============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 5 0.900 2.243 5.987 0.910 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aooA1 GLN 1 HA -0.03 -0.05 0.12 -0.75 4.36 3.65 1aooA1 GLN 1 HB2 -0.03 -0.02 0.07 -0.04 2.15 2.13 1aooA1 GLN 1 HB3 -0.02 0.01 0.05 -0.04 2.02 2.02 1aooA1 GLN 1 HG2 -0.02 0.01 -0.01 -0.04 2.40 2.33 1aooA1 GLN 1 HG3 -0.03 -0.01 0.08 -0.04 2.39 2.39 1aooA1 GLN 1 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.90 1aooA1 GLN 1 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.64 1aooA1 ASN 2 H -0.04 0.19 0.03 -0.55 8.53 8.15 1aooA1 ASN 2 HA -0.07 0.10 0.61 -0.75 4.76 4.64 1aooA1 ASN 2 HB2 -0.04 0.07 0.21 -0.04 2.88 3.07 1aooA1 ASN 2 HB3 -0.04 -0.02 0.07 -0.04 2.79 2.76 1aooA1 ASN 2 HD21 -0.03 -0.00 -0.04 -0.04 7.03 6.92 1aooA1 ASN 2 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.63 1aooA1 GLU 3 H -0.14 0.41 -0.11 -0.55 8.60 8.22 1aooA1 GLU 3 HA -0.87 0.36 0.62 -0.75 4.29 3.64 1aooA1 GLU 3 HB2 -0.17 -0.14 -0.89 -0.04 2.09 0.85 1aooA1 GLU 3 HB3 -0.15 -0.12 -0.81 -0.04 1.99 0.87 1aooA1 GLU 3 HG2 -0.09 0.11 -0.20 -0.04 2.34 2.12 1aooA1 GLU 3 HG3 -0.09 0.02 -0.24 -0.04 2.34 1.98 1aooA1 GLY 4 H -0.19 0.12 -0.32 -0.55 8.43 7.49 1aooA1 GLY 4 HA2 -0.03 0.22 0.71 -0.51 4.01 4.40 1aooA1 GLY 4 HA3 -0.04 -0.01 0.34 -0.51 4.01 3.80 1aooA1 HIS 5 H 0.07 0.36 -0.69 -0.55 8.41 7.61 1aooA1 HIS 5 HA 0.00 0.17 0.71 -0.75 4.63 4.75 1aooA1 HIS 5 HB2 0.00 -0.05 0.05 -0.04 3.26 3.22 1aooA1 HIS 5 HB3 0.00 -0.00 -0.37 -0.04 3.20 2.79 1aooA1 HIS 5 HD2 0.00 -0.01 0.01 -0.04 6.97 6.93 1aooA1 HIS 5 HE1 0.00 -0.37 -0.02 -0.04 7.75 7.32 1aooA1 GLU 6 H -0.02 0.13 0.08 -0.55 8.60 8.24 1aooA1 GLU 6 HA -0.02 0.18 0.72 -0.75 4.29 4.41 1aooA1 GLU 6 HB2 -0.07 -0.04 0.10 -0.04 2.09 2.05 1aooA1 GLU 6 HB3 -0.06 0.09 -0.01 -0.04 1.99 1.97 1aooA1 GLU 6 HG2 -0.01 0.02 0.00 -0.04 2.34 2.31 1aooA1 GLU 6 HG3 0.00 0.06 -0.08 -0.04 2.34 2.28 1aooA1 CYS 7 H -0.07 0.34 0.08 -0.55 8.50 8.30 1aooA1 CYS 7 HA -0.27 -0.05 0.29 -0.75 4.58 3.80 1aooA1 CYS 7 HB2 -0.02 -0.06 0.13 -0.04 2.97 2.98 1aooA1 CYS 7 HB3 -0.05 0.10 0.15 -0.04 2.97 3.13 1aooA1 GLN 8 H -0.29 0.10 0.16 -0.55 8.47 7.89 1aooA1 GLN 8 HA -0.09 0.24 0.68 -0.75 4.36 4.44 1aooA1 GLN 8 HB2 -0.15 -0.03 0.13 -0.04 2.15 2.05 1aooA1 GLN 8 