA16 THR 31 HB -0.18 0.01 0.26 -0.04 4.32 4.36 2jtuA16 THR 31 HG23 -0.07 0.01 0.06 -0.04 1.22 1.18 2jtuA16 ASN 32 H -0.51 0.73 0.11 -0.55 8.53 8.32 2jtuA16 ASN 32 HA -1.38 0.10 0.68 -0.75 4.76 3.40 2jtuA16 ASN 32 HB2 -0.34 -0.03 -0.43 -0.04 2.88 2.04 2jtuA16 ASN 32 HB3 -0.29 0.07 -0.15 -0.04 2.79 2.37 2jtuA16 ASN 32 HD21 -0.20 0.03 -0.00 -0.04 7.03 6.81 2jtuA16 ASN 32 HD22 -0.14 -0.06 0.09 -0.04 7.74 7.60 2jtuA16 TRP 33 H -0.59 -0.04 0.17 -0.55 7.97 6.96 2jtuA16 TRP 33 HA 0.03 0.26 0.91 -0.75 4.62 5.07 2jtuA16 TRP 33 HB2 0.02 0.00 0.02 -0.04 3.23 3.23 2jtuA16 TRP 33 HB3 0.02 0.07 0.05 -0.04 3.23 3.33 2jtuA16 TRP 33 HD1 0.01 -0.04 0.06 -0.04 7.22 7.20 2jtuA16 TRP 33 HE1 0.01 0.03 -0.01 -0.04 10.20 10.19 2jtuA16 TRP 33 HE3 0.03 0.08 -0.11 -0.04 7.59 7.55 2jtuA16 TRP 33 HZ2 0.01 0.01 -0.05 -0.04 7.44 7.36 2jtuA16 TRP 33 HZ3 0.02 0.01 -0.05 -0.04 7.13 7.07 2jtuA16 TRP 33 HH2 0.01 -0.01 -0.06 -0.04 7.19 7.09 2jtuA16 ILE 34 H 0.29 0.02 0.16 -0.55 8.25 8.18 2jtuA16 ILE 34 HA 0.09 0.26 0.77 -0.75 4.18 4.55 2jtuA16 ILE 34 HB 0.09 0.03 0.18 -0.04 1.89 2.14 2jtuA16 ILE 34 HG12 0.31 -0.12 0.04 -0.04 1.49 1.68 2jtuA16 ILE 34 HG13 0.13 0.03 -0.10 -0.04 1.21 1.23 2jtuA16 ILE 34 HG23 0.15 0.06 -0.22 -0.04 0.93 0.89 2jtuA16 ILE 34 HD13 0.09 0.01 -0.01 -0.04 0.88 0.93 2jtuA16 LEU 35 H -0.01 0.02 0.01 -0.55 8.37 7.84 2jtuA16 LEU 35 HA 0.01 0.29 0.93 -0.75 4.35 4.83 2jtuA16 LEU 35 HB2 -0.01 -0.15 0.13 -0.04 1.64 1.57 2jtuA16 LEU 35 HB3 -0.04 0.01 0.03 -0.04 1.64 1.60 2jtuA16 LEU 35 HG 0.04 0.13 -0.01 -0.04 1.64 1.76 2jtuA16 LEU 35 HD13 0.09 -0.02 -0.02 -0.04 0.93 0.94 2jtuA16 LEU 35 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 2jtuA16 PRO 36 HA -0.06 0.11 0.34 -0.51 4.44 4.33 2jtuA16 PRO 36 HB2 -0.04 0.01 0.21 -0.04 2.28 2.42 2jtuA16 PRO 36 HB3 -0.03 0.05 0.07 -0.04 2.02 2.08 2jtuA16 PRO 36 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 2jtuA16 PRO 36 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 2jtuA16 PRO 36 HD2 -0.01 0.09 0.17 -0.04 3.68 3.89 2jtuA16 PRO 36 HD3 -0.00 0.24 0.07 -0.04 3.65 3.92 2jtuA16 GLY 37 H -0.09 0.63 0.02 -0.55 8.43 8.44 2jtuA16 GLY 37 HA2 -0.08 0.19 0.76 -0.51 4.01 4.37 2jtuA16 GLY 37 HA3 -0.08 -0.01 0.29 -0.51 4.01 3.70 2jtuA16 CYS 38 H -0.18 0.30 -0.43 -0.55 8.50 7.65 2jtuA16 CYS 38 HA -0.23 0.24 0.66 -0.75 4.58 4.50 2jtuA16 CYS 38 HB2 -0.33 -0.01 -0.11 -0.04 2.97 2.48 2jtuA16 CYS 38 HB3 -1.48 -0.01 -0.02 -0.04 2.97 1.42