============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 7 1.000 -6.449 -5.118 -3.336 -99.200 -91.000 PHE 24 1.000 5.740 -0.285 -3.143 -99.200 -91.000 TRP 41 1.040 -1.362 0.947 2.463 -99.200 -91.000 TRP6 41 1.020 -0.209 0.697 0.421 -99.200 -91.000 PHE 42 1.000 4.252 -5.941 7.428 -99.200 -91.000 TRP 46 1.040 12.216 -4.715 8.215 -99.200 -91.000 TRP6 46 1.020 12.360 -2.623 9.296 -99.200 -91.000 HIS 56 0.900 11.124 6.370 5.105 -99.200 -91.000 HIS 60 0.900 -0.037 12.245 0.480 -99.200 -91.000 TYR 63 0.840 -13.125 10.976 0.249 -99.200 -91.000 TYR 70 0.840 -11.842 5.693 0.461 -99.200 -91.000 PHE 72 1.000 -5.998 4.125 1.588 -99.200 -91.000 HIS 75 0.900 4.015 10.326 -3.466 -99.200 -91.000 PHE 83 1.000 12.673 0.569 4.671 -99.200 -91.000 TYR 87 0.840 7.339 -1.428 0.539 -99.200 -91.000 PHE 97 1.000 -9.634 -10.361 3.653 -99.200 -91.000 PHE 102 1.000 1.802 -3.725 -2.357 -99.200 -91.000 HIS 107 0.900 18.635 -3.644 -7.818 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2avgA2 ASP 1 H 0.02 0.00 0.19 -0.55 8.40 8.06 2avgA2 ASP 1 HA 0.03 -0.12 -0.07 -0.75 4.63 3.73 2avgA2 ASP 1 HB2 0.03 -0.03 0.12 -0.04 2.71 2.78 2avgA2 ASP 1 HB3 0.04 -0.14 0.11 -0.04 2.70 2.67 2avgA2 ASP 2 H 0.03 -0.03 -0.05 -0.55 8.40 7.80 2avgA2 ASP 2 HA 0.02 0.19 0.59 -0.75 4.63 4.67 2avgA2 ASP 2 HB2 0.03 -0.11 0.01 -0.04 2.71 2.59 2avgA2 ASP 2 HB3 0.02 0.12 0.02 -0.04 2.70 2.82 2avgA2 PRO 3 HA 0.02 0.05 0.48 -0.51 4.44 4.48 2avgA2 PRO 3 HB2 0.02 0.04 0.22 -0.04 2.28 2.51 2avgA2 PRO 3 HB3 0.01 0.04 0.09 -0.04 2.02 2.13 2avgA2 PRO 3 HG2 0.01 0.04 0.10 -0.04 2.03 2.15 2avgA2 PRO 3 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 2avgA2 PRO 3 HD2 0.02 0.10 0.15 -0.04 3.68 3.91 2avgA2 PRO 3 HD3 0.02 0.14 0.21 -0.04 3.65 3.97 2avgA2 ILE 4 H 0.03 0.26 0.23 -0.55 8.25 8.22 2avgA2 ILE 4 HA 0.03 0.22 0.86 -0.75 4.18 4.54 2avgA2 ILE 4 HB 0.05 -0.08 0.10 -0.04 1.89 1.91 2avgA2 ILE 4 HG12 0.05 -0.04 -0.09 -0.04 1.49 1.37 2avgA2 ILE 4 HG13 0.04 0.05 -0.02 -0.04 1.21 1.24 2avgA2 ILE 4 HG23 0.06 -0.01 -0.29 -0.04 0.93 0.65 2avgA2 ILE 4 HD13 0.03 -0.00 -0.50 -0.04 0.88 0.37 2avgA2 GLY 5 H 0.04 0.03 0.18 -0.55 8.43 8.13 2avgA2 GLY 5 HA2 0.05 0.03 0.29 -0.51 4.01 3.87 2avgA2 GLY 5 HA3 0.04 0.25 0.69 -0.51 4.01 4.47 2avgA2 LEU 6 H 0.07 -0.01 0.06 -0.55 8.37 7.95 2avgA2 LEU 6 HA 0.10 0.15 0.16 -0.75 4.35 4.00 2avgA2 LEU 6 HB2 0.06 -0.08 0.04 -0.04 1.64 1.63 2avgA2 LEU 6 HB3 0.08 0.03 -0.08 -0.04 1.64 1.63 2avgA2 LEU 6 HG 0.11 -0.01 -0.20 -0.04 1.64 1.51 2avgA2 LEU 6 HD13 0.11 0.01 -0.06 -0.04 0.93 0.94 2avgA2 LEU 6 HD23 0.01 -0.05 -0.28 -0.04 0.89 0.53 2avgA2 PHE 7 H 0.19 0.04 -0.30 -0.55 8.34 7.72 2avgA2 PHE 7 HA -0.01 0.21 0.73 -0.75 4.62 4.80 2avgA2 PHE 7 HB2 -0.04 -0.07 0.01 -0.04 3.15 3.01 2avgA2 PHE 7 HB3 -0.03 0.04 0.10 -0.04 3.06 3.13 2avgA2 PHE 7 HD2 -0.06 0.01 -0.17 -0.04 7.28 7.02 2avgA2 PHE 7 HE2 -0.12 -0.00 -0.21 -0.04 7.38 7.01 2avgA2 PHE 7 HZ -0.13 -0.03 -0.16 -0.04 7.32 6.96 2avgA2 VAL 8 H -0.02 0.41 0.19 -0.55 8.24 8.28 2avgA2 VAL 8 HA -0.00 0.07 0.42 -0.75 4.13 3.87 2avgA2 VAL 8 HB -0.04 -0.07 -0.17 -0.04 2.12 1.80 2avgA2 VAL 8 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 2avgA2 VAL 8 HG23 0.01 0.03 -0.08 -0.04 0.95 0.87 2avgA2 MET 9 H -0.23 0.48 0.11 -0.55 8.47 8.27 2avgA2 MET 9 HA -0.14 0.09 0.45 -0.75 4.52 4.16 2avgA2 MET 9 HB2 -0.08 0.11 -0.14 -0.04 2.15 2.00 2avgA2 MET 9 HB3 -0.10 -0.12 -0.02 -0.04 2.03 1.74 2avgA2 MET 9 HG2 -0.12 0.13 -0.24 -0.04 2.63 2.36 2avgA2 MET 9 HG3 -0.08 0.01 0.08 -0.04 2.56 2.53 2avgA2 MET 9 HE3 -0.04 0.00 -0.03 -0.04 2.10 1.99 2avgA2 ARG 10 H -0.19 0.18 0.12 -0.55 8.46 8.01 2avgA2 ARG 10 HA -0.57 0.13 0.90 -0.75 4.34 4.05 2avgA2 ARG 10 HB2 -0.02 0.06 0.05 -0.04 1.90 1.95 2avgA2 ARG 10 HB3 -0.21 -0.04 -0.02 -0.04 1.80 1.49 2avgA2 ARG 10 HG2 -0.05 -0.06 0.12 -0.04 1.67 1.64 2avgA2 ARG 10 HG3 -0.02 0.06 -0.01 -0.04 1.67 1.66 2avgA2 ARG 10 HD2 0.08 -0.02 0.04 -0.04 3.22 3.28 2avgA2 ARG 10 HD3 0.17 -0.01 0.06 -0.04 3.22 3.40 2avgA2 PRO 11 HA -0.17 0.10 0.59 -0.51 4.44 4.45 2avgA2 PRO 11 HB2 -0.49 0.12 0.02 -0.04 2.28 1.89 2avgA2 PRO 11 HB3 -0.09 -0.25 0.06 -0.04 2.02 1.69 2avgA2 PRO 11 HG2 -2.75 