============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 6 0.840 10.169 -0.180 -4.840 -99.200 -91.000 TYR 8 0.840 3.383 6.576 -8.447 -99.200 -91.000 TYR 30 0.840 -2.154 6.095 -0.333 -99.200 -91.000 HIS 32 0.900 4.338 -1.032 0.241 -99.200 -91.000 HIS 36 0.900 7.778 -2.502 5.444 -99.200 -91.000 TYR 37 0.840 11.443 2.718 -1.046 -99.200 -91.000 TYR 39 0.840 12.665 10.280 -1.808 -99.200 -91.000 TYR 40 0.840 6.994 7.641 -2.457 -99.200 -91.000 TRP 47 1.040 3.331 8.925 -2.800 -99.200 -91.000 TRP6 47 1.020 2.644 6.788 -1.960 -99.200 -91.000 HIS 53 0.900 -7.541 9.345 -11.735 -99.200 -91.000 TYR 60 0.840 -0.737 -4.483 -12.768 -99.200 -91.000 PHE 61 1.000 -2.391 -2.990 -8.371 -99.200 -91.000 PHE 76 1.000 -10.044 -3.114 1.335 -99.200 -91.000 TRP 77 1.040 -7.793 0.160 -3.847 -99.200 -91.000 TRP6 77 1.020 -5.522 -0.356 -4.332 -99.200 -91.000 PHE 92 1.000 8.036 -10.179 -5.258 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d2wA1 GLU 1 HA 0.07 -0.11 0.13 -0.75 4.29 3.62 2d2wA1 GLU 1 HB2 0.04 -0.02 0.03 -0.04 2.09 2.11 2d2wA1 GLU 1 HB3 0.07 0.15 -0.08 -0.04 1.99 2.08 2d2wA1 GLU 1 HG2 0.10 0.02 -0.03 -0.04 2.34 2.38 2d2wA1 GLU 1 HG3 0.07 -0.06 0.01 -0.04 2.34 2.32 2d2wA1 SER 2 H 0.08 0.19 0.01 -0.55 8.46 8.19 2d2wA1 SER 2 HA 0.15 0.00 0.28 -0.75 4.49 4.17 2d2wA1 SER 2 HB2 -0.13 0.26 0.11 -0.04 3.95 4.16 2d2wA1 SER 2 HB3 0.09 -0.26 -0.55 -0.04 3.93 3.17 2d2wA1 LYS 3 H 0.19 0.13 0.01 -0.55 8.42 8.20 2d2wA1 LYS 3 HA -0.06 0.23 0.74 -0.75 4.32 4.47 2d2wA1 LYS 3 HB2 -0.09 0.04 -0.14 -0.04 1.87 1.64 2d2wA1 LYS 3 HB3 -1.25 -0.06 0.10 -0.04 1.79 0.53 2d2wA1 LYS 3 HG2 -0.58 -0.06 -0.15 -0.04 1.46 0.63 2d2wA1 LYS 3 HG3 -0.24 0.09 -0.16 -0.04 1.46 1.11 2d2wA1 LYS 3 HD2 -0.16 -0.03 -0.03 -0.04 1.69 1.42 2d2wA1 LYS 3 HD3 -0.18 -0.01 -0.05 -0.04 1.68 1.40 2d2wA1 LYS 3 HE2 -0.07 0.06 -0.04 -0.04 2.99 2.90 2d2wA1 LYS 3 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.91 2d2wA1 PRO 4 HA -0.62 0.06 0.51 -0.51 4.44 3.88 2d2wA1 PRO 4 HB2 -0.59 0.08 -0.05 -0.04 2.28 1.68 2d2wA1 PRO 4 HB3 -0.16 -0.03 0.05 -0.04 2.02 1.84 2d2wA1 PRO 4 HG2 -0.15 0.01 0.05 -0.04 2.03 1.90 2d2wA1 PRO 4 HG3 0.18 0.02 0.01 -0.04 2.03 2.20 2d2wA1 PRO 4 HD2 -0.05 0.12 0.07 -0.04 3.68 3.79 2d2wA1 PRO 4 HD3 0.11 0.26 -0.21 -0.04 3.65 3.77 2d2wA1 PRO 5 HA -0.33 0.12 0.49 -0.51 4.44 4.21 2d2wA1 PRO 5 HB2 -0.80 0.02 0.04 -0.04 2.28 1.50 2d2wA1 PRO 5 HB3 -0.42 0.04 0.11 -0.04 2.02 1.70 2d2wA1 PRO 5 HG2 -2.15 0.02 0.12 -0.04 2.03 -0.03 2d2wA1 PRO 5 HG3 -1.33 0.03 0.13 -0.04 2.03 0.82 2d2wA1 PRO 5 HD2 -1.30 0.02 0.30 -0.04 3.68 2.66 2d2wA1 PRO 5 HD3 -1.09 0.51 0.49 -0.04 3.65 3.52 2d2wA1 TYR 6 H -0.68 0.12 -0.03 -0.55 8.29 7.15 2d2wA1 TYR 6 HA -0.19 0.21 0.92 -0.75 4.56 4.75 2d2wA1 TYR 6 HB2 -0.32 -0.05 0.13 -0.04 3.06 2.78 2d2wA1 TYR 6 HB3 -0.14 -0.04 0.02 -0.04 2.98 2.78 2d2wA1 TYR 6 HD2 -0.18 0.09 -0.10 -0.04 7.15 6.92 2d2wA1 TYR 6 HE2 0.11 -0.02 -0.01 -0.04 6.85 6.89 2d2wA1 SER 7 H -0.02 0.20 0.13 -0.55 8.46 8.22 2d2wA1 SER 7 HA -0.21 0.18 0.32 -0.75 4.49 4.02 2d2wA1 SER 7 HB2 0.01 0.01 0.17 -0.04 3.95 4.11 2d2wA1 SER 7 HB3 0.05 -0.18 0.16 -0.04 3.93 3.92 2d2wA1 TYR 8 H 0.00 0.23 0.18 -0.55 8.29 8.15 2d2wA1 TYR 8 HA 0.15 0.20 0.64 -0.75 4.56 4.79 2d2wA1 TYR 8 HB2 0.11 0.02 0.10 -0.04 3.06 3.26 2d2wA1 TYR 8 HB3 0.15 0.04 0.11 -0.04 2.98 3.24 2d2wA1 TYR 8 HD2 0.18 -0.01 0.01 -0.04 7.15 7.29 2d2wA1 TYR 8 HE2 0.18 0.02 -0.02 -0.04 6.85 6.99 2d2wA1 ALA 9 H 0.21 -0.08 -0.39 -0.55 8.40 7.58 2d2wA1 ALA 9 HA 0.66 0.26 0.85 -0.75 4.34 5.35 2d2wA1 ALA 9 HB3 0.37 0.02 0.03 -0.04 1.41 1.80 2d2wA1 GLN 10 H 0.17 -0.11 -0.11 -0.55 8.47 7.87 2d2wA1 GLN 10 HA 0.03 0.22 0.64 -0.75 4.36 4.49 2d2wA1 GLN 10 HB2 -0.05 0.03 -0.04 -0.04 2.15 2.05 2d2wA1 GLN 10 HB3 0.00 -0.14 0.09 -0.04 2.02 1.93 2d2wA1 GLN 10 HG2 -0.13 -0.09 -0.19 -0.04 2.40 1.94 2d2wA1 GLN 10 HG3 -0.17 0.14 -0.84 -0.04 2.39 1.47 2d2wA1 GLN 10 HE21 -0.39 0.35 0.24 -0.04 6.97 7.13 2d2wA1 GLN 10 HE22 -0.52 -0.01 0.12 -0.04 7.69 7.23 2d2wA1 LEU 11 H 0.12 0.21 -0.17 -0.55 8.37 7.98 2d2wA1 LEU 11 HA 0.13 0.11 0.34 -0.75 4.35 4.18 2d2wA1 LEU 11 HB2 0.03 0.09 0.01 -0.04 1.64 1.74 2d2wA1 LEU 