============================================================================= 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 -0.188 2.910 5.722 -99.200 -91.000 TRP6 10 1.020 -2.325 3.958 5.993 -99.200 -91.000 HIS 17 0.900 -2.547 -3.315 -0.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nc8A12 ALA 1 HA 0.00 -0.01 0.19 -0.75 4.34 3.76 1nc8A12 ALA 1 HB3 0.00 -0.03 -0.03 -0.04 1.41 1.32 1nc8A12 GLN 2 H 0.00 0.13 0.02 -0.55 8.47 8.07 1nc8A12 GLN 2 HA 0.00 -0.03 0.37 -0.75 4.36 3.95 1nc8A12 GLN 2 HB2 0.00 0.13 -0.67 -0.04 2.15 1.57 1nc8A12 GLN 2 HB3 0.00 -0.08 0.25 -0.04 2.02 2.15 1nc8A12 GLN 2 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 1nc8A12 GLN 2 HG3 0.00 -0.03 0.05 -0.04 2.39 2.38 1nc8A12 GLN 2 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.90 1nc8A12 GLN 2 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 1nc8A12 GLN 3 H 0.00 0.37 0.38 -0.55 8.47 8.67 1nc8A12 GLN 3 HA 0.00 0.11 0.79 -0.75 4.36 4.51 1nc8A12 GLN 3 HB2 0.00 0.00 0.14 -0.04 2.15 2.25 1nc8A12 GLN 3 HB3 0.00 -0.01 -0.09 -0.04 2.02 1.88 1nc8A12 GLN 3 HG2 0.00 0.01 0.02 -0.04 2.40 2.39 1nc8A12 GLN 3 HG3 0.00 0.01 -0.10 -0.04 2.39 2.27 1nc8A12 GLN 3 HE21 0.00 0.01 -0.04 -0.04 6.97 6.91 1nc8A12 GLN 3 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1nc8A12 ARG 4 H 0.00 0.19 0.11 -0.55 8.46 8.21 1nc8A12 ARG 4 HA 0.00 0.16 0.89 -0.75 4.34 4.64 1nc8A12 ARG 4 HB2 0.00 0.03 0.12 -0.04 1.90 2.00 1nc8A12 ARG 4 HB3 -0.00 -0.07 0.01 -0.04 1.80 1.69 1nc8A12 ARG 4 HG2 0.00 0.00 -0.12 -0.04 1.67 1.51 1nc8A12 ARG 4 HG3 0.00 0.03 -0.69 -0.04 1.67 0.97 1nc8A12 ARG 4 HD2 0.00 0.07 -0.10 -0.04 3.22 3.16 1nc8A12 ARG 4 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 1nc8A12 LYS 5 H 0.00 0.18 0.12 -0.55 8.42 8.17 1nc8A12 LYS 5 HA 0.00 0.14 0.57 -0.75 4.32 4.28 1nc8A12 LYS 5 HB2 0.00 -0.01 0.07 -0.04 1.87 1.89 1nc8A12 LYS 5 HB3 0.00 0.03 0.04 -0.04 1.79 1.81 1nc8A12 LYS 5 HG2 0.00 -0.12 0.08 -0.04 1.46 1.38 1nc8A12 LYS 5 HG3 0.00 -0.00 -0.09 -0.04 1.46 1.33 1nc8A12 LYS 5 HD2 0.00 0.04 0.05 -0.04 1.69 1.75 1nc8A12 LYS 5 HD3 0.00 0.01 0.02 -0.04 1.68 1.68 1nc8A12 LYS 5 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1nc8A12 LYS 5 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 1nc8A12 VAL 6 H -0.00 -0.05 -0.21 -0.55 8.24 7.43 1nc8A12 VAL 6 HA -0.01 0.02 0.29 -0.75 4.13 3.69 1nc8A12 VAL 6 HB -0.00 0.00 0.06 -0.04 2.12 2.14 1nc8A12 VAL 6 HG13 -0.01 0.01 -0.21 -0.04 0.97 0.72 1nc8A12 