0.03 -0.13 -0.04 2.03 -0.86 2avgA2 PRO 11 HG3 -0.33 -0.01 -0.26 -0.04 2.03 1.39 2avgA2 PRO 11 HD2 -0.63 0.02 0.13 -0.04 3.68 3.16 2avgA2 PRO 11 HD3 -0.45 0.12 0.26 -0.04 3.65 3.54 2avgA2 GLN 12 H 0.00 0.12 0.25 -0.55 8.47 8.29 2avgA2 GLN 12 HA 0.13 0.22 0.92 -0.75 4.36 4.88 2avgA2 GLN 12 HB2 0.03 0.06 0.09 -0.04 2.15 2.28 2avgA2 GLN 12 HB3 0.07 -0.14 0.17 -0.04 2.02 2.08 2avgA2 GLN 12 HG2 -0.03 -0.00 -0.26 -0.04 2.40 2.07 2avgA2 GLN 12 HG3 -0.00 -0.01 0.00 -0.04 2.39 2.34 2avgA2 GLN 12 HE21 0.00 0.43 -0.46 -0.04 6.97 6.89 2avgA2 GLN 12 HE22 0.05 -0.07 -0.01 -0.04 7.69 7.62 2avgA2 ASP 13 H 0.15 0.07 0.17 -0.55 8.40 8.25 2avgA2 ASP 13 HA 0.34 0.12 0.34 -0.75 4.63 4.67 2avgA2 ASP 13 HB2 0.14 -0.14 0.33 -0.04 2.71 2.99 2avgA2 ASP 13 HB3 0.16 -0.11 0.27 -0.04 2.70 2.97 2avgA2 GLY 14 H 0.12 0.16 0.20 -0.55 8.43 8.36 2avgA2 GLY 14 HA2 -0.00 -0.02 0.47 -0.51 4.01 3.94 2avgA2 GLY 14 HA3 -0.06 0.16 0.48 -0.51 4.01 4.08 2avgA2 GLU 15 H 0.00 0.22 0.17 -0.55 8.60 8.44 2avgA2 GLU 15 HA 0.13 0.17 1.14 -0.75 4.29 4.97 2avgA2 GLU 15 HB2 0.02 -0.01 0.23 -0.04 2.09 2.29 2avgA2 GLU 15 HB3 0.19 0.06 0.08 -0.04 1.99 2.28 2avgA2 GLU 15 HG2 0.15 -0.03 -0.04 -0.04 2.34 2.38 2avgA2 GLU 15 HG3 0.10 -0.02 0.00 -0.04 2.34 2.38 2avgA2 VAL 16 H 0.10 0.54 0.18 -0.55 8.24 8.51 2avgA2 VAL 16 HA -0.09 0.17 1.04 -0.75 4.13 4.51 2avgA2 VAL 16 HB -0.03 0.04 0.11 -0.04 2.12 2.20 2avgA2 VAL 16 HG13 -0.07 -0.00 -0.22 -0.04 0.97 0.63 2avgA2 VAL 16 HG23 0.06 -0.00 -0.32 -0.04 0.95 0.65 2avgA2 THR 17 H -0.05 0.15 0.19 -0.55 8.28 8.03 2avgA2 THR 17 HA 0.13 0.09 0.66 -0.75 4.39 4.52 2avgA2 THR 17 HB 0.01 -0.01 -0.13 -0.04 4.32 4.16 2avgA2 THR 17 HG23 0.07 0.02 0.05 -0.04 1.22 1.32 2avgA2 VAL 18 H 0.09 0.75 0.17 -0.55 8.24 8.70 2avgA2 VAL 18 HA 0.08 0.14 0.54 -0.75 4.13 4.13 2avgA2 VAL 18 HB 0.04 0.02 0.21 -0.04 2.12 2.36 2avgA2 VAL 18 HG13 0.04 0.07 -0.05 -0.04 0.97 0.99 2avgA2 VAL 18 HG23 0.07 0.07 -0.07 -0.04 0.95 0.97 2avgA2 GLY 19 H 0.06 0.10 0.27 -0.55 8.43 8.31 2avgA2 GLY 19 HA2 0.04 0.00 0.27 -0.51 4.01 3.81 2avgA2 GLY 19 HA3 0.03 0.24 0.83 -0.51 4.01 4.59 2avgA2 GLY 20 H 0.03 0.41 0.03 -0.55 8.43 8.35 2avgA2 GLY 20 HA2 0.00 0.26 0.96 -0.51 4.01 4.72 2avgA2 GLY 20 HA3 -0.01 -0.05 0.50 -0.51 4.01 3.94 2avgA2 SER 21 H -0.03 0.29 0.26 -0.55 8.46 8.44 2avgA2 SER 21 HA 0.00 -0.04 0.72 -0.75 4.49 4.41 2avgA2 SER 21 HB2 -0.07 0.11 -0.04 -0.04 3.95 3.91 2avgA2 SER 21 HB3 -0.02 0.09 -0.04 -0.04 3.93 3.92 2avgA2 ILE 22 H -0.07 0.78 0.33 -0.55 8.25 8.75 2avgA2 ILE 22 HA -0.24 0.12 0.65 -0.75 4.18 3.95 2avgA2 ILE 22 HB -0.11 -0.04 -0.13 -0.04 1.89 1.56 2avgA2 ILE 22 HG12 -0.41 -0.03 -0.15 -0.04 1.49 0.85 2avgA2 ILE 22 HG13 -1.37 0.03 -0.22 -0.04 1.21 -0.40 2avgA2 ILE 22 HG23 -0.03 -0.00 -0.10 -0.04 0.93 0.76 2avgA2 ILE 22 HD13 -0.37 0.04 -0.02 -0.04 0.88 0.49 2avgA2 THR 23 H -0.56 0.25 0.10 -0.55 8.28 7.52 2avgA2 THR 23 HA -0.29 0.20 0.98 -0.75 4.39 4.52 2avgA2 THR 23 HB -0.25 -0.01 0.04 -0.04 4.32 4.06 2avgA2 THR 23 HG23 -0.26 0.04 -0.03 -0.04 1.22 0.93 2avgA2 PHE 24 H -0.07 0.33 0.24 -0.55 8.34 8.29 2avgA2 PHE 24 HA -0.05 0.20 0.96 -0.75 4.62 4.97 2avgA2 PHE 24 HB2 0.12 -0.08 0.05 -0.04 3.15 3.20 2avgA2 PHE 24 HB3 0.15 0.04 0.00 -0.04 3.06 3.21 2avgA2 PHE 24 HD2 -0.06 0.01 -0.05 -0.04 7.28 7.14 2avgA2 PHE 24 HE2 -0.57 0.04 -0.16 -0.04 7.38 6.65 2avgA2 PHE 24 HZ -0.64 -0.08 -0.22 -0.04 7.32 6.35 2avgA2 SER 25 H 0.09 0.20 0.14 -0.55 8.46 8.34 2avgA2 SER 25 HA 0.18 0.18 0.95 -0.75 4.49 5.04 2avgA2 SER 25 HB2 0.01 0.02 -0.06 -0.04 3.95 3.88 2avgA2 SER 25 HB3 0.04 0.02 -0.06 -0.04 3.93 3.89 2avgA2 ALA 26 H 0.35 0.83 0.22 -0.55 8.40 9.26 2avgA2 ALA 26 HA -0.11 0.24 0.97 -0.75 4.34 4.69 2avgA2 ALA 26 HB3 0.21 0.00 0.05 -0.04 1.41 1.62 2avgA2 ARG 27 H -0.15 0.82 0.29 -0.55 8.46 8.86 2avgA2 ARG 27 HA 0.08 0.24 0.98 -0.75 4.34 4.89 2avgA2 ARG 27 HB2 -0.08 -0.07 0.09 -0.04 1.90 1.80 2avgA2 ARG 27 HB3 -0.02 0.01 -0.12 -0.04 1.80 1.63 2avgA2 ARG 27 HG2 0.01 -0.02 -0.22 -0.04 1.67 1.40 2avgA2 ARG 27 HG3 -0.02 0.01 -0.29 -0.04 1.67 1.32 2avgA2 ARG 27 HD2 -0.03 -0.01 -0.15 -0.04 3.22 2.99 2avgA2 ARG 27 HD3 -0.05 0.03 -0.17 -0.04 3.22 2.99 2avgA2 VAL 28 H 0.16 