============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 2 1.000 -9.736 -0.377 0.630 -99.200 -91.000 TYR 5 0.840 0.473 4.806 -4.104 -99.200 -91.000 TYR 7 0.840 9.281 -1.840 -1.587 -99.200 -91.000 HIS 12 0.900 13.030 -4.371 0.057 -99.200 -91.000 TYR 16 0.840 2.861 -7.359 8.858 -99.200 -91.000 PHE 31 1.000 -6.424 -5.520 -3.521 -99.200 -91.000 PHE 33 1.000 1.383 -3.911 -3.853 -99.200 -91.000 PHE 43 1.000 13.694 4.202 -4.622 -99.200 -91.000 PHE 69 1.000 -2.269 6.597 -0.286 -99.200 -91.000 HIS 75 0.900 -1.565 7.012 4.687 -99.200 -91.000 PHE 79 1.000 -2.087 -7.011 7.450 -99.200 -91.000 TYR 85 0.840 -11.015 2.593 5.462 -99.200 -91.000 PHE 86 1.000 -10.639 -3.528 4.350 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1de1A2 MET 1 HA 0.11 0.24 0.24 -0.75 4.52 4.36 1de1A2 MET 1 HB2 0.06 -0.05 -0.08 -0.04 2.15 2.03 1de1A2 MET 1 HB3 0.05 -0.04 -0.01 -0.04 2.03 1.98 1de1A2 MET 1 HG2 0.16 0.27 -0.28 -0.04 2.63 2.74 1de1A2 MET 1 HG3 0.11 -0.11 -0.47 -0.04 2.56 2.05 1de1A2 MET 1 HE3 0.01 -0.01 -0.10 -0.04 2.10 1.96 1de1A2 PHE 2 H 0.38 0.39 0.28 -0.55 8.34 8.84 1de1A2 PHE 2 HA 0.09 0.24 0.34 -0.75 4.62 4.53 1de1A2 PHE 2 HB2 0.20 -0.08 0.04 -0.04 3.15 3.27 1de1A2 PHE 2 HB3 0.06 -0.13 0.07 -0.04 3.06 3.01 1de1A2 PHE 2 HD2 -0.02 0.08 -0.08 -0.04 7.28 7.22 1de1A2 PHE 2 HE2 -0.33 0.00 -0.07 -0.04 7.38 6.94 1de1A2 PHE 2 HZ -0.26 0.05 -0.07 -0.04 7.32 7.00 1de1A2 LYS 3 H 0.39 0.28 0.29 -0.55 8.42 8.82 1de1A2 LYS 3 HA 0.27 0.30 0.92 -0.75 4.32 5.05 1de1A2 LYS 3 HB2 0.40 0.00 0.05 -0.04 1.87 2.28 1de1A2 LYS 3 HB3 0.51 -0.04 -0.04 -0.04 1.79 2.18 1de1A2 LYS 3 HG2 0.14 -0.08 -0.07 -0.04 1.46 1.42 1de1A2 LYS 3 HG3 0.14 0.04 0.06 -0.04 1.46 1.66 1de1A2 LYS 3 HD2 0.12 0.34 -0.32 -0.04 1.69 1.79 1de1A2 LYS 3 HD3 0.15 -0.02 -0.22 -0.04 1.68 1.55 1de1A2 LYS 3 HE2 0.05 -0.07 -0.05 -0.04 2.99 2.88 1de1A2 LYS 3 HE3 0.06 -0.11 -0.07 -0.04 2.99 2.83 1de1A2 VAL 4 H 0.29 0.54 0.30 -0.55 8.24 8.82 1de1A2 VAL 4 HA 0.34 0.39 0.96 -0.75 4.13 5.06 1de1A2 VAL 4 HB 0.19 -0.08 0.00 -0.04 2.12 2.19 1de1A2 VAL 4 HG13 0.01 -0.01 -0.38 -0.04 0.97 0.55 1de1A2 VAL 4 HG23 -0.01 0.02 -0.23 -0.04 0.95 0.69 1de1A2 TYR 5 H 0.45 0.51 0.14 -0.55 8.29 8.84 1de1A2 TYR 5 HA 0.13 0.45 1.12 -0.75 4.56 5.52 1de1A2 TYR 5 HB2 0.18 -0.02 0.30 -0.04 3.06 3.47 1de1A2 TYR 5 HB3 0.06 -0.05 0.08 -0.04 2.98 3.02 1de1A2 TYR 5 HD2 0.25 0.08 -0.20 -0.04 7.15 7.24 1de1A2 TYR 5 HE2 0.10 0.03 -0.16 -0.04 6.85 6.77 1de1A2 GLY 6 H 0.06 0.52 0.10 -0.55 8.43 8.57 1de1A2 GLY 6 HA2 -0.32 0.13 0.55 -0.51 4.01 3.87 1de1A2 GLY 6 HA3 0.16 -0.02 0.39 -0.51 4.01 4.03 1de1A2 TYR 7 H 0.20 0.20 0.13 -0.55 8.29 8.28 1de1A2 TYR 7 HA 0.01 0.16 0.96 -0.75 4.56 4.93 1de1A2 TYR 7 HB2 0.15 0.14 0.02 -0.04 3.06 3.33 1de1A2 TYR 7 HB3 0.14 -0.10 0.10 -0.04 2.98 3.08 1de1A2 TYR 7 HD2 0.13 0.04 -0.03 -0.04 7.15 7.25 1de1A2 TYR 7 HE2 0.11 0.04 -0.08 -0.04 6.85 6.88 1de1A2 ASP 8 H 0.12 0.18 0.15 -0.55 8.40 8.30 1de1A2 ASP 8 HA 0.32 0.20 0.51 -0.75 4.63 4.91 1de1A2 ASP 8 HB2 -0.04 0.04 0.09 -0.04 2.71 2.76 1de1A2 ASP 8 HB3 0.06 -0.11 0.07 -0.04 2.70 2.68 1de1A2 SER 9 H 0.22 -0.00 -0.42 -0.55 8.46 7.71 1de1A2 SER 9 HA 0.09 0.31 0.27 -0.75 4.49 4.40 1de1A2 SER 9 HB2 0.11 -0.02 -0.40 -0.04 3.95 3.61 1de1A2 SER 9 HB3 0.07 0.09 0.17 -0.04 3.93 4.22 1de1A2 ASN 10 H 0.09 -0.06 -0.68 -0.55 8.53 7.33 1de1A2 ASN 10 HA 0.04 0.21 0.55 -0.75 4.76 4.81 1de1A2 ASN 10 HB2 0.05 -0.09 0.01 -0.04 2.88 2.81 1de1A2 ASN 10 HB3 0.04 0.05 -0.10 -0.04 2.79 2.73 1de1A2 ASN 10 HD21 0.03 -0.00 -0.01 -0.04 7.03 7.00 1de1A2 