============================================================================= 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 5.687 -1.373 -2.566 -99.200 -91.000 TYR 12 0.840 -9.140 -3.469 8.121 -99.200 -91.000 HIS 13 0.900 -6.943 2.351 1.880 -99.200 -91.000 TRP 30 1.040 -4.095 11.996 -7.232 -99.200 -91.000 TRP6 30 1.020 -2.278 10.747 -8.164 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtuA4 GLY 1 HA2 -0.02 -0.02 0.05 -0.51 4.01 3.51 2jtuA4 GLY 1 HA3 -0.01 -0.01 0.02 -0.51 4.01 3.50 2jtuA4 SER 3 H -0.08 0.24 0.07 -0.55 8.46 8.14 2jtuA4 SER 3 HA -0.33 -0.12 0.20 -0.75 4.49 3.49 2jtuA4 SER 3 HB2 -0.09 -0.06 -0.04 -0.04 3.95 3.72 2jtuA4 SER 3 HB3 -0.05 0.19 -0.34 -0.04 3.93 3.69 2jtuA4 PHE 4 H -0.13 0.01 -0.07 -0.55 8.34 7.60 2jtuA4 PHE 4 HA 0.00 0.16 0.48 -0.75 4.62 4.51 2jtuA4 PHE 4 HB2 0.00 0.03 -0.09 -0.04 3.15 3.05 2jtuA4 PHE 4 HB3 0.00 -0.30 0.17 -0.04 3.06 2.90 2jtuA4 PHE 4 HD2 0.00 0.05 -0.10 -0.04 7.28 7.18 2jtuA4 PHE 4 HE2 0.01 0.02 -0.05 -0.04 7.38 7.31 2jtuA4 PHE 4 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.24 2jtuA4 CYS 5 H 0.21 -0.05 0.14 -0.55 8.50 8.25 2jtuA4 CYS 5 HA 0.06 0.23 0.63 -0.75 4.58 4.75 2jtuA4 CYS 5 HB2 0.05 -0.04 0.06 -0.04 2.97 3.00 2jtuA4 CYS 5 HB3 0.04 0.06 0.05 -0.04 2.97 3.08 2jtuA4 LYS 6 H 0.08 -0.15 0.09 -0.55 8.42 7.88 2jtuA4 LYS 6 HA 0.04 0.24 0.84 -0.75 4.32 4.68 2jtuA4 LYS 6 HB2 0.02 -0.20 0.35 -0.04 1.87 2.00 2jtuA4 LYS 6 HB3 0.02 0.01 0.09 -0.04 1.79 1.86 2jtuA4 LYS 6 HG2 0.02 -0.04 -0.28 -0.04 1.46 1.12 2jtuA4 LYS 6 HG3 0.01 0.04 0.03 -0.04 1.46 1.50 2jtuA4 LYS 6 HD2 0.00 0.15 0.11 -0.04 1.69 1.91 2jtuA4 LYS 6 HD3 0.01 -0.07 0.04 -0.04 1.68 1.62 2jtuA4 LYS 6 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.90 2jtuA4 LYS 6 HE3 0.01 0.01 -0.05 -0.04 2.99 2.91 2jtuA4 ALA 7 H 0.04 0.08 0.20 -0.55 8.40 8.18 2jtuA4 ALA 7 HA 0.10 0.18 0.51 -0.75 4.34 4.37 2jtuA4 ALA 7 HB3 0.03 0.04 -0.10 -0.04 1.41 1.35 2jtuA4 ASP 8 H 0.09 0.32 0.20 -0.55 8.40 8.46 2jtuA4 ASP 8 HA 0.01 0.32 0.80 -0.75 4.63 5.01 2jtuA4 ASP 8 HB2 0.45 0.01 -0.03 -0.04 2.71 3.10 2jtuA4 ASP 8 HB3 0.27 -0.01 -0.04 -0.04 2.70 2.88 2jtuA4 GLU 9 H 0.03 0.50 0.24 -0.55 8.60 8.82 2jtuA4 GLU 9 HA 0.02 -0.02 0.26 -0.75 4.29 3.80 2jtuA4 GLU 9 HB2 0.06 -0.07 -0.54 -0.04 2.09 1.50 2jtuA4 GLU 9 HB3 0.03 0.07 0.15 -0.04 1.99 2.20 2jtuA4 GLU 9 HG2 0.03 -0.02 0.09 -0.04 2.34 2.40 2jtuA4 GLU 9 HG3 0.04 -0.02 0.01 -0.04 2.34 