11 HB3 0.17 -0.07 0.12 -0.04 1.64 1.82 2d2wA1 LEU 11 HG 0.06 -0.06 -0.19 -0.04 1.64 1.41 2d2wA1 LEU 11 HD13 -0.31 0.00 0.06 -0.04 0.93 0.63 2d2wA1 LEU 11 HD23 0.25 -0.02 -0.07 -0.04 0.89 1.01 2d2wA1 ILE 12 H 0.24 0.05 -0.73 -0.55 8.25 7.27 2d2wA1 ILE 12 HA 0.19 0.04 0.38 -0.75 4.18 4.04 2d2wA1 ILE 12 HB -0.40 0.08 -0.10 -0.04 1.89 1.43 2d2wA1 ILE 12 HG12 0.21 -0.10 -0.10 -0.04 1.49 1.46 2d2wA1 ILE 12 HG13 -0.05 0.26 0.05 -0.04 1.21 1.43 2d2wA1 ILE 12 HG23 -0.14 -0.02 -0.14 -0.04 0.93 0.59 2d2wA1 ILE 12 HD13 0.11 -0.03 -0.01 -0.04 0.88 0.91 2d2wA1 VAL 13 H 0.42 0.21 -0.43 -0.55 8.24 7.90 2d2wA1 VAL 13 HA 0.41 -0.05 0.30 -0.75 4.13 4.04 2d2wA1 VAL 13 HB 0.04 0.18 0.18 -0.04 2.12 2.48 2d2wA1 VAL 13 HG13 -0.06 0.00 -0.20 -0.04 0.97 0.68 2d2wA1 VAL 13 HG23 0.09 0.09 0.09 -0.04 0.95 1.18 2d2wA1 GLN 14 H 0.12 0.39 -0.26 -0.55 8.47 8.17 2d2wA1 GLN 14 HA 0.07 0.05 0.28 -0.75 4.36 4.01 2d2wA1 GLN 14 HB2 0.30 0.07 0.03 -0.04 2.15 2.51 2d2wA1 GLN 14 HB3 0.02 0.00 -0.02 -0.04 2.02 1.98 2d2wA1 GLN 14 HG2 0.13 0.01 -0.07 -0.04 2.40 2.44 2d2wA1 GLN 14 HG3 0.00 -0.11 -0.01 -0.04 2.39 2.23 2d2wA1 GLN 14 HE21 0.18 -0.04 -0.02 -0.04 6.97 7.05 2d2wA1 GLN 14 HE22 -0.45 -0.05 0.01 -0.04 7.69 7.16 2d2wA1 ALA 15 H 0.21 0.17 -0.69 -0.55 8.40 7.55 2d2wA1 ALA 15 HA -0.08 0.05 0.35 -0.75 4.34 3.91 2d2wA1 ALA 15 HB3 0.23 -0.05 0.13 -0.04 1.41 1.67 2d2wA1 ILE 16 H -0.01 0.41 0.00 -0.55 8.25 8.10 2d2wA1 ILE 16 HA -0.20 0.04 0.14 -0.75 4.18 3.41 2d2wA1 ILE 16 HB -0.07 0.24 -0.47 -0.04 1.89 1.54 2d2wA1 ILE 16 HG12 -0.03 0.04 -0.07 -0.04 1.49 1.39 2d2wA1 ILE 16 HG13 0.20 -0.05 -0.00 -0.04 1.21 1.31 2d2wA1 ILE 16 HG23 -0.68 -0.02 -0.28 -0.04 0.93 -0.09 2d2wA1 ILE 16 HD13 0.36 -0.05 -0.27 -0.04 0.88 0.88 2d2wA1 SER 17 H 0.08 0.26 -0.05 -0.55 8.46 8.20 2d2wA1 SER 17 HA 0.04 -0.00 0.36 -0.75 4.49 4.13 2d2wA1 SER 17 HB2 0.07 0.09 -0.08 -0.04 3.95 3.98 2d2wA1 SER 17 HB3 0.06 -0.04 0.03 -0.04 3.93 3.93 2d2wA1 SER 18 H -0.02 0.17 -0.73 -0.55 8.46 7.34 2d2wA1 SER 18 HA -0.02 0.07 0.66 -0.75 4.49 4.45 2d2wA1 SER 18 HB2 -0.14 0.15 0.11 -0.04 3.95 4.03 2d2wA1 SER 18 HB3 -0.09 -0.14 0.11 -0.04 3.93 3.77 2d2wA1 ALA 19 H -0.06 0.15 -0.43 -0.55 8.40 7.51 2d2wA1 ALA 19 HA -0.05 -0.04 0.32 -0.75 4.34 3.82 2d2wA1 ALA 19 HB3 -0.11 -0.03 0.12 -0.04 1.41 1.35 2d2wA1 GLN 20 H -0.05 -0.01 0.08 -0.55 8.47 7.95 2d2wA1 GLN 20 HA -0.01 0.08 0.34 -0.75 4.36 4.02 2d2wA1 GLN 20 HB2 0.01 -0.01 0.16 -0.04 2.15 2.26 2d2wA1 GLN 20 HB3 0.00 0.02 0.15 -0.04 2.02 2.16 2d2wA1 GLN 20 HG2 -0.04 0.06 0.14 -0.04 2.40 2.51 2d2wA1 GLN 20 HG3 0.02 -0.09 0.12 -0.04 2.39 2.40 2d2wA1 GLN 20 HE21 -0.12 0.12 0.17 -0.04 6.97 7.10 2d2wA1 GLN 20 HE22 -0.05 -0.05 0.09 -0.04 7.69 7.63 2d2wA1 ASP 21 H 0.00 -0.06 0.05 -0.55 8.40 7.84 2d2wA1 ASP 21 HA 0.01 0.18 0.58 -0.75 4.63 4.64 2d2wA1 ASP 21 HB2 0.02 -0.21 0.15 -0.04 2.71 2.64 2d2wA1 ASP 21 HB3 0.02 0.06 -0.00 -0.04 2.70 2.74 2d2wA1 ARG 22 H -0.00 -0.17 0.05 -0.55 8.46 7.79 2d2wA1 ARG 22 HA -0.01 0.49 0.06 -0.75 4.34 4.12 2d2wA1 ARG 22 HB2 0.05 -0.14 0.10 -0.04 1.90 1.87 2d2wA1 ARG 22 HB3 0.03 0.30 0.00 -0.04 1.80 2.09 2d2wA1 ARG 22 HG2 0.03 -0.17 -0.35 -0.04 1.67 1.14 2d2wA1 ARG 22 HG3 0.05 -0.04 -0.18 -0.04 1.67 1.45 2d2wA1 ARG 22 HD2 0.04 0.01 -0.07 -0.04 3.22 3.16 2d2wA1 ARG 22 HD3 0.03 0.11 -0.15 -0.04 3.22 3.16 2d2wA1 GLN 23 H -0.08 0.04 0.13 -0.55 8.47 8.02 2d2wA1 GLN 23 HA -0.24 0.14 1.02 -0.75 4.36 4.51 2d2wA1 GLN 23 HB2 0.08 0.15 -0.01 -0.04 2.15 2.33 2d2wA1 GLN 23 HB3 0.08 0.03 -0.17 -0.04 2.02 1.91 2d2wA1 GLN 23 HG2 0.03 -0.21 0.09 -0.04 2.40 2.27 2d2wA1 GLN 23 HG3 0.26 -0.00 -0.19 -0.04 2.39 2.41 2d2wA1 GLN 23 HE21 0.15 0.00 -0.09 -0.04 6.97 6.99 2d2wA1 GLN 23 HE22 0.08 -0.03 -0.14 -0.04 7.69 7.56 2d2wA1 LEU 24 H -1.18 0.68 0.34 -0.55 8.37 7.66 2d2wA1 LEU 24 HA -0.89 0.11 0.73 -0.75 4.35 3.55 2d2wA1 LEU 24 HB2 -1.03 -0.03 -0.11 -0.04 1.64 0.43 2d2wA1 LEU 24 HB3 -0.65 -0.07 0.02 -0.04 1.64 0.90 2d2wA1 LEU 24 HG -0.38 0.13 -0.51 -0.04 1.64 0.84 2d2wA1 LEU 24 HD13 -0.20 0.05 -0.53 -0.04 0.93 0.20 2d2wA1 LEU 24 HD23 -0.26 0.01 0.11 -0.04 0.89 0.71 2d2wA1 THR 25 H -0.60 0.14 0.10 -0.55 8.28 7.37 2d2wA1 