============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 10 1.040 -0.123 2.856 5.571 -99.200 -91.000 TRP6 10 1.020 -2.240 3.929 5.908 -99.200 -91.000 HIS 17 0.900 -2.775 -3.382 -0.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nc8A13 ALA 1 HA 0.00 -0.05 0.15 -0.75 4.34 3.69 1nc8A13 ALA 1 HB3 0.00 -0.00 -0.02 -0.04 1.41 1.35 1nc8A13 GLN 2 H 0.00 0.15 0.06 -0.55 8.47 8.14 1nc8A13 GLN 2 HA 0.00 0.12 0.89 -0.75 4.36 4.62 1nc8A13 GLN 2 HB2 0.00 0.06 -0.12 -0.04 2.15 2.06 1nc8A13 GLN 2 HB3 0.00 -0.04 0.10 -0.04 2.02 2.05 1nc8A13 GLN 2 HG2 0.00 -0.03 -0.04 -0.04 2.40 2.29 1nc8A13 GLN 2 HG3 0.00 -0.00 -0.33 -0.04 2.39 2.02 1nc8A13 GLN 2 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1nc8A13 GLN 2 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 1nc8A13 GLN 3 H 0.00 0.10 0.10 -0.55 8.47 8.13 1nc8A13 GLN 3 HA 0.00 0.00 0.37 -0.75 4.36 3.98 1nc8A13 GLN 3 HB2 0.00 -0.06 -0.59 -0.04 2.15 1.45 1nc8A13 GLN 3 HB3 0.00 0.09 0.18 -0.04 2.02 2.24 1nc8A13 GLN 3 HG2 0.00 0.01 0.05 -0.04 2.40 2.42 1nc8A13 GLN 3 HG3 0.00 -0.07 0.16 -0.04 2.39 2.44 1nc8A13 GLN 3 HE21 0.00 0.00 -0.00 -0.04 6.97 6.93 1nc8A13 GLN 3 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 1nc8A13 ARG 4 H 0.00 0.03 0.13 -0.55 8.46 8.07 1nc8A13 ARG 4 HA 0.00 -0.01 0.34 -0.75 4.34 3.92 1nc8A13 ARG 4 HB2 0.00 0.08 -0.70 -0.04 1.90 1.25 1nc8A13 ARG 4 HB3 0.00 0.04 0.05 -0.04 1.80 1.85 1nc8A13 ARG 4 HG2 0.00 -0.13 0.08 -0.04 1.67 1.58 1nc8A13 ARG 4 HG3 0.00 -0.01 0.01 -0.04 1.67 1.63 1nc8A13 ARG 4 HD2 -0.00 0.05 -0.06 -0.04 3.22 3.17 1nc8A13 ARG 4 HD3 -0.00 -0.00 -0.07 -0.04 3.22 3.11 1nc8A13 LYS 5 H 0.00 0.14 0.04 -0.55 8.42 8.04 1nc8A13 LYS 5 HA 0.00 0.17 0.73 -0.75 4.32 4.47 1nc8A13 LYS 5 HB2 0.00 -0.04 0.09 -0.04 1.87 1.88 1nc8A13 LYS 5 HB3 0.00 0.02 0.24 -0.04 1.79 2.01 1nc8A13 LYS 5 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 1nc8A13 LYS 5 HG3 0.00 0.04 -0.02 -0.04 1.46 1.44 1nc8A13 LYS 5 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1nc8A13 LYS 5 HD3 0.00 0.00 -0.00 -0.04 1.68 1.65 1nc8A13 LYS 5 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1nc8A13 LYS 5 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 1nc8A13 VAL 6 H -0.00 0.39 -0.24 -0.55 8.24 7.84 1nc8A13 VAL 6 HA -0.01 0.09 0.69 -0.75 4.13 4.15 1nc8A13 VAL 6 HB -0.00 0.06 -0.10 -0.04 2.12 2.03 1nc8A13 VAL 6 HG13 -0.01 -0.01 -0.23 -0.04 0.97 0.68 1nc8A13 VAL 6 HG23 -0.00 0.01 -0.17 -0.04 0.95 