HB3 -0.06 -0.05 0.12 -0.04 2.02 1.99 1aooA1 GLN 8 HG2 -0.17 0.27 -0.07 -0.04 2.40 2.40 1aooA1 GLN 8 HG3 -0.07 -0.06 0.05 -0.04 2.39 2.27 1aooA1 GLN 8 HE21 -0.07 -0.02 -0.10 -0.04 6.97 6.75 1aooA1 GLN 8 HE22 -0.04 -0.02 -0.05 -0.04 7.69 7.54 1aooA1 CYS 9 H -0.06 0.07 -0.43 -0.55 8.50 7.54 1aooA1 CYS 9 HA -0.01 0.14 0.52 -0.75 4.58 4.48 1aooA1 CYS 9 HB2 -0.02 0.03 0.06 -0.04 2.97 2.99 1aooA1 CYS 9 HB3 -0.01 -0.18 0.01 -0.04 2.97 2.75 1aooA1 GLN 10 H -0.01 0.34 0.16 -0.55 8.47 8.41 1aooA1 GLN 10 HA -0.01 0.17 0.56 -0.75 4.36 4.32 1aooA1 GLN 10 HB2 -0.01 0.07 0.19 -0.04 2.15 2.37 1aooA1 GLN 10 HB3 -0.01 -0.03 0.17 -0.04 2.02 2.11 1aooA1 GLN 10 HG2 -0.01 0.01 0.01 -0.04 2.40 2.36 1aooA1 GLN 10 HG3 -0.01 0.11 -0.03 -0.04 2.39 2.42 1aooA1 GLN 10 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1aooA1 GLN 10 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 1aooA1 CYS 11 H -0.01 -0.10 -0.73 -0.55 8.50 7.11 1aooA1 CYS 11 HA -0.00 0.19 0.42 -0.75 4.58 4.44 1aooA1 CYS 11 HB2 -0.00 -0.23 0.02 -0.04 2.97 2.72 1aooA1 CYS 11 HB3 -0.00 -0.02 0.18 -0.04 2.97 3.09 1aooA1 GLY 12 H -0.00 0.08 0.17 -0.55 8.43 8.12 1aooA1 GLY 12 HA2 -0.00 0.30 0.77 -0.51 4.01 4.57 1aooA1 GLY 12 HA3 -0.00 0.09 0.27 -0.51 4.01 3.85 1aooA1 SER 13 H -0.00 -0.07 0.09 -0.55 8.46 7.93 1aooA1 SER 13 HA 0.00 0.15 0.55 -0.75 4.49 4.43 1aooA1 SER 13 HB2 0.00 0.06 0.10 -0.04 3.95 4.07 1aooA1 SER 13 HB3 0.00 -0.09 0.16 -0.04 3.93 3.95 1aooA1 CYS 14 H -0.00 -0.07 -0.19 -0.55 8.50 7.68 1aooA1 CYS 14 HA -0.00 0.26 0.49 -0.75 4.58 4.57 1aooA1 CYS 14 HB2 -0.01 -0.06 0.03 -0.04 2.97 2.89 1aooA1 CYS 14 HB3 -0.01 0.05 -0.07 -0.04 2.97 2.90 1aooA1 LYS 15 H -0.01 -0.01 -0.26 -0.55 8.42 7.59 1aooA1 LYS 15 HA -0.01 0.07 0.22 -0.75 4.32 3.84 1aooA1 LYS 15 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.85 1aooA1 LYS 15 HB3 -0.01 0.14 -0.02 -0.04 1.79 1.86 1aooA1 LYS 15 HG2 -0.00 -0.26 -0.15 -0.04 1.46 1.01 1aooA1 LYS 15 HG3 -0.01 0.00 -0.50 -0.04 1.46 0.91 1aooA1 LYS 15 HD2 -0.01 0.11 -0.02 -0.04 1.69 1.73 1aooA1 LYS 15 HD3 -0.00 -0.17 0.02 -0.04 1.68 1.49 1aooA1 LYS 15 HE2 -0.00 -0.06 -0.06 -0.04 2.99 2.82 1aooA1 LYS 15 HE3 -0.01 -0.00 -0.08 -0.04 2.99 2.87 1aooA1 ASN 16 H -0.00 -0.16 -1.40 -0.55 8.53 6.42 1aooA1 ASN 16 HA -0.00 0.15 0.77 -0.75 