THR 25 HA -0.10 0.15 0.61 -0.75 4.39 4.30 2d2wA1 THR 25 HB 0.26 0.10 0.14 -0.04 4.32 4.79 2d2wA1 THR 25 HG23 0.08 0.03 0.02 -0.04 1.22 1.31 2d2wA1 LEU 26 H 0.18 0.23 0.19 -0.55 8.37 8.42 2d2wA1 LEU 26 HA 0.53 0.09 0.37 -0.75 4.35 4.59 2d2wA1 LEU 26 HB2 0.21 0.03 0.20 -0.04 1.64 2.04 2d2wA1 LEU 26 HB3 0.18 0.04 -0.01 -0.04 1.64 1.80 2d2wA1 LEU 26 HG 0.29 0.03 0.09 -0.04 1.64 2.01 2d2wA1 LEU 26 HD13 0.10 0.02 0.04 -0.04 0.93 1.05 2d2wA1 LEU 26 HD23 0.21 -0.01 0.04 -0.04 0.89 1.10 2d2wA1 SER 27 H 0.03 0.05 -0.45 -0.55 8.46 7.55 2d2wA1 SER 27 HA -0.01 0.15 0.72 -0.75 4.49 4.60 2d2wA1 SER 27 HB2 0.07 0.01 0.10 -0.04 3.95 4.08 2d2wA1 SER 27 HB3 0.14 0.04 0.17 -0.04 3.93 4.24 2d2wA1 GLY 28 H -0.33 0.40 -0.45 -0.55 8.43 7.51 2d2wA1 GLY 28 HA2 -0.10 0.24 0.84 -0.51 4.01 4.49 2d2wA1 GLY 28 HA3 -0.26 0.03 0.29 -0.51 4.01 3.55 2d2wA1 ILE 29 H -0.26 0.20 0.06 -0.55 8.25 7.70 2d2wA1 ILE 29 HA 0.21 0.11 0.36 -0.75 4.18 4.11 2d2wA1 ILE 29 HB 0.07 0.03 0.11 -0.04 1.89 2.06 2d2wA1 ILE 29 HG12 0.37 -0.03 -0.02 -0.04 1.49 1.77 2d2wA1 ILE 29 HG13 0.29 0.05 0.05 -0.04 1.21 1.56 2d2wA1 ILE 29 HG23 -0.28 -0.03 -0.08 -0.04 0.93 0.50 2d2wA1 ILE 29 HD13 0.41 -0.01 -0.11 -0.04 0.88 1.13 2d2wA1 TYR 30 H -0.50 0.05 -0.50 -0.55 8.29 6.79 2d2wA1 TYR 30 HA 0.51 0.08 0.41 -0.75 4.56 4.80 2d2wA1 TYR 30 HB2 0.04 0.03 -0.05 -0.04 3.06 3.04 2d2wA1 TYR 30 HB3 -0.01 0.07 0.00 -0.04 2.98 3.00 2d2wA1 TYR 30 HD2 -0.17 -0.01 -0.07 -0.04 7.15 6.86 2d2wA1 TYR 30 HE2 -0.17 -0.04 -0.02 -0.04 6.85 6.58 2d2wA1 ALA 31 H 0.17 0.14 -0.40 -0.55 8.40 7.76 2d2wA1 ALA 31 HA 0.19 0.08 0.34 -0.75 4.34 4.19 2d2wA1 ALA 31 HB3 0.10 0.02 0.07 -0.04 1.41 1.57 2d2wA1 HIS 32 H 0.31 0.07 -0.87 -0.55 8.41 7.37 2d2wA1 HIS 32 HA 0.22 0.10 0.45 -0.75 4.63 4.64 2d2wA1 HIS 32 HB2 0.11 0.03 0.02 -0.04 3.26 3.38 2d2wA1 HIS 32 HB3 0.19 0.11 0.30 -0.04 3.20 3.76 2d2wA1 HIS 32 HD2 0.28 -0.08 -0.74 -0.04 6.97 6.39 2d2wA1 HIS 32 HE1 0.11 0.03 -0.07 -0.04 7.75 7.78 2d2wA1 ILE 33 H -0.09 0.33 0.15 -0.55 8.25 8.08 2d2wA1 ILE 33 HA 0.10 -0.06 0.42 -0.75 4.18 3.89 2d2wA1 ILE 33 HB -0.49 -0.01 0.16 -0.04 1.89 1.51 2d2wA1 ILE 33 HG12 -0.20 0.03 -0.06 -0.04 1.49 1.21 2d2wA1 ILE 33 HG13 -0.47 -0.02 0.10 -0.04 1.21 0.78 2d2wA1 ILE 33 HG23 0.11 0.04 0.02 -0.04 0.93 1.05 2d2wA1 ILE 33 HD13 -1.55 -0.01 0.03 -0.04 0.88 -0.70 2d2wA1 THR 34 H 0.37 0.24 -0.21 -0.55 8.28 8.14 2d2wA1 THR 34 HA 0.29 0.27 0.32 -0.75 4.39 4.52 2d2wA1 THR 34 HB 0.23 -0.08 0.12 -0.04 4.32 4.55 2d2wA1 THR 34 HG23 0.50 -0.11 0.11 -0.04 1.22 1.67 2d2wA1 LYS 35 H 0.24 0.18 -0.85 -0.55 8.42 7.44 2d2wA1 LYS 35 HA 0.05 0.01 0.53 -0.75 4.32 4.16 2d2wA1 LYS 35 HB2 0.09 0.14 0.18 -0.04 1.87 2.25 2d2wA1 LYS 35 HB3 0.09 -0.01 0.29 -0.04 1.79 2.12 2d2wA1 LYS 35 HG2 -0.35 -0.03 -0.20 -0.04 1.46 0.84 2d2wA1 LYS 35 HG3 -0.06 -0.06 0.01 -0.04 1.46 1.31 2d2wA1 LYS 35 HD2 0.01 0.09 0.05 -0.04 1.69 1.80 2d2wA1 LYS 35 HD3 -0.17 -0.06 -0.02 -0.04 1.68 1.39 2d2wA1 LYS 35 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 2d2wA1 LYS 35 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 2d2wA1 HIS 36 H 0.29 0.41 0.12 -0.55 8.41 8.69 2d2wA1 HIS 36 HA 0.08 0.03 0.45 -0.75 4.63 4.43 2d2wA1 HIS 36 HB2 0.28 -0.07 0.08 -0.04 3.26 3.52 2d2wA1 HIS 36 HB3 0.12 -0.05 0.00 -0.04 3.20 3.23 2d2wA1 HIS 36 HD2 0.21 0.10 0.06 -0.04 6.97 7.30 2d2wA1 HIS 36 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.69 2d2wA1 TYR 37 H 0.36 0.11 0.06 -0.55 8.29 8.28 2d2wA1 TYR 37 HA 0.05 0.04 0.59 -0.75 4.56 4.48 2d2wA1 TYR 37 HB2 -0.07 -0.09 0.23 -0.04 3.06 3.10 2d2wA1 TYR 37 HB3 -0.09 -0.19 -0.00 -0.04 2.98 2.65 2d2wA1 TYR 37 HD2 -0.05 -0.11 0.02 -0.04 7.15 6.97 2d2wA1 TYR 37 HE2 -0.18 0.02 0.03 -0.04 6.85 6.68 2d2wA1 PRO 38 HA 0.09 0.25 0.35 -0.51 4.44 4.62 2d2wA1 PRO 38 HB2 0.02 -0.04 -0.03 -0.04 2.28 2.19 2d2wA1 PRO 38 HB3 0.01 0.09 0.07 -0.04 2.02 2.15 2d2wA1 PRO 38 HG2 -0.03 -0.05 0.09 -0.04 2.03 1.99 2d2wA1 PRO 38 HG3 -0.06 0.07 0.10 -0.04 2.03 2.10 2d2wA1 PRO 38 HD2 -0.35 -0.06 0.27 -0.04 3.68 3.50 2d2wA1 PRO 38 HD3 -0.17 0.49 0.40 -0.04 3.65 4.33 2d2wA1 TYR 39 H 0.29 0.15 -0.09 -0.55 8.29 8.09 2d2wA1 TYR 39 HA 0.11 0.05 0.45 -0.75 4.56 4.41 2d2wA1 TYR 39 HB2 0.14 0.02 0.13 -0.04 3.06 3.30 2d2wA1 TYR 39 HB3 0.18 0.02 0.05 -0.04 2.98 3.19 2d2wA1 TYR 39 HD2 0.18 0.00 -0.18 -0.04 7.15 7.11 2d2wA1 TYR 39 HE2 0.06 -0.06 0.01 -0.04 6.85 6.82 2d2wA1 TYR 40 H 0.44 0.14 -0.47 -0.55 8.29 7.85 2d2wA1 TYR 40 HA 0.17 0.11 0.49 -0.75 4.56 4.58 2d2wA1 TYR 40 HB2 -0.05 0.06 -0.10 -0.04 3.06 2.93 2d2wA1 TYR 40 HB3 0.08 -0.02 0.05 -0.04 2.98 3.05 2d2wA1 TYR 40 HD2 -0.96 -0.05 -0.23 -0.04 7.15 5.87 2d2wA1 TYR 40 HE2 -1.25 -0.05 -0.20 -0.04 6.85 5.31 2d2wA1 ARG 41 H 0.16 0.24 -0.52 -0.55 8.46 7.79 2d2wA1 ARG 41 HA 0.16 0.21 0.87 -0.75 4.34 4.82 2d2wA1 ARG 41 HB2 0.12 0.17 -0.09 -0.04 1.90 2.07 2d2wA1 ARG 41 HB3 0.06 -0.05 0.05 -0.04 1.80 1.82 2d2wA1 ARG 41 HG2 0.06 -0.11 -0.07 -0.04 1.67 1.51 2d2wA1 ARG 41 HG3 0.09 0.07 0.09 -0.04 1.67 1.88 2d2wA1 ARG 41 HD2 0.06 0.18 0.03 -0.04 3.22 3.44 2d2wA1 ARG 41 HD3 0.04 -0.04 0.01 -0.04 3.22 3.19 2d2wA1 THR 42 H 0.04 0.12 0.16 -0.55 8.28 8.05 2d2wA1 THR 42 HA 0.02 0.22 0.85 -0.75 4.39 4.73 2d2wA1 THR 42 HB -0.01 -0.01 0.11 -0.04 4.32 4.37 2d2wA1 THR 42 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.16 2d2wA1 ALA 43 H 0.04 0.13 0.06 -0.55 8.40 8.08 2d2wA1 ALA 43 HA 0.03 0.17 0.92 -0.75 4.34 4.70 2d2wA1 ALA 43 HB3 0.08 0.03 0.14 -0.04 1.41 1.62 2d2wA1 ASP 44 H 0.03 0.29 -0.13 -0.55 8.40 8.04 2d2wA1 ASP 44 HA 0.33 0.16 0.76 -0.75 4.63 5.13 2d2wA1 ASP 44 HB2 -0.01 -0.06 0.06 -0.04 2.71 2.65 2d2wA1 ASP 44 HB3 0.23 0.13 -0.34 -0.04 2.70 2.68 2d2wA1 LYS 45 H -0.00 0.13 -0.06 -0.55 8.42 7.93 2d2wA1 LYS 45 HA -0.12 0.14 0.59 -0.75 4.32 4.16 2d2wA1 LYS 45 HB2 -0.04 0.00 0.11 -0.04 1.87 1.91 2d2wA1 LYS 45 HB3 -0.02 0.06 0.18 -0.04 1.79 1.96 2d2wA1 LYS 45 HG2 -0.07 0.00 0.08 -0.04 1.46 1.44 2d2wA1 LYS 45 HG3 -0.06 0.01 0.05 -0.04 1.46 1.42 2d2wA1 LYS 45 HD2 -0.03 0.01 0.05 -0.04 1.69 1.69 2d2wA1 LYS 45 HD3 -0.03 0.02 0.10 -0.04 1.68 1.73 2d2wA1 LYS 45 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.92 2d2wA1 LYS 45 HE3 -0.03 0.01 0.03 -0.04 2.99 2.96 2d2wA1 GLY 46 H -0.12 0.18 -0.79 -0.55 8.43 7.16 2d2wA1 GLY 46 HA2 -0.04 0.19 0.57 -0.51 4.01 4.22 2d2wA1 GLY 46 HA3 0.05 0.15 0.13 -0.51 4.01 3.82 2d2wA1 TRP 47 H 0.39 0.28 -0.05 -0.55 7.97 8.04 2d2wA1 TRP 47 HA -0.30 0.08 0.39 -0.75 4.62 4.03 2d2wA1 TRP 47 HB2 -0.23 -0.02 0.08 -0.04 3.23 3.01 2d2wA1 TRP 47 HB3 0.15 0.16 0.08 -0.04 3.23 3.57 2d2wA1 TRP 47 HD1 -0.36 -0.05 -0.03 -0.04 7.22 6.74 2d2wA1 TRP 47 HE1 -0.50 0.05 0.06 -0.04 10.20 9.77 2d2wA1 TRP 47 HE3 0.28 -0.05 -0.08 -0.04 7.59 7.69 2d2wA1 TRP 47 HZ2 0.17 0.14 0.00 -0.04 7.44 7.72 2d2wA1 TRP 47 HZ3 0.39 -0.05 -0.15 -0.04 7.13 7.28 2d2wA1 TRP 47 HH2 0.41 0.08 -0.09 -0.04 7.19 7.55 2d2wA1 GLN 48 H -0.70 0.01 -0.60 -0.55 8.47 6.63 2d2wA1 GLN 48 HA -1.57 0.04 0.35 -0.75 4.36 2.43 2d2wA1 GLN 48 HB2 -0.63 0.33 0.20 -0.04 2.15 2.00 2d2wA1 GLN 48 HB3 -0.44 -0.05 0.06 -0.04 2.02 1.55 2d2wA1 GLN 48 HG2 -0.47 0.04 -0.00 -0.04 2.40 1.93 2d2wA1 GLN 48 HG3 -0.69 -0.04 -0.06 -0.04 2.39 1.56 2d2wA1 GLN 48 HE21 -1.25 -0.03 0.01 -0.04 6.97 5.65 2d2wA1 GLN 48 HE22 -1.03 -0.01 -0.00 -0.04 7.69 6.61 2d2wA1 ASN 49 H -0.30 0.26 -0.15 -0.55 8.53 7.80 2d2wA1 ASN 49 HA -0.14 0.03 0.47 -0.75 4.76 4.37 2d2wA1 ASN 49 HB2 -0.08 0.00 0.04 -0.04 2.88 2.79 2d2wA1 ASN 49 HB3 -0.12 0.01 0.06 -0.04 2.79 2.70 2d2wA1 ASN 49 HD21 -0.15 -0.07 -0.00 -0.04 7.03 6.77 2d2wA1 ASN 49 HD22 -0.11 0.09 0.01 -0.04 7.74 7.69 2d2wA1 SER 50 H -0.23 0.14 -0.64 -0.55 8.46 7.18 2d2wA1 SER 50 HA -0.13 0.05 0.39 -0.75 4.49 4.04 2d2wA1 SER 50 HB2 -0.48 -0.03 0.07 -0.04 3.95 3.47 2d2wA1 SER 50 HB3 -0.24 0.03 0.09 -0.04 3.93 3.78 2d2wA1 ILE 51 H -0.12 0.59 -0.15 -0.55 8.25 8.02 2d2wA1 ILE 51 HA 0.01 0.06 0.55 -0.75 4.18 4.04 2d2wA1 ILE 51 HB 0.31 0.18 0.22 -0.04 1.89 2.56 2d2wA1 ILE 51 HG12 0.70 0.06 0.00 -0.04 1.49 2.22 2d2wA1 ILE 51 HG13 0.55 -0.07 -0.01 -0.04 1.21 1.63 2d2wA1 ILE 51 HG23 0.07 -0.01 -0.14 -0.04 0.93 0.81 2d2wA1 ILE 51 HD13 0.31 -0.02 -0.01 -0.04 0.88 1.12 2d2wA1 ARG 52 H 0.02 0.32 0.00 -0.55 8.46 8.25 2d2wA1 ARG 52 HA -0.14 0.00 0.36 -0.75 4.34 3.81 2d2wA1 ARG 52 HB2 0.01 0.03 0.18 -0.04 1.90 2.08 2d2wA1 ARG 52 