VAL 6 HG23 -0.01 -0.00 -0.03 -0.04 0.95 0.86 1nc8A12 ILE 7 H -0.03 0.08 0.11 -0.55 8.25 7.85 1nc8A12 ILE 7 HA -0.02 0.21 0.73 -0.75 4.18 4.34 1nc8A12 ILE 7 HB -0.02 0.21 -0.29 -0.04 1.89 1.75 1nc8A12 ILE 7 HG12 -0.00 0.04 0.03 -0.04 1.49 1.52 1nc8A12 ILE 7 HG13 0.01 0.00 -0.06 -0.04 1.21 1.12 1nc8A12 ILE 7 HG23 -0.08 0.00 -0.36 -0.04 0.93 0.45 1nc8A12 ILE 7 HD13 -0.04 -0.04 -0.46 -0.04 0.88 0.30 1nc8A12 ARG 8 H -0.03 0.23 0.03 -0.55 8.46 8.15 1nc8A12 ARG 8 HA -0.12 -0.02 0.61 -0.75 4.34 4.06 1nc8A12 ARG 8 HB2 -0.03 0.08 -0.00 -0.04 1.90 1.91 1nc8A12 ARG 8 HB3 -0.02 0.01 0.05 -0.04 1.80 1.79 1nc8A12 ARG 8 HG2 0.00 -0.07 0.15 -0.04 1.67 1.71 1nc8A12 ARG 8 HG3 0.02 0.03 0.05 -0.04 1.67 1.74 1nc8A12 ARG 8 HD2 0.02 0.04 0.01 -0.04 3.22 3.25 1nc8A12 ARG 8 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1nc8A12 CYS 9 H -0.45 0.26 0.08 -0.55 8.50 7.85 1nc8A12 CYS 9 HA -0.31 -0.11 0.36 -0.75 4.58 3.77 1nc8A12 CYS 9 HB2 -0.52 -0.02 -0.19 -0.04 2.97 2.21 1nc8A12 CYS 9 HB3 -1.60 0.34 0.15 -0.04 2.97 1.81 1nc8A12 TRP 10 H -0.33 0.07 0.23 -0.55 7.97 7.40 1nc8A12 TRP 10 HA -0.02 0.16 0.45 -0.75 4.62 4.46 1nc8A12 TRP 10 HB2 -0.01 0.06 0.06 -0.04 3.23 3.31 1nc8A12 TRP 10 HB3 -0.02 0.03 0.13 -0.04 3.23 3.33 1nc8A12 TRP 10 HD1 -0.01 -0.00 0.12 -0.04 7.22 7.28 1nc8A12 TRP 10 HE1 0.00 -0.02 0.08 -0.04 10.20 10.23 1nc8A12 TRP 10 HE3 0.01 0.06 -0.70 -0.04 7.59 6.92 1nc8A12 TRP 10 HZ2 0.01 0.13 -0.02 -0.04 7.44 7.52 1nc8A12 TRP 10 HZ3 0.01 0.03 -0.10 -0.04 7.13 7.04 1nc8A12 TRP 10 HH2 0.01 0.05 -0.10 -0.04 7.19 7.11 1nc8A12 ASN 11 H -1.40 -0.07 -0.16 -0.55 8.53 6.34 1nc8A12 ASN 11 HA -0.98 0.10 0.28 -0.75 4.76 3.41 1nc8A12 ASN 11 HB2 -0.67 -0.16 0.10 -0.04 2.88 2.11 1nc8A12 ASN 11 HB3 -0.32 -0.01 0.02 -0.04 2.79 2.44 1nc8A12 ASN 11 HD21 -0.80 0.28 -0.12 -0.04 7.03 6.34 1nc8A12 ASN 11 HD22 -4.46 -0.18 0.00 -0.04 7.74 3.06 1nc8A12 CYS 12 H -0.13 -0.10 -0.14 -0.55 8.50 7.58 1nc8A12 CYS 12 HA 0.02 0.27 0.84 -0.75 4.58 4.96 1nc8A12 CYS 12 HB2 0.00 0.05 -0.01 -0.04 2.97 2.98 1nc8A12 CYS 12 HB3 -0.02 0.01 -0.06 -0.04 2.97 2.85 1nc8A12 GLY 13 H -0.05 -0.07 -0.13 -0.55 8.43 7.63 1nc8A12 GLY 13 HA2 -0.01 0.17 0.22 -0.51 4.01 3.88 1nc8A12 GLY 13 HA3 0.02 0.17 0.68 -0.51 4.01 4.37 1nc8A12 LYS 14 H -0.00 -0.03 -0.05 -0.55 8.42 7.78 1nc8A12 LYS 14 HA 0.03 0.22 0.76 -0.75 4.32 4.57 1nc8A12 LYS 14 HB2 0.19 -0.12 0.04 -0.04 1.87 1.93 1nc8A12 LYS 14 HB3 0.25 0.03 0.11 -0.04 1.79 2.14 1nc8A12 LYS 14 