============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 4 0.900 -14.091 4.924 -11.491 -99.200 -91.000 PHE 5 1.000 -7.978 0.168 -11.271 -99.200 -91.000 TYR 12 0.840 -11.265 -6.126 5.345 -99.200 -91.000 HIS 14 0.900 -5.637 -6.186 10.214 -99.200 -91.000 TYR 15 0.840 -2.844 -5.896 2.827 -99.200 -91.000 PHE 23 1.000 -8.694 -7.317 -3.642 -99.200 -91.000 TYR 38 0.840 8.391 -0.554 2.703 -99.200 -91.000 PHE 49 1.000 14.374 8.694 12.348 -99.200 -91.000 TYR 50 0.840 14.094 16.182 11.809 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ip0A1 ARG 1 HA 0.01 0.01 0.19 -0.75 4.34 3.79 1ip0A1 ARG 1 HB2 0.00 -0.08 0.08 -0.04 1.90 1.87 1ip0A1 ARG 1 HB3 0.00 0.01 -0.04 -0.04 1.80 1.73 1ip0A1 ARG 1 HG2 -0.00 0.01 0.04 -0.04 1.67 1.68 1ip0A1 ARG 1 HG3 0.01 0.00 0.01 -0.04 1.67 1.65 1ip0A1 ARG 1 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 1ip0A1 ARG 1 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1ip0A1 LYS 2 H -0.02 -0.02 0.04 -0.55 8.42 7.86 1ip0A1 LYS 2 HA 0.02 0.21 0.81 -0.75 4.32 4.61 1ip0A1 LYS 2 HB2 -0.02 -0.09 0.02 -0.04 1.87 1.74 1ip0A1 LYS 2 HB3 -0.01 0.02 -0.03 -0.04 1.79 1.73 1ip0A1 LYS 2 HG2 -0.00 -0.03 -0.03 -0.04 1.46 1.36 1ip0A1 LYS 2 HG3 0.01 0.17 0.03 -0.04 1.46 1.63 1ip0A1 LYS 2 HD2 0.00 0.04 -0.14 -0.04 1.69 1.55 1ip0A1 LYS 2 HD3 -0.00 -0.15 -0.45 -0.04 1.68 1.04 1ip0A1 LYS 2 HE2 -0.02 -0.03 -0.07 -0.04 2.99 2.84 1ip0A1 LYS 2 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 1ip0A1 GLY 3 H -0.07 0.06 0.01 -0.55 8.43 7.88 1ip0A1 GLY 3 HA2 0.09 0.10 0.39 -0.51 4.01 4.09 1ip0A1 GLY 3 HA3 0.07 0.08 0.38 -0.51 4.01 4.02 1ip0A1 HIS 4 H -0.67 0.20 0.01 -0.55 8.41 7.40 1ip0A1 HIS 4 HA -0.22 0.21 0.81 -0.75 4.63 4.68 1ip0A1 HIS 4 HB2 -0.26 -0.09 0.11 -0.04 3.26 2.98 1ip0A1 HIS 4 HB3 -0.36 0.02 0.26 -0.04 3.20 3.08 1ip0A1 HIS 4 HD2 -0.10 0.06 -0.04 -0.04 6.97 6.84 1ip0A1 HIS 4 HE1 -0.05 -0.00 0.02 -0.04 7.75 7.67 1ip0A1 PHE 5 H -0.05 0.25 -0.29 -0.55 8.34 7.69 1ip0A1 PHE 5 HA 