============================================================================= 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 2.398 5.969 1.472 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aqqA9 GLN 1 HA -0.03 -0.00 0.15 -0.75 4.36 3.72 1aqqA9 GLN 1 HB2 -0.03 0.06 0.05 -0.04 2.15 2.18 1aqqA9 GLN 1 HB3 -0.06 -0.12 -0.05 -0.04 2.02 1.75 1aqqA9 GLN 1 HG2 -0.04 -0.13 0.09 -0.04 2.40 2.29 1aqqA9 GLN 1 HG3 -0.02 0.06 0.07 -0.04 2.39 2.45 1aqqA9 GLN 1 HE21 -0.02 0.03 0.03 -0.04 6.97 6.97 1aqqA9 GLN 1 HE22 -0.01 0.00 0.03 -0.04 7.69 7.66 1aqqA9 ASN 2 H -0.06 0.12 0.05 -0.55 8.53 8.10 1aqqA9 ASN 2 HA -0.06 0.18 0.55 -0.75 4.76 4.67 1aqqA9 ASN 2 HB2 -0.05 0.01 0.11 -0.04 2.88 2.90 1aqqA9 ASN 2 HB3 -0.05 0.01 0.15 -0.04 2.79 2.86 1aqqA9 ASN 2 HD21 -0.01 0.00 0.02 -0.04 7.03 7.00 1aqqA9 ASN 2 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.68 1aqqA9 GLU 3 H -0.14 0.16 -0.85 -0.55 8.60 7.23 1aqqA9 GLU 3 HA -0.91 0.25 0.39 -0.75 4.29 3.27 1aqqA9 GLU 3 HB2 -0.18 -0.11 -1.25 -0.04 2.09 0.51 1aqqA9 GLU 3 HB3 -0.15 -0.20 -0.57 -0.04 1.99 1.02 1aqqA9 GLU 3 HG2 -0.10 0.09 -0.36 -0.04 2.34 1.92 1aqqA9 GLU 3 HG3 -0.06 -0.04 -0.08 -0.04 2.34 2.11 1aqqA9 GLY 4 H -0.18 0.18 -1.01 -0.55 8.43 6.87 1aqqA9 GLY 4 HA2 -0.03 0.21 0.67 -0.51 4.01 4.35 1aqqA9 GLY 4 HA3 -0.03 -0.01 0.28 -0.51 4.01 3.73 1aqqA9 HIS 5 H -0.01 0.25 -0.90 -0.55 8.41 7.20 1aqqA9 HIS 5 HA 0.00 0.16 0.77 -0.75 4.63 4.81 1aqqA9 HIS 5 HB2 0.00 -0.08 0.08 -0.04 3.26 3.22 1aqqA9 HIS 5 HB3 0.00 0.02 -0.21 -0.04 3.20 2.97 1aqqA9 HIS 5 HD2 0.00 -0.11 0.04 -0.04 6.97 6.85 1aqqA9 HIS 5 HE1 0.00 -0.24 -0.05 -0.04 7.75 7.42 1aqqA9 GLU 6 H -0.02 0.11 0.08 -0.55 8.60 8.23 1aqqA9 GLU 6 HA -0.02 0.19 0.72 -0.75 4.29 4.43 1aqqA9 GLU 6 HB2 -0.07 -0.05 0.10 -0.04 2.09 2.03 1aqqA9 GLU 6 HB3 -0.06 0.08 -0.03 -0.04 1.99 1.95 1aqqA9 GLU 6 HG2 -0.00 0.06 -0.02 -0.04 2.34 2.33 1aqqA9 GLU 6 HG3 0.01 -0.05 -0.10 -0.04 2.34 2.15 1aqqA9 CYS 7 H -0.07 0.23 0.09 -0.55 8.50 8.20 1aqqA9 CYS 7 HA -0.30 -0.04 0.29 -0.75 4.58 3.78 1aqqA9 CYS 7 HB2 -0.01 0.03 0.11 -0.04 2.97 3.07 1aqqA9 CYS 7 HB3 -0.04 0.08 0.13 -0.04 2.97 3.10 1aqqA9 GLN 8 H -0.30 0.08 0.14 -0.55 8.47 7.85 1aqqA9 GLN 8 HA -0.09 0.25 0.70 -0.75 4.36 4.46 1aqqA9 GLN 8 HB2 -0.14 0.15 0.03 -0.04 2.15 2.14 1aqqA9 GLN 8 