0.60 0.33 -0.55 8.24 8.78 2avgA2 VAL 28 HA 0.11 0.33 1.19 -0.75 4.13 5.01 2avgA2 VAL 28 HB 0.51 -0.03 0.05 -0.04 2.12 2.61 2avgA2 VAL 28 HG13 0.24 0.03 -0.13 -0.04 0.97 1.07 2avgA2 VAL 28 HG23 0.25 0.02 -0.28 -0.04 0.95 0.90 2avgA2 ALA 29 H 0.10 0.50 0.25 -0.55 8.40 8.70 2avgA2 ALA 29 HA -0.03 0.44 0.70 -0.75 4.34 4.70 2avgA2 ALA 29 HB3 0.04 -0.01 -0.11 -0.04 1.41 1.29 2avgA2 GLY 30 H -0.23 0.52 0.12 -0.55 8.43 8.30 2avgA2 GLY 30 HA2 0.13 0.01 0.41 -0.51 4.01 4.05 2avgA2 GLY 30 HA3 -0.29 -0.06 0.23 -0.51 4.01 3.38 2avgA2 ALA 31 H -0.02 0.04 -0.07 -0.55 8.40 7.80 2avgA2 ALA 31 HA 0.02 0.03 0.23 -0.75 4.34 3.87 2avgA2 ALA 31 HB3 0.05 0.04 -0.22 -0.04 1.41 1.24 2avgA2 SER 32 H 0.04 0.16 0.13 -0.55 8.46 8.24 2avgA2 SER 32 HA 0.04 0.20 0.87 -0.75 4.49 4.84 2avgA2 SER 32 HB2 0.03 0.01 -0.00 -0.04 3.95 3.94 2avgA2 SER 32 HB3 0.03 0.03 0.04 -0.04 3.93 3.99 2avgA2 LEU 33 H 0.04 0.32 0.09 -0.55 8.37 8.27 2avgA2 LEU 33 HA 0.04 0.09 0.64 -0.75 4.35 4.36 2avgA2 LEU 33 HB2 0.05 -0.25 0.12 -0.04 1.64 1.52 2avgA2 LEU 33 HB3 0.05 0.04 -0.11 -0.04 1.64 1.58 2avgA2 LEU 33 HG 0.07 0.39 -0.32 -0.04 1.64 1.75 2avgA2 LEU 33 HD13 0.09 0.03 -0.34 -0.04 0.93 0.67 2avgA2 LEU 33 HD23 0.07 -0.00 -0.44 -0.04 0.89 0.47 2avgA2 LEU 34 H 0.03 0.06 0.17 -0.55 8.37 8.09 2avgA2 LEU 34 HA 0.02 0.11 0.58 -0.75 4.35 4.31 2avgA2 LEU 34 HB2 0.02 -0.02 0.17 -0.04 1.64 1.77 2avgA2 LEU 34 HB3 0.03 -0.04 0.16 -0.04 1.64 1.74 2avgA2 LEU 34 HG 0.02 0.04 -0.06 -0.04 1.64 1.60 2avgA2 LEU 34 HD13 0.01 0.00 0.06 -0.04 0.93 0.96 2avgA2 LEU 34 HD23 0.02 0.00 0.00 -0.04 0.89 0.87 2avgA2 LYS 35 H 0.04 0.04 0.03 -0.55 8.42 7.98 2avgA2 LYS 35 HA 0.03 0.18 0.43 -0.75 4.32 4.21 2avgA2 LYS 35 HB2 0.02 0.09 0.05 -0.04 1.87 1.98 2avgA2 LYS 35 HB3 0.02 0.08 -0.01 -0.04 1.79 1.84 2avgA2 LYS 35 HG2 0.02 0.02 -0.06 -0.04 1.46 1.39 2avgA2 LYS 35 HG3 0.02 -0.20 -0.07 -0.04 1.46 1.17 2avgA2 LYS 35 HD2 0.03 -0.06 -0.17 -0.04 1.69 1.45 2avgA2 LYS 35 HD3 0.02 0.13 -0.11 -0.04 1.68 1.67 2avgA2 LYS 35 HE2 0.03 -0.15 0.00 -0.04 2.99 2.83 2avgA2 LYS 35 HE3 0.03 0.13 0.06 -0.04 2.99 3.16 2avgA2 PRO 36 HA 0.13 0.18 0.33 -0.51 4.44 4.57 2avgA2 PRO 36 HB2 -0.05 0.02 -0.02 -0.04 2.28 2.18 2avgA2 PRO 36 HB3 0.06 0.04 0.07 -0.04 2.02 2.15 2avgA2 PRO 36 HG2 -0.02 0.01 0.05 -0.04 2.03 2.03 2avgA2 PRO 36 HG3 0.06 0.06 0.05 -0.04 2.03 2.16 2avgA2 PRO 36 HD2 0.01 0.09 0.16 -0.04 3.68 3.89 2avgA2 PRO 36 HD3 0.03 0.15 0.12 -0.04 3.65 3.91 2avgA2 PRO 37 HA 0.07 -0.04 0.28 -0.51 4.44 4.24 2avgA2 PRO 37 HB2 0.16 -0.05 -0.21 -0.04 2.28 2.14 2avgA2 PRO 37 HB3 0.13 -0.05 -0.07 -0.04 2.02 1.99 2avgA2 PRO 37 HG2 0.47 -0.06 -0.09 -0.04 2.03 2.30 2avgA2 PRO 37 HG3 0.26 0.37 -0.02 -0.04 2.03 2.59 2avgA2 PRO 37 HD2 0.38 0.03 0.22 -0.04 3.68 4.27 2avgA2 PRO 37 HD3 0.19 0.22 0.16 -0.04 3.65 4.18 2avgA2 VAL 38 H 0.02 0.37 0.11 -0.55 8.24 8.20 2avgA2 VAL 38 HA -0.02 0.14 0.89 -0.75 4.13 4.39 2avgA2 VAL 38 HB 0.00 -0.02 0.31 -0.04 2.12 2.36 2avgA2 VAL 38 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 2avgA2 VAL 38 HG23 0.01 0.03 0.07 -0.04 0.95 1.03 2avgA2 VAL 39 H -0.10 0.35 0.07 -0.55 8.24 8.01 2avgA2 VAL 39 HA -0.14 0.23 0.88 -0.75 4.13 4.34 2avgA2 VAL 39 HB -0.54 0.00 0.03 -0.04 2.12 1.57 2avgA2 VAL 39 HG13 -0.30 -0.01 -0.27 -0.04 0.97 0.35 2avgA2 VAL 39 HG23 0.02 0.03 -0.23 -0.04 0.95 0.73 2avgA2 LYS 40 H -0.12 0.62 0.18 -0.55 8.42 8.56 2avgA2 LYS 40 HA 0.04 0.11 1.09 -0.75 4.32 4.81 2avgA2 LYS 40 HB2 0.05 0.04 0.09 -0.04 1.87 2.01 2avgA2 LYS 40 HB3 0.00 0.00 0.02 -0.04 1.79 1.77 2avgA2 LYS 40 HG2 -0.00 -0.00 0.04 -0.04 1.46 1.46 2avgA2 LYS 40 HG3 -0.06 0.14 0.27 -0.04 1.46 1.77 2avgA2 LYS 40 HD2 0.01 -0.05 -0.33 -0.04 1.69 1.27 2avgA2 LYS 40 HD3 0.05 0.02 -0.10 -0.04 1.68 1.62 2avgA2 LYS 40 HE2 -0.06 -0.04 -0.02 -0.04 2.99 2.84 2avgA2 LYS 40 HE3 -0.05 -0.00 -0.09 -0.04 2.99 2.80 2avgA2 TRP 41 H 0.29 0.14 0.16 -0.55 7.97 8.01 2avgA2 TRP 41 HA 0.02 0.36 0.87 -0.75 4.62 5.11 2avgA2 TRP 41 HB2 -0.05 -0.09 0.09 -0.04 3.23 3.14 2avgA2 TRP 41 HB3 -0.02 -0.00 -0.00 -0.04 3.23 3.16 2avgA2 TRP 41 HD1 -0.24 0.08 -0.07 -0.04 7.22 6.95 2avgA2 TRP 41 HE1 -0.38 0.03 -0.08 -0.04 10.20 9.73 2avgA2 TRP 41 HE3 