0.09 0.13 0.84 -0.75 4.62 4.92 1ip0A1 PHE 5 HB2 0.05 0.05 -0.13 -0.04 3.15 3.07 1ip0A1 PHE 5 HB3 0.07 -0.00 -0.03 -0.04 3.06 3.06 1ip0A1 PHE 5 HD2 0.04 -0.01 -0.10 -0.04 7.28 7.17 1ip0A1 PHE 5 HE2 0.02 0.07 -0.07 -0.04 7.38 7.36 1ip0A1 PHE 5 HZ 0.02 0.07 -0.10 -0.04 7.32 7.27 1ip0A1 SER 6 H 0.28 0.38 0.16 -0.55 8.46 8.74 1ip0A1 SER 6 HA 0.10 0.13 0.93 -0.75 4.49 4.90 1ip0A1 SER 6 HB2 0.13 0.24 0.25 -0.04 3.95 4.54 1ip0A1 SER 6 HB3 0.04 0.04 0.04 -0.04 3.93 4.01 1ip0A1 ARG 7 H 0.07 0.14 0.16 -0.55 8.46 8.27 1ip0A1 ARG 7 HA 0.09 0.10 0.65 -0.75 4.34 4.43 1ip0A1 ARG 7 HB2 0.05 -0.01 0.11 -0.04 1.90 2.01 1ip0A1 ARG 7 HB3 0.04 -0.02 0.05 -0.04 1.80 1.83 1ip0A1 ARG 7 HG2 0.04 0.05 -0.05 -0.04 1.67 1.66 1ip0A1 ARG 7 HG3 0.05 0.02 0.13 -0.04 1.67 1.83 1ip0A1 ARG 7 HD2 0.03 -0.00 0.01 -0.04 3.22 3.21 1ip0A1 ARG 7 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 1ip0A1 CYS 8 H 0.09 0.46 0.37 -0.55 8.50 8.88 1ip0A1 CYS 8 HA 0.10 0.08 0.54 -0.75 4.58 4.55 1ip0A1 CYS 8 HB2 0.15 -0.04 0.27 -0.04 2.97 3.31 1ip0A1 CYS 8 HB3 0.21 0.05 -0.08 -0.04 2.97 3.11 1ip0A1 PRO 9 HA 0.03 0.12 0.47 -0.51 4.44 4.55 1ip0A1 PRO 9 HB2 0.06 -0.14 0.06 -0.04 2.28 2.21 1ip0A1 PRO 9 HB3 0.05 0.10 0.12 -0.04 2.02 2.25 1ip0A1 PRO 9 HG2 0.28 -0.11 0.06 -0.04 2.03 2.22 1ip0A1 PRO 9 HG3 0.12 0.10 0.09 -0.04 2.03 2.29 1ip0A1 PRO 9 HD2 0.11 0.07 0.20 -0.04 3.68 4.01 1ip0A1 PRO 9 HD3 0.05 0.36 0.30 -0.04 3.65 4.31 1ip0A1 LYS 10 H -0.02 0.16 0.18 -0.55 8.42 8.19 1ip0A1 LYS 10 HA -0.10 0.20 0.41 -0.75 4.32 4.07 1ip0A1 LYS 10 HB2 -0.04 -0.08 0.19 -0.04 1.87 1.89 1ip0A1 LYS 10 HB3 -0.08 0.06 0.00 -0.04 1.79 1.73 1ip0A1 LYS 10 HG2 -0.06 0.13 0.10 -0.04 1.46 1.60 1ip0A1 LYS 10 HG3 -0.03 -0.02 0.10 -0.04 1.46 1.46 1ip0A1 LYS 10 HD2 -0.03 -0.03 0.05 -0.04 1.69 1.64 1ip0A1 LYS 10 HD3 -0.04 -0.01 0.03 -0.04 1.68 1.62 1ip0A1 LYS 10 HE2 -0.04 0.06 0.04 -0.04 2.99 3.01 1ip0A1 LYS 10 HE3 -0.03 0.02 0.04 -0.04 2.99 2.97 1ip0A1 GLN 11 H -0.05 0.02 -0.24 -0.55 8.47 7.65 1ip0A1 GLN 11 HA -0.20 0.09 0.35 -0.75 4.36 3.84 1ip0A1 GLN 11 HB2 -0.06 -0.03 0.08 -0.04 2.15 2.10 1ip0A1 GLN 11 HB3 -0.06 0.00 -0.02 -0.04 2.02 1.90 1ip0A1 GLN 11 HG2 -0.25 0.04 -0.01 -0.04 2.40 2.14 1ip0A1 GLN 11 HG3 -0.10 0.01 0.04 -0.04 2.39 2.30 1ip0A1 GLN 11 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 1ip0A1 GLN 11 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.64 1ip0A1 TYR 12 H 0.02 0.20 -0.43 -0.55 8.29 7.53 1ip0A1 TYR 12 HA -0.07 0.14 0.71 -0.75 4.56 4.59 1ip0A1 TYR 12 HB2 -0.02 0.01 0.06 -0.04 3.06 3.07 1ip0A1 TYR 12 HB3 0.06 -0.01 0.08 -0.04 2.98 3.07 1ip0A1 TYR 12 HD2 0.04 -0.03 0.01 -0.04 7.15 7.12 1ip0A1 TYR 12 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 1ip0A1 LYS 13 H -0.28 0.31 -0.43 -0.55 8.42 7.46 1ip0A1 LYS 13 HA -0.93 0.02 0.56 -0.75 4.32 3.21 1ip0A1 LYS 13 HB2 -0.20 -0.03 0.19 -0.04 1.87 1.79 1ip0A1 LYS 13 HB3 -0.23 0.21 0.28 -0.04 1.79 2.01 1ip0A1 LYS 13 HG2 -0.05 0.07 -0.02 -0.04 1.46 1.42 1ip0A1 LYS 13 HG3 -0.03 -0.09 -0.24 -0.04 1.46 1.06 1ip0A1 LYS 13 HD2 0.03 0.04 -0.11 -0.04 1.69 1.61 1ip0A1 LYS 13 HD3 -0.04 -0.15 -0.64 -0.04 1.68 0.81 1ip0A1 LYS 13 HE2 -0.07 0.05 0.05 -0.04 2.99 2.98 1ip0A1 LYS 13 HE3 -0.01 0.29 0.04 -0.04 2.99 3.27 1ip0A1 HIS 14 H -0.42 0.34 -0.52 -0.55 8.41 7.27 1ip0A1 HIS 14 HA -0.14 0.16 0.44 -0.75 4.63 4.33 1ip0A1 HIS 14 HB2 -0.07 0.00 0.01 -0.04 3.26 3.16 1ip0A1 HIS 14 HB3 -0.05 -0.02 -0.01 -0.04 3.20 3.08 1ip0A1 HIS 14 HD2 -0.07 -0.00 -0.03 -0.04 6.97 6.81 1ip0A1 HIS 14 HE1 -0.16 -0.02 0.07 -0.04 7.75 7.59 1ip0A1 TYR 15 H -0.82 0.10 -0.17 -0.55 8.29 6.86 1ip0A1 TYR 15 HA 0.07 0.08 0.46 -0.75 4.56 4.42 1ip0A1 TYR 15 HB2 0.04 0.01 0.01 -0.04 3.06 3.08 1ip0A1 TYR 15 HB3 0.07 -0.02 0.03 -0.04 2.98 3.02 1ip0A1 TYR 15 HD2 0.07 0.02 -0.25 -0.04 7.15 6.94 1ip0A1 TYR 15 HE2 0.08 0.04 -0.10 -0.04 6.85 6.83 1ip0A1 CYS 16 H -0.26 0.19 -0.70 -0.55 8.50 7.17 1ip0A1 CYS 16 HA 0.10 0.09 0.54 -0.75 4.58 4.56 1ip0A1 