4.76 4.92 1aooA1 ASN 16 HB2 -0.00 0.10 -0.02 -0.04 2.88 2.92 1aooA1 ASN 16 HB3 -0.00 -0.11 0.11 -0.04 2.79 2.75 1aooA1 ASN 16 HD21 -0.00 -0.00 -0.08 -0.04 7.03 6.90 1aooA1 ASN 16 HD22 -0.00 -0.03 -0.03 -0.04 7.74 7.63 1aooA1 ASN 17 H -0.00 0.15 0.01 -0.55 8.53 8.15 1aooA1 ASN 17 HA 0.00 -0.06 0.43 -0.75 4.76 4.37 1aooA1 ASN 17 HB2 0.00 -0.00 0.33 -0.04 2.88 3.17 1aooA1 ASN 17 HB3 0.00 0.00 0.31 -0.04 2.79 3.06 1aooA1 ASN 17 HD21 0.00 0.01 0.04 -0.04 7.03 7.05 1aooA1 ASN 17 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 1aooA1 GLU 18 H 0.00 0.17 0.32 -0.55 8.60 8.55 1aooA1 GLU 18 HA 0.00 0.13 0.56 -0.75 4.29 4.23 1aooA1 GLU 18 HB2 0.00 -0.01 0.17 -0.04 2.09 2.21 1aooA1 GLU 18 HB3 -0.00 0.19 0.17 -0.04 1.99 2.30 1aooA1 GLU 18 HG2 0.00 -0.11 0.05 -0.04 2.34 2.25 1aooA1 GLU 18 HG3 0.00 -0.02 -0.13 -0.04 2.34 2.15 1aooA1 GLN 19 H 0.00 0.09 -0.58 -0.55 8.47 7.43 1aooA1 GLN 19 HA 0.01 0.14 0.46 -0.75 4.36 4.21 1aooA1 GLN 19 HB2 0.00 -0.06 0.06 -0.04 2.15 2.12 1aooA1 GLN 19 HB3 0.01 0.06 -0.07 -0.04 2.02 1.97 1aooA1 GLN 19 HG2 0.00 0.03 0.10 -0.04 2.40 2.50 1aooA1 GLN 19 HG3 0.00 -0.01 0.02 -0.04 2.39 2.36 1aooA1 GLN 19 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 1aooA1 GLN 19 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1aooA1 CYS 20 H 0.01 0.23 -0.43 -0.55 8.50 7.76 1aooA1 CYS 20 HA 0.02 0.14 0.74 -0.75 4.58 4.72 1aooA1 CYS 20 HB2 0.02 -0.14 -0.24 -0.04 2.97 2.56 1aooA1 CYS 20 HB3 0.01 0.10 -0.38 -0.04 2.97 2.66 1aooA1 GLN 21 H 0.01 0.17 -0.29 -0.55 8.47 7.81 1aooA1 GLN 21 HA 0.01 0.02 0.52 -0.75 4.36 4.16 1aooA1 GLN 21 HB2 0.00 0.01 0.19 -0.04 2.15 2.32 1aooA1 GLN 21 HB3 -0.01 0.01 0.24 -0.04 2.02 2.21 1aooA1 GLN 21 HG2 -0.01 -0.21 -0.09 -0.04 2.40 2.05 1aooA1 GLN 21 HG3 -0.00 0.33 0.02 -0.04 2.39 2.70 1aooA1 GLN 21 HE21 -0.01 0.05 -0.16 -0.04 6.97 6.81 1aooA1 GLN 21 HE22 -0.02 -0.29 -0.63 -0.04 7.69 6.72 1aooA1 LYS 22 H 0.04 0.02 -0.81 -0.55 8.42 7.12 1aooA1 LYS 22 HA 0.06 0.21 0.76 -0.75 4.32 4.60 1aooA1 LYS 22 HB2 0.03 0.02 0.13 -0.04 1.87 2.01 1aooA1 LYS 22 HB3 0.02 0.06 -0.36 -0.04 1.79 1.47 1aooA1 LYS 22 HG2 0.02 -0.13 -0.24 -0.04 1.46 1.08 1aooA1 LYS 22 HG3 0.02 0.02 -0.21 -0.04 1.46 1.25 1aooA1 LYS 22 HD2 0.01 0.02 -0.09 -0.04 1.69 1.59 1aooA1 LYS 22 HD3 0.01 0.06 -0.14 -0.04 1.68 1.57 1aooA1 LYS 22 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.91 1aooA1 LYS 22 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1aooA1 SER 23 H 0.07 0.02 0.04 -0.55 8.46 8.05 1aooA1 SER 23 HA 0.02 0.36 0.60 -0.75 4.49 4.71 1aooA1 SER 23 HB2 0.02 -0.13 -0.12 -0.04 3.95 3.68 1aooA1 SER 23 HB3 0.01 -0.03 0.22 -0.04 3.93 4.08 1aooA1 CYS 24 H 0.19 0.14 0.11 -0.55 8.50 8.39 1aooA1 CYS 24 HA 0.02 0.18 0.91 -0.75 4.58 4.94 1aooA1 CYS 24 HB2 0.07 -0.08 0.11 -0.04 2.97 3.03 1aooA1 CYS 24 HB3 0.08 0.10 0.10 -0.04 2.97 3.21 1aooA1 SER 25 H -0.02 0.18 0.03 -0.55 8.46 8.11 1aooA1 SER 25 HA -0.21 0.23 -0.32 -0.75 4.49 3.44 1aooA1 SER 25 HB2 -0.04 -0.07 -0.03 -0.04 3.95 3.76 1aooA1 SER 25 HB3 -0.05 0.01 -0.18 -0.04 3.93 3.66 1aooA1 CYS 26 H 0.15 -0.06 -1.00 -0.55 8.50 7.04 1aooA1 CYS 26 HA 0.07 0.06 0.30 -0.75 4.58 4.26 1aooA1 CYS 26 HB2 0.26 0.01 0.03 -0.04 2.97 3.23 1aooA1 CYS 26 HB3 0.08 -0.07 -0.11 -0.04 2.97 2.83 1aooA1 PRO 27 HA 0.09 0.13 0.45 -0.51 4.44 4.59 1aooA1 PRO 27 HB2 0.03 0.02 0.07 -0.04 2.28 2.36 1aooA1 PRO 27 HB3 0.03 0.07 0.14 -0.04 2.02 2.21 1aooA1 PRO 27 HG2 0.03 -0.07 0.13 -0.04 2.03 2.08 1aooA1 PRO 27 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 1aooA1 PRO 27 HD2 0.04 -0.03 0.19 -0.04 3.68 3.84 1aooA1 PRO 27 HD3 0.03 0.31 0.26 -0.04 3.65 4.21 1aooA1 THR 28 H 0.16 0.32 0.26 -0.55 8.28 8.47 1aooA1 THR 28 HA -0.02 -0.04 0.28 -0.75 4.39 3.87 1aooA1 THR 28 HB -0.01 0.03 0.17 -0.04 4.32 4.47 1aooA1 THR 28 HG23 -0.03 -0.00 0.11 -0.04 1.22 1.25 1aooA1 GLY 29 H 0.01 -0.31 0.19 -0.55 8.43 7.77 1aooA1 GLY 29 HA2 0.00 0.06 0.49 -0.51 4.01 4.05 1aooA1 GLY 29 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 1aooA1 CYS 30 H 0.01 -0.13 0.00 -0.55 8.50 7.84 1aooA1 CYS 30 HA 0.01 -0.03 0.39 -0.75 4.58 4.19 1aooA1 CYS 30 HB2 0.02 -0.01 0.04 -0.04 2.97 2.98 1aooA1 CYS 30 HB3 0.00 0.02 0.04 -0.04 2.97 2.99 1aooA1 ASN 31 H 0.00 0.03 0.28 -0.55 8.53 8.30 1aooA1 ASN 31 HA -0.00 0.11 0.79 -0.75 4.76 4.91 1aooA1 ASN 31 HB2 0.00 0.28 -0.01 -0.04 2.88 3.11 1aooA1 ASN 31 HB3 -0.00 -0.07 0.10 -0.04 2.79 2.78 1aooA1 ASN 31 HD21 -0.01 0.16 -0.23 -0.04 7.03 6.91 1aooA1 ASN 31 HD22 -0.01 -0.05 -0.00 -0.04 7.74 7.65 1aooA1 SER 32 H 0.00 0.01 0.09 -0.55 8.46 8.02 1aooA1 SER 32 