HG2 0.03 0.08 -0.11 -0.04 1.46 1.42 1nc8A12 LYS 14 HG3 0.03 -0.02 -0.06 -0.04 1.46 1.37 1nc8A12 LYS 14 HD2 0.05 0.09 -0.07 -0.04 1.69 1.72 1nc8A12 LYS 14 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 1nc8A12 LYS 14 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1nc8A12 LYS 14 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.88 1nc8A12 GLU 15 H -0.02 0.30 -0.06 -0.55 8.60 8.27 1nc8A12 GLU 15 HA -0.10 -0.10 0.39 -0.75 4.29 3.73 1nc8A12 GLU 15 HB2 -0.02 0.06 0.11 -0.04 2.09 2.20 1nc8A12 GLU 15 HB3 -0.01 0.04 0.02 -0.04 1.99 2.00 1nc8A12 GLU 15 HG2 -0.03 -0.06 -0.20 -0.04 2.34 2.01 1nc8A12 GLU 15 HG3 -0.02 -0.01 -0.09 -0.04 2.34 2.18 1nc8A12 GLY 16 H -0.09 0.31 0.38 -0.55 8.43 8.48 1nc8A12 GLY 16 HA2 0.01 -0.08 0.35 -0.51 4.01 3.78 1nc8A12 GLY 16 HA3 0.06 0.24 0.90 -0.51 4.01 4.71 1nc8A12 HIS 17 H -0.24 0.20 0.38 -0.55 8.41 8.20 1nc8A12 HIS 17 HA -0.03 0.05 0.56 -0.75 4.63 4.45 1nc8A12 HIS 17 HB2 -0.06 -0.03 0.06 -0.04 3.26 3.20 1nc8A12 HIS 17 HB3 -0.04 0.24 -0.35 -0.04 3.20 3.00 1nc8A12 HIS 17 HD2 -0.15 0.26 -0.21 -0.04 6.97 6.82 1nc8A12 HIS 17 HE1 -0.08 -0.07 0.07 -0.04 7.75 7.61 1nc8A12 SER 18 H 0.04 0.16 0.15 -0.55 8.46 8.27 1nc8A12 SER 18 HA -0.09 0.11 0.51 -0.75 4.49 4.26 1nc8A12 SER 18 HB2 0.02 -0.03 0.13 -0.04 3.95 4.03 1nc8A12 SER 18 HB3 0.00 0.11 0.10 -0.04 3.93 4.10 1nc8A12 ALA 19 H -0.07 0.17 0.21 -0.55 8.40 8.17 1nc8A12 ALA 19 HA -0.50 -0.03 0.49 -0.75 4.34 3.55 1nc8A12 ALA 19 HB3 -0.29 0.06 0.21 -0.04 1.41 1.35 1nc8A12 ARG 20 H 0.04 -0.02 -0.01 -0.55 8.46 7.92 1nc8A12 ARG 20 HA 0.03 0.17 0.11 -0.75 4.34 3.90 1nc8A12 ARG 20 HB2 0.03 0.01 0.00 -0.04 1.90 1.90 1nc8A12 ARG 20 HB3 0.05 -0.01 0.10 -0.04 1.80 1.91 1nc8A12 ARG 20 HG2 0.03 -0.18 -0.06 -0.04 1.67 1.42 1nc8A12 ARG 20 HG3 0.02 0.11 -0.30 -0.04 1.67 1.46 1nc8A12 ARG 20 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 1nc8A12 ARG 20 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.16 1nc8A12 GLN 21 H 0.01 0.06 -0.86 -0.55 8.47 7.14 1nc8A12 GLN 21 HA -0.02 0.11 0.64 -0.75 4.36 4.34 1nc8A12 GLN 21 HB2 0.05 -0.16 0.07 -0.04 2.15 2.06 1nc8A12 GLN 21 HB3 0.03 0.01 -0.04 -0.04 2.02 1.98 1nc8A12 GLN 21 HG2 -0.02 0.04 0.06 -0.04 2.40 2.44 1nc8A12 GLN 21 HG3 0.00 -0.01 -0.04 -0.04 2.39 2.30 1nc8A12 GLN 21 HE21 0.01 0.01 0.04 -0.04 6.97 6.99 1nc8A12 GLN 21 HE22 -0.01 0.03 0.03 -0.04 7.69 7.70 1nc8A12 CYS 22 H 0.03 0.29 0.09 -0.55 8.50 8.37 1nc8A12 CYS 22 HA -0.41 -0.04 0.45 -0.75 4.58 