============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 19 1.000 8.881 1.842 8.238 -99.200 -91.000 PHE 46 1.000 -1.300 -7.011 4.628 -99.200 -91.000 HIS 61 0.900 -7.467 2.610 4.830 -99.200 -91.000 PHE 71 1.000 -6.200 -4.362 -1.450 -99.200 -91.000 PHE 76 1.000 -10.226 10.544 7.334 -99.200 -91.000 TRP 81 1.040 -12.553 7.162 6.487 -99.200 -91.000 TRP6 81 1.020 -10.526 6.335 5.609 -99.200 -91.000 PHE 91 1.000 -6.932 -10.742 0.763 -99.200 -91.000 PHE 93 1.000 -1.928 -8.572 0.248 -99.200 -91.000 TYR 98 0.840 9.130 -11.318 0.351 -99.200 -91.000 PHE 99 1.000 2.442 -8.230 2.000 -99.200 -91.000 TYR 104 0.840 4.576 3.625 -12.857 -99.200 -91.000 PHE 110 1.000 -0.833 7.368 -5.580 -99.200 -91.000 HIS 118 0.900 -2.326 -3.260 -11.764 -99.200 -91.000 TYR 122 0.840 -8.437 4.534 -4.384 -99.200 -91.000 HIS 124 0.900 -2.499 9.716 -9.885 -99.200 -91.000 PHE 126 1.000 -2.359 14.537 -1.241 -99.200 -91.000 HIS 142 0.900 9.490 -9.508 9.716 -99.200 -91.000 TRP 149 1.040 12.839 0.752 -8.316 -99.200 -91.000 TRP6 149 1.020 12.528 -0.954 -6.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yroA7 GLY 1 HA2 0.01 -0.05 0.21 -0.51 4.01 3.66 2yroA7 GLY 1 HA3 0.01 -0.01 0.20 -0.51 4.01 3.70 2yroA7 SER 2 H 0.01 0.16 0.03 -0.55 8.46 8.11 2yroA7 SER 2 HA 0.01 0.13 0.53 -0.75 4.49 4.41 2yroA7 SER 2 HB2 0.01 -0.01 0.14 -0.04 3.95 4.05 2yroA7 SER 2 HB3 0.01 0.03 0.20 -0.04 3.93 4.13 2yroA7 SER 3 H 0.01 0.47 -0.80 -0.55 8.46 7.60 2yroA7 SER 3 HA 0.01 0.04 0.31 -0.75 4.49 4.09 2yroA7 SER 3 HB2 0.01 -0.00 -0.11 -0.04 3.95 3.81 2yroA7 SER 3 HB3 0.01 -0.02 0.00 -0.04 3.93 3.87 2yroA7 GLY 4 H 0.01 0.12 -0.18 -0.55 8.43 7.84 2yroA7 GLY 4 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 2yroA7 GLY 4 HA3 0.01 0.10 0.57 -0.51 4.01 4.19 2yroA7 SER 5 H 0.01 0.26 0.23 -0.55 8.46 8.42 2yroA7 SER 5 HA 0.01 0.03 0.33 -0.75 4.49 4.11 2yroA7 SER 5 HB2 0.01 0.22 0.21 -0.04 3.95 4.35 2yroA7 SER 5 HB3 0.01 -0.03 0.14 -0.04 3.93 4.00 2yroA7 SER 6 H 0.01 0.00 0.00 -0.55 8.46 7.93 2yroA7 SER 6 HA 0.01 0.15 0.53 -0.75 4.49 4.42 2yroA7 SER 6 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 2yroA7 SER 6 HB3 0.01 -0.01 0.04 -0.04 3.93 3.92 2yroA7 GLY 7 H 0.00 0.10 0.02 -0.55 8.43 8.00 2yroA7 GLY 7 HA2 0.00 0.06 0.51 -0.51 4.01 4.07 2yroA7 GLY 7 HA3 0.00 0.04 0.36 -0.51 4.01 3.90 2yroA7 PRO 8 HA -0.01 0.06 0.44 -0.51 4.44 4.42 2yroA7 PRO 8 HB2 -0.03 0.12 0.08 -0.04 2.28 2.41 2yroA7 PRO 8 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 2yroA7 PRO 8 HG2 -0.03 0.04 -0.06 -0.04 2.03 1.95 2yroA7 PRO 8 HG3 -0.01 0.06 0.00 -0.04 2.03 2.04 2yroA7 PRO 8 HD2 -0.00 0.11 0.08 -0.04 3.68 3.83 2yroA7 PRO 8 HD3 -0.00 0.06 0.07 -0.04 3.65 3.74 2yroA7 LYS 9 H -0.02 0.10 0.17 -0.55 8.42 8.11 2yroA7 LYS 9 HA -0.01 0.25 0.86 -0.75 4.32 4.66 2yroA7 LYS 9 HB2 -0.01 -0.04 0.03 -0.04 1.87 1.80 2yroA7 LYS 9 HB3 -0.01 -0.06 0.10 -0.04 1.79 1.79 2yroA7 LYS 9 HG2 -0.00 0.10 -0.02 -0.04 1.46 1.49 2yroA7 LYS 9 HG3 -0.01 0.03 -0.20 -0.04 1.46 1.24 2yroA7 LYS 9 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.64 2yroA7 LYS 9 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.57 2yroA7 LYS 9 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2yroA7 LYS 9 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 