0.12 0.07 -0.02 -0.04 7.59 7.72 2avgA2 TRP 41 HZ2 0.18 0.12 -0.02 -0.04 7.44 7.68 2avgA2 TRP 41 HZ3 0.35 -0.03 -0.15 -0.04 7.13 7.27 2avgA2 TRP 41 HH2 0.06 -0.07 -0.24 -0.04 7.19 6.90 2avgA2 PHE 42 H 0.25 0.74 0.42 -0.55 8.34 9.19 2avgA2 PHE 42 HA -0.03 0.04 0.70 -0.75 4.62 4.58 2avgA2 PHE 42 HB2 -0.07 0.01 -0.06 -0.04 3.15 2.99 2avgA2 PHE 42 HB3 -0.15 -0.08 0.15 -0.04 3.06 2.94 2avgA2 PHE 42 HD2 -0.10 0.05 0.05 -0.04 7.28 7.24 2avgA2 PHE 42 HE2 -0.03 -0.01 -0.10 -0.04 7.38 7.20 2avgA2 PHE 42 HZ 0.04 -0.01 -0.14 -0.04 7.32 7.17 2avgA2 LYS 43 H -0.89 0.83 0.40 -0.55 8.42 8.20 2avgA2 LYS 43 HA -0.69 0.14 0.94 -0.75 4.32 3.95 2avgA2 LYS 43 HB2 -0.43 -0.09 -0.10 -0.04 1.87 1.21 2avgA2 LYS 43 HB3 -0.74 -0.09 -0.17 -0.04 1.79 0.75 2avgA2 LYS 43 HG2 -1.24 -0.02 0.01 -0.04 1.46 0.17 2avgA2 LYS 43 HG3 -0.60 0.04 0.01 -0.04 1.46 0.87 2avgA2 LYS 43 HD2 -0.40 -0.03 -0.15 -0.04 1.69 1.07 2avgA2 LYS 43 HD3 -0.77 -0.02 -0.13 -0.04 1.68 0.72 2avgA2 LYS 43 HE2 -0.25 0.02 -0.10 -0.04 2.99 2.62 2avgA2 LYS 43 HE3 -0.44 0.03 -0.11 -0.04 2.99 2.42 2avgA2 GLY 44 H -2.63 0.07 0.00 -0.55 8.43 5.33 2avgA2 GLY 44 HA2 -0.39 -0.11 -0.07 -0.51 4.01 2.94 2avgA2 GLY 44 HA3 -0.54 0.19 0.35 -0.51 4.01 3.50 2avgA2 LYS 45 H -0.03 0.32 -0.05 -0.55 8.42 8.10 2avgA2 LYS 45 HA 0.13 0.03 0.51 -0.75 4.32 4.23 2avgA2 LYS 45 HB2 0.29 0.06 -0.02 -0.04 1.87 2.16 2avgA2 LYS 45 HB3 0.51 0.01 -0.01 -0.04 1.79 2.26 2avgA2 LYS 45 HG2 0.16 -0.04 0.16 -0.04 1.46 1.70 2avgA2 LYS 45 HG3 0.14 -0.06 0.33 -0.04 1.46 1.83 2avgA2 LYS 45 HD2 0.13 -0.07 0.08 -0.04 1.69 1.78 2avgA2 LYS 45 HD3 0.20 0.15 0.08 -0.04 1.68 2.07 2avgA2 LYS 45 HE2 0.26 -0.01 0.00 -0.04 2.99 3.20 2avgA2 LYS 45 HE3 0.13 -0.03 0.04 -0.04 2.99 3.09 2avgA2 TRP 46 H -0.53 -0.22 -0.73 -0.55 7.97 5.94 2avgA2 TRP 46 HA 0.20 0.16 0.63 -0.75 4.62 4.86 2avgA2 TRP 46 HB2 0.04 -0.04 0.04 -0.04 3.23 3.23 2avgA2 TRP 46 HB3 0.07 0.14 -0.14 -0.04 3.23 3.25 2avgA2 TRP 46 HD1 0.06 0.00 -0.32 -0.04 7.22 6.92 2avgA2 TRP 46 HE1 0.05 0.47 0.03 -0.04 10.20 10.71 2avgA2 TRP 46 HE3 0.01 0.01 -0.26 -0.04 7.59 7.30 2avgA2 TRP 46 HZ2 -0.20 -0.03 -0.14 -0.04 7.44 7.03 2avgA2 TRP 46 HZ3 0.04 -0.01 -0.09 -0.04 7.13 7.04 2avgA2 TRP 46 HH2 0.00 -0.01 -0.08 -0.04 7.19 7.06 2avgA2 VAL 47 H -0.84 0.17 -0.09 -0.55 8.24 6.93 2avgA2 VAL 47 HA -0.41 0.12 0.27 -0.75 4.13 3.36 2avgA2 VAL 47 HB -0.72 -0.08 -0.19 -0.04 2.12 1.09 2avgA2 VAL 47 HG13 -0.78 0.02 -0.09 -0.04 0.97 0.08 2avgA2 VAL 47 HG23 -1.27 0.02 -0.26 -0.04 0.95 -0.59 2avgA2 ASP 48 H -0.23 0.22 0.15 -0.55 8.40 7.99 2avgA2 ASP 48 HA -0.32 0.19 0.91 -0.75 4.63 4.66 2avgA2 ASP 48 HB2 -0.02 -0.07 0.07 -0.04 2.71 2.65 2avgA2 ASP 48 HB3 -0.01 0.16 0.07 -0.04 2.70 2.87 2avgA2 LEU 49 H -0.16 0.29 0.02 -0.55 8.37 7.97 2avgA2 LEU 49 HA -0.17 -0.00 0.16 -0.75 4.35 3.59 2avgA2 LEU 49 HB2 -0.05 0.07 0.03 -0.04 1.64 1.66 2avgA2 LEU 49 HB3 -0.17 0.04 -0.01 -0.04 1.64 1.47 2avgA2 LEU 49 HG -0.21 -0.06 -0.10 -0.04 1.64 1.23 2avgA2 LEU 49 HD13 0.05 0.01 -0.32 -0.04 0.93 0.63 2avgA2 LEU 49 HD23 -0.34 0.02 -0.12 -0.04 0.89 0.41 2avgA2 SER 50 H -0.02 0.11 -0.37 -0.55 8.46 7.64 2avgA2 SER 50 HA -0.02 0.09 0.16 -0.75 4.49 3.97 2avgA2 SER 50 HB2 0.02 0.02 0.00 -0.04 3.95 3.94 2avgA2 SER 50 HB3 0.02 0.07 0.09 -0.04 3.93 4.06 2avgA2 SER 51 H -0.03 0.26 -0.56 -0.55 8.46 7.58 2avgA2 SER 51 HA 0.01 0.21 0.84 -0.75 4.49 4.80 2avgA2 SER 51 HB2 0.02 0.03 0.09 -0.04 3.95 4.05 2avgA2 SER 51 HB3 0.03 -0.00 0.05 -0.04 3.93 3.97 2avgA2 LYS 52 H -0.05 0.12 -0.00 -0.55 8.42 7.94 2avgA2 LYS 52 HA 0.04 0.12 0.37 -0.75 4.32 4.10 2avgA2 LYS 52 HB2 -0.10 -0.03 -0.12 -0.04 1.87 1.57 2avgA2 LYS 52 HB3 0.11 -0.02 -0.00 -0.04 1.79 1.84 2avgA2 LYS 52 HG2 -0.11 0.04 -0.31 -0.04 1.46 1.03 2avgA2 LYS 52 HG3 -0.12 -0.11 -0.18 -0.04 1.46 1.01 2avgA2 LYS 52 HD2 0.03 -0.09 -0.21 -0.04 1.69 1.37 2avgA2 LYS 52 HD3 -0.02 0.12 0.08 -0.04 1.68 1.81 2avgA2 LYS 52 HE2 0.07 -0.09 -0.05 -0.04 2.99 2.88 2avgA2 LYS 52 HE3 0.14 0.03 -0.07 -0.04 2.99 3.05 2avgA2 VAL 53 H -0.10 0.56 0.16 -0.55 8.24 8.32 2avgA2 VAL 53 HA -0.17 0.20 0.51 -0.75 4.13 3.92 2avgA2 VAL 53 HB -0.07 0.11 0.05 -0.04 2.12 2.17 2avgA2 VAL 53 HG13 -0.07 -0.04 