0.74 1nc8A13 ILE 7 H -0.03 0.15 -0.01 -0.55 8.25 7.81 1nc8A13 ILE 7 HA -0.01 0.25 0.83 -0.75 4.18 4.49 1nc8A13 ILE 7 HB -0.01 0.06 -0.10 -0.04 1.89 1.79 1nc8A13 ILE 7 HG12 -0.04 -0.01 -0.47 -0.04 1.49 0.94 1nc8A13 ILE 7 HG13 0.02 0.10 -0.06 -0.04 1.21 1.22 1nc8A13 ILE 7 HG23 -0.06 -0.00 -0.16 -0.04 0.93 0.67 1nc8A13 ILE 7 HD13 0.01 -0.05 -0.02 -0.04 0.88 0.78 1nc8A13 ARG 8 H -0.02 0.29 0.03 -0.55 8.46 8.22 1nc8A13 ARG 8 HA -0.10 -0.03 0.53 -0.75 4.34 3.98 1nc8A13 ARG 8 HB2 -0.01 0.09 0.07 -0.04 1.90 2.00 1nc8A13 ARG 8 HB3 0.01 0.02 0.15 -0.04 1.80 1.94 1nc8A13 ARG 8 HG2 0.00 0.05 -0.06 -0.04 1.67 1.62 1nc8A13 ARG 8 HG3 -0.05 -0.07 -0.14 -0.04 1.67 1.37 1nc8A13 ARG 8 HD2 -0.01 0.06 0.01 -0.04 3.22 3.23 1nc8A13 ARG 8 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.08 1nc8A13 CYS 9 H -0.37 0.26 0.07 -0.55 8.50 7.92 1nc8A13 CYS 9 HA -0.30 -0.13 0.32 -0.75 4.58 3.72 1nc8A13 CYS 9 HB2 -0.67 0.11 -0.13 -0.04 2.97 2.24 1nc8A13 CYS 9 HB3 -1.31 0.08 0.12 -0.04 2.97 1.82 1nc8A13 TRP 10 H -0.09 0.06 0.24 -0.55 7.97 7.63 1nc8A13 TRP 10 HA -0.02 0.13 0.34 -0.75 4.62 4.32 1nc8A13 TRP 10 HB2 -0.00 0.05 0.06 -0.04 3.23 3.30 1nc8A13 TRP 10 HB3 -0.01 0.03 0.16 -0.04 3.23 3.36 1nc8A13 TRP 10 HD1 -0.01 -0.01 0.11 -0.04 7.22 7.26 1nc8A13 TRP 10 HE1 0.01 -0.02 0.08 -0.04 10.20 10.23 1nc8A13 TRP 10 HE3 0.01 0.07 -0.65 -0.04 7.59 6.97 1nc8A13 TRP 10 HZ2 0.01 0.11 -0.06 -0.04 7.44 7.46 1nc8A13 TRP 10 HZ3 0.01 0.01 -0.09 -0.04 7.13 7.03 1nc8A13 TRP 10 HH2 0.01 0.02 -0.09 -0.04 7.19 7.09 1nc8A13 ASN 11 H -1.43 -0.08 -0.35 -0.55 8.53 6.11 1nc8A13 ASN 11 HA -1.05 0.07 0.30 -0.75 4.76 3.33 1nc8A13 ASN 11 HB2 -0.58 -0.18 0.09 -0.04 2.88 2.18 1nc8A13 ASN 11 HB3 -0.40 0.03 0.06 -0.04 2.79 2.43 1nc8A13 ASN 11 HD21 -0.33 0.07 0.09 -0.04 7.03 6.82 1nc8A13 ASN 11 HD22 -0.35 0.08 -0.13 -0.04 7.74 7.31 1nc8A13 CYS 12 H -0.14 -0.08 -0.08 -0.55 8.50 7.66 1nc8A13 CYS 12 HA 0.01 0.26 0.88 -0.75 4.58 4.97 1nc8A13 CYS 12 HB2 -0.00 0.05 0.02 -0.04 2.97 3.00 1nc8A13 CYS 12 HB3 -0.04 -0.04 -0.04 -0.04 2.97 2.80 1nc8A13 GLY 13 H -0.05 -0.01 0.03 -0.55 8.43 7.85 1nc8A13 GLY 13 HA2 -0.02 0.09 0.16 -0.51 4.01 3.73 1nc8A13 GLY 13 HA3 0.01 0.24 0.87 -0.51 4.01 4.62 1nc8A13 LYS 14 H 0.02 -0.05 -0.01 -0.55 8.42 7.83 1nc8A13 LYS 14 HA 0.02 0.21 0.71 -0.75 4.32 4.50 1nc8A13 LYS 14 HB2 0.14 -0.07 0.04 -0.04 1.87 1.94 1nc8A13 LYS 14 HB3 0.31 -0.01 0.18 -0.04 1.79 2.23 1nc8A13 LYS 14 HG2 0.04 -0.02 -0.00 -0.04 1.46 1.44 1nc8A13 LYS 14 HG3 0.05 0.08 0.01 -0.04 1.46 1.56 1nc8A13 LYS 14 HD2 0.02 0.01 -0.04 -0.04 1.69 1.63 1nc8A13 LYS 14 HD3 0.02 0.07 -0.15 -0.04 1.68 1.58 1nc8A13 LYS 14 HE2 0.02 -0.01 -0.18 -0.04 2.99 2.78 1nc8A13 LYS 14 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.88 1nc8A13 GLU 15 H -0.05 0.36 -0.19 -0.55 8.60 8.18 1nc8A13 GLU 15 HA -0.15 -0.11 0.44 -0.75 4.29 3.72 1nc8A13 GLU 15 HB2 -0.04 0.04 0.05 -0.04 2.09 2.10 1nc8A13 GLU 15 HB3 -0.03 0.03 0.02 -0.04 1.99 1.98 1nc8A13 GLU 15 HG2 -0.05 -0.04 -0.23 -0.04 2.34 1.98 1nc8A13 GLU 15 HG3 -0.03 -0.00 -0.29 -0.04 2.34 1.97 1nc8A13 GLY 16 H -0.12 0.31 0.29 -0.55 8.43 8.36 1nc8A13 GLY 16 HA2 -0.01 -0.04 0.36 -0.51 4.01 3.80 1nc8A13 GLY 16 HA3 0.02 0.25 0.91 -0.51 4.01 4.68 1nc8A13 HIS 17 H -0.30 0.15 0.23 -0.55 8.41 7.94 1nc8A13 HIS 17 HA -0.03 0.10 0.74 -0.75 4.63 4.68 1nc8A13 HIS 17 HB2 -0.05 -0.01 0.02 -0.04 3.26 3.17 1nc8A13 HIS 17 HB3 -0.04 0.11 -0.32 -0.04 3.20 2.90 1nc8A13 HIS 17 HD2 -0.15 0.27 -0.36 -0.04 6.97 6.68 1nc8A13 HIS 17 HE1 -0.09 -0.11 0.05 -0.04 7.75 7.56 1nc8A13 SER 18 H 0.04 0.16 0.14 -0.55 8.46 8.26 1nc8A13 SER 18 HA -0.08 0.10 0.50 -0.75 4.49 4.26 1nc8A13 SER 18 HB2 0.03 -0.01 0.13 -0.04 3.95 4.06 1nc8A13 SER 18 HB3 0.01 0.08 0.10 -0.04 3.93 4.08 1nc8A13 ALA 19 H -0.04 0.15 0.20 -0.55 8.40 8.16 1nc8A13 ALA 19 HA -0.52 -0.05 0.46 -0.75 4.34 3.48 1nc8A13 ALA 19 HB3 0.05 0.05 0.21 -0.04 1.41 1.69 1nc8A13 ARG 20 H 0.04 -0.03 -0.13 -0.55 8.46 7.78 1nc8A13 ARG 20 HA 0.02 0.10 0.15 -0.75 4.34 3.86 1nc8A13 ARG 20 HB2 0.05 -0.06 0.06 -0.04 1.90 1.91 1nc8A13 ARG 20 HB3 0.02 -0.06 -0.05 -0.04 1.80 1.68 1nc8A13 ARG 20 HG2 0.01 0.03 -0.11 -0.04 1.67 1.57 1nc8A13 ARG 20 HG3 0.03 0.04 -0.04 -0.04 1.67 1.66 1nc8A13 ARG 20 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.17 1nc8A13 ARG 20 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 1nc8A13 GLN 21 H 0.02 0.05 -0.46 -0.55 8.47 7.53 1nc8A13 GLN 21 HA -0.04 0.10 0.51 -0.75 4.36 4.18 1nc8A13 GLN 21 HB2 0.06 -0.17 0.12 -0.04 2.15 2.12 1nc8A13 GLN 21 HB3 0.02 -0.00 -0.04 -0.04 2.02 1.96 1nc8A13 GLN 21 HG2 0.01 -0.02 0.06 -0.04 2.40 2.41 1nc8A13 GLN 21 HG3 -0.03 0.04 0.08 -0.04 2.39 2.44 1nc8A13 GLN 21 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 1nc8A13 GLN 21 HE22 0.01 0.01 -0.04 -0.04 7.69 7.62 1nc8A13 CYS 22 H 0.01 0.37 -0.21 -0.55 8.50 8.12 1nc8A13 CYS 22 HA -0.48 0.01 0.49 -0.75 4.58 3.85 1nc8A13 CYS 22 