CYS 16 HB2 0.23 -0.06 -0.18 -0.04 2.97 2.92 1ip0A1 CYS 16 HB3 0.06 -0.01 -0.18 -0.04 2.97 2.80 1ip0A1 ILE 17 H 0.05 0.44 0.04 -0.55 8.25 8.23 1ip0A1 ILE 17 HA -0.02 0.09 0.54 -0.75 4.18 4.04 1ip0A1 ILE 17 HB 0.04 0.34 0.28 -0.04 1.89 2.51 1ip0A1 ILE 17 HG12 0.03 0.06 0.02 -0.04 1.49 1.56 1ip0A1 ILE 17 HG13 0.03 -0.11 0.00 -0.04 1.21 1.09 1ip0A1 ILE 17 HG23 0.01 -0.04 0.02 -0.04 0.93 0.87 1ip0A1 ILE 17 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.84 1ip0A1 LYS 18 H 0.05 0.40 0.17 -0.55 8.42 8.49 1ip0A1 LYS 18 HA -0.01 0.17 0.78 -0.75 4.32 4.51 1ip0A1 LYS 18 HB2 0.02 -0.07 0.15 -0.04 1.87 1.93 1ip0A1 LYS 18 HB3 0.03 0.06 0.06 -0.04 1.79 1.90 1ip0A1 LYS 18 HG2 0.16 -0.00 0.11 -0.04 1.46 1.69 1ip0A1 LYS 18 HG3 0.15 -0.16 0.15 -0.04 1.46 1.56 1ip0A1 LYS 18 HD2 0.07 0.16 -0.25 -0.04 1.69 1.62 1ip0A1 LYS 18 HD3 0.18 -0.01 -0.23 -0.04 1.68 1.59 1ip0A1 LYS 18 HE2 0.06 -0.05 0.04 -0.04 2.99 2.99 1ip0A1 LYS 18 HE3 0.06 -0.09 0.01 -0.04 2.99 2.93 1ip0A1 GLY 19 H -0.02 0.51 -0.58 -0.55 8.43 7.79 1ip0A1 GLY 19 HA2 -0.10 -0.04 0.75 -0.51 4.01 4.11 1ip0A1 GLY 19 HA3 -0.10 -0.03 0.14 -0.51 4.01 3.51 1ip0A1 ARG 20 H -0.04 0.27 0.19 -0.55 8.46 8.33 1ip0A1 ARG 20 HA 0.03 0.16 0.59 -0.75 4.34 4.36 1ip0A1 ARG 20 HB2 -0.01 0.06 0.10 -0.04 1.90 2.01 1ip0A1 ARG 20 HB3 0.02 -0.07 0.14 -0.04 1.80 1.85 1ip0A1 ARG 20 HG2 0.00 0.03 0.01 -0.04 1.67 1.66 1ip0A1 ARG 20 HG3 -0.01 -0.06 -0.12 -0.04 1.67 1.44 1ip0A1 ARG 20 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 1ip0A1 ARG 20 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 1ip0A1 CYS 21 H 0.06 0.20 0.22 -0.55 8.50 8.44 1ip0A1 CYS 21 HA 0.01 0.01 0.85 -0.75 4.58 4.70 1ip0A1 CYS 21 HB2 0.19 0.08 -0.15 -0.04 2.97 3.05 1ip0A1 CYS 21 HB3 0.26 -0.03 -0.08 -0.04 2.97 3.08 1ip0A1 ARG 22 H -0.04 0.72 0.33 -0.55 8.46 8.92 1ip0A1 ARG 22 HA 0.07 0.16 0.98 -0.75 4.34 4.80 1ip0A1 ARG 22 HB2 -0.00 -0.04 0.01 -0.04 1.90 1.82 1ip0A1 ARG 22 HB3 -0.09 0.02 0.20 -0.04 1.80 