HA 0.00 0.28 0.87 -0.75 4.49 4.88 1aooA1 SER 32 HB2 0.00 0.00 0.02 -0.04 3.95 3.94 1aooA1 SER 32 HB3 0.00 -0.17 0.03 -0.04 3.93 3.75 1aooA1 ASP 33 H 0.00 0.12 0.15 -0.55 8.40 8.13 1aooA1 ASP 33 HA 0.00 0.22 0.83 -0.75 4.63 4.93 1aooA1 ASP 33 HB2 0.00 -0.01 0.14 -0.04 2.71 2.80 1aooA1 ASP 33 HB3 0.00 0.06 -0.01 -0.04 2.70 2.71 1aooA1 ASP 34 H 0.00 0.05 0.09 -0.55 8.40 8.00 1aooA1 ASP 34 HA 0.00 0.21 0.65 -0.75 4.63 4.74 1aooA1 ASP 34 HB2 0.00 -0.04 0.15 -0.04 2.71 2.77 1aooA1 ASP 34 HB3 0.00 0.06 0.21 -0.04 2.70 2.94 1aooA1 LYS 35 H 0.00 0.15 -1.12 -0.55 8.42 6.90 1aooA1 LYS 35 HA 0.01 0.24 0.68 -0.75 4.32 4.49 1aooA1 LYS 35 HB2 0.00 -0.10 -0.27 -0.04 1.87 1.46 1aooA1 LYS 35 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.69 1aooA1 LYS 35 HG2 0.01 -0.01 0.04 -0.04 1.46 1.45 1aooA1 LYS 35 HG3 0.01 0.05 0.11 -0.04 1.46 1.59 1aooA1 LYS 35 HD2 0.00 -0.08 -0.12 -0.04 1.69 1.45 1aooA1 LYS 35 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1aooA1 LYS 35 HE2 0.00 0.01 0.08 -0.04 2.99 3.05 1aooA1 LYS 35 HE3 0.00 0.07 0.02 -0.04 2.99 3.05 1aooA1 CYS 36 H 0.01 0.20 -0.26 -0.55 8.50 7.90 1aooA1 CYS 36 HA 0.01 0.17 0.78 -0.75 4.58 4.79 1aooA1 CYS 36 HB2 0.01 0.01 -0.15 -0.04 2.97 2.80 1aooA1 CYS 36 HB3 0.01 0.09 0.29 -0.04 2.97 3.32 1aooA1 PRO 37 HA 0.01 0.19 0.56 -0.51 4.44 4.69 1aooA1 PRO 37 HB2 0.00 0.04 0.15 -0.04 2.28 2.43 1aooA1 PRO 37 HB3 0.00 0.04 0.03 -0.04 2.02 2.05 1aooA1 PRO 37 HG2 0.01 0.05 -0.07 -0.04 2.03 1.97 1aooA1 PRO 37 HG3 0.01 0.06 -0.08 -0.04 2.03 1.98 1aooA1 PRO 37 HD2 0.01 0.14 -0.19 -0.04 3.68 3.60 1aooA1 PRO 37 HD3 0.01 -0.02 -0.59 -0.04 3.65 3.01 1aooA1 CYS 38 H 0.01 0.15 -1.21 -0.55 8.50 6.90 1aooA1 CYS 38 HA 0.01 0.05 0.58 -0.75 4.58 4.47 1aooA1 CYS 38 HB2 0.03 -0.01 -0.01 -0.04 2.97 2.93 1aooA1 CYS 38 HB3 0.02 0.00 0.01 -0.04 2.97 2.96 1aooA1 GLY 39 H 0.01 0.10 0.19 -0.55 8.43 8.18 1aooA1 GLY 39 HA2 0.01 0.16 0.69 -0.51 4.01 4.35 1aooA1 GLY 39 HA3 0.01 0.05 0.26 -0.51 4.01 3.81 1aooA1 ASN 40 H 0.02 0.02 0.05 -0.55 8.53 8.07 1aooA1 ASN 40 HA 0.01 0.22 0.44 -0.75 4.76 4.68 1aooA1 ASN 40 HB2 0.01 0.08 0.06 -0.04 2.88 2.99 1aooA1 ASN 40 HB3 0.01 0.16 -0.16 -0.04 2.79 2.75 1aooA1 ASN 40 HD21 0.00 0.03 -0.01 -0.04 7.03 7.01 1aooA1 ASN 40 HD22 0.00 0.08 -0.21 -0.04 7.74 7.58