2yroA7 SER 10 H -0.01 0.28 0.14 -0.55 8.46 8.32 2yroA7 SER 10 HA -0.03 0.01 0.53 -0.75 4.49 4.24 2yroA7 SER 10 HB2 -0.03 -0.02 -0.19 -0.04 3.95 3.67 2yroA7 SER 10 HB3 -0.01 0.07 -0.11 -0.04 3.93 3.84 2yroA7 GLY 11 H -0.00 0.01 0.14 -0.55 8.43 8.03 2yroA7 GLY 11 HA2 0.01 0.24 0.96 -0.51 4.01 4.71 2yroA7 GLY 11 HA3 0.00 -0.02 0.29 -0.51 4.01 3.77 2yroA7 THR 12 H 0.01 -0.09 0.14 -0.55 8.28 7.79 2yroA7 THR 12 HA 0.01 0.05 0.34 -0.75 4.39 4.04 2yroA7 THR 12 HB 0.02 0.12 0.03 -0.04 4.32 4.45 2yroA7 THR 12 HG23 0.00 -0.01 0.07 -0.04 1.22 1.24 2yroA7 PRO 13 HA 0.02 0.07 0.53 -0.51 4.44 4.54 2yroA7 PRO 13 HB2 0.02 0.06 0.08 -0.04 2.28 2.39 2yroA7 PRO 13 HB3 0.01 0.01 0.15 -0.04 2.02 2.14 2yroA7 PRO 13 HG2 0.02 0.02 0.17 -0.04 2.03 2.20 2yroA7 PRO 13 HG3 0.01 0.01 0.12 -0.04 2.03 2.13 2yroA7 PRO 13 HD2 0.01 0.02 0.21 -0.04 3.68 3.89 2yroA7 PRO 13 HD3 0.01 0.11 0.19 -0.04 3.65 3.92 2yroA7 GLN 14 H 0.02 0.11 0.24 -0.55 8.47 8.29 2yroA7 GLN 14 HA -0.02 0.48 1.04 -0.75 4.36 5.11 2yroA7 GLN 14 HB2 -0.08 0.25 0.37 -0.04 2.15 2.65 2yroA7 GLN 14 HB3 0.12 -0.10 0.04 -0.04 2.02 2.03 2yroA7 GLN 14 HG2 0.09 -0.08 -0.05 -0.04 2.40 2.32 2yroA7 GLN 14 HG3 0.06 0.05 0.05 -0.04 2.39 2.52 2yroA7 GLN 14 HE21 0.00 -0.05 0.06 -0.04 6.97 6.94 2yroA7 GLN 14 HE22 -0.02 -0.07 -0.18 -0.04 7.69 7.37 2yroA7 LEU 15 H -0.14 0.42 0.20 -0.55 8.37 8.29 2yroA7 LEU 15 HA -0.00 0.18 0.91 -0.75 4.35 4.68 2yroA7 LEU 15 HB2 -0.31 -0.04 -0.09 -0.04 1.64 1.16 2yroA7 LEU 15 HB3 0.12 -0.03 0.09 -0.04 1.64 1.78 2yroA7 LEU 15 HG -0.13 0.07 -0.22 -0.04 1.64 1.32 2yroA7 LEU 15 HD13 -0.86 -0.04 -0.11 -0.04 0.93 -0.11 2yroA7 LEU 15 HD23 0.18 0.02 -0.06 -0.04 0.89 0.99 2yroA7 SER 16 H 0.07 0.17 0.16 -0.55 8.46 8.31 2yroA7 SER 16 HA -0.06 0.16 0.98 -0.75 4.49 4.81 2yroA7 SER 16 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 2yroA7 SER 16 HB3 0.00 0.11 -0.02 -0.04 3.93 3.98 2yroA7 LEU 17 H -0.02 0.14 0.17 -0.55 8.37 8.12 2yroA7 LEU 17 HA 0.09 0.01 0.53 -0.75 4.35 4.23 2yroA7 LEU 17 HB2 0.01 0.06 0.16 -0.04 1.64 1.83 2yroA7 LEU 17 HB3 0.04 -0.04 0.23 -0.04 1.64 1.83 2yroA7 LEU 17 HG -0.03 -0.03 -0.06 -0.04 1.64 1.48 2yroA7 LEU 17 HD13 -0.02 -0.02 0.07 -0.04 0.93 0.92 2yroA7 LEU 17 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.84 2yroA7 PRO 18 HA 0.06 0.08 0.57 -0.51 4.44 4.64 2yroA7 PRO 18 HB2 0.02 0.02 -0.07 -0.04 2.28 2.21 2yroA7 PRO 18 HB3 0.03 -0.03 0.11 -0.04 2.02 2.09 2yroA7 PRO 18 HG2 0.01 0.03 0.14 -0.04 2.03 2.16 2yroA7 PRO 18 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 2yroA7 PRO 18 HD2 0.01 0.13 0.32 -0.04 3.68 4.10 2yroA7 PRO 18 HD3 0.01 0.05 0.24 -0.04 3.65 3.91 2yroA7 PHE 19 H 0.18 0.48 0.33 -0.55 8.34 8.77 2yroA7 PHE 19 HA -0.01 0.23 0.79 -0.75 4.62 4.89 2yroA7 PHE 19 HB2 -0.02 0.02 -0.03 -0.04 3.15 3.09 2yroA7 PHE 19 HB3 0.00 -0.10 0.25 -0.04 3.06 3.18 2yroA7 PHE 19 HD2 0.00 0.00 -0.01 -0.04 7.28 7.24 2yroA7 PHE 19 HE2 0.01 0.01 -0.06 -0.04 7.38 7.29 2yroA7 PHE 19 HZ 0.01 0.01 -0.06 -0.04 7.32 7.24 2yroA7 ALA 20 H -0.21 0.35 0.19 -0.55 8.40 8.18 2yroA7 ALA 20 HA -0.23 0.25 1.05 -0.75 4.34 4.66 2yroA7 ALA 20 HB3 -0.09 -0.01 0.03 -0.04 1.41 1.29 2yroA7 ALA 21 H -0.44 0.54 0.20 -0.55 8.40 8.17 2yroA7 ALA 21 HA -0.19 0.15 0.81 -0.75 4.34 4.36 2yroA7 ALA 21 HB3 -0.38 0.00 -0.07 -0.04 1.41 0.92 2yroA7 ARG 22 H -0.07 0.18 0.17 -0.55 8.46 8.19 2yroA7 ARG 22 HA -0.02 0.04 0.93 -0.75 4.34 4.53 2yroA7 ARG 22 HB2 -0.02 -0.06 0.10 -0.04 1.90 1.88 2yroA7 ARG 22 HB3 -0.00 0.24 0.12 -0.04 1.80 2.12 2yroA7 ARG 22 HG2 -0.01 0.09 0.14 -0.04 1.67 1.84 2yroA7 ARG 22 HG3 -0.04 -0.16 -0.13 -0.04 1.67 1.31 2yroA7 ARG 22 HD2 -0.01 0.05 0.01 -0.04 3.22 3.24 2yroA7 ARG 22 HD3 -0.01 -0.07 -0.02 -0.04 3.22 3.08 2yroA7 LEU 23 H 0.02 0.14 -0.09 -0.55 8.37 7.89 2yroA7 LEU 23 HA 0.04 0.04 0.54 -0.75 4.35 4.21 2yroA7 LEU 23 HB2 0.03 0.19 0.11 -0.04 1.64 1.93 2yroA7 LEU 23 HB3 0.04 -0.04 0.05 -0.04 1.64 1.65 2yroA7 LEU 23 HG 0.04 -0.07 -0.12 -0.04 1.64 1.45 2yroA7 LEU 23 HD13 0.04 0.01 -0.03 -0.04 0.93 0.90 2yroA7 LEU 23 HD23 0.07 0.00 -0.15 -0.04 0.89 0.76 2yroA7 ASN 24 H 0.03 0.13 0.18 -0.55 8.53 8.32 2yroA7 ASN 24 HA 0.02 0.04 0.32 -0.75 4.76 4.39 2yroA7 ASN 24 HB2 0.03 -0.00 0.03 -0.04 2.88 2.89 2yroA7 ASN 24 HB3 0.02 0.01 0.10 -0.04 2.79 2.88 2yroA7 ASN 24 HD21 0.04 0.01 0.05 -0.04 7.03 7.08 2yroA7 ASN 24 HD22 0.04 0.01 0.07 -0.04 7.74 7.82 2yroA7 THR 25 H 0.03 -0.02 -0.50 -0.55 8.28 7.24 2yroA7 THR 25 HA 0.02 0.23 0.90 -0.75 4.39 4.78 2yroA7 THR 25 HB 0.02 0.09 -0.02 -0.04 4.32 4.38 2yroA7 THR 25 HG23 0.02 0.01 -0.16 -0.04 1.22 1.05 2yroA7 PRO 26 HA 0.03 0.05 0.37 -0.51 4.44 4.37 2yroA7 PRO 26 HB2 0.02 0.10 -0.12 -0.04 2.28 2.24 2yroA7 PRO 26 HB3 0.02 -0.01 -0.05 -0.04 2.02 1.94 2yroA7 PRO 26 HG2 0.01 -0.01 0.13 -0.04 2.03 2.13 2yroA7 PRO 26 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 2yroA7 PRO 26 HD2 0.02 0.05 0.20 -0.04 3.68 3.90 2yroA7 PRO 26 HD3 0.02 0.16 0.17 -0.04 3.65 3.96 2yroA7 MET 27 H 0.04 0.31 0.25 -0.55 8.47 8.53 2yroA7 MET 27 HA 0.01 0.05 0.38 -0.75 4.52 4.20 2yroA7 MET 27 HB2 -0.00 -0.12 0.13 -0.04 2.15 2.11 2yroA7 MET 27 HB3 0.02 0.01 0.12 -0.04 2.03 2.15 2yroA7 MET 27 HG2 0.07 0.19 0.12 -0.04 2.63 2.97 2yroA7 MET 27 HG3 0.08 0.07 -0.25 -0.04 2.56 2.42 2yroA7 MET 27 HE3 -0.07 -0.04 0.02 -0.04 2.10 1.97 2yroA7 GLY 28 H -0.02 0.12 0.13 -0.55 8.43 8.11 2yroA7 GLY 28 HA2 0.02 0.02 0.28 -0.51 4.01 3.83 2yroA7 GLY 28 HA3 -0.01 0.14 0.46 -0.51 4.01 4.09 2yroA7 PRO 29 HA -0.13 -0.01 0.57 -0.51 4.44 4.36 2yroA7 PRO 29 HB2 -0.04 0.09 0.00 -0.04 2.28 2.30 2yroA7 PRO 29 HB3 -0.06 -0.06 0.13 -0.04 2.02 1.99 2yroA7 PRO 29 HG2 -0.03 0.08 0.10 -0.04 2.03 2.14 2yroA7 PRO 29 HG3 -0.05 0.04 0.09 -0.04 2.03 2.08 2yroA7 PRO 29 HD2 -0.03 0.20 0.13 -0.04 3.68 3.94 2yroA7 PRO 29 HD3 -0.05 0.05 0.16 -0.04 3.65 3.77 2yroA7 GLY 30 H -0.17 0.73 0.44 -0.55 8.43 8.87 2yroA7 GLY 30 HA2 0.14 -0.01 0.43 -0.51 4.01 4.07 2yroA7 GLY 30 HA3 0.05 0.12 0.56 -0.51 4.01 4.22 2yroA7 ARG 31 H -0.04 0.16 -0.93 -0.55 8.46 7.10 2yroA7 ARG 31 HA -0.01 0.10 0.51 -0.75 4.34 4.19 2yroA7 ARG 31 HB2 -0.06 0.03 0.06 -0.04 1.90 1.89 2yroA7 ARG 31 HB3 -0.05 -0.01 -0.04 -0.04 1.80 1.66 2yroA7 ARG 31 HG2 -0.01 0.15 -0.23 -0.04 1.67 1.54 2yroA7 ARG 31 HG3 -0.01 -0.05 -0.08 -0.04 1.67 1.49 2yroA7 ARG 31 HD2 0.01 0.06 -0.13 -0.04 3.22 3.12 2yroA7 ARG 31 HD3 0.00 -0.03 -0.16 -0.04 3.22 2.99 2yroA7 THR 32 H -0.19 0.30 0.21 -0.55 8.28 8.05 2yroA7 THR 32 HA -0.14 0.35 1.10 -0.75 4.39 4.94 2yroA7 THR 32 HB -0.93 0.02 0.24 -0.04 4.32 3.60 2yroA7 THR 32 HG23 -0.35 -0.01 -0.20 -0.04 1.22 0.63 2yroA7 VAL 33 H -0.17 0.60 0.28 -0.55 8.24 8.40 2yroA7 VAL 33 HA -0.22 0.25 1.07 -0.75 4.13 4.48 2yroA7 VAL 33 HB -0.05 -0.03 0.22 -0.04 2.12 2.21 2yroA7 VAL 33 HG13 0.00 0.02 -0.09 -0.04 0.97 0.87 2yroA7 VAL 33 HG23 -0.05 -0.01 -0.09 -0.04 0.95 0.75 2yroA7 VAL 34 H -0.25 0.54 0.38 -0.55 8.24 8.36 2yroA7 VAL 34 HA -0.05 0.40 1.12 -0.75 4.13 4.86 2yroA7 VAL 34 HB 0.05 -0.03 -0.01 -0.04 2.12 2.09 2yroA7 VAL 34 HG13 -0.49 -0.02 -0.20 -0.04 0.97 0.22 2yroA7 VAL 34 HG23 0.06 0.04 -0.00 -0.04 0.95 1.01 2yroA7 VAL 35 H 0.04 0.45 0.29 -0.55 8.24 8.47 2yroA7 VAL 35 HA -0.03 0.22 1.06 -0.75 4.13 4.63 2yroA7 VAL 35 HB 0.12 -0.09 0.21 -0.04 2.12 2.32 2yroA7 VAL 35 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.74 2yroA7 VAL 35 HG23 0.07 0.00 -0.25 -0.04 0.95 0.73 2yroA7 LYS 36 H -0.07 0.46 0.26 -0.55 8.42 8.51 2yroA7 LYS 36 HA -0.30 0.13 0.87 -0.75 4.32 4.26 2yroA7 LYS 36 HB2 -0.03 0.04 0.19 -0.04 1.87 2.04 2yroA7 LYS 36 HB3 0.01 0.04 0.04 -0.04 1.79 1.83 2yroA7 LYS 36 HG2 0.19 0.00 -0.04 -0.04 1.46 1.57 2yroA7 LYS 36 HG3 0.07 -0.08 -0.10 -0.04 1.46 1.32 2yroA7 LYS 36 HD2 0.13 0.02 -0.05 -0.04 1.69 1.75 2yroA7 LYS 36 HD3 0.16 0.00 -0.07 -0.04 1.68 1.73 2yroA7 LYS 36 HE2 0.14 0.01 -0.10 -0.04 2.99 3.00 2yroA7 LYS 36 HE3 0.12 -0.04 -0.11 -0.04 2.99 2.92 2yroA7 GLY 37 H -0.95 0.38 0.34 -0.55 8.43 7.66 2yroA7 GLY 37 HA2 -0.31 0.03 0.70 -0.51 4.01 3.92 2yroA7 GLY 37 HA3 -0.52 0.02 0.40 -0.51 4.01 3.40 2yroA7 GLU 38 H -0.23 0.55 0.31 -0.55 8.60 8.68 2yroA7 GLU 38 HA -0.25 0.22 0.98 -0.75 4.29 4.49 2yroA7 GLU 38 HB2 -0.22 -0.04 -0.01 -0.04 2.09 1.77 2yroA7 GLU 38 HB3 -0.10 0.07 -0.07 -0.04 1.99 1.86 2yroA7 GLU 38 HG2 -0.02 -0.00 -0.14 -0.04 2.34 2.14 2yroA7 GLU 38 HG3 -0.23 0.05 -0.33 -0.04 2.34 1.79 2yroA7 VAL 39 H 0.01 0.45 0.33 -0.55 8.24 8.47 2yroA7 VAL 39 HA -0.06 -0.02 0.61 -0.75 4.13 3.91 2yroA7 VAL 39 HB 0.05 0.03 0.26 -0.04 2.12 2.42 2yroA7 VAL 39 HG13 0.02 0.06 -0.10 -0.04 0.97 0.92 2yroA7 VAL 39 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.85 2yroA7 ASN 40 H 0.00 0.26 0.29 -0.55 8.53 8.54 2yroA7 ASN 40 HA 0.01 0.17 0.64 -0.75 4.76 4.83 2yroA7 ASN 40 HB2 0.02 0.09 0.10 -0.04 2.88 3.05 2yroA7 ASN 40 HB3 0.02 -0.07 -0.01 -0.04 2.79 2.69 2yroA7 ASN 40 HD21 0.02 0.10 -0.11 -0.04 7.03 6.99 2yroA7 ASN 40 HD22 0.03 0.01 -0.24 -0.04 7.74 7.50 2yroA7 ALA 41 H 0.02 0.20 0.14 -0.55 8.40 8.21 2yroA7 ALA 41 HA 0.03 0.15 0.15 -0.75 4.34 3.91 2yroA7 ALA 41 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2yroA7 ASN 42 H 0.02 0.03 -0.24 -0.55 8.53 7.79 2yroA7 ASN 42 HA 0.02 0.27 0.75 -0.75 4.76 5.05 2yroA7 ASN 42 HB2 0.01 -0.03 0.10 -0.04 2.88 2.92 2yroA7 ASN 42 HB3 0.01 0.03 0.15 -0.04 2.79 2.94 2yroA7 ASN 42 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 2yroA7 ASN 42 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 2yroA7 ALA 43 H 0.03 0.44 -0.63 -0.55 8.40 7.69 2yroA7 ALA 43 HA 0.03 0.08 0.74 -0.75 4.34 4.43 2yroA7 ALA 43 HB3 0.04 0.04 0.10 -0.04 1.41 1.54 2yroA7 LYS 44 H 0.03 0.07 0.20 -0.55 8.42 8.16 2yroA7 LYS 44 HA 0.02 0.22 0.79 -0.75 4.32 4.60 2yroA7 LYS 44 HB2 0.01 0.07 0.09 -0.04 1.87 2.00 2yroA7 LYS 44 HB3 0.01 -0.03 0.18 -0.04 1.79 1.91 2yroA7 LYS 44 HG2 -0.01 -0.11 -0.02 -0.04 1.46 1.27 2yroA7 LYS 44 HG3 -0.01 