0.02 -0.04 0.97 0.84 2avgA2 VAL 53 HG23 -0.16 -0.05 -0.00 -0.04 0.95 0.70 2avgA2 GLY 54 H -0.18 0.44 0.39 -0.55 8.43 8.54 2avgA2 GLY 54 HA2 -0.05 0.12 0.52 -0.51 4.01 4.08 2avgA2 GLY 54 HA3 -0.03 -0.01 0.49 -0.51 4.01 3.95 2avgA2 GLN 55 H 0.00 0.14 0.18 -0.55 8.47 8.25 2avgA2 GLN 55 HA -0.05 0.20 0.45 -0.75 4.36 4.21 2avgA2 GLN 55 HB2 0.05 -0.02 0.08 -0.04 2.15 2.22 2avgA2 GLN 55 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 2avgA2 GLN 55 HG2 0.00 -0.05 -0.00 -0.04 2.40 2.31 2avgA2 GLN 55 HG3 0.01 0.02 0.01 -0.04 2.39 2.40 2avgA2 GLN 55 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.90 2avgA2 GLN 55 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 2avgA2 HIS 56 H 0.04 0.01 0.07 -0.55 8.41 7.98 2avgA2 HIS 56 HA 0.01 0.21 0.89 -0.75 4.63 4.99 2avgA2 HIS 56 HB2 0.06 0.18 0.06 -0.04 3.26 3.52 2avgA2 HIS 56 HB3 0.04 -0.03 0.05 -0.04 3.20 3.22 2avgA2 HIS 56 HD2 0.05 0.00 0.07 -0.04 6.97 7.05 2avgA2 HIS 56 HE1 0.01 -0.08 -0.10 -0.04 7.75 7.53 2avgA2 LEU 57 H -0.72 0.01 -0.07 -0.55 8.37 7.04 2avgA2 LEU 57 HA -0.19 0.35 0.90 -0.75 4.35 4.65 2avgA2 LEU 57 HB2 -0.43 0.04 -0.09 -0.04 1.64 1.12 2avgA2 LEU 57 HB3 -0.74 -0.02 -0.02 -0.04 1.64 0.82 2avgA2 LEU 57 HG -0.19 -0.02 -0.14 -0.04 1.64 1.25 2avgA2 LEU 57 HD13 -0.23 -0.02 -0.15 -0.04 0.93 0.49 2avgA2 LEU 57 HD23 -0.21 -0.01 -0.58 -0.04 0.89 0.05 2avgA2 GLN 58 H -0.13 0.80 0.07 -0.55 8.47 8.67 2avgA2 GLN 58 HA -0.17 0.16 0.87 -0.75 4.36 4.46 2avgA2 GLN 58 HB2 -0.31 -0.09 0.20 -0.04 2.15 1.90 2avgA2 GLN 58 HB3 -0.42 0.01 -0.02 -0.04 2.02 1.55 2avgA2 GLN 58 HG2 -0.36 -0.06 0.02 -0.04 2.40 1.96 2avgA2 GLN 58 HG3 -0.19 0.61 0.04 -0.04 2.39 2.82 2avgA2 GLN 58 HE21 -0.13 -0.32 -0.97 -0.04 6.97 5.51 2avgA2 GLN 58 HE22 -0.04 0.07 -0.36 -0.04 7.69 7.32 2avgA2 LEU 59 H -0.15 0.23 -0.10 -0.55 8.37 7.81 2avgA2 LEU 59 HA -0.29 0.13 0.81 -0.75 4.35 4.24 2avgA2 LEU 59 HB2 -0.33 -0.10 -0.01 -0.04 1.64 1.16 2avgA2 LEU 59 HB3 -0.20 0.05 0.13 -0.04 1.64 1.58 2avgA2 LEU 59 HG -1.39 -0.03 -0.08 -0.04 1.64 0.10 2avgA2 LEU 59 HD13 -0.31 -0.02 -0.05 -0.04 0.93 0.51 2avgA2 LEU 59 HD23 -0.40 0.03 -0.23 -0.04 0.89 0.25 2avgA2 HIS 60 H 0.02 0.86 0.06 -0.55 8.41 8.81 2avgA2 HIS 60 HA -0.04 0.14 0.63 -0.75 4.63 4.61 2avgA2 HIS 60 HB2 -0.07 0.19 0.08 -0.04 3.26 3.43 2avgA2 HIS 60 HB3 -0.02 -0.05 -0.07 -0.04 3.20 3.01 2avgA2 HIS 60 HD2 -0.07 0.05 -0.04 -0.04 6.97 6.87 2avgA2 HIS 60 HE1 -0.12 -0.01 -0.01 -0.04 7.75 7.56 2avgA2 ASP 61 H -0.21 0.22 0.14 -0.55 8.40 8.00 2avgA2 ASP 61 HA -0.20 0.20 0.95 -0.75 4.63 4.82 2avgA2 ASP 61 HB2 -0.26 0.02 -0.10 -0.04 2.71 2.34 2avgA2 ASP 61 HB3 -0.04 0.06 -0.13 -0.04 2.70 2.55 2avgA2 SER 62 H -0.13 0.88 0.26 -0.55 8.46 8.91 2avgA2 SER 62 HA -0.06 0.18 0.92 -0.75 4.49 4.78 2avgA2 SER 62 HB2 -0.02 -0.15 0.07 -0.04 3.95 3.81 2avgA2 SER 62 HB3 -0.03 0.00 0.10 -0.04 3.93 3.96 2avgA2 TYR 63 H 0.03 0.21 0.05 -0.55 8.29 8.03 2avgA2 TYR 63 HA 0.02 0.22 1.09 -0.75 4.56 5.13 2avgA2 TYR 63 HB2 0.14 0.09 -0.16 -0.04 3.06 3.09 2avgA2 TYR 63 HB3 0.00 0.02 0.03 -0.04 2.98 2.99 2avgA2 TYR 63 HD2 0.02 0.04 -0.09 -0.04 7.15 7.07 2avgA2 TYR 63 HE2 0.02 0.02 -0.07 -0.04 6.85 6.78 2avgA2 ASP 64 H -0.09 0.72 0.18 -0.55 8.40 8.67 2avgA2 ASP 64 HA -0.33 0.18 1.06 -0.75 4.63 4.78 2avgA2 ASP 64 HB2 -0.12 0.13 0.23 -0.04 2.71 2.91 2avgA2 ASP 64 HB3 -0.13 -0.14 0.09 -0.04 2.70 2.48 2avgA2 ARG 65 H -0.49 0.31 0.10 -0.55 8.46 7.82 2avgA2 ARG 65 HA -0.12 0.13 0.54 -0.75 4.34 4.14 2avgA2 ARG 65 HB2 -0.35 0.03 0.10 -0.04 1.90 1.65 2avgA2 ARG 65 HB3 -0.10 0.06 -0.04 -0.04 1.80 1.68 2avgA2 ARG 65 HG2 0.28 0.01 -0.02 -0.04 1.67 1.90 2avgA2 ARG 65 HG3 0.10 0.05 -0.01 -0.04 1.67 1.77 2avgA2 ARG 65 HD2 -0.03 -0.05 0.19 -0.04 3.22 3.29 2avgA2 ARG 65 HD3 0.05 0.03 0.01 -0.04 3.22 3.27 2avgA2 ALA 66 H -0.16 0.05 -0.05 -0.55 8.40 7.69 2avgA2 ALA 66 HA -0.06 0.15 0.40 -0.75 4.34 4.08 2avgA2 ALA 66 HB3 -0.07 0.01 0.06 -0.04 1.41 1.37 2avgA2 SER 67 H -0.11 -0.05 -0.39 -0.55 8.46 7.37 2avgA2 SER 67 HA -0.05 0.25 0.77 -0.75 4.49 4.70 2avgA2 SER 67 HB2 -0.06 0.05 0.02 -0.04 3.95 3.93 2avgA2 SER 67 HB3 -0.06 0.00 -0.02 -0.04 3.93 3.81 2avgA2 LYS 68 H -0.11 -0.05 -0.43 -0.55 8.42 7.27 