ASN 10 HD22 0.02 0.02 -0.02 -0.04 7.74 7.73 1de1A2 ILE 11 H 0.09 -0.13 -0.04 -0.55 8.25 7.63 1de1A2 ILE 11 HA 0.05 0.22 0.64 -0.75 4.18 4.33 1de1A2 ILE 11 HB 0.12 -0.04 -0.05 -0.04 1.89 1.88 1de1A2 ILE 11 HG12 0.04 0.06 -0.18 -0.04 1.49 1.36 1de1A2 ILE 11 HG13 0.07 -0.15 -0.01 -0.04 1.21 1.07 1de1A2 ILE 11 HG23 0.04 0.01 -0.31 -0.04 0.93 0.63 1de1A2 ILE 11 HD13 0.05 0.09 -0.24 -0.04 0.88 0.74 1de1A2 HIS 12 H 0.12 -0.12 -0.16 -0.55 8.41 7.71 1de1A2 HIS 12 HA -0.10 0.22 0.71 -0.75 4.63 4.71 1de1A2 HIS 12 HB2 -0.35 0.04 -0.24 -0.04 3.26 2.67 1de1A2 HIS 12 HB3 -0.57 -0.11 -0.05 -0.04 3.20 2.43 1de1A2 HIS 12 HD2 -1.18 -0.06 -0.04 -0.04 6.97 5.63 1de1A2 HIS 12 HE1 -0.09 0.02 0.03 -0.04 7.75 7.66 1de1A2 LYS 13 H -0.37 0.16 0.07 -0.55 8.42 7.73 1de1A2 LYS 13 HA -0.09 0.11 0.34 -0.75 4.32 3.92 1de1A2 LYS 13 HB2 -0.21 0.06 0.13 -0.04 1.87 1.82 1de1A2 LYS 13 HB3 -0.29 -0.00 0.01 -0.04 1.79 1.47 1de1A2 LYS 13 HG2 -0.09 -0.13 0.02 -0.04 1.46 1.22 1de1A2 LYS 13 HG3 -0.07 0.07 0.05 -0.04 1.46 1.47 1de1A2 LYS 13 HD2 -0.05 0.05 0.01 -0.04 1.69 1.66 1de1A2 LYS 13 HD3 -0.10 0.02 0.02 -0.04 1.68 1.59 1de1A2 LYS 13 HE2 -0.08 0.01 0.00 -0.04 2.99 2.88 1de1A2 LYS 13 HE3 -0.07 -0.10 0.01 -0.04 2.99 2.78 1de1A2 CYS 14 H -0.04 0.18 0.06 -0.55 8.50 8.15 1de1A2 CYS 14 HA -0.02 0.03 0.47 -0.75 4.58 4.30 1de1A2 CYS 14 HB2 0.12 0.31 -0.14 -0.04 2.97 3.22 1de1A2 CYS 14 HB3 0.11 0.00 0.09 -0.04 2.97 3.13 1de1A2 VAL 15 H -0.02 0.23 0.17 -0.55 8.24 8.06 1de1A2 VAL 15 HA 0.01 0.19 0.61 -0.75 4.13 4.19 1de1A2 VAL 15 HB 0.04 0.08 0.06 -0.04 2.12 2.26 1de1A2 VAL 15 HG13 -0.01 0.03 0.05 -0.04 0.97 1.00 1de1A2 VAL 15 HG23 0.01 -0.00 0.07 -0.04 0.95 0.99 1de1A2 TYR 16 H 0.09 0.07 -0.01 -0.55 8.29 7.89 1de1A2 TYR 16 HA -0.39 0.17 0.51 -0.75 4.56 4.10 1de1A2 TYR 16 HB2 -0.10 0.01 0.14 -0.04 3.06 3.06 1de1A2 TYR 16 HB3 -0.26 0.02 0.05 -0.04 2.98 2.75 1de1A2 TYR 16 HD2 -0.04 -0.08 -0.03 -0.04 7.15 6.96 1de1A2 TYR 16 HE2 0.07 0.01 0.02 -0.04 6.85 6.91 1de1A2 CYS 17 H 0.02 0.08 -0.50 -0.55 8.50 7.55 1de1A2 CYS 17 HA -0.10 0.06 0.39 -0.75 4.58 4.18 1de1A2 CYS 17 HB2 0.06 0.24 0.10 -0.04 2.97 3.32 1de1A2 CYS 17 HB3 0.06 0.07 -0.06 -0.04 2.97 3.00 1de1A2 ASP 18 H -0.03 0.26 -0.13 -0.55 8.40 7.95 1de1A2 ASP 18 HA -0.02 0.05 0.31 -0.75 4.63 4.21 1de1A2 ASP 18 HB2 -0.01 0.02 0.13 -0.04 2.71 2.81 1de1A2 ASP 18 HB3 -0.05 0.08 -0.04 -0.04 2.70 2.65 1de1A2 ASN 19 H -0.23 0.07 -0.95 -0.55 8.53 6.87 1de1A2 ASN 19 HA -0.16 0.11 0.51 -0.75 4.76 4.47 1de1A2 ASN 19 HB2 -0.85 0.07 0.18 -0.04 2.88 2.25 1de1A2 ASN 19 HB3 -0.91 -0.01 -0.03 -0.04 2.79 1.81 1de1A2 ASN 19 HD21 -0.19 0.17 0.07 -0.04 7.03 7.04 1de1A2 ASN 19 HD22 -0.12 -0.02 -0.02 -0.04 7.74 7.53 1de1A2 ALA 20 H -0.39 0.54 0.11 -0.55 8.40 8.12 1de1A2 ALA 20 HA 0.21 0.04 0.37 -0.75 4.34 4.21 1de1A2 ALA 20 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 1de1A2 LYS 21 H -0.15 0.53 -0.14 -0.55 8.42 8.10 1de1A2 LYS 21 HA -0.22 0.04 0.31 -0.75 4.32 3.70 1de1A2 LYS 21 HB2 -0.02 -0.03 -0.00 -0.04 1.87 1.78 1de1A2 LYS 21 HB3 -0.00 0.02 0.02 -0.04 1.79 1.79 1de1A2 LYS 21 HG2 0.12 0.02 -0.11 -0.04 1.46 1.44 1de1A2 LYS 21 HG3 0.33 0.01 -0.15 -0.04 1.46 1.61 1de1A2 LYS 21 HD2 0.51 0.00 -0.07 -0.04 1.69 2.09 1de1A2 LYS 21 HD3 0.17 -0.04 -0.07 -0.04 1.68 1.70 1de1A2 LYS 21 HE2 0.14 -0.02 -0.04 -0.04 2.99 3.02 1de1A2 LYS 21 HE3 0.11 0.03 -0.05 -0.04 2.99 3.04 1de1A2 ARG 22 H -0.05 0.35 -0.26 -0.55 8.46 7.94 1de1A2 ARG 22 HA 0.01 0.01 0.38 -0.75 4.34 3.98 1de1A2 ARG 22 HB2 -0.04 0.21 0.25 -0.04 1.90 2.28 1de1A2 