0.06 0.04 -0.04 1.46 1.51 2yroA7 LYS 44 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.63 2yroA7 LYS 44 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.59 2yroA7 LYS 44 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 2yroA7 LYS 44 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 2yroA7 SER 45 H 0.05 0.14 0.21 -0.55 8.46 8.31 2yroA7 SER 45 HA 0.12 0.05 0.35 -0.75 4.49 4.25 2yroA7 SER 45 HB2 -0.13 0.43 0.33 -0.04 3.95 4.54 2yroA7 SER 45 HB3 -0.04 -0.04 -0.05 -0.04 3.93 3.75 2yroA7 PHE 46 H -0.15 0.25 0.12 -0.55 8.34 8.01 2yroA7 PHE 46 HA -0.05 0.07 1.09 -0.75 4.62 4.97 2yroA7 PHE 46 HB2 -0.06 0.05 0.04 -0.04 3.15 3.14 2yroA7 PHE 46 HB3 -0.06 -0.13 -0.15 -0.04 3.06 2.68 2yroA7 PHE 46 HD2 -0.16 -0.04 -0.17 -0.04 7.28 6.87 2yroA7 PHE 46 HE2 -0.73 0.02 -0.17 -0.04 7.38 6.47 2yroA7 PHE 46 HZ -3.77 -0.01 -0.13 -0.04 7.32 3.37 2yroA7 ASN 47 H 0.14 0.36 0.32 -0.55 8.53 8.80 2yroA7 ASN 47 HA -0.22 0.16 0.81 -0.75 4.76 4.76 2yroA7 ASN 47 HB2 0.08 -0.03 -0.03 -0.04 2.88 2.87 2yroA7 ASN 47 HB3 -0.06 0.08 -0.17 -0.04 2.79 2.60 2yroA7 ASN 47 HD21 0.02 -0.08 -0.13 -0.04 7.03 6.80 2yroA7 ASN 47 HD22 -0.00 -0.03 -0.18 -0.04 7.74 7.49 2yroA7 VAL 48 H 0.02 0.65 0.23 -0.55 8.24 8.59 2yroA7 VAL 48 HA 0.13 0.10 1.10 -0.75 4.13 4.70 2yroA7 VAL 48 HB 0.13 0.02 0.20 -0.04 2.12 2.42 2yroA7 VAL 48 HG13 0.14 0.03 -0.16 -0.04 0.97 0.94 2yroA7 VAL 48 HG23 0.21 -0.01 -0.27 -0.04 0.95 0.84 2yroA7 ASP 49 H 0.11 0.37 0.26 -0.55 8.40 8.59 2yroA7 ASP 49 HA 0.18 0.08 0.85 -0.75 4.63 4.98 2yroA7 ASP 49 HB2 0.05 0.06 0.13 -0.04 2.71 2.91 2yroA7 ASP 49 HB3 0.04 -0.04 -0.05 -0.04 2.70 2.61 2yroA7 LEU 50 H 0.09 0.49 0.30 -0.55 8.37 8.72 2yroA7 LEU 50 HA 0.07 0.14 1.06 -0.75 4.35 4.86 2yroA7 LEU 50 HB2 0.12 0.03 0.02 -0.04 1.64 1.77 2yroA7 LEU 50 HB3 0.09 -0.00 0.33 -0.04 1.64 2.02 2yroA7 LEU 50 HG 0.11 -0.04 -0.12 -0.04 1.64 1.55 2yroA7 LEU 50 HD13 0.10 0.03 0.11 -0.04 0.93 1.14 2yroA7 LEU 50 HD23 0.27 -0.01 0.01 -0.04 0.89 1.12 2yroA7 LEU 51 H 0.01 0.23 0.06 -0.55 8.37 8.13 2yroA7 LEU 51 HA -0.12 0.17 1.06 -0.75 4.35 4.72 2yroA7 LEU 51 HB2 -0.07 -0.09 -0.39 -0.04 1.64 1.05 2yroA7 LEU 51 HB3 -0.08 -0.01 -0.62 -0.04 1.64 0.89 2yroA7 LEU 51 HG -0.01 -0.03 -0.27 -0.04 1.64 1.29 2yroA7 LEU 51 HD13 -0.02 0.00 -0.31 -0.04 0.93 0.57 2yroA7 LEU 51 HD23 -0.03 0.03 -0.23 -0.04 0.89 0.61 2yroA7 ALA 52 H -0.12 0.34 0.10 -0.55 8.40 8.17 2yroA7 ALA 52 HA 0.04 0.02 1.05 -0.75 4.34 4.71 2yroA7 ALA 52 HB3 0.14 0.04 -0.21 -0.04 1.41 1.34 2yroA7 GLY 53 H 0.02 0.17 0.05 -0.55 8.43 8.12 2yroA7 GLY 53 HA2 -0.01 0.07 0.26 -0.51 4.01 3.82 2yroA7 GLY 53 HA3 0.00 0.15 0.26 -0.51 4.01 3.92 2yroA7 LYS 54 H 0.04 -0.00 -0.63 -0.55 8.42 7.28 2yroA7 LYS 54 HA 0.02 0.11 0.36 -0.75 4.32 4.06 2yroA7 LYS 54 HB2 0.05 0.08 0.08 -0.04 1.87 2.04 2yroA7 LYS 54 HB3 0.10 -0.15 0.05 -0.04 1.79 1.75 2yroA7 LYS 54 HG2 0.06 -0.04 -0.05 -0.04 1.46 1.39 2yroA7 LYS 54 HG3 0.04 0.05 -0.25 -0.04 1.46 1.26 2yroA7 LYS 54 HD2 0.02 0.03 0.03 -0.04 1.69 1.73 2yroA7 LYS 54 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 2yroA7 LYS 54 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.91 2yroA7 LYS 54 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2yroA7 SER 55 H 0.04 0.09 -0.06 -0.55 8.46 7.98 2yroA7 SER 55 