2avgA2 LYS 68 HA -0.13 -0.01 0.37 -0.75 4.32 3.80 2avgA2 LYS 68 HB2 -0.05 0.10 -0.22 -0.04 1.87 1.66 2avgA2 LYS 68 HB3 -0.05 0.30 0.08 -0.04 1.79 2.07 2avgA2 LYS 68 HG2 -0.06 -0.16 0.29 -0.04 1.46 1.48 2avgA2 LYS 68 HG3 -0.04 0.03 0.11 -0.04 1.46 1.52 2avgA2 LYS 68 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 2avgA2 LYS 68 HD3 -0.02 0.11 0.01 -0.04 1.68 1.74 2avgA2 LYS 68 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.94 2avgA2 LYS 68 HE3 0.01 -0.14 0.00 -0.04 2.99 2.82 2avgA2 VAL 69 H -0.16 0.39 -0.02 -0.55 8.24 7.91 2avgA2 VAL 69 HA -0.12 0.33 0.91 -0.75 4.13 4.49 2avgA2 VAL 69 HB -0.06 -0.12 -0.09 -0.04 2.12 1.80 2avgA2 VAL 69 HG13 -0.01 0.01 -0.32 -0.04 0.97 0.60 2avgA2 VAL 69 HG23 -0.05 0.02 -0.35 -0.04 0.95 0.52 2avgA2 TYR 70 H -0.11 0.93 0.31 -0.55 8.29 8.88 2avgA2 TYR 70 HA -0.07 0.28 1.11 -0.75 4.56 5.12 2avgA2 TYR 70 HB2 -0.14 -0.05 0.18 -0.04 3.06 3.01 2avgA2 TYR 70 HB3 -0.57 0.06 0.06 -0.04 2.98 2.49 2avgA2 TYR 70 HD2 0.10 0.00 -0.05 -0.04 7.15 7.16 2avgA2 TYR 70 HE2 -0.16 0.05 -0.05 -0.04 6.85 6.65 2avgA2 LEU 71 H -0.03 0.36 0.03 -0.55 8.37 8.19 2avgA2 LEU 71 HA 0.09 0.33 1.07 -0.75 4.35 5.08 2avgA2 LEU 71 HB2 0.02 0.00 -0.08 -0.04 1.64 1.54 2avgA2 LEU 71 HB3 0.01 -0.09 0.11 -0.04 1.64 1.63 2avgA2 LEU 71 HG 0.09 -0.05 -0.54 -0.04 1.64 1.10 2avgA2 LEU 71 HD13 0.09 0.07 -0.31 -0.04 0.93 0.73 2avgA2 LEU 71 HD23 0.04 -0.00 -0.13 -0.04 0.89 0.75 2avgA2 PHE 72 H 0.36 0.75 0.23 -0.55 8.34 9.12 2avgA2 PHE 72 HA 0.15 0.33 1.09 -0.75 4.62 5.44 2avgA2 PHE 72 HB2 0.64 -0.00 0.23 -0.04 3.15 3.98 2avgA2 PHE 72 HB3 0.48 -0.02 0.00 -0.04 3.06 3.47 2avgA2 PHE 72 HD2 0.19 0.09 -0.06 -0.04 7.28 7.46 2avgA2 PHE 72 HE2 0.08 0.00 -0.05 -0.04 7.38 7.38 2avgA2 PHE 72 HZ -0.15 0.05 -0.02 -0.04 7.32 7.15 2avgA2 GLU 73 H 0.16 0.57 0.03 -0.55 8.60 8.81 2avgA2 GLU 73 HA 0.15 0.17 1.04 -0.75 4.29 4.90 2avgA2 GLU 73 HB2 0.19 0.07 -0.12 -0.04 2.09 2.19 2avgA2 GLU 73 HB3 0.13 -0.03 -0.14 -0.04 1.99 1.90 2avgA2 GLU 73 HG2 0.12 0.10 -0.16 -0.04 2.34 2.36 2avgA2 GLU 73 HG3 0.24 -0.12 -0.01 -0.04 2.34 2.41 2avgA2 LEU 74 H 0.06 0.85 0.40 -0.55 8.37 9.14 2avgA2 LEU 74 HA -0.10 0.36 1.05 -0.75 4.35 4.91 2avgA2 LEU 74 HB2 0.17 -0.22 0.23 -0.04 1.64 1.78 2avgA2 LEU 74 HB3 0.03 -0.03 -0.08 -0.04 1.64 1.52 2avgA2 LEU 74 HG -0.20 0.01 -0.07 -0.04 1.64 1.34 2avgA2 LEU 74 HD13 -0.13 -0.01 -0.10 -0.04 0.93 0.65 2avgA2 LEU 74 HD23 -1.23 -0.03 -0.28 -0.04 0.89 -0.69 2avgA2 HIS 75 H 0.04 0.84 0.30 -0.55 8.41 9.03 2avgA2 HIS 75 HA -0.08 0.19 0.96 -0.75 4.63 4.95 2avgA2 HIS 75 HB2 -0.16 -0.04 0.24 -0.04 3.26 3.27 2avgA2 HIS 75 HB3 -0.09 0.02 0.08 -0.04 3.20 3.16 2avgA2 HIS 75 HD2 -0.05 0.02 -0.64 -0.04 6.97 6.25 2avgA2 HIS 75 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.61 2avgA2 ILE 76 H -0.06 0.53 0.05 -0.55 8.25 8.22 2avgA2 ILE 76 HA -0.02 0.46 1.35 -0.75 4.18 5.21 2avgA2 ILE 76 HB 0.04 -0.01 0.05 -0.04 1.89 1.94 2avgA2 ILE 76 HG12 -0.07 -0.02 -0.21 -0.04 1.49 1.14 2avgA2 ILE 76 HG13 0.04 -0.07 -0.31 -0.04 1.21 0.83 2avgA2 ILE 76 HG23 0.09 -0.02 -0.21 -0.04 0.93 0.74 2avgA2 ILE 76 HD13 0.18 -0.01 -0.13 -0.04 0.88 0.89 2avgA2 THR 77 H 0.07 0.87 0.28 -0.55 8.28 8.94 2avgA2 THR 77 HA 0.03 -0.09 1.00 -0.75 4.39 4.58 2avgA2 THR 77 HB 0.04 0.11 0.19 -0.04 4.32 4.61 2avgA2 THR 77 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.08 2avgA2 ASP 78 H 0.05 0.67 0.21 -0.55 8.40 8.79 2avgA2 ASP 78 HA 0.07 -0.17 0.26 -0.75 4.63 4.04 2avgA2 ASP 78 HB2 0.05 -0.03 0.03 -0.04 2.71 2.72 2avgA2 ASP 78 HB3 0.05 0.15 0.03 -0.04 2.70 2.88 2avgA2 ALA 79 H 0.12 0.03 -0.21 -0.55 8.40 7.80 2avgA2 ALA 79 HA 0.44 0.09 0.29 -0.75 4.34 4.40 2avgA2 ALA 79 HB3 0.24 0.02 -0.18 -0.04 1.41 1.45 2avgA2 GLN 80 H 0.28 0.20 0.16 -0.55 8.47 8.57 2avgA2 GLN 80 HA -0.04 0.17 0.55 -0.75 4.36 4.29 2avgA2 GLN 80 HB2 -0.30 0.12 0.10 -0.04 2.15 2.02 2avgA2 GLN 80 HB3 -1.22 -0.01 0.09 -0.04 2.02 0.83 2avgA2 GLN 80 HG2 -0.47 0.08 -0.15 -0.04 2.40 1.83 2avgA2 GLN 80 HG3 -0.20 -0.69 -0.38 -0.04 2.39 1.08 2avgA2 GLN 80 HE21 -0.07 0.06 -0.02 -0.04 6.97 6.90 2avgA2 GLN 80 HE22 -0.07 0.01 -0.05 -0.04 7.69 7.54 2avgA2 PRO 81 HA 0.09 0.10 0.23 -0.51 4.44 4.35 2avgA2 