ARG 22 HB3 -0.03 -0.04 0.00 -0.04 1.80 1.70 1de1A2 ARG 22 HG2 0.00 -0.07 0.08 -0.04 1.67 1.64 1de1A2 ARG 22 HG3 -0.02 -0.02 0.06 -0.04 1.67 1.65 1de1A2 ARG 22 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1de1A2 ARG 22 HD3 -0.01 0.01 0.03 -0.04 3.22 3.22 1de1A2 LEU 23 H -0.06 0.58 -0.33 -0.55 8.37 8.01 1de1A2 LEU 23 HA -0.08 0.01 0.38 -0.75 4.35 3.90 1de1A2 LEU 23 HB2 0.07 -0.03 0.05 -0.04 1.64 1.69 1de1A2 LEU 23 HB3 -0.01 0.12 0.22 -0.04 1.64 1.93 1de1A2 LEU 23 HG -0.16 -0.01 -0.07 -0.04 1.64 1.36 1de1A2 LEU 23 HD13 -0.06 -0.03 -0.06 -0.04 0.93 0.74 1de1A2 LEU 23 HD23 -0.22 0.00 -0.28 -0.04 0.89 0.35 1de1A2 LEU 24 H -0.26 0.63 -0.07 -0.55 8.37 8.13 1de1A2 LEU 24 HA -0.43 0.03 0.35 -0.75 4.35 3.55 1de1A2 LEU 24 HB2 -0.81 0.09 0.14 -0.04 1.64 1.02 1de1A2 LEU 24 HB3 -0.42 0.12 -0.04 -0.04 1.64 1.26 1de1A2 LEU 24 HG -0.40 -0.02 0.01 -0.04 1.64 1.19 1de1A2 LEU 24 HD13 -1.18 -0.05 -0.16 -0.04 0.93 -0.51 1de1A2 LEU 24 HD23 -0.49 -0.01 -0.11 -0.04 0.89 0.24 1de1A2 THR 25 H -0.04 0.52 -0.16 -0.55 8.28 8.05 1de1A2 THR 25 HA 0.10 0.02 0.39 -0.75 4.39 4.15 1de1A2 THR 25 HB 0.03 0.11 0.11 -0.04 4.32 4.52 1de1A2 THR 25 HG23 0.05 -0.02 0.01 -0.04 1.22 1.21 1de1A2 VAL 26 H -0.07 0.43 -0.38 -0.55 8.24 7.68 1de1A2 VAL 26 HA -0.04 0.03 0.56 -0.75 4.13 3.93 1de1A2 VAL 26 HB -0.09 0.10 0.14 -0.04 2.12 2.23 1de1A2 VAL 26 HG13 -0.05 -0.03 0.01 -0.04 0.97 0.85 1de1A2 VAL 26 HG23 -0.03 -0.06 0.01 -0.04 0.95 0.82 1de1A2 LYS 27 H -0.19 0.47 -0.08 -0.55 8.42 8.07 1de1A2 LYS 27 HA -0.18 0.03 0.50 -0.75 4.32 3.91 1de1A2 LYS 27 HB2 -0.54 0.12 0.05 -0.04 1.87 1.46 1de1A2 LYS 27 HB3 -0.59 -0.01 -0.08 -0.04 1.79 1.07 1de1A2 LYS 27 HG2 -0.32 -0.01 0.01 -0.04 1.46 1.10 1de1A2 LYS 27 HG3 -0.95 -0.10 -0.06 -0.04 1.46 0.31 1de1A2 LYS 27 HD2 -0.67 -0.03 -0.04 -0.04 1.69 0.90 1de1A2 LYS 27 HD3 -0.27 0.08 0.03 -0.04 1.68 1.47 1de1A2 LYS 27 HE2 -0.12 -0.02 -0.01 -0.04 2.99 2.80 1de1A2 LYS 27 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.87 1de1A2 LYS 28 H -0.07 0.20 -0.58 -0.55 8.42 7.42 1de1A2 LYS 28 HA 0.01 0.01 0.25 -0.75 4.32 3.84 1de1A2 LYS 28 HB2 -0.01 0.18 0.34 -0.04 1.87 2.34 1de1A2 LYS 28 HB3 0.01 -0.11 0.14 -0.04 1.79 1.80 1de1A2 LYS 28 HG2 -0.04 0.08 -0.68 -0.04 1.46 0.78 1de1A2 LYS 28 HG3 -0.01 -0.09 -0.09 -0.04 1.46 1.23 1de1A2 LYS 28 HD2 -0.01 0.16 -0.02 -0.04 1.69 1.78 1de1A2 LYS 28 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1de1A2 LYS 28 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 1de1A2 LYS 28 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1de1A2 GLN 29 H 0.04 0.37 0.00 -0.55 8.47 8.34 1de1A2 GLN 29 HA 0.17 0.23 0.87 -0.75 4.36 4.87 1de1A2 GLN 29 HB2 0.03 -0.07 -0.07 -0.04 2.15 1.99 1de1A2 GLN 29 HB3 0.50 -0.01 -0.12 -0.04 2.02 2.34 1de1A2 GLN 29 HG2 0.14 0.19 -0.36 -0.04 2.40 2.33 1de1A2 GLN 29 HG3 0.51 -0.08 -0.11 -0.04 2.39 2.67 1de1A2 GLN 29 HE21 0.17 0.10 0.05 -0.04 6.97 7.24 1de1A2 GLN 29 HE22 0.16 -0.06 0.06 -0.04 7.69 7.81 1de1A2 PRO 30 HA 0.19 0.04 0.51 -0.51 4.44 4.67 1de1A2 PRO 30 HB2 0.10 0.04 0.00 -0.04 2.28 2.38 1de1A2 PRO 30 HB3 0.09 0.01 0.08 -0.04 2.02 2.15 1de1A2 PRO 30 HG2 0.13 0.07 0.16 -0.04 2.03 2.34 1de1A2 PRO 30 HG3 0.09 0.04 0.09 -0.04 2.03 2.21 1de1A2 PRO 30 HD2 0.20 0.11 0.24 -0.04 3.68 4.19 1de1A2 PRO 30 HD3 0.13 0.17 0.14 -0.04 3.65 4.05 1de1A2 PHE 31 H 0.01 0.22 0.22 -0.55 8.34 8.24 1de1A2 PHE 31 HA 0.17 0.18 0.57 -0.75 4.62 4.78 1de1A2 PHE 31 HB2 0.22 -0.06 -0.09 -0.04 3.15 3.17 1de1A2 PHE 31 HB3 0.32 0.09 -0.34 -0.04 3.06 3.09 1de1A2 PHE 31 HD2 0.07 