HB3 -0.02 0.07 0.06 -0.04 1.80 1.87 2d2wA1 ARG 52 HG2 0.00 -0.05 0.09 -0.04 1.67 1.68 2d2wA1 ARG 52 HG3 0.02 -0.01 0.03 -0.04 1.67 1.68 2d2wA1 ARG 52 HD2 -0.03 0.02 -0.09 -0.04 3.22 3.08 2d2wA1 ARG 52 HD3 -0.11 0.02 -0.16 -0.04 3.22 2.93 2d2wA1 HIS 53 H 0.01 0.46 -0.35 -0.55 8.41 7.99 2d2wA1 HIS 53 HA -0.10 0.06 0.50 -0.75 4.63 4.33 2d2wA1 HIS 53 HB2 -0.08 0.10 0.11 -0.04 3.26 3.35 2d2wA1 HIS 53 HB3 -0.07 0.03 -0.02 -0.04 3.20 3.09 2d2wA1 HIS 53 HD2 -0.04 -0.03 0.02 -0.04 6.97 6.88 2d2wA1 HIS 53 HE1 -0.03 -0.00 -0.00 -0.04 7.75 7.67 2d2wA1 ASN 54 H -0.06 0.33 -0.31 -0.55 8.53 7.94 2d2wA1 ASN 54 HA 0.01 -0.01 0.53 -0.75 4.76 4.54 2d2wA1 ASN 54 HB2 -0.02 0.16 0.42 -0.04 2.88 3.39 2d2wA1 ASN 54 HB3 0.01 -0.02 0.04 -0.04 2.79 2.77 2d2wA1 ASN 54 HD21 -0.09 0.16 -0.10 -0.04 7.03 6.96 2d2wA1 ASN 54 HD22 0.22 -0.12 0.00 -0.04 7.74 7.80 2d2wA1 LEU 55 H -0.37 0.62 -0.10 -0.55 8.37 7.98 2d2wA1 LEU 55 HA -0.24 -0.01 0.40 -0.75 4.35 3.75 2d2wA1 LEU 55 HB2 -1.08 0.12 0.02 -0.04 1.64 0.66 2d2wA1 LEU 55 HB3 -1.10 -0.03 0.01 -0.04 1.64 0.47 2d2wA1 LEU 55 HG -5.43 -0.05 -0.05 -0.04 1.64 -3.94 2d2wA1 LEU 55 HD13 -0.75 -0.02 -0.09 -0.04 0.93 0.02 2d2wA1 LEU 55 HD23 -0.68 -0.03 -0.05 -0.04 0.89 0.10 2d2wA1 SER 56 H -0.22 0.17 -0.98 -0.55 8.46 6.88 2d2wA1 SER 56 HA -0.16 0.11 0.67 -0.75 4.49 4.35 2d2wA1 SER 56 HB2 -0.28 -0.04 0.05 -0.04 3.95 3.65 2d2wA1 SER 56 HB3 -0.34 0.20 0.19 -0.04 3.93 3.94 2d2wA1 LEU 57 H -0.09 0.26 0.08 -0.55 8.37 8.08 2d2wA1 LEU 57 HA -0.05 0.17 0.69 -0.75 4.35 4.40 2d2wA1 LEU 57 HB2 -0.01 -0.05 0.10 -0.04 1.64 1.63 2d2wA1 LEU 57 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.65 2d2wA1 LEU 57 HG 0.02 0.13 0.18 -0.04 1.64 1.93 2d2wA1 LEU 57 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2d2wA1 LEU 57 HD23 0.07 -0.03 -0.00 -0.04 0.89 0.89 2d2wA1 ASN 58 H -0.06 0.20 -0.30 -0.55 8.53 7.82 2d2wA1 ASN 58 HA -0.16 -0.07 0.43 -0.75 4.76 4.20 2d2wA1 ASN 58 HB2 0.10 0.18 0.15 -0.04 2.88 3.27 2d2wA1 ASN 58 HB3 -0.13 -0.33 0.04 -0.04 2.79 2.33 2d2wA1 ASN 58 HD21 0.04 0.18 0.09 -0.04 7.03 7.30 2d2wA1 ASN 58 HD22 0.16 -0.14 -0.07 -0.04 7.74 7.65 2d2wA1 ARG 59 H -0.68 -0.01 0.21 -0.55 8.46 7.43 2d2wA1 ARG 59 HA -0.17 0.26 0.66 -0.75 4.34 4.34 2d2wA1 ARG 59 HB2 -0.16 0.06 0.10 -0.04 1.90 1.85 2d2wA1 ARG 59 HB3 -0.35 -0.11 0.13 -0.04 1.80 1.43 2d2wA1 ARG 59 HG2 -0.00 -0.06 -0.06 -0.04 1.67 1.51 2d2wA1 ARG 59 HG3 -0.06 0.05 0.07 -0.04 1.67 1.68 2d2wA1 ARG 59 HD2 -0.05 0.07 0.05 -0.04 3.22 3.25 2d2wA1 ARG 59 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 2d2wA1 TYR 60 H -1.45 -0.08 0.07 -0.55 8.29 6.28 2d2wA1 TYR 60 HA -0.14 0.18 0.80 -0.75 4.56 4.64 2d2wA1 TYR 60 HB2 -0.64 -0.03 -0.02 -0.04 3.06 2.33 2d2wA1 TYR 60 HB3 -0.25 -0.02 0.06 -0.04 2.98 2.73 2d2wA1 TYR 60 HD2 -1.14 0.05 0.01 -0.04 7.15 6.02 2d2wA1 TYR 60 HE2 -0.00 0.04 0.05 -0.04 6.85 6.90 2d2wA1 PHE 61 H -0.50 -0.11 -0.01 -0.55 8.34 7.16 2d2wA1 PHE 61 HA 0.24 0.22 0.81 -0.75 4.62 5.13 2d2wA1 PHE 61 HB2 -0.05 -0.00 0.06 -0.04 3.15 3.11 2d2wA1 PHE 61 HB3 0.27 0.08 0.13 -0.04 3.06 3.50 2d2wA1 PHE 61 HD2 0.20 0.12 -0.15 -0.04 7.28 7.41 2d2wA1 PHE 61 HE2 0.31 -0.03 -0.00 -0.04 7.38 7.61 2d2wA1 PHE 61 HZ 0.23 -0.01 -0.00 -0.04 7.32 7.50 2d2wA1 ILE 62 H 0.42 0.42 0.30 -0.55 8.25 8.84 2d2wA1 ILE 62 HA 0.10 0.20 0.63 -0.75 4.18 4.35 2d2wA1 ILE 62 HB 0.09 -0.04 0.05 -0.04 1.89 1.96 2d2wA1 ILE 62 HG12 0.16 0.02 -0.27 -0.04 1.49 1.36 2d2wA1 ILE 62 HG13 0.20 -0.03 -0.14 -0.04 1.21 1.20 2d2wA1 ILE 62 HG23 0.06 0.06 -0.36 -0.04 0.93 0.65 2d2wA1 ILE 62 HD13 0.09 -0.01 -0.07 -0.04 0.88 0.85 2d2wA1 LYS 63 H 0.10 0.12 0.13 -0.55 8.42 8.22 2d2wA1 LYS 63 HA 0.34 0.00 0.54 -0.75 4.32 4.45 2d2wA1 LYS 63 HB2 0.08 -0.02 0.10 -0.04 1.87 1.99 2d2wA1 LYS 63 HB3 0.12 0.09 0.10 -0.04 1.79 2.05 2d2wA1 LYS 63 HG2 0.17 -0.04 -0.03 -0.04 1.46 1.52 2d2wA1 LYS 63 HG3 0.02 0.04 0.00 -0.04 1.46 1.48 2d2wA1 LYS 63 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 2d2wA1 LYS 63 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 2d2wA1 LYS 63 HE2 0.08 0.03 0.02 -0.04 2.99 3.08 2d2wA1 LYS 63 HE3 0.16 -0.01 0.10 -0.04 2.99 3.20 2d2wA1 VAL 64 H 