PRO 81 HB2 0.03 0.05 0.04 -0.04 2.28 2.36 2avgA2 PRO 81 HB3 0.04 0.01 0.11 -0.04 2.02 2.14 2avgA2 PRO 81 HG2 -0.00 0.04 0.04 -0.04 2.03 2.06 2avgA2 PRO 81 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 2avgA2 PRO 81 HD2 -0.04 0.09 0.21 -0.04 3.68 3.90 2avgA2 PRO 81 HD3 0.02 0.22 0.20 -0.04 3.65 4.04 2avgA2 ALA 82 H -0.03 0.06 -0.69 -0.55 8.40 7.20 2avgA2 ALA 82 HA 0.12 0.23 0.76 -0.75 4.34 4.70 2avgA2 ALA 82 HB3 0.07 0.02 0.03 -0.04 1.41 1.48 2avgA2 PHE 83 H 0.18 0.51 -0.35 -0.55 8.34 8.12 2avgA2 PHE 83 HA -0.02 0.11 0.73 -0.75 4.62 4.69 2avgA2 PHE 83 HB2 0.10 0.33 0.01 -0.04 3.15 3.55 2avgA2 PHE 83 HB3 0.10 -0.09 -0.03 -0.04 3.06 3.00 2avgA2 PHE 83 HD2 -0.21 -0.05 0.02 -0.04 7.28 7.00 2avgA2 PHE 83 HE2 -0.44 0.05 -0.05 -0.04 7.38 6.90 2avgA2 PHE 83 HZ -0.03 0.04 -0.06 -0.04 7.32 7.23 2avgA2 THR 84 H 0.22 0.15 -0.21 -0.55 8.28 7.89 2avgA2 THR 84 HA 0.20 0.32 0.71 -0.75 4.39 4.87 2avgA2 THR 84 HB 0.13 0.04 0.22 -0.04 4.32 4.66 2avgA2 THR 84 HG23 0.10 -0.01 -0.04 -0.04 1.22 1.24 2avgA2 GLY 85 H 0.20 0.37 0.51 -0.55 8.43 8.97 2avgA2 GLY 85 HA2 0.11 0.15 0.44 -0.51 4.01 4.20 2avgA2 GLY 85 HA3 0.08 -0.22 0.45 -0.51 4.01 3.81 2avgA2 GLY 86 H -0.03 0.15 -0.41 -0.55 8.43 7.60 2avgA2 GLY 86 HA2 0.10 0.10 0.95 -0.51 4.01 4.65 2avgA2 GLY 86 HA3 0.01 0.05 -0.00 -0.51 4.01 3.55 2avgA2 TYR 87 H 0.09 0.51 0.25 -0.55 8.29 8.60 2avgA2 TYR 87 HA -0.27 0.15 0.46 -0.75 4.56 4.15 2avgA2 TYR 87 HB2 -0.96 0.10 0.12 -0.04 3.06 2.28 2avgA2 TYR 87 HB3 -0.32 0.08 0.12 -0.04 2.98 2.82 2avgA2 TYR 87 HD2 -0.21 0.07 0.03 -0.04 7.15 7.00 2avgA2 TYR 87 HE2 -0.04 0.04 -0.05 -0.04 6.85 6.76 2avgA2 ARG 88 H -0.08 0.56 0.36 -0.55 8.46 8.75 2avgA2 ARG 88 HA -0.51 0.29 1.04 -0.75 4.34 4.40 2avgA2 ARG 88 HB2 -0.01 -0.07 0.02 -0.04 1.90 1.80 2avgA2 ARG 88 HB3 -0.14 0.05 0.03 -0.04 1.80 1.70 2avgA2 ARG 88 HG2 -0.17 0.00 -0.16 -0.04 1.67 1.30 2avgA2 ARG 88 HG3 -0.03 0.09 -0.30 -0.04 1.67 1.39 2avgA2 ARG 88 HD2 -0.40 -0.01 -0.07 -0.04 3.22 2.69 2avgA2 ARG 88 HD3 -0.19 -0.01 -0.08 -0.04 3.22 2.90 2avgA2 CYS 89 H -0.04 0.50 0.31 -0.55 8.50 8.73 2avgA2 CYS 89 HA -0.42 0.26 0.54 -0.75 4.58 4.21 2avgA2 CYS 89 HB2 0.04 -0.07 0.09 -0.04 2.97 3.00 2avgA2 CYS 89 HB3 -0.40 -0.00 -0.06 -0.04 2.97 2.47 2avgA2 GLU 90 H -0.24 0.57 0.10 -0.55 8.60 8.48 2avgA2 GLU 90 HA -0.34 0.18 1.05 -0.75 4.29 4.42 2avgA2 GLU 90 HB2 -0.15 -0.01 -0.06 -0.04 2.09 1.83 2avgA2 GLU 90 HB3 -0.12 0.02 0.19 -0.04 1.99 2.04 2avgA2 GLU 90 HG2 -0.15 0.02 -0.16 -0.04 2.34 2.01 2avgA2 GLU 90 HG3 -0.21 0.02 0.03 -0.04 2.34 2.14 2avgA2 VAL 91 H -0.45 0.45 0.20 -0.55 8.24 7.90 2avgA2 VAL 91 HA -0.14 0.32 1.07 -0.75 4.13 4.63 2avgA2 VAL 91 HB -0.02 -0.04 -0.14 -0.04 2.12 1.88 2avgA2 VAL 91 HG13 -0.14 0.00 -0.13 -0.04 0.97 0.65 2avgA2 VAL 91 HG23 0.03 -0.00 -0.41 -0.04 0.95 0.52 2avgA2 SER 92 H -0.05 0.75 0.26 -0.55 8.46 8.87 2avgA2 SER 92 HA 0.10 0.19 1.03 -0.75 4.49 5.06 2avgA2 SER 92 HB2 0.14 0.00 -0.13 -0.04 3.95 3.93 2avgA2 SER 92 HB3 0.05 0.01 0.20 -0.04 3.93 4.15 2avgA2 THR 93 H 0.08 0.62 0.26 -0.55 8.28 8.68 2avgA2 THR 93 HA 0.05 0.23 0.86 -0.75 4.39 4.77 2avgA2 THR 93 HB 0.06 -0.11 -0.01 -0.04 4.32 4.22 2avgA2 THR 93 HG23 0.07 0.01 -0.00 -0.04 1.22 1.26 2avgA2 LYS 94 H 0.04 0.21 0.15 -0.55 8.42 8.27 2avgA2 LYS 94 HA 0.03 0.06 0.44 -0.75 4.32 4.10 2avgA2 LYS 94 HB2 0.03 0.09 0.06 -0.04 1.87 2.01 2avgA2 LYS 94 HB3 0.03 -0.14 0.21 -0.04 1.79 1.85 2avgA2 LYS 94 HG2 0.04 0.19 0.08 -0.04 1.46 1.73 2avgA2 LYS 94 HG3 0.05 -0.00 -0.06 -0.04 1.46 1.41 2avgA2 LYS 94 HD2 0.05 0.14 -0.06 -0.04 1.69 1.78 2avgA2 LYS 94 HD3 0.05 -0.40 -0.13 -0.04 1.68 1.16 2avgA2 LYS 94 HE2 0.04 -0.12 -0.02 -0.04 2.99 2.85 2avgA2 LYS 94 HE3 0.03 0.15 0.05 -0.04 2.99 3.19 2avgA2 ASP 95 H 0.05 -0.15 0.18 -0.55 8.40 7.94 2avgA2 ASP 95 HA 0.03 0.19 0.77 -0.75 4.63 4.87 2avgA2 ASP 95 HB2 0.02 -0.00 -0.25 -0.04 2.71 2.44 2avgA2 ASP 95 HB3 0.03 -0.18 0.02 -0.04 2.70 2.53 2avgA2 LYS 96 H 0.06 0.16 0.21 -0.55 8.42 8.29 2avgA2 LYS 96 HA 0.07 0.15 1.05 -0.75 4.32 4.83 2avgA2 LYS 96 HB2 0.05 -0.03 0.12 -0.04 1.87 1.97 2avgA2 LYS 96 HB3 0.05 0.01 -0.02 -0.04 1.79 1.79 2avgA2 LYS 96 HG2 0.04 0.04 0.08 -0.04 1.46 1.58 