HA -0.00 0.29 0.85 -0.75 4.49 4.87 2yroA7 SER 55 HB2 0.02 -0.08 0.08 -0.04 3.95 3.93 2yroA7 SER 55 HB3 -0.01 0.02 0.15 -0.04 3.93 4.05 2yroA7 LYS 56 H -0.02 0.29 -0.34 -0.55 8.42 7.80 2yroA7 LYS 56 HA -0.04 -0.06 0.06 -0.75 4.32 3.53 2yroA7 LYS 56 HB2 -0.03 0.04 -0.29 -0.04 1.87 1.55 2yroA7 LYS 56 HB3 -0.03 -0.03 0.13 -0.04 1.79 1.81 2yroA7 LYS 56 HG2 -0.02 0.00 -0.05 -0.04 1.46 1.35 2yroA7 LYS 56 HG3 -0.02 -0.07 -0.07 -0.04 1.46 1.25 2yroA7 LYS 56 HD2 -0.01 0.11 -0.08 -0.04 1.69 1.67 2yroA7 LYS 56 HD3 -0.01 -0.01 -0.12 -0.04 1.68 1.50 2yroA7 LYS 56 HE2 -0.01 -0.11 -0.01 -0.04 2.99 2.82 2yroA7 LYS 56 HE3 -0.01 0.15 0.05 -0.04 2.99 3.14 2yroA7 ASP 57 H -0.14 -0.01 -0.47 -0.55 8.40 7.24 2yroA7 ASP 57 HA -0.16 0.21 0.94 -0.75 4.63 4.86 2yroA7 ASP 57 HB2 -0.33 -0.13 0.05 -0.04 2.71 2.26 2yroA7 ASP 57 HB3 -0.44 0.04 -0.06 -0.04 2.70 2.20 2yroA7 ILE 58 H -0.13 0.30 0.15 -0.55 8.25 8.02 2yroA7 ILE 58 HA -0.11 0.08 0.43 -0.75 4.18 3.83 2yroA7 ILE 58 HB -0.07 -0.04 0.20 -0.04 1.89 1.93 2yroA7 ILE 58 HG12 -0.03 -0.03 -0.21 -0.04 1.49 1.18 2yroA7 ILE 58 HG13 -0.05 0.02 -0.08 -0.04 1.21 1.05 2yroA7 ILE 58 HG23 0.07 0.02 -0.25 -0.04 0.93 0.73 2yroA7 ILE 58 HD13 -0.13 0.01 -0.07 -0.04 0.88 0.64 2yroA7 ALA 59 H -0.24 0.31 0.48 -0.55 8.40 8.40 2yroA7 ALA 59 HA -0.30 -0.02 0.33 -0.75 4.34 3.60 2yroA7 ALA 59 HB3 -0.08 0.01 0.09 -0.04 1.41 1.39 2yroA7 LEU 60 H -0.05 0.40 0.09 -0.55 8.37 8.26 2yroA7 LEU 60 HA -0.14 0.17 0.84 -0.75 4.35 4.47 2yroA7 LEU 60 HB2 -0.26 0.01 -0.10 -0.04 1.64 1.25 2yroA7 LEU 60 HB3 0.02 -0.03 0.09 -0.04 1.64 1.69 2yroA7 LEU 60 HG -0.08 -0.01 -0.30 -0.04 1.64 1.21 2yroA7 LEU 60 HD13 -0.57 0.02 -0.03 -0.04 0.93 0.31 2yroA7 LEU 60 HD23 0.20 -0.00 -0.08 -0.04 0.89 0.96 2yroA7 HIS 61 H 0.02 0.68 0.31 -0.55 8.41 8.88 2yroA7 HIS 61 HA 0.07 0.15 1.07 -0.75 4.63 5.17 2yroA7 HIS 61 HB2 0.25 -0.07 -0.07 -0.04 3.26 3.33 2yroA7 HIS 61 HB3 0.37 0.15 0.00 -0.04 3.20 3.68 2yroA7 HIS 61 HD2 0.06 0.01 -0.28 -0.04 6.97 6.72 2yroA7 HIS 61 HE1 -0.27 0.02 -0.13 -0.04 7.75 7.32 2yroA7 LEU 62 H 0.04 0.45 0.15 -0.55 8.37 8.46 2yroA7 LEU 62 HA -0.06 0.23 1.02 -0.75 4.35 4.79 2yroA7 LEU 62 HB2 0.13 0.01 0.18 -0.04 1.64 1.92 2yroA7 LEU 62 HB3 0.43 -0.01 -0.03 -0.04 1.64 1.99 2yroA7 LEU 62 HG 0.02 -0.07 -0.22 -0.04 1.64 1.34 2yroA7 LEU 62 HD13 0.16 0.00 -0.09 -0.04 0.93 0.97 2yroA7 LEU 62 HD23 0.02 0.02 -0.10 -0.04 0.89 0.78 2yroA7 ASN 63 H -0.35 0.69 0.20 -0.55 8.53 8.53 2yroA7 ASN 63 HA -0.34 0.12 1.14 -0.75 4.76 4.92 2yroA7 ASN 63 HB2 -0.02 -0.08 -0.01 -0.04 2.88 2.73 2yroA7 ASN 63 HB3 -0.32 0.04 0.10 -0.04 2.79 2.57 2yroA7 ASN 63 HD21 -0.28 0.49 0.10 -0.04 7.03 7.30 2yroA7 ASN 63 HD22 -0.19 -0.13 -0.20 -0.04 7.74 7.18 2yroA7 PRO 64 HA -0.65 -0.04 0.44 -0.51 4.44 3.69 2yroA7 PRO 64 HB2 -0.47 0.01 -0.14 -0.04 2.28 1.64 2yroA7 PRO 64 HB3 -0.61 0.00 -0.01 -0.04 2.02 1.36 2yroA7 PRO 64 HG2 -2.86 -0.09 -0.02 -0.04 2.03 -0.98 2yroA7 PRO 64 HG3 -2.18 0.01 -0.09 -0.04 2.03 -0.27 2yroA7 PRO 64 HD2 -0.82 0.23 0.14 -0.04 3.68 3.19 2yroA7 PRO 64 HD3 -0.69 0.12 -0.14 -0.04 3.65 2.90 2yroA7 ARG 65 H -0.23 0.20 0.05 -0.55 8.46 7.93 2yroA7 ARG 65 HA -0.18 0.14 0.97 -0.75 4.34 4.52 2yroA7 ARG 65 HB2 -0.31 0.15 0.11 -0.04 1.90 1.81 2yroA7 ARG 65 HB3 -0.22 -0.17 -0.00 -0.04 1.80 1.37 