0.20 0.21 0.33 -0.55 8.24 8.43 2d2wA1 VAL 64 HA 0.12 0.12 0.77 -0.75 4.13 4.38 2d2wA1 VAL 64 HB 0.09 -0.01 0.28 -0.04 2.12 2.43 2d2wA1 VAL 64 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.82 2d2wA1 VAL 64 HG23 0.18 -0.11 -0.29 -0.04 0.95 0.69 2d2wA1 PRO 65 HA 0.03 0.08 0.44 -0.51 4.44 4.48 2d2wA1 PRO 65 HB2 0.02 -0.06 0.02 -0.04 2.28 2.22 2d2wA1 PRO 65 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 2d2wA1 PRO 65 HG2 0.03 0.00 0.06 -0.04 2.03 2.08 2d2wA1 PRO 65 HG3 0.04 0.06 0.06 -0.04 2.03 2.15 2d2wA1 PRO 65 HD2 0.05 0.04 0.22 -0.04 3.68 3.95 2d2wA1 PRO 65 HD3 0.07 0.29 0.25 -0.04 3.65 4.22 2d2wA1 ARG 66 H 0.01 0.08 0.07 -0.55 8.46 8.08 2d2wA1 ARG 66 HA -0.00 0.21 0.44 -0.75 4.34 4.23 2d2wA1 ARG 66 HB2 -0.01 0.13 -0.29 -0.04 1.90 1.69 2d2wA1 ARG 66 HB3 0.00 -0.03 0.03 -0.04 1.80 1.76 2d2wA1 ARG 66 HG2 -0.01 0.01 0.06 -0.04 1.67 1.69 2d2wA1 ARG 66 HG3 -0.02 0.05 0.03 -0.04 1.67 1.68 2d2wA1 ARG 66 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2d2wA1 ARG 66 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2d2wA1 SER 67 H 0.01 0.08 0.09 -0.55 8.46 8.09 2d2wA1 SER 67 HA 0.00 0.15 0.63 -0.75 4.49 4.52 2d2wA1 SER 67 HB2 0.00 0.04 0.09 -0.04 3.95 4.05 2d2wA1 SER 67 HB3 0.01 -0.05 0.14 -0.04 3.93 3.98 2d2wA1 GLN 68 H 0.00 0.01 -0.04 -0.55 8.47 7.90 2d2wA1 GLN 68 HA -0.00 0.21 0.74 -0.75 4.36 4.56 2d2wA1 GLN 68 HB2 0.00 -0.09 -0.02 -0.04 2.15 2.00 2d2wA1 GLN 68 HB3 0.00 0.00 0.03 -0.04 2.02 2.01 2d2wA1 GLN 68 HG2 -0.00 0.03 0.09 -0.04 2.40 2.47 2d2wA1 GLN 68 HG3 0.00 0.09 -0.11 -0.04 2.39 2.33 2d2wA1 GLN 68 HE21 0.00 -0.04 -0.05 -0.04 6.97 6.85 2d2wA1 GLN 68 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 2d2wA1 GLU 69 H 0.00 0.01 0.10 -0.55 8.60 8.16 2d2wA1 GLU 69 HA -0.01 0.23 0.75 -0.75 4.29 4.50 2d2wA1 GLU 69 HB2 0.00 -0.02 0.05 -0.04 2.09 2.08 2d2wA1 GLU 69 HB3 -0.00 -0.00 0.19 -0.04 1.99 2.14 2d2wA1 GLU 69 HG2 -0.00 -0.07 -0.19 -0.04 2.34 2.03 2d2wA1 GLU 69 HG3 0.00 0.00 0.00 -0.04 2.34 2.30 2d2wA1 GLU 70 H -0.01 0.20 0.18 -0.55 8.60 8.43 2d2wA1 GLU 70 HA -0.01 0.22 0.81 -0.75 4.29 4.55 2d2wA1 GLU 70 HB2 -0.02 -0.00 0.02 -0.04 2.09 2.05 2d2wA1 GLU 70 HB3 -0.03 -0.14 0.01 -0.04 1.99 1.79 2d2wA1 GLU 70 HG2 -0.02 0.15 0.09 -0.04 2.34 2.52 2d2wA1 GLU 70 HG3 -0.03 -0.01 -0.20 -0.04 2.34 2.06 2d2wA1 PRO 71 HA 0.01 0.11 0.49 -0.51 4.44 4.54 2d2wA1 PRO 71 HB2 0.03 0.02 -0.03 -0.04 2.28 2.25 2d2wA1 PRO 71 HB3 0.02 0.03 0.07 -0.04 2.02 2.11 2d2wA1 PRO 71 HG2 0.02 -0.02 0.00 -0.04 2.03 1.99 2d2wA1 PRO 71 HG3 0.03 0.08 0.06 -0.04 2.03 2.16 2d2wA1 PRO 71 HD2 -0.02 0.11 0.19 -0.04 3.68 3.92 2d2wA1 PRO 71 HD3 0.00 0.21 0.19 -0.04 3.65 4.01 2d2wA1 GLY 72 H -0.01 0.10 -0.22 -0.55 8.43 7.76 2d2wA1 GLY 72 HA2 -0.00 0.15 0.39 -0.51 4.01 4.05 2d2wA1 GLY 72 HA3 0.00 -0.05 0.32 -0.51 4.01 3.77 2d2wA1 LYS 73 H -0.01 0.15 -0.03 -0.55 8.42 7.97 2d2wA1 LYS 73 HA -0.05 0.22 0.82 -0.75 4.32 4.55 2d2wA1 LYS 73 HB2 -0.02 0.05 -0.12 -0.04 1.87 1.75 2d2wA1 LYS 73 HB3 -0.01 -0.02 0.16 -0.04 1.79 1.87 2d2wA1 LYS 73 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.36 2d2wA1 LYS 73 HG3 -0.03 0.04 0.03 -0.04 1.46 1.46 2d2wA1 LYS 73 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 2d2wA1 LYS 73 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 2d2wA1 LYS 73 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.94 2d2wA1 LYS 73 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2d2wA1 GLY 74 H -0.14 0.29 -0.01 -0.55 8.43 8.03 2d2wA1 GLY 74 HA2 -0.32 0.14 0.54 -0.51 4.01 3.86 2d2wA1 GLY 74 HA3 -0.47 -0.01 0.20 -0.51 4.01 3.22 2d2wA1 SER 75 H -1.16 0.14 -0.03 -0.55 8.46 6.85 2d2wA1 SER 75 HA -0.31 0.22 0.77 -0.75 4.49 4.42 2d2wA1 SER 75 HB2 -0.19 -0.05 0.15 -0.04 3.95 3.82 2d2wA1 SER 75 HB3 -0.11 0.05 0.09 -0.04 3.93 3.91 2d2wA1 PHE 76 H -0.25 0.22 -0.06 -0.55 8.34 7.70 2d2wA1 PHE 76 HA 0.12 0.08 0.47 -0.75 4.62 4.54 2d2wA1 PHE 76 HB2 -0.16 -0.02 0.36 -0.04 3.15 3.29 2d2wA1 PHE 76 HB3 -0.01 0.06 0.23 -0.04 3.06 3.31 2d2wA1 PHE 76 HD2 -0.10 0.07 -0.24 -0.04 7.28 6.97 2d2wA1 PHE 76 HE2 -0.09 0.04 -0.16 -0.04 7.38 7.12 2d2wA1 PHE 76 HZ -0.09 0.06 -0.18 -0.04 7.32 7.07 2d2wA1 