1.89 1ip0A1 ARG 22 HG2 -0.06 -0.03 -0.12 -0.04 1.67 1.42 1ip0A1 ARG 22 HG3 0.12 0.06 -0.10 -0.04 1.67 1.71 1ip0A1 ARG 22 HD2 0.19 -0.02 -0.11 -0.04 3.22 3.24 1ip0A1 ARG 22 HD3 0.06 -0.01 -0.07 -0.04 3.22 3.16 1ip0A1 PHE 23 H 0.19 0.56 0.22 -0.55 8.34 8.77 1ip0A1 PHE 23 HA -0.06 0.10 0.78 -0.75 4.62 4.69 1ip0A1 PHE 23 HB2 -0.01 0.00 -0.03 -0.04 3.15 3.08 1ip0A1 PHE 23 HB3 -0.00 -0.03 0.07 -0.04 3.06 3.06 1ip0A1 PHE 23 HD2 -0.02 0.01 -0.38 -0.04 7.28 6.84 1ip0A1 PHE 23 HE2 -0.03 0.03 -0.08 -0.04 7.38 7.25 1ip0A1 PHE 23 HZ -0.04 0.01 -0.05 -0.04 7.32 7.21 1ip0A1 VAL 24 H -0.10 0.51 0.09 -0.55 8.24 8.19 1ip0A1 VAL 24 HA 0.22 -0.06 0.64 -0.75 4.13 4.18 1ip0A1 VAL 24 HB -0.08 0.15 0.28 -0.04 2.12 2.42 1ip0A1 VAL 24 HG13 0.10 -0.06 -0.08 -0.04 0.97 0.90 1ip0A1 VAL 24 HG23 -0.55 0.02 -0.01 -0.04 0.95 0.37 1ip0A1 VAL 25 H 0.21 0.12 0.14 -0.55 8.24 8.16 1ip0A1 VAL 25 HA 0.14 0.12 0.39 -0.75 4.13 4.02 1ip0A1 VAL 25 HB 0.08 -0.07 0.15 -0.04 2.12 2.23 1ip0A1 VAL 25 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 1ip0A1 VAL 25 HG23 0.01 0.03 -0.03 -0.04 0.95 0.92 1ip0A1 ALA 26 H 0.11 0.06 0.02 -0.55 8.40 8.04 1ip0A1 ALA 26 HA 0.04 0.06 0.34 -0.75 4.34 4.03 1ip0A1 ALA 26 HB3 0.07 -0.00 0.08 -0.04 1.41 1.51 1ip0A1 GLU 27 H 0.10 0.00 -0.37 -0.55 8.60 7.79 1ip0A1 GLU 27 HA 0.03 0.16 0.74 -0.75 4.29 4.47 1ip0A1 GLU 27 HB2 0.07 -0.09 -0.00 -0.04 2.09 2.03 1ip0A1 GLU 27 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 1ip0A1 GLU 27 HG2 0.01 0.06 -0.04 -0.04 2.34 2.32 1ip0A1 GLU 27 HG3 0.03 0.01 -0.07 -0.04 2.34 2.27 1ip0A1 GLN 28 H 0.04 0.20 -0.06 -0.55 8.47 8.11 1ip0A1 GLN 28 HA 0.12 0.13 0.35 -0.75 4.36 4.21 1ip0A1 GLN 28 HB2 0.05 0.03 0.16 -0.04 2.15 2.35 1ip0A1 GLN 28 HB3 0.01 -0.04 0.18 -0.04 2.02 2.13 1ip0A1 GLN 28 HG2 0.03 -0.02 -0.04 -0.04 2.40 2.33 1ip0A1 GLN 28 HG3 0.17 0.02 0.03 -0.04 2.39 2.57 1ip0A1 GLN 28 HE21 0.02 -0.01 0.03 -0.04 6.97 6.97 1ip0A1 GLN 28 HE22 0.03 -0.02 0.02 -0.04 7.69 7.68 1ip0A1 