HB3 -0.13 -0.14 0.08 -0.04 2.02 1.79 1aqqA9 GLN 8 HG2 -0.04 -0.14 -0.08 -0.04 2.40 2.09 1aqqA9 GLN 8 HG3 -0.05 0.07 0.05 -0.04 2.39 2.42 1aqqA9 GLN 8 HE21 -0.06 0.06 -0.03 -0.04 6.97 6.90 1aqqA9 GLN 8 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.61 1aqqA9 CYS 9 H -0.06 0.08 -0.40 -0.55 8.50 7.58 1aqqA9 CYS 9 HA -0.01 0.15 0.52 -0.75 4.58 4.48 1aqqA9 CYS 9 HB2 -0.02 0.01 0.03 -0.04 2.97 2.96 1aqqA9 CYS 9 HB3 -0.01 -0.13 0.04 -0.04 2.97 2.83 1aqqA9 GLN 10 H -0.01 0.35 0.21 -0.55 8.47 8.47 1aqqA9 GLN 10 HA -0.01 0.18 0.60 -0.75 4.36 4.37 1aqqA9 GLN 10 HB2 -0.01 0.04 0.22 -0.04 2.15 2.36 1aqqA9 GLN 10 HB3 -0.01 -0.03 0.22 -0.04 2.02 2.16 1aqqA9 GLN 10 HG2 -0.01 0.13 -0.05 -0.04 2.40 2.43 1aqqA9 GLN 10 HG3 -0.01 -0.05 0.09 -0.04 2.39 2.38 1aqqA9 GLN 10 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.88 1aqqA9 GLN 10 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 1aqqA9 CYS 11 H -0.01 -0.10 -0.66 -0.55 8.50 7.18 1aqqA9 CYS 11 HA -0.00 0.16 0.42 -0.75 4.58 4.41 1aqqA9 CYS 11 HB2 -0.00 -0.23 0.05 -0.04 2.97 2.75 1aqqA9 CYS 11 HB3 -0.00 -0.04 0.22 -0.04 2.97 3.11 1aqqA9 GLY 12 H -0.00 0.08 0.19 -0.55 8.43 8.15 1aqqA9 GLY 12 HA2 -0.00 0.30 0.79 -0.51 4.01 4.59 1aqqA9 GLY 12 HA3 -0.00 0.07 0.29 -0.51 4.01 3.86 1aqqA9 SER 13 H -0.00 -0.07 0.11 -0.55 8.46 7.96 1aqqA9 SER 13 HA -0.00 0.16 0.66 -0.75 4.49 4.56 1aqqA9 SER 13 HB2 0.00 -0.06 0.14 -0.04 3.95 3.99 1aqqA9 SER 13 HB3 0.00 0.09 0.02 -0.04 3.93 4.01 1aqqA9 CYS 14 H -0.00 -0.11 -0.13 -0.55 8.50 7.70 1aqqA9 CYS 14 HA -0.00 0.26 0.49 -0.75 4.58 4.57 1aqqA9 CYS 14 HB2 -0.01 -0.12 0.04 -0.04 2.97 2.84 1aqqA9 CYS 14 HB3 -0.01 0.04 -0.07 -0.04 2.97 2.90 1aqqA9 LYS 15 H -0.01 -0.08 -0.25 -0.55 8.42 7.53 1aqqA9 LYS 15 HA -0.02 0.10 0.22 -0.75 4.32 3.87 1aqqA9 LYS 15 HB2 -0.01 -0.02 0.04 -0.04 1.87 1.84 1aqqA9 LYS 15 HB3 -0.01 -0.01 -0.07 -0.04 1.79 1.66 1aqqA9 LYS 15 HG2 -0.01 -0.23 -0.11 -0.04 1.46 1.07 1aqqA9 LYS 15 HG3 -0.01 0.00 -0.59 -0.04 1.46 0.82 1aqqA9 LYS 15 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 1aqqA9 LYS 15 HD3 -0.01 -0.10 -0.00 -0.04 1.68 1.53 1aqqA9 LYS 15 HE2 -0.01 -0.06 -0.08 -0.04 2.99 2.80 1aqqA9 LYS 15 HE3 -0.01 0.01 -0.11 -0.04 2.99 2.83 1aqqA9 ASN 16 H -0.01 -0.18 -1.35 -0.55 8.53 6.45 1aqqA9 ASN 16 HA -0.01 0.18 0.83 -0.75 4.76 5.01 1aqqA9 ASN 16 HB2 -0.00 -0.00 -0.13 -0.04 2.88 2.70 1aqqA9 ASN 16 HB3 -0.00 -0.07 0.06 -0.04 2.79 2.73 1aqqA9 ASN 16 HD21 -0.00 -0.01 -0.05 -0.04 7.03 6.93 1aqqA9 ASN 16 HD22 -0.00 -0.03 -0.03 -0.04 7.74 7.64 1aqqA9 ASN 17 H -0.00 0.11 -0.03 -0.55 8.53 8.06 1aqqA9 ASN 17 HA -0.00 -0.07 0.44 -0.75 4.76 4.38 1aqqA9 ASN 17 HB2 -0.00 -0.00 0.38 -0.04 2.88 3.22 1aqqA9 ASN 17 HB3 0.00 -0.06 0.29 -0.04 2.79 2.99 1aqqA9 ASN 17 HD21 0.00 0.03 0.11 -0.04 7.03 7.13 1aqqA9 ASN 17 HD22 0.00 -0.00 0.06 -0.04 7.74 7.75 1aqqA9 GLU 18 H 0.00 0.14 0.30 -0.55 8.60 8.50 1aqqA9 GLU 18 HA 0.00 0.15 0.50 -0.75 4.29 4.19 1aqqA9 GLU 18 HB2 0.00 -0.05 0.16 -0.04 2.09 2.16 1aqqA9 GLU 18 HB3 0.00 -0.01 0.14 -0.04 1.99 2.08 1aqqA9 GLU 18 HG2 -0.00 0.05 0.05 -0.04 2.34 2.39 1aqqA9 GLU 18 HG3 -0.00 0.13 0.11 -0.04 2.34 2.54 1aqqA9 GLN 19 H 0.00 0.05 -0.61 -0.55 8.47 7.36 1aqqA9 GLN 19 HA 0.01 0.10 0.43 -0.75 4.36 4.14 1aqqA9 GLN 19 HB2 0.00 -0.06 0.08 -0.04 2.15 2.13 1aqqA9 GLN 19 HB3 0.00 0.07 -0.04 -0.04 2.02 2.02 1aqqA9 GLN 19 HG2 0.00 0.04 0.08 -0.04 2.40 2.48 1aqqA9 GLN 19 HG3 0.00 -0.03 0.03 -0.04 2.39 2.36 1aqqA9 GLN 19 HE21 0.00 -0.02 0.02 -0.04 6.97 6.93 1aqqA9 GLN 19 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1aqqA9 CYS 20 H 0.01 0.27 -0.34 -0.55 8.50 7.89 1aqqA9 CYS 20 HA 0.01 0.43 0.50 -0.75 4.58 4.77 1aqqA9 CYS 20 HB2 0.02 -0.25 -0.37 -0.04 2.97 2.33 1aqqA9 CYS 20 HB3 0.01 0.03 -0.09 -0.04 2.97 2.88 1aqqA9 GLN 21 H 0.01 0.24 -0.54 -0.55 8.47 7.64 1aqqA9 GLN 21 HA 0.02 0.01 0.55 -0.75 4.36 4.19 1aqqA9 GLN 21 HB2 0.01 0.07 0.19 -0.04 2.15 2.37 1aqqA9 GLN 21 HB3 0.00 -0.02 0.23 -0.04 2.02 2.19 1aqqA9 GLN 21 HG2 -0.01 -0.14 -0.09 -0.04 2.40 2.12 1aqqA9 GLN 21 HG3 -0.00 0.21 -0.07 -0.04 2.39 2.48 1aqqA9 GLN 21 HE21 -0.03 -0.03 -0.28 -0.04 6.97 6.60 1aqqA9 GLN 21 HE22 -0.03 0.01 -0.08 -0.04 7.69 7.55 1aqqA9 LYS 22 H 0.03 0.07 -0.97 -0.55 8.42 7.00 1aqqA9 LYS 22 HA 0.03 0.13 0.65 -0.75 4.32 4.38 1aqqA9 LYS 22 HB2 0.02 0.01 0.06 -0.04 1.87 1.91 1aqqA9 LYS 22 HB3 0.02 -0.01 -0.03 -0.04 1.79 1.72 1aqqA9 LYS 22 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 1aqqA9 LYS 22 HG3 0.01 0.04 -0.12 -0.04 1.46 1.36 1aqqA9 LYS 22 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 1aqqA9 LYS 22 HD3 0.01 0.01 