2.33 2jtuA4 LYS 10 H 0.01 0.02 -0.75 -0.55 8.42 7.15 2jtuA4 LYS 10 HA 0.01 0.29 0.66 -0.75 4.32 4.51 2jtuA4 LYS 10 HB2 0.01 -0.08 -0.11 -0.04 1.87 1.64 2jtuA4 LYS 10 HB3 0.00 0.02 -0.04 -0.04 1.79 1.73 2jtuA4 LYS 10 HG2 0.02 0.10 -0.14 -0.04 1.46 1.40 2jtuA4 LYS 10 HG3 0.02 -0.03 -0.04 -0.04 1.46 1.37 2jtuA4 LYS 10 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 2jtuA4 LYS 10 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 2jtuA4 LYS 10 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 2jtuA4 LYS 10 HE3 0.01 0.06 0.03 -0.04 2.99 3.05 2jtuA4 CYS 12 H -0.05 0.03 -0.32 -0.55 8.50 7.61 2jtuA4 CYS 12 HA -0.01 -0.06 0.11 -0.75 4.58 3.86 2jtuA4 CYS 12 HB2 0.00 -0.05 -0.09 -0.04 2.97 2.79 2jtuA4 CYS 12 HB3 -0.02 0.05 -0.67 -0.04 2.97 2.29 2jtuA4 GLU 13 H 0.01 -0.01 0.07 -0.55 8.60 8.11 2jtuA4 GLU 13 HA -0.17 0.36 0.91 -0.75 4.29 4.63 2jtuA4 GLU 13 HB2 -0.10 0.06 -0.04 -0.04 2.09 1.97 2jtuA4 GLU 13 HB3 -0.08 -0.11 0.15 -0.04 1.99 1.91 2jtuA4 GLU 13 HG2 -0.66 -0.03 -0.25 -0.04 2.34 1.36 2jtuA4 GLU 13 HG3 -0.25 0.08 0.02 -0.04 2.34 2.15 2jtuA4 TYR 14 H 0.14 0.01 0.14 -0.55 8.29 8.03 2jtuA4 TYR 14 HA -0.01 0.12 0.54 -0.75 4.56 4.45 2jtuA4 TYR 14 HB2 -0.02 -0.02 0.17 -0.04 3.06 3.15 2jtuA4 TYR 14 HB3 0.00 -0.02 0.06 -0.04 2.98 2.97 2jtuA4 TYR 14 HD2 -0.00 -0.04 0.07 -0.04 7.15 7.14 2jtuA4 TYR 14 HE2 -0.00 0.03 0.01 -0.04 6.85 6.84 2jtuA4 HIS 15 H 0.17 0.24 0.23 -0.55 8.41 8.51 2jtuA4 HIS 15 HA -0.01 -0.06 0.42 -0.75 4.63 4.23 2jtuA4 HIS 15 HB2 0.00 0.02 0.11 -0.04 3.26 3.36 2jtuA4 HIS 15 HB3 -0.03 0.01 0.09 -0.04 3.20 3.23 2jtuA4 HIS 15 HD2 -0.03 -0.07 0.14 -0.04 6.97 6.96 2jtuA4 HIS 15 HE1 -0.03 -0.18 -0.12 -0.04 7.75 7.38 2jtuA4 ALA 16 H 0.15 0.00 -0.54 -0.55 8.40 7.46 2jtuA4 ALA 16 HA 0.03 0.22 0.50 -0.75 4.34 4.33 2jtuA4 ALA 16 HB3 0.04 0.00 0.02 -0.04 1.41 1.43 2jtuA4 ASP 17 H 0.04 0.42 -0.38 -0.55 8.40 7.93 2jtuA4 ASP 17 HA 0.01 0.05 0.39 -0.75 4.63 4.32 2jtuA4 ASP 17 HB2 0.04 -0.07 0.09 -0.04 2.71 2.73 2jtuA4 ASP 17 HB3 -0.00 0.02 0.03 -0.04 2.70 2.70 2jtuA4 CYS 18 H -0.03 0.12 -0.28 -0.55 8.50 7.77 2jtuA4 CYS 18 HA -0.03 0.10 0.88 -0.75 4.58 4.77 2jtuA4 CYS 18 HB2 -0.20 -0.01 0.16 -0.04 2.97 2.88 2jtuA4 CYS 18 HB3 -0.07 0.06 -0.03 -0.04 2.97 2.89 2jtuA4 CYS 19 H -0.14 0.06 0.13 -0.55 8.50 8.01 2jtuA4 CYS 19 HA -0.04 0.27 0.66 -0.75 4.58 4.72 2jtuA4 CYS 19 HB2 0.06 -0.22 0.22 -0.04 2.97 2.99 2jtuA4 CYS 19 HB3 0.05 0.10 0.25 -0.04 2.97 3.32 2jtuA4 ASN 20 H -0.17 0.07 -0.72 -0.55 8.53 7.16 2jtuA4 ASN 20 HA -0.13 0.22 0.72 -0.75 4.76 4.82 2jtuA4 ASN 20 HB2 -0.21 0.14 -0.07 -0.04 2.88 2.70 2jtuA4 ASN 20 HB3 -0.44 0.07 -0.16 -0.04 2.79 2.22 2jtuA4 ASN 20 HD21 -1.80 0.06 -0.23 -0.04 7.03 5.02 2jtuA4 ASN 20 HD22 -0.80 0.15 -0.03 -0.04 7.74 7.02 2jtuA4 CYS 21 H -0.12 0.13 0.04 -0.55 8.50 8.00 2jtuA4 CYS 21 HA 0.07 0.13 0.62 -0.75 4.58 4.64 2jtuA4 CYS 21 HB2 -0.05 0.16 -0.33 -0.04 2.97 2.71 2jtuA4 CYS 21 HB3 -0.01 -0.00 0.19 -0.04 2.97 3.10 2jtuA4 CYS 22 H 0.05 0.17 0.14 -0.55 8.50 8.32 2jtuA4 CYS 22 HA -0.09 0.25 0.60 -0.75 4.58 4.59 2jtuA4 CYS 22 HB2 -0.11 -0.08 0.01 -0.04 2.97 2.74 2jtuA4 CYS 22 HB3 -0.42 0.07 -0.28 -0.04 2.97 2.31 2jtuA4 LEU 23 H -0.01 0.35 0.24 -0.55 8.37 8.41 2jtuA4 LEU 23 HA 0.23 0.06 0.35 -0.75 4.35 4.23 2jtuA4 LEU 23 HB2 0.04 0.09 0.17 -0.04 1.64 1.90 2jtuA4 LEU 23 HB3 0.05 -0.08 0.12 -0.04 1.64 1.69 2jtuA4 LEU 23 HG 0.11 -0.04 0.10 -0.04 1.64 1.76 2jtuA4 LEU 23 HD13 0.14 0.04 -0.08 -0.04 0.93 1.00 2jtuA4 LEU 23 HD23 0.08 0.01 0.04 -0.04 0.89 0.97 2jtuA4 SER 24 H 0.04 0.07 0.11 -0.55 8.46 8.14 2jtuA4 SER 24 HA -0.01 0.02 0.38 -0.75 4.49 4.13 2jtuA4 SER 24 HB2 -0.00 0.07 0.02 -0.04 3.95 4.00 2jtuA4 SER 24 HB3 0.01 0.01 0.12 -0.04 3.93 4.03 2jtuA4 GLY 25 H -0.03 -0.07 -0.18 -0.55 8.43 7.61 2jtuA4 GLY 25 HA2 -0.07 0.42 0.64 -0.51 4.01 4.49 2jtuA4 GLY 25 HA3 -0.04 -0.09 0.35 -0.51 4.01 3.73 2jtuA4 ILE 26 H -0.06 0.53 -0.12 -0.55 8.25 8.05 2jtuA4 ILE 26 HA -0.03 0.15 0.19 -0.75 4.18 3.75 2jtuA4 ILE 26 HB -0.01 -0.07 -0.23 -0.04 1.89 1.55 2jtuA4 ILE 26 HG12 -0.02 -0.31 -0.55 -0.04 1.49 0.57 2jtuA4 ILE 26 HG13 0.00 -0.00 -0.20 -0.04 1.21 0.97 2jtuA4 ILE 26 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 2jtuA4 ILE 26 HD13 -0.00 0.06 -0.21 -0.04 0.88 0.69 2jtuA4 CYS 27 H -0.03 0.39 0.01 -0.55 8.50 8.32 2jtuA4 CYS 27 HA -0.07 0.18 0.70 -0.75 4.58 4.63 2jtuA4 CYS 27 HB2 -0.04 0.21 0.10 -0.04 2.97 3.20 2jtuA4 CYS 27 HB3 -0.08 -0.00 0.08 -0.04 2.97 2.93 2jtuA4 ALA 28 H -0.05 0.48 0.08 -0.55 8.40 8.37 2jtuA4 ALA 28 HA -0.02 0.13 0.81 -0.75 4.34 4.51 2jtuA4 ALA 28 HB3 0.02 0.04 -0.02 -0.04 1.41 1.41 2jtuA4 SER 30 H -0.04 0.15 0.08 -0.55 8.46 8.11 2jtuA4 SER 30 HA 0.07 -0.15 0.29 -0.75 4.49 3.95 2jtuA4 SER 30 HB2 -0.02 0.02 0.12 -0.04 3.95 4.03 2jtuA4 SER 30 HB3 0.08 -0.00 -0.02 -0.04 3.93 3.95 2jtuA4 THR 31 H 0.02 0.03 0.12 -0.55 8.28 7.91 2jtuA4 