3.84 1nc8A12 CYS 22 HB2 0.16 0.02 0.12 -0.04 2.97 3.22 1nc8A12 CYS 22 HB3 -0.23 0.06 0.22 -0.04 2.97 2.98 1nc8A12 ARG 23 H -0.18 0.10 0.20 -0.55 8.46 8.03 1nc8A12 ARG 23 HA -0.07 0.54 0.57 -0.75 4.34 4.62 1nc8A12 ARG 23 HB2 -0.09 -0.09 0.11 -0.04 1.90 1.79 1nc8A12 ARG 23 HB3 -0.05 -0.03 0.15 -0.04 1.80 1.82 1nc8A12 ARG 23 HG2 -0.08 0.17 -0.17 -0.04 1.67 1.54 1nc8A12 ARG 23 HG3 -0.06 -0.09 0.03 -0.04 1.67 1.51 1nc8A12 ARG 23 HD2 -0.03 -0.06 0.02 -0.04 3.22 3.10 1nc8A12 ARG 23 HD3 -0.04 0.26 -0.08 -0.04 3.22 3.32 1nc8A12 ALA 24 H -0.12 -0.09 -0.50 -0.55 8.40 7.15 1nc8A12 ALA 24 HA -0.05 0.04 0.39 -0.75 4.34 3.97 1nc8A12 ALA 24 HB3 -0.06 -0.04 0.01 -0.04 1.41 1.28 1nc8A12 PRO 25 HA 0.03 0.08 0.42 -0.51 4.44 4.46 1nc8A12 PRO 25 HB2 0.15 0.03 -0.14 -0.04 2.28 2.28 1nc8A12 PRO 25 HB3 0.08 0.06 0.02 -0.04 2.02 2.14 1nc8A12 PRO 25 HG2 -0.18 0.01 -0.07 -0.04 2.03 1.75 1nc8A12 PRO 25 HG3 0.00 0.42 -0.01 -0.04 2.03 2.40 1nc8A12 PRO 25 HD2 -0.17 -0.00 -0.04 -0.04 3.68 3.43 1nc8A12 PRO 25 HD3 -0.06 0.11 -0.19 -0.04 3.65 3.47 1nc8A12 ARG 26 H 0.06 0.11 0.07 -0.55 8.46 8.14 1nc8A12 ARG 26 HA 0.04 0.15 0.57 -0.75 4.34 4.35 1nc8A12 ARG 26 HB2 0.03 0.00 0.15 -0.04 1.90 2.05 1nc8A12 ARG 26 HB3 0.05 -0.03 0.14 -0.04 1.80 1.92 1nc8A12 ARG 26 HG2 0.02 0.11 -0.02 -0.04 1.67 1.73 1nc8A12 ARG 26 HG3 0.02 -0.01 0.01 -0.04 1.67 1.65 1nc8A12 ARG 26 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1nc8A12 ARG 26 HD3 0.04 -0.03 -0.10 -0.04 3.22 3.09 1nc8A12 ARG 27 H 0.09 0.24 -0.09 -0.55 8.46 8.15 1nc8A12 ARG 27 HA 0.13 -0.02 0.34 -0.75 4.34 4.04 1nc8A12 ARG 27 HB2 0.34 -0.04 -0.79 -0.04 1.90 1.37 1nc8A12 ARG 27 HB3 0.48 -0.05 -0.03 -0.04 1.80 2.17 1nc8A12 ARG 27 HG2 0.09 -0.09 0.04 -0.04 1.67 1.67 1nc8A12 ARG 27 HG3 0.10 0.05 0.31 -0.04 1.67 2.09 1nc8A12 ARG 27 HD2 0.12 0.13 0.04 -0.04 3.22 3.47 1nc8A12 ARG 27 HD3 0.16 -0.08 -0.06 -0.04 3.22 3.20 1nc8A12 GLN 28 H 0.11 0.14 0.07 -0.55 8.47 8.24 1nc8A12 GLN 28 HA 0.10 0.01 0.30 -0.75 4.36 4.02 1nc8A12 GLN 28 HB2 0.20 -0.05 -0.35 -0.04 2.15 1.91 1nc8A12 GLN 28 HB3 0.38 0.09 0.14 -0.04 2.02 2.58 1nc8A12 GLN 28 HG2 0.13 -0.04 0.09 -0.04 2.40 2.54 1nc8A12 GLN 28 HG3 0.10 0.01 0.05 -0.04 2.39 2.50 1nc8A12 GLN 28 HE21 0.09 -0.00 0.03 -0.04 6.97 7.04 1nc8A12 GLN 28 HE22 0.09 0.01 0.02 -0.04 7.69 7.76 1nc8A12 GLY 29 H 0.05 -0.05 -0.28 -0.55 8.43 7.60 1nc8A12 GLY 29 HA2 -0.02 0.07 0.35 -0.51 4.01 3.90 1nc8A12 GLY 29 HA3 -0.08 0.26 0.04 -0.51 4.01 3.72