============================================================================= 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. TYR 15 0.840 97.289 26.911-322.561 -99.200 -91.000 HIS 17 0.900 100.718 30.195-313.630 -99.200 -91.000 HIS 19 0.900 92.877 22.046-318.637 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ozbJ1 ILE 2 HA -0.18 -0.11 0.21 -0.75 4.18 3.35 1ozbJ1 ILE 2 HB -0.31 -0.01 0.04 -0.04 1.89 1.57 1ozbJ1 ILE 2 HG12 -1.47 0.01 -0.07 -0.04 1.49 -0.08 1ozbJ1 ILE 2 HG13 -1.57 -0.02 -0.33 -0.04 1.21 -0.75 1ozbJ1 ILE 2 HG23 -0.21 -0.00 0.05 -0.04 0.93 0.73 1ozbJ1 ILE 2 HD13 -0.39 -0.02 -0.10 -0.04 0.88 0.33 1ozbJ1 GLY 3 H -0.09 0.07 0.07 -0.55 8.43 7.94 1ozbJ1 GLY 3 HA2 0.02 0.10 0.46 -0.51 4.01 4.08 1ozbJ1 GLY 3 HA3 -0.00 -0.03 0.30 -0.51 4.01 3.77 1ozbJ1 ARG 4 H 0.07 0.18 0.16 -0.55 8.46 8.32 1ozbJ1 ARG 4 HA 0.17 0.10 0.29 -0.75 4.34 4.14 1ozbJ1 ARG 4 HB2 0.01 -0.03 0.08 -0.04 1.90 1.92 1ozbJ1 ARG 4 HB3 -0.02 0.02 0.05 -0.04 1.80 1.81 1ozbJ1 ARG 4 HG2 0.05 -0.04 0.16 -0.04 1.67 1.79 1ozbJ1 ARG 4 HG3 0.02 0.03 0.06 -0.04 1.67 1.73 1ozbJ1 ARG 4 HD2 0.15 0.04 0.00 -0.04 3.22 3.38 1ozbJ1 ARG 4 HD3 0.06 0.04 0.03 -0.04 3.22 3.32 1ozbJ1 ASN 5 H 0.01 0.07 -0.16 -0.55 8.53 7.90 1ozbJ1 ASN 5 HA -0.04 0.10 0.53 -0.75 4.76 4.60 1ozbJ1 ASN 5 HB2 0.00 -0.02 0.00 -0.04 2.88 2.82 1ozbJ1 ASN 5 HB3 0.00 0.04 0.06 -0.04 2.79 2.84 1ozbJ1 ASN 5 HD21 0.00 0.03 -0.01 -0.04 7.03 7.00 1ozbJ1 ASN 5 HD22 0.00 0.00 -0.00 -0.04 7.74 7.70 1ozbJ1 GLU 6 H 0.04 0.27 -0.53 -0.55 8.60 7.83 1ozbJ1 GLU 6 HA 0.01 0.10 0.48 -0.75 4.29 4.12 1ozbJ1 GLU 6 HB2 -0.01 -0.07 0.13 -0.04 2.09 2.10 1ozbJ1 GLU 6 HB3 -0.03 0.10 -0.06 -0.04 1.99 1.96 1ozbJ1 GLU 6 HG2 -0.03 0.09 0.05 -0.04 2.34 2.41 1ozbJ1 GLU 6 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.29 1ozbJ1 PRO 7 HA 0.04 0.10 0.29 -0.51 4.44 4.35 1ozbJ1 PRO 7 HB2 0.01 -0.01 0.01 -0.04 2.28 2.24 1ozbJ1 PRO 7 HB3 0.02 0.02 0.01 -0.04 2.02 2.03 1ozbJ1 PRO 7 HG2 0.01 0.02 0.07 -0.04 2.03 2.08 1ozbJ1 PRO 7 HG3 0.02 0.09 0.07 -0.04 2.03 2.16 1ozbJ1 PRO 7 HD2 -0.00 0.07 0.18 -0.04 3.68 3.89 1ozbJ1 PRO 7 HD3 0.01 0.15 0.23 -0.04 3.65 4.00 1ozbJ1 CYS 8 H 0.07 0.54 0.12 -0.55 8.50 8.69 1ozbJ1 CYS 8 HA 0.15 0.17 0.41 -0.75 4.58 4.56 1ozbJ1 CYS 8 HB2 0.15 0.07 -0.23 -0.04 2.97 2.93 1ozbJ1 CYS 8 