THR 31 HA -0.23 0.11 0.52 -0.75 4.39 4.03 2jtuA4 THR 31 HB -0.26 0.11 0.04 -0.04 4.32 4.17 2jtuA4 THR 31 HG23 -0.04 -0.00 0.08 -0.04 1.22 1.22 2jtuA4 ASN 32 H -0.50 0.13 0.19 -0.55 8.53 7.80 2jtuA4 ASN 32 HA -1.50 0.15 0.89 -0.75 4.76 3.55 2jtuA4 ASN 32 HB2 -0.32 -0.03 0.00 -0.04 2.88 2.49 2jtuA4 ASN 32 HB3 -0.39 0.17 0.13 -0.04 2.79 2.66 2jtuA4 ASN 32 HD21 -0.28 0.04 0.18 -0.04 7.03 6.93 2jtuA4 ASN 32 HD22 -0.21 0.05 0.03 -0.04 7.74 7.57 2jtuA4 TRP 33 H -0.74 -0.04 0.14 -0.55 7.97 6.79 2jtuA4 TRP 33 HA -0.00 0.22 0.80 -0.75 4.62 4.88 2jtuA4 TRP 33 HB2 -0.00 0.01 -0.00 -0.04 3.23 3.19 2jtuA4 TRP 33 HB3 0.00 0.06 0.02 -0.04 3.23 3.27 2jtuA4 TRP 33 HD1 -0.00 -0.07 0.10 -0.04 7.22 7.20 2jtuA4 TRP 33 HE1 -0.00 0.02 0.03 -0.04 10.20 10.20 2jtuA4 TRP 33 HE3 0.00 0.08 -0.22 -0.04 7.59 7.42 2jtuA4 TRP 33 HZ2 0.01 -0.03 -0.03 -0.04 7.44 7.35 2jtuA4 TRP 33 HZ3 0.01 -0.02 -0.10 -0.04 7.13 6.98 2jtuA4 TRP 33 HH2 0.01 -0.09 -0.04 -0.04 7.19 7.03 2jtuA4 ILE 34 H 0.21 -0.06 0.21 -0.55 8.25 8.06 2jtuA4 ILE 34 HA 0.08 0.25 0.86 -0.75 4.18 4.61 2jtuA4 ILE 34 HB 0.13 -0.03 0.09 -0.04 1.89 2.04 2jtuA4 ILE 34 HG12 0.14 0.10 -0.19 -0.04 1.49 1.51 2jtuA4 ILE 34 HG13 0.32 -0.11 -0.03 -0.04 1.21 1.36 2jtuA4 ILE 34 HG23 0.06 0.02 0.01 -0.04 0.93 0.97 2jtuA4 ILE 34 HD13 0.09 0.01 -0.01 -0.04 0.88 0.93 2jtuA4 LEU 35 H -0.01 -0.11 0.16 -0.55 8.37 7.87 2jtuA4 LEU 35 HA -0.03 0.21 0.62 -0.75 4.35 4.40 2jtuA4 LEU 35 HB2 -0.03 -0.09 0.20 -0.04 1.64 1.67 2jtuA4 LEU 35 HB3 -0.08 0.04 -0.04 -0.04 1.64 1.52 2jtuA4 LEU 35 HG -0.03 0.09 -0.03 -0.04 1.64 1.63 2jtuA4 LEU 35 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 2jtuA4 LEU 35 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 2jtuA4 PRO 36 HA -0.09 0.09 0.37 -0.51 4.44 4.30 2jtuA4 PRO 36 HB2 -0.05 0.02 0.21 -0.04 2.28 2.42 2jtuA4 PRO 36 HB3 -0.04 0.04 0.05 -0.04 2.02 2.03 2jtuA4 PRO 36 HG2 -0.04 -0.00 0.07 -0.04 2.03 2.02 2jtuA4 PRO 36 HG3 -0.03 0.06 0.08 -0.04 2.03 2.10 2jtuA4 PRO 36 HD2 -0.04 0.03 0.13 -0.04 3.68 3.75 2jtuA4 PRO 36 HD3 -0.03 0.46 0.31 -0.04 3.65 4.35 2jtuA4 GLY 37 H -0.13 0.60 -0.18 -0.55 8.43 8.17 2jtuA4 GLY 37 HA2 -0.10 0.06 0.23 -0.51 4.01 3.70 2jtuA4 GLY 37 HA3 -0.09 0.07 0.53 -0.51 4.01 4.01 2jtuA4 CYS 38 H -0.16 0.20 0.00 -0.55 8.50 8.00 2jtuA4 CYS 38 HA -0.21 0.25 0.69 -0.75 4.58 4.55 2jtuA4 CYS 38 HB2 -0.39 -0.02 0.05 -0.04 2.97 2.57 2jtuA4 CYS 38 HB3 -1.10 0.01 0.02 -0.04 2.97 1.86