HB2 0.13 0.05 0.05 -0.04 2.97 3.15 1nc8A13 CYS 22 HB3 -0.25 0.04 0.29 -0.04 2.97 3.00 1nc8A13 ARG 23 H -0.19 0.29 0.19 -0.55 8.46 8.20 1nc8A13 ARG 23 HA -0.07 0.06 0.46 -0.75 4.34 4.03 1nc8A13 ARG 23 HB2 -0.09 -0.03 0.11 -0.04 1.90 1.85 1nc8A13 ARG 23 HB3 -0.05 -0.03 0.16 -0.04 1.80 1.84 1nc8A13 ARG 23 HG2 -0.10 0.18 -0.14 -0.04 1.67 1.57 1nc8A13 ARG 23 HG3 -0.07 -0.05 0.05 -0.04 1.67 1.55 1nc8A13 ARG 23 HD2 -0.04 -0.10 -0.04 -0.04 3.22 3.00 1nc8A13 ARG 23 HD3 -0.04 0.18 -0.04 -0.04 3.22 3.29 1nc8A13 ALA 24 H -0.13 0.04 -0.86 -0.55 8.40 6.91 1nc8A13 ALA 24 HA -0.05 0.09 0.54 -0.75 4.34 4.16 1nc8A13 ALA 24 HB3 -0.07 -0.03 -0.01 -0.04 1.41 1.26 1nc8A13 PRO 25 HA 0.03 0.09 0.43 -0.51 4.44 4.47 1nc8A13 PRO 25 HB2 0.16 0.02 -0.13 -0.04 2.28 2.28 1nc8A13 PRO 25 HB3 0.08 0.10 0.03 -0.04 2.02 2.19 1nc8A13 PRO 25 HG2 -0.27 0.06 -0.01 -0.04 2.03 1.77 1nc8A13 PRO 25 HG3 -0.14 0.18 -0.01 -0.04 2.03 2.02 1nc8A13 PRO 25 HD2 -0.18 0.07 0.05 -0.04 3.68 3.58 1nc8A13 PRO 25 HD3 -0.09 0.10 -0.12 -0.04 3.65 3.50 1nc8A13 ARG 26 H 0.06 0.14 0.05 -0.55 8.46 8.16 1nc8A13 ARG 26 HA 0.04 0.11 0.57 -0.75 4.34 4.31 1nc8A13 ARG 26 HB2 0.04 -0.01 0.18 -0.04 1.90 2.07 1nc8A13 ARG 26 HB3 0.05 -0.02 0.18 -0.04 1.80 1.96 1nc8A13 ARG 26 HG2 0.02 0.09 -0.08 -0.04 1.67 1.66 1nc8A13 ARG 26 HG3 0.02 0.00 0.01 -0.04 1.67 1.66 1nc8A13 ARG 26 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 1nc8A13 ARG 26 HD3 0.03 -0.04 -0.04 -0.04 3.22 3.13 1nc8A13 ARG 27 H 0.11 0.33 -0.16 -0.55 8.46 8.19 1nc8A13 ARG 27 HA 0.14 -0.00 0.39 -0.75 4.34 4.12 1nc8A13 ARG 27 HB2 0.18 0.25 -0.03 -0.04 1.90 2.26 1nc8A13 ARG 27 HB3 0.51 -0.03 -0.31 -0.04 1.80 1.93 1nc8A13 ARG 27 HG2 0.25 -0.02 -0.16 -0.04 1.67 1.70 1nc8A13 ARG 27 HG3 0.17 -0.03 -0.19 -0.04 1.67 1.58 1nc8A13 ARG 27 HD2 0.01 0.01 -0.05 -0.04 3.22 3.14 1nc8A13 ARG 27 HD3 -0.07 -0.03 -0.05 -0.04 3.22 3.04 1nc8A13 GLN 28 H 0.13 0.15 0.05 -0.55 8.47 8.26 1nc8A13 GLN 28 HA 0.13 0.02 0.28 -0.75 4.36 4.04 1nc8A13 GLN 28 HB2 0.20 -0.03 -0.17 -0.04 2.15 2.11 1nc8A13 GLN 28 HB3 0.58 0.14 -0.01 -0.04 2.02 2.68 1nc8A13 GLN 28 HG2 0.25 -0.09 0.09 -0.04 2.40 2.62 1nc8A13 GLN 28 HG3 0.13 0.02 0.06 -0.04 2.39 2.56 1nc8A13 GLN 28 HE21 0.15 -0.03 0.01 -0.04 6.97 7.06 1nc8A13 GLN 28 HE22 0.03 0.02 -0.00 -0.04 7.69 7.69 1nc8A13 GLY 29 H 0.07 -0.07 -0.38 -0.55 8.43 7.51 1nc8A13 GLY 29 HA2 -0.02 0.09 0.24 -0.51 4.01 3.81 1nc8A13 GLY 29 HA3 -0.07 0.27 0.05 -0.51 4.01 3.75