TRP 77 H -0.24 0.34 0.25 -0.55 7.97 7.77 2d2wA1 TRP 77 HA 0.18 0.23 0.90 -0.75 4.62 5.17 2d2wA1 TRP 77 HB2 0.08 0.20 0.08 -0.04 3.23 3.55 2d2wA1 TRP 77 HB3 0.08 -0.09 -0.11 -0.04 3.23 3.07 2d2wA1 TRP 77 HD1 0.06 -0.09 -0.05 -0.04 7.22 7.11 2d2wA1 TRP 77 HE1 -0.08 -0.12 -0.16 -0.04 10.20 9.80 2d2wA1 TRP 77 HE3 0.03 0.23 -0.05 -0.04 7.59 7.76 2d2wA1 TRP 77 HZ2 -0.24 -0.04 -0.07 -0.04 7.44 7.06 2d2wA1 TRP 77 HZ3 -0.74 -0.02 -0.15 -0.04 7.13 6.18 2d2wA1 TRP 77 HH2 -0.33 -0.07 -0.06 -0.04 7.19 6.69 2d2wA1 ARG 78 H 0.52 0.64 0.34 -0.55 8.46 9.41 2d2wA1 ARG 78 HA -0.10 -0.04 0.67 -0.75 4.34 4.12 2d2wA1 ARG 78 HB2 0.09 0.30 0.27 -0.04 1.90 2.51 2d2wA1 ARG 78 HB3 0.07 -0.10 -0.16 -0.04 1.80 1.57 2d2wA1 ARG 78 HG2 0.23 0.01 -0.11 -0.04 1.67 1.77 2d2wA1 ARG 78 HG3 0.16 0.31 -0.09 -0.04 1.67 2.00 2d2wA1 ARG 78 HD2 0.12 -0.09 -0.18 -0.04 3.22 3.03 2d2wA1 ARG 78 HD3 0.16 -0.01 -0.21 -0.04 3.22 3.12 2d2wA1 ILE 79 H 0.21 0.40 0.23 -0.55 8.25 8.54 2d2wA1 ILE 79 HA 0.50 0.07 0.70 -0.75 4.18 4.69 2d2wA1 ILE 79 HB 0.52 -0.09 -0.03 -0.04 1.89 2.25 2d2wA1 ILE 79 HG12 0.06 0.47 -0.26 -0.04 1.49 1.72 2d2wA1 ILE 79 HG13 -0.06 -0.23 -0.03 -0.04 1.21 0.85 2d2wA1 ILE 79 HG23 0.18 0.02 0.05 -0.04 0.93 1.13 2d2wA1 ILE 79 HD13 0.02 -0.04 -0.02 -0.04 0.88 0.80 2d2wA1 ASP 80 H 0.04 -0.08 0.01 -0.55 8.40 7.82 2d2wA1 ASP 80 HA 0.07 0.14 0.45 -0.75 4.63 4.54 2d2wA1 ASP 80 HB2 0.04 -0.14 0.24 -0.04 2.71 2.81 2d2wA1 ASP 80 HB3 0.03 -0.26 -0.02 -0.04 2.70 2.42 2d2wA1 PRO 81 HA 0.03 0.21 0.52 -0.51 4.44 4.69 2d2wA1 PRO 81 HB2 0.02 0.04 0.04 -0.04 2.28 2.34 2d2wA1 PRO 81 HB3 0.03 0.09 0.10 -0.04 2.02 2.21 2d2wA1 PRO 81 HG2 0.03 -0.03 0.16 -0.04 2.03 2.14 2d2wA1 PRO 81 HG3 0.04 0.11 0.10 -0.04 2.03 2.24 2d2wA1 PRO 81 HD2 0.03 0.08 0.23 -0.04 3.68 3.98 2d2wA1 PRO 81 HD3 0.05 0.27 0.23 -0.04 3.65 4.16 2d2wA1 ALA 82 H 0.02 0.22 0.08 -0.55 8.40 8.17 2d2wA1 ALA 82 HA 0.00 0.20 0.65 -0.75 4.34 4.43 2d2wA1 ALA 82 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 2d2wA1 SER 83 H 0.00 0.16 -0.86 -0.55 8.46 7.22 2d2wA1 SER 83 HA -0.02 0.23 0.95 -0.75 4.49 4.90 2d2wA1 SER 83 HB2 0.00 0.02 -0.05 -0.04 3.95 3.88 2d2wA1 SER 83 HB3 0.02 0.01 0.09 -0.04 3.93 4.01 2d2wA1 GLU 84 H -0.02 0.26 -0.19 -0.55 8.60 8.11 2d2wA1 GLU 84 HA -0.10 0.01 0.38 -0.75 4.29 3.83 2d2wA1 GLU 84 HB2 0.00 0.16 0.11 -0.04 2.09 2.33 2d2wA1 GLU 84 HB3 -0.00 0.10 0.07 -0.04 1.99 2.12 2d2wA1 GLU 84 HG2 0.00 -0.00 0.02 -0.04 2.34 2.32 2d2wA1 GLU 84 HG3 -0.02 -0.08 0.11 -0.04 2.34 2.31 2d2wA1 ALA 85 H -0.04 0.00 -0.83 -0.55 8.40 6.99 2d2wA1 ALA 85 HA -0.03 0.24 0.71 -0.75 4.34 4.51 2d2wA1 ALA 85 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.35 2d2wA1 LYS 86 H -0.08 0.12 -0.06 -0.55 8.42 7.85 2d2wA1 LYS 86 HA -0.08 0.20 0.73 -0.75 4.32 4.41 2d2wA1 LYS 86 HB2 -0.05 0.01 0.10 -0.04 1.87 1.89 2d2wA1 LYS 86 HB3 -0.08 0.03 0.04 -0.04 1.79 1.74 2d2wA1 LYS 86 HG2 -0.06 0.01 0.11 -0.04 1.46 1.48 2d2wA1 LYS 86 HG3 -0.03 0.03 0.02 -0.04 1.46 1.44 2d2wA1 LYS 86 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.64 2d2wA1 LYS 86 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 2d2wA1 LYS 86 HE2 -0.09 -0.04 0.00 -0.04 2.99 2.82 2d2wA1 LYS 86 HE3 -0.04 0.02 -0.05 -0.04 2.99 2.88 2d2wA1 LEU 87 H -0.20 0.59 0.12 -0.55 8.37 8.33 2d2wA1 LEU 87 HA -0.43 0.08 0.47 -0.75 4.35 3.71 2d2wA1 LEU 87 HB2 -1.02 -0.02 0.08 -0.04 1.64 0.63 2d2wA1 LEU 87 HB3 -0.85 -0.02 0.09 -0.04 1.64 0.82 2d2wA1 LEU 87 HG -0.23 -0.01 0.16 -0.04 1.64 1.53 2d2wA1 LEU 87 HD13 -0.20 0.01 -0.25 -0.04 0.93 0.44 2d2wA1 LEU 87 HD23 -0.20 -0.05 -0.35 -0.04 0.89 0.25 2d2wA1 VAL 88 H -0.22 0.09 -0.83 -0.55 8.24 6.74 2d2wA1 VAL 88 HA -0.43 0.09 0.58 -0.75 4.13 3.62 2d2wA1 VAL 88 HB -0.34 -0.01 -0.03 -0.04 2.12 1.70 2d2wA1 VAL 88 HG13 -0.10 -0.05 0.01 -0.04 0.97 0.79 2d2wA1 VAL 88 HG23 -0.10 -0.09 -0.20 -0.04 0.95 0.52 2d2wA1 GLU 89 H -0.20 0.19 -0.33 -0.55 8.60 7.71 2d2wA1 GLU 89 HA -0.14 0.07 0.31 -0.75 4.29 3.79 2d2wA1 GLU 89 HB2 -0.11 0.08 0.19 -0.04 2.09 2.21 2d2wA1 GLU 89 HB3 -0.09 0.00 -0.06 -0.04 1.99 1.80 2d2wA1 GLU 89 HG2 -0.04 -0.03 0.04 -0.04 2.34 2.28 2d2wA1 GLU 89 HG3 -0.03 0.01 0.08 -0.04 