0.06 -0.04 1.68 1.71 1aqqA9 LYS 22 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1aqqA9 LYS 22 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 1aqqA9 SER 23 H 0.03 0.27 -0.02 -0.55 8.46 8.19 1aqqA9 SER 23 HA 0.02 0.38 0.63 -0.75 4.49 4.77 1aqqA9 SER 23 HB2 0.00 -0.11 -0.08 -0.04 3.95 3.73 1aqqA9 SER 23 HB3 -0.01 -0.10 0.18 -0.04 3.93 3.95 1aqqA9 CYS 24 H 0.14 0.17 -0.00 -0.55 8.50 8.25 1aqqA9 CYS 24 HA 0.02 -0.07 0.69 -0.75 4.58 4.47 1aqqA9 CYS 24 HB2 0.06 -0.15 0.10 -0.04 2.97 2.94 1aqqA9 CYS 24 HB3 0.08 0.39 0.15 -0.04 2.97 3.56 1aqqA9 SER 25 H -0.02 0.16 0.13 -0.55 8.46 8.18 1aqqA9 SER 25 HA -0.23 0.11 -0.03 -0.75 4.49 3.59 1aqqA9 SER 25 HB2 -0.07 -0.03 0.02 -0.04 3.95 3.84 1aqqA9 SER 25 HB3 -0.03 -0.01 0.08 -0.04 3.93 3.94 1aqqA9 CYS 26 H 0.14 -0.03 -1.03 -0.55 8.50 7.04 1aqqA9 CYS 26 HA 0.07 0.04 0.26 -0.75 4.58 4.20 1aqqA9 CYS 26 HB2 0.25 0.06 0.01 -0.04 2.97 3.24 1aqqA9 CYS 26 HB3 0.09 -0.06 -0.13 -0.04 2.97 2.83 1aqqA9 PRO 27 HA 0.10 0.14 0.40 -0.51 4.44 4.57 1aqqA9 PRO 27 HB2 0.03 0.03 0.05 -0.04 2.28 2.35 1aqqA9 PRO 27 HB3 0.03 0.06 0.11 -0.04 2.02 2.18 1aqqA9 PRO 27 HG2 0.03 -0.07 0.10 -0.04 2.03 2.05 1aqqA9 PRO 27 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 1aqqA9 PRO 27 HD2 0.04 -0.05 0.16 -0.04 3.68 3.78 1aqqA9 PRO 27 HD3 0.03 0.28 0.21 -0.04 3.65 4.13 1aqqA9 THR 28 H 0.20 0.32 0.25 -0.55 8.28 8.50 1aqqA9 THR 28 HA -0.02 -0.04 0.26 -0.75 4.39 3.84 1aqqA9 THR 28 HB -0.01 0.03 0.17 -0.04 4.32 4.47 1aqqA9 THR 28 HG23 -0.06 0.01 0.10 -0.04 1.22 1.23 1aqqA9 GLY 29 H 0.01 -0.30 0.17 -0.55 8.43 7.77 1aqqA9 GLY 29 HA2 0.00 0.07 0.48 -0.51 4.01 4.05 1aqqA9 GLY 29 HA3 0.01 0.02 0.32 -0.51 4.01 3.85 1aqqA9 CYS 30 H 0.01 -0.11 -0.05 -0.55 8.50 7.80 1aqqA9 CYS 30 HA 0.01 -0.02 0.26 -0.75 4.58 4.08 1aqqA9 CYS 30 HB2 0.02 -0.02 -0.02 -0.04 2.97 2.91 1aqqA9 CYS 30 HB3 -0.00 0.02 0.04 -0.04 2.97 2.99 1aqqA9 ASN 31 H 0.00 0.06 0.24 -0.55 8.53 8.28 1aqqA9 ASN 31 HA -0.00 0.17 0.88 -0.75 4.76 5.05 1aqqA9 ASN 31 HB2 0.00 -0.08 0.26 -0.04 2.88 3.02 1aqqA9 ASN 31 HB3 -0.00 -0.02 0.07 -0.04 2.79 2.80 1aqqA9 ASN 31 HD21 -0.00 -0.05 0.02 -0.04 7.03 6.96 1aqqA9 ASN 31 HD22 -0.01 0.01 -0.09 -0.04 7.74 7.61 1aqqA9 SER 32 H 0.00 0.16 0.13 -0.55 8.46 8.20 1aqqA9 SER 32 HA 0.00 0.15 0.74 -0.75 4.49 4.63 