THR 29 H -0.07 0.28 0.24 -0.55 8.28 8.19 1ip0A1 THR 29 HA -0.19 0.15 0.74 -0.75 4.39 4.34 1ip0A1 THR 29 HB -0.18 -0.09 0.23 -0.04 4.32 4.24 1ip0A1 THR 29 HG23 -0.19 -0.02 -0.02 -0.04 1.22 0.96 1ip0A1 PRO 30 HA -1.04 0.02 0.57 -0.51 4.44 3.48 1ip0A1 PRO 30 HB2 -0.52 0.03 0.03 -0.04 2.28 1.77 1ip0A1 PRO 30 HB3 -1.76 0.00 0.05 -0.04 2.02 0.27 1ip0A1 PRO 30 HG2 -0.29 0.04 0.12 -0.04 2.03 1.86 1ip0A1 PRO 30 HG3 -0.32 0.03 0.04 -0.04 2.03 1.74 1ip0A1 PRO 30 HD2 -0.26 0.15 0.10 -0.04 3.68 3.63 1ip0A1 PRO 30 HD3 -0.34 0.10 -0.12 -0.04 3.65 3.25 1ip0A1 SER 31 H -0.30 0.51 0.26 -0.55 8.46 8.39 1ip0A1 SER 31 HA -0.19 0.16 0.90 -0.75 4.49 4.60 1ip0A1 SER 31 HB2 -0.18 0.10 0.19 -0.04 3.95 4.02 1ip0A1 SER 31 HB3 -0.13 -0.02 -0.03 -0.04 3.93 3.71 1ip0A1 CYS 32 H -0.16 0.21 0.10 -0.55 8.50 8.10 1ip0A1 CYS 32 HA -0.05 0.05 0.96 -0.75 4.58 4.79 1ip0A1 CYS 32 HB2 -0.33 -0.03 -0.10 -0.04 2.97 2.47 1ip0A1 CYS 32 HB3 -0.14 -0.02 0.08 -0.04 2.97 2.86 1ip0A1 VAL 33 H -0.02 0.45 0.10 -0.55 8.24 8.21 1ip0A1 VAL 33 HA -0.08 0.13 0.86 -0.75 4.13 4.29 1ip0A1 VAL 33 HB -0.04 -0.07 0.03 -0.04 2.12 2.00 1ip0A1 VAL 33 HG13 -0.05 0.01 -0.10 -0.04 0.97 0.79 1ip0A1 VAL 33 HG23 -0.05 0.00 -0.22 -0.04 0.95 0.64 1ip0A1 CYS 34 H -0.19 0.15 0.05 -0.55 8.50 7.95 1ip0A1 CYS 34 HA -0.26 -0.04 0.57 -0.75 4.58 4.10 1ip0A1 CYS 34 HB2 -0.85 0.00 0.01 -0.04 2.97 2.09 1ip0A1 CYS 34 HB3 -1.73 0.05 -0.01 -0.04 2.97 1.25 1ip0A1 ASP 35 H -0.28 0.47 0.32 -0.55 8.40 8.36 1ip0A1 ASP 35 HA -0.06 -0.02 0.40 -0.75 4.63 4.21 1ip0A1 ASP 35 HB2 0.00 0.20 0.21 -0.04 2.71 3.08 1ip0A1 ASP 35 HB3 0.04 -0.12 -0.10 -0.04 2.70 2.49 1ip0A1 GLU 36 H -0.00 0.12 0.17 -0.55 8.60 8.34 1ip0A1 GLU 36 HA 0.07 0.09 0.37 -0.75 4.29 4.07 1ip0A1 GLU 36 HB2 0.02 0.01 0.18 -0.04 2.09 2.26 1ip0A1 GLU 36 HB3 0.04 -0.03 0.07 -0.04 1.99 2.03 1ip0A1 GLU 36 HG2 0.05 0.01 -0.02 -0.04 2.34 2.34 1ip0A1 GLU 36 HG3 0.04 0.02 0.08 -0.04 2.34 2.44 1ip0A1 GLY 37 H 0.07 0.03 -0.28 -0.55 8.43 