HB3 0.11 -0.16 -0.06 -0.04 2.97 2.82 1ozbJ1 PRO 9 HA -0.04 0.01 0.47 -0.51 4.44 4.38 1ozbJ1 PRO 9 HB2 -0.09 0.03 0.24 -0.04 2.28 2.42 1ozbJ1 PRO 9 HB3 -0.07 0.03 0.12 -0.04 2.02 2.06 1ozbJ1 PRO 9 HG2 -0.13 0.06 0.09 -0.04 2.03 2.01 1ozbJ1 PRO 9 HG3 -0.10 0.07 0.08 -0.04 2.03 2.04 1ozbJ1 PRO 9 HD2 0.11 0.07 0.15 -0.04 3.68 3.96 1ozbJ1 PRO 9 HD3 0.01 0.19 0.19 -0.04 3.65 4.01 1ozbJ1 CYS 10 H -0.02 0.04 0.35 -0.55 8.50 8.32 1ozbJ1 CYS 10 HA -0.04 0.04 0.23 -0.75 4.58 4.06 1ozbJ1 CYS 10 HB2 -0.05 -0.02 0.21 -0.04 2.97 3.07 1ozbJ1 CYS 10 HB3 -0.21 0.56 0.70 -0.04 2.97 3.97 1ozbJ1 GLY 11 H -0.00 0.02 0.20 -0.55 8.43 8.10 1ozbJ1 GLY 11 HA2 0.01 0.02 0.31 -0.51 4.01 3.85 1ozbJ1 GLY 11 HA3 0.01 0.05 0.32 -0.51 4.01 3.88 1ozbJ1 SER 12 H 0.04 0.04 -0.52 -0.55 8.46 7.47 1ozbJ1 SER 12 HA 0.04 0.14 0.55 -0.75 4.49 4.47 1ozbJ1 GLY 13 H 0.04 0.10 -0.10 -0.55 8.43 7.92 1ozbJ1 GLY 13 HA2 0.03 -0.00 0.24 -0.51 4.01 3.77 1ozbJ1 GLY 13 HA3 0.03 0.24 0.74 -0.51 4.01 4.51 1ozbJ1 LYS 14 H 0.06 0.02 -0.41 -0.55 8.42 7.54 1ozbJ1 LYS 14 HA 0.09 0.10 0.39 -0.75 4.32 4.15 1ozbJ1 LYS 14 HB2 0.09 -0.09 -0.15 -0.04 1.87 1.69 1ozbJ1 LYS 14 HB3 0.13 0.07 -0.14 -0.04 1.79 1.80 1ozbJ1 LYS 14 HG2 0.06 0.02 -0.05 -0.04 1.46 1.44 1ozbJ1 LYS 14 HG3 0.05 -0.02 -0.12 -0.04 1.46 1.33 1ozbJ1 LYS 14 HD2 0.05 -0.06 -0.02 -0.04 1.69 1.62 1ozbJ1 LYS 14 HD3 0.06 0.26 0.01 -0.04 1.68 1.96 1ozbJ1 LYS 14 HE2 0.01 0.02 0.03 -0.04 2.99 3.01 1ozbJ1 LYS 14 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1ozbJ1 LYS 15 H 0.12 0.12 0.11 -0.55 8.42 8.22 1ozbJ1 LYS 15 HA 0.03 0.17 0.22 -0.75 4.32 3.99 1ozbJ1 LYS 15 HB2 -0.28 -0.10 0.10 -0.04 1.87 1.55 1ozbJ1 LYS 15 HB3 -0.14 0.21 0.07 -0.04 1.79 1.89 1ozbJ1 LYS 15 HG2 -0.00 0.26 -0.03 -0.04 1.46 1.66 1ozbJ1 LYS 15 HG3 0.04 -0.03 0.05 -0.04 1.46 1.48 1ozbJ1 LYS 15 HD2 -0.11 -0.04 0.00 -0.04 1.69 1.50 1ozbJ1 LYS 15 HD3 -0.09 -0.05 0.04 -0.04 1.68 1.54 1ozbJ1 LYS 15 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 1ozbJ1 LYS 15 HE3 0.01 0.11 0.07 -0.04 2.99 3.13 1ozbJ1 TYR 16 H 0.14 1.13 0.14 -0.55 8.29 9.15 1ozbJ1 TYR 16 HA 0.03 -0.13 0.27 -0.75 4.56 3.98 1ozbJ1 TYR 16 HB2 -0.01 0.06 -0.11 -0.04 3.06 2.96 1ozbJ1 TYR 16 HB3 -0.02 0.20 -0.00 -0.04 2.98 3.11 1ozbJ1 TYR 16 HD2 0.01 -0.08 -0.28 -0.04 7.15 6.76 1ozbJ1 TYR 