2.34 2.36 2d2wA1 GLN 90 H -0.24 0.10 -0.68 -0.55 8.47 7.11 2d2wA1 GLN 90 HA -0.13 0.16 0.52 -0.75 4.36 4.16 2d2wA1 GLN 90 HB2 -0.14 0.00 -0.00 -0.04 2.15 1.96 2d2wA1 GLN 90 HB3 -0.14 -0.05 -0.10 -0.04 2.02 1.68 2d2wA1 GLN 90 HG2 -0.06 -0.08 -0.01 -0.04 2.40 2.21 2d2wA1 GLN 90 HG3 -0.08 0.04 0.03 -0.04 2.39 2.34 2d2wA1 GLN 90 HE21 -0.04 0.01 -0.03 -0.04 6.97 6.86 2d2wA1 GLN 90 HE22 -0.04 0.02 -0.00 -0.04 7.69 7.63 2d2wA1 ALA 91 H -0.41 0.04 -0.40 -0.55 8.40 7.08 2d2wA1 ALA 91 HA -0.27 -0.05 0.38 -0.75 4.34 3.64 2d2wA1 ALA 91 HB3 -0.71 -0.00 0.14 -0.04 1.41 0.80 2d2wA1 PHE 92 H -1.00 0.37 -0.23 -0.55 8.34 6.93 2d2wA1 PHE 92 HA -0.13 0.09 0.55 -0.75 4.62 4.38 2d2wA1 PHE 92 HB2 -0.06 0.02 0.16 -0.04 3.15 3.22 2d2wA1 PHE 92 HB3 -0.06 -0.03 0.10 -0.04 3.06 3.03 2d2wA1 PHE 92 HD2 -0.07 0.02 -0.13 -0.04 7.28 7.06 2d2wA1 PHE 92 HE2 -0.05 -0.01 -0.08 -0.04 7.38 7.19 2d2wA1 PHE 92 HZ -0.04 0.02 -0.05 -0.04 7.32 7.20 2d2wA1 ARG 93 H -0.16 0.55 -0.60 -0.55 8.46 7.70 2d2wA1 ARG 93 HA -0.01 0.08 0.84 -0.75 4.34 4.50 2d2wA1 ARG 93 HB2 -0.09 0.02 -0.09 -0.04 1.90 1.69 2d2wA1 ARG 93 HB3 -0.06 -0.02 -0.05 -0.04 1.80 1.64 2d2wA1 ARG 93 HG2 -0.02 -0.04 0.07 -0.04 1.67 1.63 2d2wA1 ARG 93 HG3 -0.01 0.04 0.14 -0.04 1.67 1.80 2d2wA1 ARG 93 HD2 -0.02 0.04 0.01 -0.04 3.22 3.20 2d2wA1 ARG 93 HD3 -0.07 0.00 0.01 -0.04 3.22 3.13 2d2wA1 LYS 94 H 0.01 0.10 0.13 -0.55 8.42 8.10 2d2wA1 LYS 94 HA 0.12 0.12 0.62 -0.75 4.32 4.42 2d2wA1 LYS 94 HB2 0.03 -0.02 0.03 -0.04 1.87 1.88 2d2wA1 LYS 94 HB3 0.06 0.01 0.01 -0.04 1.79 1.84 2d2wA1 LYS 94 HG2 0.09 0.01 -0.01 -0.04 1.46 1.50 2d2wA1 LYS 94 HG3 0.06 -0.02 -0.12 -0.04 1.46 1.35 2d2wA1 LYS 94 HD2 0.03 0.02 0.00 -0.04 1.69 1.70 2d2wA1 LYS 94 HD3 0.03 0.00 0.00 -0.04 1.68 1.67 2d2wA1 LYS 94 HE2 0.03 0.00 -0.02 -0.04 2.99 2.97 2d2wA1 LYS 94 HE3 0.05 -0.00 -0.03 -0.04 2.99 2.97 2d2wA1 ARG 95 H 0.10 0.16 0.19 -0.55 8.46 8.36 2d2wA1 ARG 95 HA 0.01 0.07 0.69 -0.75 4.34 4.36 2d2wA1 ARG 95 HB2 0.03 0.23 0.29 -0.04 1.90 2.42 2d2wA1 ARG 95 HB3 -0.02 -0.05 0.31 -0.04 1.80 2.00 2d2wA1 ARG 95 HG2 -0.05 0.00 -0.01 -0.04 1.67 1.57 2d2wA1 ARG 95 HG3 -0.02 -0.01 -0.11 -0.04 1.67 1.49 2d2wA1 ARG 95 HD2 -0.01 0.05 0.06 -0.04 3.22 3.27 2d2wA1 ARG 95 HD3 -0.04 -0.10 -0.01 -0.04 3.22 3.03 2d2wA1 ARG 96 H -0.00 0.38 0.26 -0.55 8.46 8.55 2d2wA1 ARG 96 HA -0.00 0.06 0.51 -0.75 4.34 4.15 2d2wA1 ARG 96 HB2 0.00 -0.23 0.08 -0.04 1.90 1.70 2d2wA1 ARG 96 HB3 0.01 0.15 -0.14 -0.04 1.80 1.77 2d2wA1 ARG 96 HG2 0.01 -0.01 -0.30 -0.04 1.67 1.34 2d2wA1 ARG 96 HG3 0.00 0.08 -0.15 -0.04 1.67 1.56 2d2wA1 ARG 96 HD2 0.00 0.05 -0.19 -0.04 3.22 3.04 2d2wA1 ARG 96 HD3 0.00 -0.17 -0.38 -0.04 3.22 2.63 2d2wA1 GLN 97 H -0.00 -0.02 0.12 -0.55 8.47 8.02 2d2wA1 GLN 97 HA -0.00 0.29 0.98 -0.75 4.36 4.87 2d2wA1 GLN 97 HB2 -0.00 0.01 0.01 -0.04 2.15 2.12 2d2wA1 GLN 97 HB3 -0.00 -0.16 0.15 -0.04 2.02 1.97 2d2wA1 GLN 97 HG2 -0.00 -0.00 -0.03 -0.04 2.40 2.33 2d2wA1 GLN 97 HG3 -0.00 0.05 0.03 -0.04 2.39 2.43 2d2wA1 GLN 97 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 2d2wA1 GLN 97 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.62 2d2wA1 ARG 98 H -0.00 -0.06 0.18 -0.55 8.46 8.03 2d2wA1 ARG 98 HA 0.00 0.12 0.29 -0.75 4.34 4.00 2d2wA1 ARG 98 HB2 -0.00 -0.03 -0.46 -0.04 1.90 1.37 2d2wA1 ARG 98 HB3 0.00 -0.01 0.13 -0.04 1.80 1.88 2d2wA1 ARG 98 HG2 -0.00 0.16 0.24 -0.04 1.67 2.03 2d2wA1 ARG 98 HG3 -0.00 -0.02 0.05 -0.04 1.67 1.66 2d2wA1 ARG 98 HD2 0.00 -0.03 0.08 -0.04 3.22 3.23 2d2wA1 ARG 98 HD3 0.00 -0.04 0.01 -0.04 3.22 3.16 2d2wA1 GLY 99 H 0.00 -0.09 0.20 -0.55 8.43 8.00 2d2wA1 GLY 99 HA2 0.00 0.28 0.93 -0.51 4.01 4.71 2d2wA1 GLY 99 HA3 0.00 0.03 0.33 -0.51 4.01 3.85 2d2wA1 VAL 100 H 0.00 -0.07 0.02 -0.55 8.24 7.64 2d2wA1 VAL 100 HA 0.00 0.20 0.85 -0.75 4.13 4.44 2d2wA1 VAL 100 HB 0.00 0.04 0.02 -0.04 2.12 2.15 2d2wA1 VAL 100 HG13 0.00 0.01 -0.19 -0.04 0.97 0.75 2d2wA1 VAL 100 HG23 0.00 -0.00 0.11 -0.04 0.95 1.02 2d2wA1 SER 101 H 0.00 0.21 -0.09 -0.55 8.46 8.04 2d2wA1 SER 101 HA 0.01 0.11 0.20 -0.75 4.49 4.05 2d2wA1 SER 101 HB2 0.00 0.02 -0.01 -0.04 3.95 3.92 2d2wA1 SER 101 HB3 0.00 0.02 0.04 -0.04 3.93 3.95