2avgA2 LYS 96 HG3 0.04 -0.09 0.10 -0.04 1.46 1.47 2avgA2 LYS 96 HD2 0.05 -0.42 0.14 -0.04 1.69 1.41 2avgA2 LYS 96 HD3 0.04 0.15 0.08 -0.04 1.68 1.91 2avgA2 LYS 96 HE2 0.03 0.04 0.08 -0.04 2.99 3.11 2avgA2 LYS 96 HE3 0.04 0.06 0.10 -0.04 2.99 3.15 2avgA2 PHE 97 H 0.12 0.20 0.28 -0.55 8.34 8.39 2avgA2 PHE 97 HA -0.06 0.34 1.02 -0.75 4.62 5.16 2avgA2 PHE 97 HB2 -0.04 0.01 -0.14 -0.04 3.15 2.94 2avgA2 PHE 97 HB3 -0.06 -0.03 0.06 -0.04 3.06 3.00 2avgA2 PHE 97 HD2 -0.07 -0.04 -0.04 -0.04 7.28 7.09 2avgA2 PHE 97 HE2 -0.08 -0.03 -0.08 -0.04 7.38 7.15 2avgA2 PHE 97 HZ -0.08 -0.02 -0.06 -0.04 7.32 7.12 2avgA2 ASP 98 H -1.00 0.55 0.33 -0.55 8.40 7.74 2avgA2 ASP 98 HA -0.34 0.08 0.37 -0.75 4.63 3.99 2avgA2 ASP 98 HB2 -0.26 0.04 -0.18 -0.04 2.71 2.27 2avgA2 ASP 98 HB3 -0.99 -0.04 -0.10 -0.04 2.70 1.54 2avgA2 CYS 99 H -0.60 0.28 0.25 -0.55 8.50 7.88 2avgA2 CYS 99 HA -0.54 0.18 0.83 -0.75 4.58 4.30 2avgA2 CYS 99 HB2 -0.18 0.09 0.15 -0.04 2.97 2.99 2avgA2 CYS 99 HB3 -0.35 0.02 -0.04 -0.04 2.97 2.56 2avgA2 SER 100 H -0.03 0.70 0.43 -0.55 8.46 9.02 2avgA2 SER 100 HA 0.17 0.17 0.98 -0.75 4.49 5.05 2avgA2 SER 100 HB2 0.34 0.13 0.02 -0.04 3.95 4.40 2avgA2 SER 100 HB3 0.72 0.01 -0.09 -0.04 3.93 4.54 2avgA2 ASN 101 H 0.20 0.23 0.16 -0.55 8.53 8.57 2avgA2 ASN 101 HA -0.12 0.24 0.96 -0.75 4.76 5.09 2avgA2 ASN 101 HB2 -0.01 0.01 -0.02 -0.04 2.88 2.81 2avgA2 ASN 101 HB3 -0.00 0.01 -0.10 -0.04 2.79 2.65 2avgA2 ASN 101 HD21 0.04 -0.01 -0.01 -0.04 7.03 7.02 2avgA2 ASN 101 HD22 0.03 0.01 -0.06 -0.04 7.74 7.67 2avgA2 PHE 102 H -0.48 0.58 0.10 -0.55 8.34 7.99 2avgA2 PHE 102 HA 0.09 0.04 0.80 -0.75 4.62 4.79 2avgA2 PHE 102 HB2 0.19 0.22 -0.55 -0.04 3.15 2.97 2avgA2 PHE 102 HB3 0.10 0.16 -0.33 -0.04 3.06 2.94 2avgA2 PHE 102 HD2 -0.36 -0.07 -0.42 -0.04 7.28 6.40 2avgA2 PHE 102 HE2 -0.02 -0.09 -0.21 -0.04 7.38 7.01 2avgA2 PHE 102 HZ -0.59 0.02 -0.49 -0.04 7.32 6.22 2avgA2 ASN 103 H 0.20 0.10 0.15 -0.55 8.53 8.43 2avgA2 ASN 103 HA 0.16 0.11 0.95 -0.75 4.76 5.23 2avgA2 ASN 103 HB2 0.13 0.07 0.00 -0.04 2.88 3.04 2avgA2 ASN 103 HB3 0.09 -0.00 -0.02 -0.04 2.79 2.82 2avgA2 ASN 103 HD21 0.07 0.04 -0.06 -0.04 7.03 7.05 2avgA2 ASN 103 HD22 0.08 0.00 -0.01 -0.04 7.74 7.78 2avgA2 LEU 104 H 0.26 0.59 0.25 -0.55 8.37 8.92 2avgA2 LEU 104 HA 0.21 0.46 1.10 -0.75 4.35 5.37 2avgA2 LEU 104 HB2 0.30 0.07 -0.08 -0.04 1.64 1.89 2avgA2 LEU 104 HB3 0.58 -0.08 0.03 -0.04 1.64 2.13 2avgA2 LEU 104 HG 0.23 -0.03 -0.69 -0.04 1.64 1.10 2avgA2 LEU 104 HD13 0.11 0.02 -0.21 -0.04 0.93 0.81 2avgA2 LEU 104 HD23 0.39 -0.01 -0.33 -0.04 0.89 0.90 2avgA2 THR 105 H 0.16 0.66 0.30 -0.55 8.28 8.86 2avgA2 THR 105 HA 0.15 0.15 1.02 -0.75 4.39 4.95 2avgA2 THR 105 HB 0.22 -0.08 0.23 -0.04 4.32 4.66 2avgA2 THR 105 HG23 0.02 0.02 -0.09 -0.04 1.22 1.14 2avgA2 VAL 106 H 0.18 0.16 -0.03 -0.55 8.24 8.01 2avgA2 VAL 106 HA 0.19 0.54 0.87 -0.75 4.13 4.97 2avgA2 VAL 106 HB 0.22 -0.04 -0.18 -0.04 2.12 2.07 2avgA2 VAL 106 HG13 0.18 0.09 0.08 -0.04 0.97 1.27 2avgA2 VAL 106 HG23 0.14 0.03 -0.61 -0.04 0.95 0.47 2avgA2 HIS 107 H 0.26 0.92 0.31 -0.55 8.41 9.35 2avgA2 HIS 107 HA 0.05 0.03 0.42 -0.75 4.63 4.37 2avgA2 HIS 107 HB2 0.03 -0.08 -0.02 -0.04 3.26 3.15 2avgA2 HIS 107 HB3 0.03 0.04 -0.08 -0.04 3.20 3.15 2avgA2 HIS 107 HD2 0.05 0.36 -0.14 -0.04 6.97 7.20 2avgA2 HIS 107 HE1 0.02 0.01 -0.04 -0.04 7.75 7.70 2avgA2 GLU 108 H 0.05 0.33 0.30 -0.55 8.60 8.73 2avgA2 GLU 108 HA 0.06 0.12 0.72 -0.75 4.29 4.43 2avgA2 GLU 108 HB2 0.04 0.10 0.21 -0.04 2.09 2.40 2avgA2 GLU 108 HB3 0.02 -0.10 0.26 -0.04 1.99 2.13 2avgA2 GLU 108 HG2 0.02 -0.16 -0.04 -0.04 2.34 2.11 2avgA2 GLU 108 HG3 0.02 0.03 0.09 -0.04 2.34 2.45 2avgA2 ALA 109 H 0.01 0.12 0.09 -0.55 8.40 8.08 2avgA2 ALA 109 HA 0.02 0.03 0.28 -0.75 4.34 3.92 2avgA2 ALA 109 HB3 0.06 0.05 -0.06 -0.04 1.41 1.42 2avgA2 MET 110 H 0.02 -0.06 -0.75 -0.55 8.47 7.13 2avgA2 MET 110 HA 0.02 0.21 0.40 -0.75 4.52 4.40 2avgA2 MET 110 HB2 0.02 0.11 -0.02 -0.04 2.15 2.22 2avgA2 MET 110 HB3 0.01 -0.06 0.02 -0.04 2.03 1.96 2avgA2 MET 110 HG2 0.01 -0.01 0.03 -0.04 2.63 2.61 2avgA2 MET 110 HG3 0.01 0.04 0.03 -0.04 2.56 2.61 2avgA2 MET 110 HE3 0.00 0.00 0.01 -0.04 2.10 2.07