16 HE2 0.03 0.05 -0.14 -0.04 6.85 6.76 1ozbJ1 LYS 17 H -0.12 0.42 -0.38 -0.55 8.42 7.80 1ozbJ1 LYS 17 HA -0.30 0.08 0.20 -0.75 4.32 3.55 1ozbJ1 LYS 17 HB2 -0.13 -0.01 0.02 -0.04 1.87 1.71 1ozbJ1 LYS 17 HB3 -0.12 -0.05 0.06 -0.04 1.79 1.63 1ozbJ1 LYS 17 HG2 -0.42 0.11 -0.07 -0.04 1.46 1.04 1ozbJ1 LYS 17 HG3 -0.85 0.00 -0.31 -0.04 1.46 0.26 1ozbJ1 LYS 17 HD2 -0.12 -0.01 -0.08 -0.04 1.69 1.44 1ozbJ1 LYS 17 HD3 -0.11 -0.07 -0.11 -0.04 1.68 1.34 1ozbJ1 LYS 17 HE2 -0.18 0.02 -0.17 -0.04 2.99 2.61 1ozbJ1 LYS 17 HE3 -0.33 0.00 -0.08 -0.04 2.99 2.54 1ozbJ1 HIS 18 H -0.08 0.84 -0.34 -0.55 8.41 8.28 1ozbJ1 HIS 18 HA -0.04 0.15 0.76 -0.75 4.63 4.75 1ozbJ1 HIS 18 HB2 0.00 -0.02 0.05 -0.04 3.26 3.25 1ozbJ1 HIS 18 HB3 -0.01 -0.00 0.15 -0.04 3.20 3.30 1ozbJ1 HIS 18 HD2 0.01 -0.08 0.04 -0.04 6.97 6.89 1ozbJ1 HIS 18 HE1 -0.01 0.00 -0.06 -0.04 7.75 7.64 1ozbJ1 CYS 19 H -0.05 0.21 -0.47 -0.55 8.50 7.65 1ozbJ1 CYS 19 HA 0.01 0.20 0.75 -0.75 4.58 4.79 1ozbJ1 CYS 19 HB2 0.10 0.00 -0.32 -0.04 2.97 2.71 1ozbJ1 CYS 19 HB3 0.18 -0.26 0.13 -0.04 2.97 2.97 1ozbJ1 HIS 20 H 0.23 0.12 0.10 -0.55 8.41 8.32 1ozbJ1 HIS 20 HA -0.03 0.16 0.60 -0.75 4.63 4.60 1ozbJ1 HIS 20 HB2 0.17 -0.02 0.12 -0.04 3.26 3.49 1ozbJ1 HIS 20 HB3 0.13 0.03 0.20 -0.04 3.20 3.52 1ozbJ1 HIS 20 HD2 0.04 0.00 0.05 -0.04 6.97 7.02 1ozbJ1 HIS 20 HE1 0.02 -0.00 -0.02 -0.04 7.75 7.71 1ozbJ1 GLY 21 H -0.35 0.14 -0.37 -0.55 8.43 7.30 1ozbJ1 GLY 21 HA2 -0.46 0.20 0.82 -0.51 4.01 4.05 1ozbJ1 GLY 21 HA3 -1.34 -0.05 0.11 -0.51 4.01 2.22 1ozbJ1 SER 22 H -0.17 0.18 -0.14 -0.55 8.46 7.79 1ozbJ1 SER 22 HA -0.08 0.11 0.50 -0.75 4.49 4.26 1ozbJ1 ARG 23 H -0.03 0.12 0.17 -0.55 8.46 8.15 1ozbJ1 ARG 23 HA -0.03 0.25 0.76 -0.75 4.34 4.56 1ozbJ1 ARG 23 HB2 -0.02 -0.04 0.07 -0.04 1.90 1.87 1ozbJ1 ARG 23 HB3 -0.01 -0.03 0.15 -0.04 1.80 1.86 1ozbJ1 ARG 23 HG2 -0.04 0.09 -0.07 -0.04 1.67 1.61 1ozbJ1 ARG 23 HG3 -0.01 -0.05 -0.01 -0.04 1.67 1.56 1ozbJ1 ARG 23 HD2 -0.01 -0.07 -0.04 -0.04 3.22 3.06 1ozbJ1 ARG 23 HD3 -0.04 0.27 -0.46 -0.04 3.22 2.95 1ozbJ1 VAL 24 H -0.02 0.06 -0.13 -0.55 8.24 7.60 1ozbJ1 VAL 24 HA -0.01 0.01 0.43 -0.75 4.13 3.80 1ozbJ1 ALA 25 H -0.01 0.11 0.21 -0.55 8.40 8.16 1ozbJ1 ALA 25 HA -0.01 0.13 0.16 -0.75 4.34 3.86 1ozbJ1 ALA 25 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47