0.10 -0.26 -0.04 7.28 7.14 1de1A2 PHE 31 HE2 -0.03 -0.03 -0.11 -0.04 7.38 7.18 1de1A2 PHE 31 HZ -0.02 -0.03 -0.02 -0.04 7.32 7.21 1de1A2 GLU 32 H 0.29 0.55 0.02 -0.55 8.60 8.91 1de1A2 GLU 32 HA -0.11 0.10 0.85 -0.75 4.29 4.38 1de1A2 GLU 32 HB2 0.06 0.14 -0.01 -0.04 2.09 2.24 1de1A2 GLU 32 HB3 0.03 -0.02 -0.11 -0.04 1.99 1.85 1de1A2 GLU 32 HG2 -0.04 -0.04 0.06 -0.04 2.34 2.27 1de1A2 GLU 32 HG3 -0.04 0.08 -0.19 -0.04 2.34 2.14 1de1A2 PHE 33 H 0.13 0.18 0.10 -0.55 8.34 8.20 1de1A2 PHE 33 HA 0.08 0.07 0.79 -0.75 4.62 4.81 1de1A2 PHE 33 HB2 0.14 0.02 -0.04 -0.04 3.15 3.23 1de1A2 PHE 33 HB3 0.02 0.00 0.04 -0.04 3.06 3.08 1de1A2 PHE 33 HD2 0.05 0.07 -0.08 -0.04 7.28 7.28 1de1A2 PHE 33 HE2 0.05 -0.04 -0.28 -0.04 7.38 7.06 1de1A2 PHE 33 HZ 0.05 0.00 -0.22 -0.04 7.32 7.11 1de1A2 ILE 34 H 0.21 0.84 0.30 -0.55 8.25 9.06 1de1A2 ILE 34 HA -0.21 0.12 0.92 -0.75 4.18 4.26 1de1A2 ILE 34 HB -0.73 -0.02 0.18 -0.04 1.89 1.29 1de1A2 ILE 34 HG12 -0.20 0.01 -0.20 -0.04 1.49 1.05 1de1A2 ILE 34 HG13 -0.21 0.03 -0.12 -0.04 1.21 0.87 1de1A2 ILE 34 HG23 -0.23 -0.01 -0.11 -0.04 0.93 0.54 1de1A2 ILE 34 HD13 -0.72 -0.00 -0.12 -0.04 0.88 -0.00 1de1A2 ASN 35 H -0.29 0.23 0.06 -0.55 8.53 7.99 1de1A2 ASN 35 HA -0.41 0.27 0.61 -0.75 4.76 4.48 1de1A2 ASN 35 HB2 -0.15 0.04 0.09 -0.04 2.88 2.82 1de1A2 ASN 35 HB3 -0.13 -0.04 -0.08 -0.04 2.79 2.50 1de1A2 ASN 35 HD21 -0.11 0.03 0.01 -0.04 7.03 6.92 1de1A2 ASN 35 HD22 -0.16 0.04 -0.02 -0.04 7.74 7.56 1de1A2 ILE 36 H -0.22 0.52 0.32 -0.55 8.25 8.32 1de1A2 ILE 36 HA -0.01 0.09 0.43 -0.75 4.18 3.94 1de1A2 ILE 36 HB -0.08 -0.02 -0.04 -0.04 1.89 1.70 1de1A2 ILE 36 HG12 -0.47 0.03 -0.03 -0.04 1.49 0.97 1de1A2 ILE 36 HG13 -0.30 -0.10 -0.05 -0.04 1.21 0.72 1de1A2 ILE 36 HG23 0.03 0.03 -0.11 -0.04 0.93 0.84 1de1A2 ILE 36 HD13 -0.29 0.00 -0.13 -0.04 0.88 0.43 1de1A2 MET 37 H 0.02 0.14 -0.19 -0.55 8.47 7.89 1de1A2 MET 37 HA 0.23 0.05 1.03 -0.75 4.52 5.07 1de1A2 MET 37 HB2 0.48 0.01 -0.10 -0.04 2.15 2.50 1de1A2 MET 37 HB3 0.45 -0.07 0.08 -0.04 2.03 2.45 1de1A2 MET 37 HG2 0.14 -0.00 -0.26 -0.04 2.63 2.47 1de1A2 MET 37 HG3 0.27 -0.05 -0.16 -0.04 2.56 2.57 1de1A2 MET 37 HE3 -0.04 -0.01 -0.10 -0.04 2.10 1.91 1de1A2 PRO 38 HA 0.02 0.07 0.46 -0.51 4.44 4.48 1de1A2 PRO 38 HB2 0.01 0.05 0.09 -0.04 2.28 2.38 1de1A2 PRO 38 HB3 -0.01 0.05 0.07 -0.04 2.02 2.10 1de1A2 PRO 38 HG2 0.02 0.09 -0.05 -0.04 2.03 2.06 1de1A2 PRO 38 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 1de1A2 PRO 38 HD2 0.09 0.11 0.21 -0.04 3.68 4.05 1de1A2 PRO 38 HD3 0.06 0.22 -0.16 -0.04 3.65 3.73 1de1A2 GLU 39 H 0.06 0.11 -0.50 -0.55 8.60 7.73 1de1A2 GLU 39 HA 0.01 0.18 0.79 -0.75 4.29 4.52 1de1A2 GLU 39 HB2 0.00 0.07 -0.17 -0.04 2.09 1.94 1de1A2 GLU 39 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.93 1de1A2 GLU 39 HG2 -0.02 0.02 0.03 -0.04 2.34 2.33 1de1A2 GLU 39 HG3 -0.01 -0.12 0.10 -0.04 2.34 2.26 1de1A2 LYS 40 H 0.01 0.21 0.08 -0.55 8.42 8.17 1de1A2 LYS 40 HA 0.00 0.12 0.35 -0.75 4.32 4.04 1de1A2 LYS 40 HB2 -0.00 0.08 0.15 -0.04 1.87 2.05 1de1A2 LYS 40 HB3 0.01 -0.00 0.11 -0.04 1.79 1.87 1de1A2 LYS 40 HG2 -0.01 -0.11 0.03 -0.04 1.46 1.33 1de1A2 LYS 40 HG3 -0.01 0.04 -0.17 -0.04 1.46 1.28 1de1A2 LYS 40 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 1de1A2 LYS 40 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.64 1de1A2 LYS 40 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 1de1A2 LYS 40 HE3 0.00 0.01 0.01 -0.04 2.99 2.98 1de1A2 GLY 41 H -0.03 -0.13 -0.77 -0.55 8.43 6.96 1de1A2 GLY 41 HA2 -0.05 0.19 0.70 -0.51 4.01 4.33 1de1A2 GLY 41 HA3 -0.05 -0.02 0.25 -0.51 4.01 3.68 1de1A2 VAL 42 H -0.08 0.07 0.02 -0.55 8.24 7.70 1de1A2 VAL 42 HA -0.41 0.16 0.86 -0.75 4.13 3.99 1de1A2 VAL 42 HB -0.15 -0.02 0.07 -0.04 2.12 1.98 1de1A2 VAL 42 HG13 -0.42 0.04 0.03 -0.04 0.97 0.58 1de1A2 VAL 42 HG23 -0.15 0.03 -0.21 -0.04 0.95 0.59 1de1A2 PHE 43 H -1.07 0.12 0.10 -0.55 8.34 6.93 1de1A2 PHE 43 HA 0.03 -0.08 0.55 -0.75 4.62 4.37 1de1A2 PHE 43 HB2 0.04 0.19 0.00 -0.04 3.15 3.35 1de1A2 PHE 43 HB3 0.09 -0.09 -0.05 -0.04 3.06 2.97 1de1A2 PHE 43 HD2 0.04 -0.02 -0.13 -0.04 7.28 7.13 1de1A2 PHE 43 HE2 0.01 0.02 -0.02 -0.04 7.38 7.35 1de1A2 PHE 43 HZ 0.01 0.03 -0.01 -0.04 7.32 7.32 1de1A2 ASP 44 H 0.19 0.72 0.42 -0.55 8.40 9.18 1de1A2 ASP 44 HA 0.07 0.16 0.86 -0.75 4.63 4.96 1de1A2 ASP 44 HB2 0.06 0.10 0.21 -0.04 2.71 3.03 1de1A2 ASP 44 HB3 0.05 -0.21 0.22 -0.04 2.70 2.72 1de1A2 ASP 45 H 0.11 0.35 0.15 -0.55 8.40 8.46 1de1A2 ASP 45 HA 0.13 0.05 0.32 -0.75 4.63 4.38 1de1A2 ASP 45 HB2 0.06 0.03 0.04 -0.04 2.71 2.80 1de1A2 ASP 45 HB3 0.07 0.03 0.09 -0.04 2.70 2.85 1de1A2 GLU 46 H 0.05 0.04 -0.57 -0.55 8.60 7.57 1de1A2 GLU 46 HA 0.03 0.11 0.39 -0.75 4.29 4.07 1de1A2 GLU 46 HB2 0.02 -0.04 0.09 -0.04 2.09 2.12 1de1A2 GLU 46 HB3 0.02 0.08 0.00 -0.04 1.99 2.05 1de1A2 GLU 46 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 1de1A2 GLU 46 HG3 0.03 -0.09 0.03 -0.04 2.34 2.26 1de1A2 LYS 47 H 0.04 0.23 -0.02 -0.55 8.42 8.11 1de1A2 LYS 47 HA 0.07 0.09 0.41 -0.75 4.32 4.14 1de1A2 LYS 47 HB2 0.04 0.10 0.10 -0.04 1.87 2.07 1de1A2 LYS 47 HB3 0.07 0.00 -0.09 -0.04 1.79 1.72 1de1A2 LYS 47 HG2 -0.05 0.02 -0.04 -0.04 1.46 1.35 1de1A2 LYS 47 HG3 0.00 -0.08 -0.00 -0.04 1.46 1.34 1de1A2 LYS 47 HD2 -0.01 0.04 0.09 -0.04 1.69 1.77 1de1A2 LYS 47 HD3 -0.08 -0.04 -0.12 -0.04 1.68 1.39 1de1A2 LYS 47 HE2 -0.05 -0.00 0.02 -0.04 2.99 2.91 1de1A2 LYS 47 HE3 -0.02 -0.06 0.02 -0.04 2.99 2.89 1de1A2 ILE 48 H 0.07 0.28 -0.34 -0.55 8.25 7.70 1de1A2 ILE 48 HA 0.04 0.03 0.35 -0.75 4.18 3.83 1de1A2 ILE 48 HB 0.05 0.11 0.14 -0.04 1.89 2.15 1de1A2 ILE 48 HG12 0.07 0.25 -0.06 -0.04 1.49 1.71 1de1A2 ILE 48 HG13 0.09 -0.05 -0.19 -0.04 1.21 1.02 1de1A2 ILE 48 HG23 -0.02 -0.00 -0.12 -0.04 0.93 0.75 1de1A2 ILE 48 HD13 -0.13 -0.01 -0.08 -0.04 0.88 0.62 1de1A2 ALA 49 H 0.03 0.65 -0.11 -0.55 8.40 8.43 1de1A2 ALA 49 HA -0.00 0.02 0.40 -0.75 4.34 4.00 1de1A2 ALA 49 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 1de1A2 GLU 50 H 0.03 0.38 -0.18 -0.55 8.60 8.29 1de1A2 GLU 50 HA -0.02 0.03 0.35 -0.75 4.29 3.90 1de1A2 GLU 50 HB2 0.03 -0.01 0.08 -0.04 2.09 2.16 1de1A2 GLU 50 HB3 0.11 0.09 0.11 -0.04 1.99 2.26 1de1A2 GLU 50 HG2 0.19 0.01 -0.15 -0.04 2.34 2.35 1de1A2 GLU 50 HG3 -0.01 -0.02 -0.05 -0.04 2.34 2.22 1de1A2 LEU 51 H 0.00 0.40 -0.44 -0.55 8.37 7.78 1de1A2 LEU 51 HA -0.60 0.04 0.37 -0.75 4.35 3.42 1de1A2 LEU 51 HB2 -0.12 0.02 0.09 -0.04 1.64 1.59 1de1A2 LEU 51 HB3 -0.08 0.20 0.20 -0.04 1.64 1.91 1de1A2 LEU 51 HG -0.13 -0.02 -0.22 -0.04 1.64 1.23 1de1A2 LEU 51 HD13 -0.57 -0.01 -0.00 -0.04 0.93 0.31 1de1A2 LEU 51 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.79 1de1A2 LEU 52 H -0.07 0.52 -0.04 -0.55 8.37 8.23 1de1A2 LEU 52 HA -0.07 -0.04 0.30 -0.75 4.35 3.78 1de1A2 LEU 52 HB2 -0.04 0.18 0.18 -0.04 1.64 1.93 1de1A2 LEU 52 HB3 -0.04 0.06 -0.05 -0.04 1.64 1.57 1de1A2 LEU 52 HG -0.04 0.10 0.05 -0.04 1.64 1.71 1de1A2 LEU 52 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 1de1A2 LEU 52 HD23 -0.04 -0.03 -0.19 -0.04 0.89 0.60 1de1A2 THR 53 H -0.08 0.42 -0.30 -0.55 