1aqqA9 SER 32 HB2 0.00 -0.00 0.17 -0.04 3.95 4.08 1aqqA9 SER 32 HB3 0.00 0.06 0.09 -0.04 3.93 4.04 1aqqA9 ASP 33 H 0.00 0.34 -0.11 -0.55 8.40 8.08 1aqqA9 ASP 33 HA 0.00 0.21 0.72 -0.75 4.63 4.82 1aqqA9 ASP 33 HB2 0.00 0.03 -0.09 -0.04 2.71 2.61 1aqqA9 ASP 33 HB3 0.01 -0.03 0.04 -0.04 2.70 2.67 1aqqA9 ASP 34 H 0.00 0.26 -0.07 -0.55 8.40 8.05 1aqqA9 ASP 34 HA 0.00 0.14 0.59 -0.75 4.63 4.61 1aqqA9 ASP 34 HB2 0.00 -0.02 0.09 -0.04 2.71 2.74 1aqqA9 ASP 34 HB3 0.00 0.06 0.11 -0.04 2.70 2.83 1aqqA9 LYS 35 H 0.00 0.10 -1.19 -0.55 8.42 6.78 1aqqA9 LYS 35 HA 0.00 0.21 0.69 -0.75 4.32 4.47 1aqqA9 LYS 35 HB2 0.00 0.04 -0.15 -0.04 1.87 1.72 1aqqA9 LYS 35 HB3 0.00 -0.02 -0.03 -0.04 1.79 1.70 1aqqA9 LYS 35 HG2 0.00 0.01 0.18 -0.04 1.46 1.61 1aqqA9 LYS 35 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 1aqqA9 LYS 35 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1aqqA9 LYS 35 HD3 0.00 0.00 0.05 -0.04 1.68 1.70 1aqqA9 LYS 35 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 1aqqA9 LYS 35 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1aqqA9 CYS 36 H 0.00 0.20 -0.26 -0.55 8.50 7.90 1aqqA9 CYS 36 HA 0.01 0.19 0.80 -0.75 4.58 4.83 1aqqA9 CYS 36 HB2 0.01 -0.01 0.04 -0.04 2.97 2.96 1aqqA9 CYS 36 HB3 0.01 0.05 0.32 -0.04 2.97 3.31 1aqqA9 PRO 37 HA 0.00 0.18 0.63 -0.51 4.44 4.74 1aqqA9 PRO 37 HB2 0.00 0.04 0.13 -0.04 2.28 2.41 1aqqA9 PRO 37 HB3 0.00 0.04 -0.00 -0.04 2.02 2.02 1aqqA9 PRO 37 HG2 0.00 0.05 -0.05 -0.04 2.03 2.00 1aqqA9 PRO 37 HG3 0.00 0.04 -0.14 -0.04 2.03 1.89 1aqqA9 PRO 37 HD2 0.01 0.09 -0.09 -0.04 3.68 3.64 1aqqA9 PRO 37 HD3 0.01 0.35 -0.76 -0.04 3.65 3.20 1aqqA9 CYS 38 H 0.01 0.13 -1.03 -0.55 8.50 7.06 1aqqA9 CYS 38 HA 0.01 0.00 0.43 -0.75 4.58 4.27 1aqqA9 CYS 38 HB2 0.02 0.03 0.04 -0.04 2.97 3.01 1aqqA9 CYS 38 HB3 0.01 0.04 0.02 -0.04 2.97 3.01 1aqqA9 GLY 39 H 0.01 0.04 0.21 -0.55 8.43 8.14 1aqqA9 GLY 39 HA2 0.01 0.19 0.76 -0.51 4.01 4.46 1aqqA9 GLY 39 HA3 0.01 0.07 0.27 -0.51 4.01 3.85 1aqqA9 ASN 40 H 0.02 -0.15 0.05 -0.55 8.53 7.90 1aqqA9 ASN 40 HA 0.02 0.23 0.61 -0.75 4.76 4.87 1aqqA9 ASN 40 HB2 0.01 0.06 0.02 -0.04 2.88 2.93 1aqqA9 ASN 40 HB3 0.01 0.14 -0.18 -0.04 2.79 2.72 1aqqA9 ASN 40 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 1aqqA9 ASN 40 HD22 0.01 0.05 -0.16 -0.04 7.74 7.59