2yroA7 ARG 65 HG2 -0.17 -0.01 -0.09 -0.04 1.67 1.36 2yroA7 ARG 65 HG3 -0.22 0.13 -0.30 -0.04 1.67 1.23 2yroA7 ARG 65 HD2 -0.15 0.11 -0.04 -0.04 3.22 3.11 2yroA7 ARG 65 HD3 -0.14 -0.09 -0.05 -0.04 3.22 2.90 2yroA7 LEU 66 H -0.07 0.27 0.24 -0.55 8.37 8.27 2yroA7 LEU 66 HA -0.07 0.21 0.79 -0.75 4.35 4.53 2yroA7 LEU 66 HB2 0.07 0.29 0.18 -0.04 1.64 2.14 2yroA7 LEU 66 HB3 0.13 0.07 0.00 -0.04 1.64 1.81 2yroA7 LEU 66 HG 0.37 -0.18 -0.31 -0.04 1.64 1.48 2yroA7 LEU 66 HD13 0.16 -0.01 -0.36 -0.04 0.93 0.68 2yroA7 LEU 66 HD23 0.39 -0.02 -0.34 -0.04 0.89 0.88 2yroA7 ASN 67 H -0.07 0.10 0.17 -0.55 8.53 8.19 2yroA7 ASN 67 HA -0.03 0.14 0.41 -0.75 4.76 4.52 2yroA7 ASN 67 HB2 -0.04 0.06 0.04 -0.04 2.88 2.90 2yroA7 ASN 67 HB3 -0.04 0.03 0.16 -0.04 2.79 2.90 2yroA7 ASN 67 HD21 -0.09 -0.02 0.13 -0.04 7.03 7.01 2yroA7 ASN 67 HD22 -0.11 0.09 0.00 -0.04 7.74 7.68 2yroA7 ILE 68 H -0.15 -0.00 -0.24 -0.55 8.25 7.30 2yroA7 ILE 68 HA -0.09 0.26 0.71 -0.75 4.18 4.31 2yroA7 ILE 68 HB -0.10 0.05 0.06 -0.04 1.89 1.87 2yroA7 ILE 68 HG12 -0.11 0.04 -0.06 -0.04 1.49 1.32 2yroA7 ILE 68 HG13 -0.13 -0.10 -0.03 -0.04 1.21 0.91 2yroA7 ILE 68 HG23 -0.06 -0.00 -0.08 -0.04 0.93 0.74 2yroA7 ILE 68 HD13 -0.23 0.03 -0.31 -0.04 0.88 0.34 2yroA7 LYS 69 H -0.27 0.14 -0.92 -0.55 8.42 6.81 2yroA7 LYS 69 HA -1.13 0.20 0.34 -0.75 4.32 2.98 2yroA7 LYS 69 HB2 -0.09 0.04 -0.21 -0.04 1.87 1.56 2yroA7 LYS 69 HB3 -0.03 -0.11 0.20 -0.04 1.79 1.81 2yroA7 LYS 69 HG2 0.04 0.01 0.13 -0.04 1.46 1.60 2yroA7 LYS 69 HG3 -0.03 0.13 -0.02 -0.04 1.46 1.50 2yroA7 LYS 69 HD2 0.06 -0.04 0.03 -0.04 1.69 1.69 2yroA7 LYS 69 HD3 0.18 -0.08 0.09 -0.04 1.68 1.83 2yroA7 LYS 69 HE2 0.09 0.02 0.05 -0.04 2.99 3.11 2yroA7 LYS 69 HE3 0.10 -0.05 0.05 -0.04 2.99 3.04 2yroA7 ALA 70 H -0.54 0.05 -0.35 -0.55 8.40 7.02 2yroA7 ALA 70 HA -0.07 0.12 0.81 -0.75 4.34 4.46 2yroA7 ALA 70 HB3 -0.09 0.05 -0.13 -0.04 1.41 1.20 2yroA7 PHE 71 H 0.22 0.16 0.02 -0.55 8.34 8.20 2yroA7 PHE 71 HA 0.10 -0.03 0.55 -0.75 4.62 4.49 2yroA7 PHE 71 HB2 0.21 0.01 0.04 -0.04 3.15 3.37 2yroA7 PHE 71 HB3 0.08 0.05 0.04 -0.04 3.06 3.19 2yroA7 PHE 71 HD2 0.07 0.02 -0.32 -0.04 7.28 7.01 2yroA7 PHE 71 HE2 0.06 -0.02 -0.15 -0.04 7.38 7.22 2yroA7 PHE 71 HZ 0.09 0.01 -0.14 -0.04 7.32 7.24 2yroA7 VAL 72 H -0.10 0.29 0.09 -0.55 8.24 7.97 2yroA7 VAL 72 HA 0.08 0.18 0.89 -0.75 4.13 4.53 2yroA7 VAL 72 HB -0.15 0.12 0.25 -0.04 2.12 2.30 2yroA7 VAL 72 HG13 -0.09 -0.01 -0.15 -0.04 0.97 0.68 2yroA7 VAL 72 HG23 -0.08 0.01 -0.19 -0.04 0.95 0.64 2yroA7 ARG 73 H 0.15 0.28 0.15 -0.55 8.46 8.49 2yroA7 ARG 73 HA 0.02 0.24 1.06 -0.75 4.34 4.91 2yroA7 ARG 73 HB2 0.04 0.01 -0.00 -0.04 1.90 1.90 2yroA7 ARG 73 HB3 0.08 -0.05 -0.06 -0.04 1.80 1.73 2yroA7 ARG 73 HG2 0.16 0.01 0.23 -0.04 1.67 2.02 2yroA7 ARG 73 HG3 0.39 0.01 0.04 -0.04 1.67 2.06 2yroA7 ARG 73 HD2 0.16 0.07 -0.01 -0.04 3.22 3.40 2yroA7 ARG 73 HD3 -0.09 -0.06 -0.03 -0.04 3.22 3.00 2yroA7 ASN 74 H -0.05 0.57 0.33 -0.55 8.53 8.84 2yroA7 ASN 74 HA 0.39 0.11 0.46 -0.75 4.76 4.96 2yroA7 ASN 74 HB2 0.15 0.09 -0.40 -0.04 2.88 2.69 2yroA7 ASN 74 HB3 0.33 0.00 -0.18 -0.04 2.79 2.90 2yroA7 ASN 74 HD21 0.07 0.01 -0.18 -0.04 7.03 6.89 2yroA7 ASN 74 HD22 0.47 0.04 -0.31 -0.04 7.74 7.90 2yroA7 SER 75 H 0.45 0.15 0.21 -0.55 8.46 8.71 2yroA7 