8.28 7.78 1de1A2 THR 53 HA -0.05 0.03 0.44 -0.75 4.39 4.06 1de1A2 THR 53 HB -0.07 0.16 0.10 -0.04 4.32 4.47 1de1A2 THR 53 HG23 -0.04 -0.02 -0.02 -0.04 1.22 1.10 1de1A2 LYS 54 H -0.20 0.37 -0.33 -0.55 8.42 7.69 1de1A2 LYS 54 HA -0.23 0.03 0.43 -0.75 4.32 3.80 1de1A2 LYS 54 HB2 -0.59 0.11 0.19 -0.04 1.87 1.53 1de1A2 LYS 54 HB3 -1.00 -0.02 0.00 -0.04 1.79 0.73 1de1A2 LYS 54 HG2 -1.50 -0.07 -0.05 -0.04 1.46 -0.19 1de1A2 LYS 54 HG3 -0.48 0.01 0.00 -0.04 1.46 0.95 1de1A2 LYS 54 HD2 -0.39 -0.00 -0.09 -0.04 1.69 1.17 1de1A2 LYS 54 HD3 -1.83 -0.03 -0.10 -0.04 1.68 -0.32 1de1A2 LYS 54 HE2 0.07 -0.03 -0.09 -0.04 2.99 2.89 1de1A2 LYS 54 HE3 -0.39 -0.03 -0.09 -0.04 2.99 2.44 1de1A2 LEU 55 H -0.11 0.38 -0.27 -0.55 8.37 7.83 1de1A2 LEU 55 HA 0.03 -0.01 0.47 -0.75 4.35 4.09 1de1A2 LEU 55 HB2 -0.06 0.20 0.15 -0.04 1.64 1.89 1de1A2 LEU 55 HB3 -0.06 -0.08 -0.01 -0.04 1.64 1.45 1de1A2 LEU 55 HG -0.08 0.01 -0.11 -0.04 1.64 1.42 1de1A2 LEU 55 HD13 -0.13 -0.04 -0.03 -0.04 0.93 0.70 1de1A2 LEU 55 HD23 -0.08 -0.02 -0.10 -0.04 0.89 0.64 1de1A2 GLY 56 H -0.04 0.31 -0.13 -0.55 8.43 8.02 1de1A2 GLY 56 HA2 -0.01 0.07 0.30 -0.51 4.01 3.85 1de1A2 GLY 56 HA3 0.00 0.13 0.75 -0.51 4.01 4.39 1de1A2 ARG 57 H -0.03 0.31 0.15 -0.55 8.46 8.33 1de1A2 ARG 57 HA -0.01 0.14 0.63 -0.75 4.34 4.35 1de1A2 ARG 57 HB2 -0.02 0.05 -0.10 -0.04 1.90 1.79 1de1A2 ARG 57 HB3 -0.01 -0.27 0.18 -0.04 1.80 1.65 1de1A2 ARG 57 HG2 -0.00 -0.10 0.02 -0.04 1.67 1.55 1de1A2 ARG 57 HG3 -0.00 0.18 0.14 -0.04 1.67 1.95 1de1A2 ARG 57 HD2 -0.01 -0.04 -0.70 -0.04 3.22 2.43 1de1A2 ARG 57 HD3 -0.01 -0.08 -0.12 -0.04 3.22 2.97 1de1A2 ASP 58 H -0.01 0.06 0.18 -0.55 8.40 8.08 1de1A2 ASP 58 HA -0.01 0.23 0.86 -0.75 4.63 4.95 1de1A2 ASP 58 HB2 -0.01 0.02 0.03 -0.04 2.71 2.71 1de1A2 ASP 58 HB3 -0.00 -0.03 0.04 -0.04 2.70 2.66 1de1A2 THR 59 H -0.01 -0.02 0.14 -0.55 8.28 7.84 1de1A2 THR 59 HA -0.01 0.24 0.89 -0.75 4.39 4.76 1de1A2 THR 59 HB -0.00 0.05 -0.01 -0.04 4.32 4.31 1de1A2 THR 59 HG23 -0.00 0.00 -0.02 -0.04 1.22 1.15 1de1A2 GLN 60 H -0.01 0.18 0.08 -0.55 8.47 8.17 1de1A2 GLN 60 HA -0.03 0.22 0.84 -0.75 4.36 4.64 1de1A2 GLN 60 HB2 -0.03 -0.09 0.04 -0.04 2.15 2.03 1de1A2 GLN 60 HB3 -0.03 0.09 -0.01 -0.04 2.02 2.02 1de1A2 GLN 60 HG2 -0.01 0.06 0.07 -0.04 2.40 2.47 1de1A2 GLN 60 HG3 -0.01 -0.03 0.23 -0.04 2.39 2.54 1de1A2 GLN 60 HE21 -0.04 0.03 -0.02 -0.04 6.97 6.89 1de1A2 GLN 60 HE22 -0.05 0.02 -0.02 -0.04 7.69 7.60 1de1A2 ILE 61 H -0.02 0.31 -0.01 -0.55 8.25 7.98 1de1A2 ILE 61 HA -0.00 0.09 0.55 -0.75 4.18 4.06 1de1A2 ILE 61 HB -0.00 0.04 0.17 -0.04 1.89 2.06 1de1A2 ILE 61 HG12 -0.01 0.02 -0.07 -0.04 1.49 1.40 1de1A2 ILE 61 HG13 -0.00 0.05 -0.01 -0.04 1.21 1.21 1de1A2 ILE 61 HG23 0.00 0.01 -0.05 -0.04 0.93 0.85 1de1A2 ILE 61 HD13 -0.00 -0.00 -0.14 -0.04 0.88 0.70 1de1A2 GLY 62 H -0.00 0.33 0.21 -0.55 8.43 8.42 1de1A2 GLY 62 HA2 0.01 0.03 0.30 -0.51 4.01 3.84 1de1A2 GLY 62 HA3 0.01 0.07 0.39 -0.51 4.01 3.97 1de1A2 LEU 63 H -0.01 0.02 -0.49 -0.55 8.37 7.34 1de1A2 LEU 63 HA -0.02 0.04 0.21 -0.75 4.35 3.83 1de1A2 LEU 63 HB2 -0.03 -0.04 0.01 -0.04 1.64 1.54 1de1A2 LEU 63 HB3 -0.03 0.02 -0.15 -0.04 1.64 1.44 1de1A2 LEU 63 HG -0.05 -0.00 -0.05 -0.04 1.64 1.50 1de1A2 LEU 63 HD13 -0.07 0.02 -0.05 -0.04 0.93 0.79 1de1A2 LEU 63 HD23 -0.05 -0.00 -0.11 -0.04 0.89 0.69 1de1A2 THR 64 H 0.00 0.16 0.17 -0.55 8.28 8.06 1de1A2 THR 64 HA 0.04 0.16 0.90 -0.75 4.39 4.74 1de1A2 THR 64 HB 0.05 -0.06 -0.07 -0.04 4.32 4.19 1de1A2 THR 64 HG23 0.05 -0.03 0.06 -0.04 1.22 1.25 1de1A2 MET 65 H 0.09 0.21 