7.70 1ip0A1 GLY 37 HA2 0.08 0.19 0.61 -0.51 4.01 4.38 1ip0A1 GLY 37 HA3 0.06 -0.02 0.27 -0.51 4.01 3.82 1ip0A1 TYR 38 H 0.37 0.48 -0.60 -0.55 8.29 7.99 1ip0A1 TYR 38 HA -0.01 0.05 0.91 -0.75 4.56 4.76 1ip0A1 TYR 38 HB2 -0.01 0.04 0.11 -0.04 3.06 3.16 1ip0A1 TYR 38 HB3 -0.00 0.02 0.01 -0.04 2.98 2.97 1ip0A1 TYR 38 HD2 0.01 0.05 -0.04 -0.04 7.15 7.13 1ip0A1 TYR 38 HE2 0.01 -0.05 -0.11 -0.04 6.85 6.66 1ip0A1 ILE 39 H -0.18 0.76 0.06 -0.55 8.25 8.34 1ip0A1 ILE 39 HA -0.53 0.19 0.68 -0.75 4.18 3.76 1ip0A1 ILE 39 HB -0.11 -0.16 -0.44 -0.04 1.89 1.14 1ip0A1 ILE 39 HG12 -0.12 0.09 -0.20 -0.04 1.49 1.22 1ip0A1 ILE 39 HG13 -0.10 -0.09 -1.12 -0.04 1.21 -0.15 1ip0A1 ILE 39 HG23 -0.10 -0.01 -0.07 -0.04 0.93 0.70 1ip0A1 ILE 39 HD13 -0.02 -0.01 -0.37 -0.04 0.88 0.45 1ip0A1 GLY 40 H -0.23 0.17 0.07 -0.55 8.43 7.90 1ip0A1 GLY 40 HA2 -0.06 0.06 0.40 -0.51 4.01 3.89 1ip0A1 GLY 40 HA3 -0.06 -0.03 0.81 -0.51 4.01 4.22 1ip0A1 ALA 41 H 0.00 0.13 0.17 -0.55 8.40 8.16 1ip0A1 ALA 41 HA 0.06 0.16 0.50 -0.75 4.34 4.31 1ip0A1 ALA 41 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 1ip0A1 ARG 42 H 0.05 -0.01 -0.03 -0.55 8.46 7.92 1ip0A1 ARG 42 HA 0.10 0.33 0.60 -0.75 4.34 4.62 1ip0A1 ARG 42 HB2 0.05 -0.10 0.05 -0.04 1.90 1.86 1ip0A1 ARG 42 HB3 0.06 0.08 0.10 -0.04 1.80 2.00 1ip0A1 ARG 42 HG2 0.07 0.14 -0.01 -0.04 1.67 1.83 1ip0A1 ARG 42 HG3 0.06 -0.10 -0.13 -0.04 1.67 1.46 1ip0A1 ARG 42 HD2 0.03 -0.08 0.01 -0.04 3.22 3.14 1ip0A1 ARG 42 HD3 0.04 0.05 0.00 -0.04 3.22 3.27 1ip0A1 CYS 43 H 0.22 0.24 -0.96 -0.55 8.50 7.44 1ip0A1 CYS 43 HA 0.52 0.15 0.14 -0.75 4.58 4.64 1ip0A1 CYS 43 HB2 0.10 -0.11 0.10 -0.04 2.97 3.03 1ip0A1 CYS 43 HB3 0.15 0.04 -0.08 -0.04 2.97 3.03 1ip0A1 GLU 44 H 0.05 -0.05 0.01 -0.55 8.60 8.07 1ip0A1 GLU 44 HA 0.03 0.19 0.81 -0.75 4.29 4.57 1ip0A1 GLU 44 HB2 0.03 -0.12 -0.05 -0.04 2.09 1.91 1ip0A1 GLU 44 HB3 0.01 -0.05 0.05 -0.04 1.99 1.96 1ip0A1 GLU 44 HG2 0.01 0.01 -0.02 -0.04 2.34 2.29 1ip0A1 GLU 44 HG3 