0.18 -0.55 8.47 8.40 1de1A2 MET 65 HA 0.07 0.16 0.91 -0.75 4.52 4.91 1de1A2 MET 65 HB2 0.11 -0.01 0.09 -0.04 2.15 2.29 1de1A2 MET 65 HB3 -0.05 -0.15 0.24 -0.04 2.03 2.03 1de1A2 MET 65 HG2 -0.17 -0.11 -0.07 -0.04 2.63 2.24 1de1A2 MET 65 HG3 0.03 0.18 0.06 -0.04 2.56 2.79 1de1A2 MET 65 HE3 -0.02 0.05 -0.24 -0.04 2.10 1.85 1de1A2 PRO 66 HA 0.13 0.30 0.41 -0.51 4.44 4.76 1de1A2 PRO 66 HB2 0.05 0.07 -0.14 -0.04 2.28 2.22 1de1A2 PRO 66 HB3 0.24 -0.04 -0.17 -0.04 2.02 2.01 1de1A2 PRO 66 HG2 0.03 0.03 0.01 -0.04 2.03 2.05 1de1A2 PRO 66 HG3 0.17 -0.04 0.06 -0.04 2.03 2.18 1de1A2 PRO 66 HD2 0.10 0.02 0.20 -0.04 3.68 3.96 1de1A2 PRO 66 HD3 0.12 0.12 0.49 -0.04 3.65 4.34 1de1A2 GLN 67 H 0.17 0.72 0.38 -0.55 8.47 9.20 1de1A2 GLN 67 HA 0.04 0.15 0.80 -0.75 4.36 4.60 1de1A2 GLN 67 HB2 0.04 0.16 0.29 -0.04 2.15 2.60 1de1A2 GLN 67 HB3 0.09 -0.05 0.22 -0.04 2.02 2.24 1de1A2 GLN 67 HG2 -0.23 -0.02 0.02 -0.04 2.40 2.13 1de1A2 GLN 67 HG3 -0.18 0.10 0.05 -0.04 2.39 2.33 1de1A2 GLN 67 HE21 0.00 -0.12 0.07 -0.04 6.97 6.88 1de1A2 GLN 67 HE22 -0.10 -0.05 0.07 -0.04 7.69 7.56 1de1A2 VAL 68 H -0.11 0.47 0.38 -0.55 8.24 8.43 1de1A2 VAL 68 HA 0.15 0.38 1.07 -0.75 4.13 4.97 1de1A2 VAL 68 HB -0.16 -0.01 0.05 -0.04 2.12 1.96 1de1A2 VAL 68 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 1de1A2 VAL 68 HG23 -0.06 -0.01 -0.13 -0.04 0.95 0.71 1de1A2 PHE 69 H 0.28 0.16 0.38 -0.55 8.34 8.61 1de1A2 PHE 69 HA 0.08 -0.01 0.96 -0.75 4.62 4.89 1de1A2 PHE 69 HB2 0.19 -0.01 0.08 -0.04 3.15 3.38 1de1A2 PHE 69 HB3 0.09 0.06 -0.02 -0.04 3.06 3.15 1de1A2 PHE 69 HD2 0.25 0.05 -0.25 -0.04 7.28 7.29 1de1A2 PHE 69 HE2 -0.36 0.01 -0.18 -0.04 7.38 6.82 1de1A2 PHE 69 HZ -0.34 -0.04 -0.11 -0.04 7.32 6.78 1de1A2 ALA 70 H 0.13 0.84 0.34 -0.55 8.40 9.16 1de1A2 ALA 70 HA -0.35 0.11 0.42 -0.75 4.34 3.76 1de1A2 ALA 70 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 1de1A2 PRO 71 HA -0.14 0.47 0.11 -0.51 4.44 4.36 1de1A2 PRO 71 HB2 -0.13 -0.05 0.17 -0.04 2.28 2.23 1de1A2 PRO 71 HB3 -0.16 0.33 0.09 -0.04 2.02 2.23 1de1A2 PRO 71 HG2 -0.37 0.03 0.05 -0.04 2.03 1.70 1de1A2 PRO 71 HG3 -1.05 0.00 -0.01 -0.04 2.03 0.93 1de1A2 PRO 71 HD2 -0.24 0.09 0.07 -0.04 3.68 3.56 1de1A2 PRO 71 HD3 -0.96 0.06 0.18 -0.04 3.65 2.89 1de1A2 ASP 72 H -0.01 0.97 0.28 -0.55 8.40 9.09 1de1A2 ASP 72 HA 0.01 0.00 0.24 -0.75 4.63 4.12 1de1A2 ASP 72 HB2 -0.01 0.11 -0.29 -0.04 2.71 2.48 1de1A2 ASP 72 HB3 -0.01 -0.01 0.33 -0.04 2.70 2.96 1de1A2 GLY 73 H 0.01 0.07 -0.40 -0.55 8.43 7.57 1de1A2 GLY 73 HA2 0.03 0.23 0.83 -0.51 4.01 4.59 1de1A2 GLY 73 HA3 0.04 -0.06 0.25 -0.51 4.01 3.73 1de1A2 SER 74 H 0.09 0.10 0.18 -0.55 8.46 8.29 1de1A2 SER 74 HA 0.15 0.25 0.63 -0.75 4.49 4.77 1de1A2 SER 74 HB2 0.13 0.03 0.14 -0.04 3.95 4.21 1de1A2 SER 74 HB3 0.09 0.12 0.08 -0.04 3.93 4.18 1de1A2 HIS 75 H 0.29 0.24 0.19 -0.55 8.41 8.59 1de1A2 HIS 75 HA -0.05 0.07 0.66 -0.75 4.63 4.56 1de1A2 HIS 75 HB2 0.29 0.12 0.14 -0.04 3.26 3.77 1de1A2 HIS 75 HB3 0.05 0.02 0.18 -0.04 3.20 3.40 1de1A2 HIS 75 HD2 -1.34 0.30 0.15 -0.04 6.97 6.04 1de1A2 HIS 75 HE1 -0.08 -0.05 -0.06 -0.04 7.75 7.52 1de1A2 ILE 76 H -0.40 0.32 0.27 -0.55 8.25 7.89 1de1A2 ILE 76 HA -0.13 0.18 0.68 -0.75 4.18 4.16 1de1A2 ILE 76 HB -0.30 -0.03 -0.06 -0.04 1.89 1.46 1de1A2 ILE 76 HG12 -0.66 0.05 -0.07 -0.04 1.49 0.76 1de1A2 ILE 76 HG13 -0.15 0.02 -0.05 -0.04 1.21 0.98 1de1A2 ILE 76 HG23 -0.24 -0.00 -0.09 -0.04 0.93 0.55 1de1A2 ILE 76 HD13 -0.08 -0.01 -0.44 -0.04 0.88 0.31 1de1A2 GLY 77 H -0.71 0.23 0.18 -0.55 8.43 7.58 1de1A2 GLY 77 HA2 -0.49 