0.02 0.08 0.01 -0.04 2.34 2.41 1ip0A1 ARG 45 H -0.03 0.02 0.15 -0.55 8.46 8.05 1ip0A1 ARG 45 HA -0.03 0.11 0.51 -0.75 4.34 4.18 1ip0A1 ARG 45 HB2 -0.07 -0.10 -0.28 -0.04 1.90 1.41 1ip0A1 ARG 45 HB3 -0.04 0.04 0.00 -0.04 1.80 1.77 1ip0A1 ARG 45 HG2 -0.01 0.07 0.01 -0.04 1.67 1.70 1ip0A1 ARG 45 HG3 -0.02 -0.07 -0.04 -0.04 1.67 1.50 1ip0A1 ARG 45 HD2 -0.03 -0.08 -0.05 -0.04 3.22 3.02 1ip0A1 ARG 45 HD3 -0.02 0.04 -0.04 -0.04 3.22 3.16 1ip0A1 VAL 46 H -0.05 0.19 0.18 -0.55 8.24 8.02 1ip0A1 VAL 46 HA -0.01 0.08 0.84 -0.75 4.13 4.28 1ip0A1 VAL 46 HB -0.06 0.10 -0.24 -0.04 2.12 1.88 1ip0A1 VAL 46 HG13 -0.25 -0.05 -0.06 -0.04 0.97 0.57 1ip0A1 VAL 46 HG23 -0.04 -0.01 0.09 -0.04 0.95 0.96 1ip0A1 ASP 47 H 0.01 0.81 0.11 -0.55 8.40 8.78 1ip0A1 ASP 47 HA 0.07 0.13 0.76 -0.75 4.63 4.83 1ip0A1 ASP 47 HB2 0.01 0.02 -0.24 -0.04 2.71 2.45 1ip0A1 ASP 47 HB3 0.04 0.00 0.08 -0.04 2.70 2.78 1ip0A1 LEU 48 H -0.03 0.17 -0.38 -0.55 8.37 7.59 1ip0A1 LEU 48 HA 0.13 0.06 0.60 -0.75 4.35 4.38 1ip0A1 LEU 48 HB2 0.03 0.00 -0.35 -0.04 1.64 1.28 1ip0A1 LEU 48 HB3 0.01 0.01 0.04 -0.04 1.64 1.66 1ip0A1 LEU 48 HG 0.08 0.02 0.12 -0.04 1.64 1.82 1ip0A1 LEU 48 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.91 1ip0A1 LEU 48 HD23 0.06 -0.01 -0.18 -0.04 0.89 0.72 1ip0A1 PHE 49 H 0.35 0.11 0.05 -0.55 8.34 8.30 1ip0A1 PHE 49 HA -0.05 0.16 0.66 -0.75 4.62 4.64 1ip0A1 PHE 49 HB2 0.11 -0.04 0.15 -0.04 3.15 3.34 1ip0A1 PHE 49 HB3 -0.07 0.03 -0.01 -0.04 3.06 2.97 1ip0A1 PHE 49 HD2 -0.03 -0.02 -0.06 -0.04 7.28 7.13 1ip0A1 PHE 49 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.33 1ip0A1 PHE 49 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.27 1ip0A1 TYR 50 H 0.40 0.05 0.02 -0.55 8.29 8.21 1ip0A1 TYR 50 HA 0.07 0.21 0.45 -0.75 4.56 4.53 1ip0A1 TYR 50 HB2 0.07 -0.03 0.10 -0.04 3.06 3.16 1ip0A1 TYR 50 HB3 0.05 0.04 0.06 -0.04 2.98 3.09 1ip0A1 TYR 50 HD2 0.07 -0.03 0.00 -0.04 7.15 7.15 1ip0A1 TYR 50 HE2 0.02 0.01 -0.02 -0.04 6.85 6.81