0.05 0.25 -0.51 4.01 3.30 1de1A2 GLY 77 HA3 -0.26 0.15 0.85 -0.51 4.01 4.25 1de1A2 GLY 78 H -0.06 0.08 0.06 -0.55 8.43 7.97 1de1A2 GLY 78 HA2 0.03 0.36 0.66 -0.51 4.01 4.55 1de1A2 GLY 78 HA3 0.06 -0.06 0.37 -0.51 4.01 3.87 1de1A2 PHE 79 H 0.24 0.14 0.13 -0.55 8.34 8.29 1de1A2 PHE 79 HA -0.08 0.20 0.49 -0.75 4.62 4.47 1de1A2 PHE 79 HB2 0.04 0.05 0.14 -0.04 3.15 3.33 1de1A2 PHE 79 HB3 0.07 -0.12 0.23 -0.04 3.06 3.20 1de1A2 PHE 79 HD2 -0.37 -0.02 0.02 -0.04 7.28 6.88 1de1A2 PHE 79 HE2 -0.27 0.06 -0.17 -0.04 7.38 6.96 1de1A2 PHE 79 HZ -0.19 0.08 -0.10 -0.04 7.32 7.07 1de1A2 ASP 80 H 0.13 0.12 0.10 -0.55 8.40 8.20 1de1A2 ASP 80 HA -0.40 0.13 0.38 -0.75 4.63 3.98 1de1A2 ASP 80 HB2 0.03 0.02 0.12 -0.04 2.71 2.84 1de1A2 ASP 80 HB3 0.02 -0.04 0.08 -0.04 2.70 2.73 1de1A2 GLN 81 H -0.03 -0.03 -0.32 -0.55 8.47 7.54 1de1A2 GLN 81 HA -0.06 0.12 0.30 -0.75 4.36 3.97 1de1A2 GLN 81 HB2 -0.03 -0.09 0.07 -0.04 2.15 2.07 1de1A2 GLN 81 HB3 -0.09 -0.04 -0.07 -0.04 2.02 1.78 1de1A2 GLN 81 HG2 -0.09 0.32 0.07 -0.04 2.40 2.66 1de1A2 GLN 81 HG3 -0.05 0.02 0.09 -0.04 2.39 2.41 1de1A2 GLN 81 HE21 -0.02 0.04 0.03 -0.04 6.97 6.97 1de1A2 GLN 81 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 1de1A2 LEU 82 H -0.15 0.16 -0.82 -0.55 8.37 7.02 1de1A2 LEU 82 HA -0.16 0.12 0.47 -0.75 4.35 4.02 1de1A2 LEU 82 HB2 -0.21 0.12 -0.06 -0.04 1.64 1.45 1de1A2 LEU 82 HB3 -0.21 0.08 0.13 -0.04 1.64 1.60 1de1A2 LEU 82 HG -0.55 -0.04 -0.01 -0.04 1.64 1.00 1de1A2 LEU 82 HD13 -0.46 -0.01 -0.10 -0.04 0.93 0.32 1de1A2 LEU 82 HD23 -0.31 -0.02 -0.21 -0.04 0.89 0.32 1de1A2 ARG 83 H -0.28 0.47 -0.03 -0.55 8.46 8.07 1de1A2 ARG 83 HA -0.04 0.00 0.34 -0.75 4.34 3.89 1de1A2 ARG 83 HB2 -0.31 0.10 0.20 -0.04 1.90 1.85 1de1A2 ARG 83 HB3 -0.17 0.00 -0.01 -0.04 1.80 1.59 1de1A2 ARG 83 HG2 -0.26 0.02 0.02 -0.04 1.67 1.40 1de1A2 ARG 83 HG3 -0.70 0.01 -0.02 -0.04 1.67 0.92 1de1A2 ARG 83 HD2 -1.18 -0.07 -0.09 -0.04 3.22 1.84 1de1A2 ARG 83 HD3 -0.47 -0.03 -0.01 -0.04 3.22 2.66 1de1A2 GLU 84 H -0.10 0.27 -0.73 -0.55 8.60 7.50 1de1A2 GLU 84 HA -0.04 0.04 0.37 -0.75 4.29 3.91 1de1A2 GLU 84 HB2 -0.06 -0.04 0.03 -0.04 2.09 1.99 1de1A2 GLU 84 HB3 -0.04 0.15 -0.01 -0.04 1.99 2.04 1de1A2 GLU 84 HG2 -0.04 -0.00 -0.04 -0.04 2.34 2.22 1de1A2 GLU 84 HG3 -0.04 0.02 0.03 -0.04 2.34 2.31 1de1A2 TYR 85 H -0.01 0.21 -0.26 -0.55 8.29 7.69 1de1A2 TYR 85 HA -0.11 0.02 0.37 -0.75 4.56 4.08 1de1A2 TYR 85 HB2 -0.21 -0.04 0.15 -0.04 3.06 2.93 1de1A2 TYR 85 HB3 -0.46 0.08 0.10 -0.04 2.98 2.66 1de1A2 TYR 85 HD2 -0.23 0.04 -0.17 -0.04 7.15 6.75 1de1A2 TYR 85 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.77 1de1A2 PHE 86 H 0.03 0.24 -0.44 -0.55 8.34 7.62 1de1A2 PHE 86 HA 0.10 0.12 0.59 -0.75 4.62 4.68 1de1A2 PHE 86 HB2 -0.07 -0.04 0.12 -0.04 3.15 3.12 1de1A2 PHE 86 HB3 -0.04 -0.03 -0.03 -0.04 3.06 2.92 1de1A2 PHE 86 HD2 -0.04 0.00 -0.09 -0.04 7.28 7.11 1de1A2 PHE 86 HE2 -0.13 -0.02 -0.10 -0.04 7.38 7.09 1de1A2 PHE 86 HZ -0.97 -0.02 -0.10 -0.04 7.32 6.19 1de1A2 LYS 87 H 0.12 0.51 0.12 -0.55 8.42 8.62 1de1A2 LYS 87 HA 0.01 -0.04 0.20 -0.75 4.32 3.74 1de1A2 LYS 87 HB2 0.02 0.27 -0.45 -0.04 1.87 1.66 1de1A2 LYS 87 HB3 0.00 -0.09 0.08 -0.04 1.79 1.74 1de1A2 LYS 87 HG2 -0.02 -0.11 0.01 -0.04 1.46 1.31 1de1A2 LYS 87 HG3 -0.02 0.26 0.01 -0.04 1.46 1.67 1de1A2 LYS 87 HD2 -0.03 0.05 -0.02 -0.04 1.69 1.66 1de1A2 LYS 87 HD3 -0.02 -0.05 0.00 -0.04 1.68 1.58 1de1A2 LYS 87 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1de1A2 LYS 87 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88