SER 75 HA 0.22 0.13 0.84 -0.75 4.49 4.92 2yroA7 SER 75 HB2 0.09 0.11 0.02 -0.04 3.95 4.13 2yroA7 SER 75 HB3 0.20 -0.09 0.07 -0.04 3.93 4.08 2yroA7 PHE 76 H -0.07 0.50 0.09 -0.55 8.34 8.31 2yroA7 PHE 76 HA -0.76 0.25 0.91 -0.75 4.62 4.26 2yroA7 PHE 76 HB2 -1.77 0.00 -0.11 -0.04 3.15 1.23 2yroA7 PHE 76 HB3 -0.61 -0.09 0.16 -0.04 3.06 2.48 2yroA7 PHE 76 HD2 -1.66 0.01 -0.15 -0.04 7.28 5.44 2yroA7 PHE 76 HE2 -0.47 0.04 -0.18 -0.04 7.38 6.73 2yroA7 PHE 76 HZ -0.19 0.10 -0.15 -0.04 7.32 7.04 2yroA7 LEU 77 H -0.47 0.62 0.14 -0.55 8.37 8.11 2yroA7 LEU 77 HA -0.34 0.10 0.93 -0.75 4.35 4.29 2yroA7 LEU 77 HB2 -0.15 0.08 0.02 -0.04 1.64 1.55 2yroA7 LEU 77 HB3 -0.13 -0.01 0.00 -0.04 1.64 1.46 2yroA7 LEU 77 HG -0.13 -0.09 -0.50 -0.04 1.64 0.88 2yroA7 LEU 77 HD13 0.02 0.01 -0.10 -0.04 0.93 0.82 2yroA7 LEU 77 HD23 -0.16 0.01 -0.19 -0.04 0.89 0.50 2yroA7 GLN 78 H -0.26 0.17 0.13 -0.55 8.47 7.95 2yroA7 GLN 78 HA -0.19 0.05 0.31 -0.75 4.36 3.77 2yroA7 GLN 78 HB2 -0.17 0.17 -0.23 -0.04 2.15 1.88 2yroA7 GLN 78 HB3 -0.13 0.04 0.19 -0.04 2.02 2.08 2yroA7 GLN 78 HG2 -0.09 0.02 0.04 -0.04 2.40 2.33 2yroA7 GLN 78 HG3 -0.10 -0.07 -0.07 -0.04 2.39 2.11 2yroA7 GLN 78 HE21 -0.04 -0.04 -0.05 -0.04 6.97 6.80 2yroA7 GLN 78 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.60 2yroA7 GLU 79 H -0.63 0.02 -0.33 -0.55 8.60 7.11 2yroA7 GLU 79 HA -1.02 -0.02 0.16 -0.75 4.29 2.65 2yroA7 GLU 79 HB2 -0.16 0.18 -0.22 -0.04 2.09 1.85 2yroA7 GLU 79 HB3 -0.06 -0.00 0.19 -0.04 1.99 2.07 2yroA7 GLU 79 HG2 -0.01 -0.00 -0.01 -0.04 2.34 2.28 2yroA7 GLU 79 HG3 -0.12 -0.06 -0.14 -0.04 2.34 1.97 2yroA7 SER 80 H -1.00 0.13 -0.49 -0.55 8.46 6.56 2yroA7 SER 80 HA -0.10 0.08 0.77 -0.75 4.49 4.49 2yroA7 SER 80 HB2 -0.18 0.07 0.03 -0.04 3.95 3.83 2yroA7 SER 80 HB3 -0.05 -0.00 -0.01 -0.04 3.93 3.83 2yroA7 TRP 81 H 0.29 0.14 0.12 -0.55 7.97 7.97 2yroA7 TRP 81 HA 0.23 0.16 0.73 -0.75 4.62 4.98 2yroA7 TRP 81 HB2 0.14 0.00 0.14 -0.04 3.23 3.47 2yroA7 TRP 81 HB3 0.13 0.04 -0.04 -0.04 3.23 3.32 2yroA7 TRP 81 HD1 0.17 0.03 -0.03 -0.04 7.22 7.35 2yroA7 TRP 81 HE1 -0.40 0.01 -0.09 -0.04 10.20 9.68 2yroA7 TRP 81 HE3 0.20 0.04 -0.14 -0.04 7.59 7.65 2yroA7 TRP 81 HZ2 -0.59 0.00 -0.12 -0.04 7.44 6.69 2yroA7 TRP 81 HZ3 0.21 -0.02 -0.50 -0.04 7.13 6.78 2yroA7 TRP 81 HH2 -0.56 -0.02 -0.17 -0.04 7.19 6.39 2yroA7 GLY 82 H 0.40 0.31 0.28 -0.55 8.43 8.87 2yroA7 GLY 82 HA2 0.13 0.11 0.41 -0.51 4.01 4.16 2yroA7 GLY 82 HA3 0.19 -0.07 0.46 -0.51 4.01 4.08 2yroA7 GLU 83 H 0.14 0.12 0.17 -0.55 8.60 8.48 2yroA7 GLU 83 HA 0.09 0.18 0.99 -0.75 4.29 4.80 2yroA7 GLU 83 HB2 0.05 -0.00 0.02 -0.04 2.09 2.12 2yroA7 GLU 83 HB3 0.05 -0.04 0.16 -0.04 1.99 2.12 2yroA7 GLU 83 HG2 0.03 0.09 -0.15 -0.04 2.34 2.27 2yroA7 GLU 83 HG3 0.04 0.01 0.08 -0.04 2.34 2.42 2yroA7 GLU 84 H 0.07 0.14 0.13 -0.55 8.60 8.39 2yroA7 GLU 84 HA 0.10 0.31 0.75 -0.75 4.29 4.70 2yroA7 GLU 84 HB2 0.00 -0.01 0.01 -0.04 2.09 2.06 2yroA7 GLU 84 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 2yroA7 GLU 84 HG2 -0.01 0.03 -0.17 -0.04 2.34 2.15 2yroA7 GLU 84 HG3 0.06 -0.05 -0.18 -0.04 2.34 2.13 2yroA7 GLU 85 H 0.06 0.23 0.19 -0.55 8.60 8.54 2yroA7 GLU 85 HA 0.02 0.09 0.73 -0.75 4.29 4.38 2yroA7 GLU 85 HB2 0.03 0.05 -0.22 -0.04 2.09 1.91 2yroA7 GLU 85 HB3 0.04 -0.01 0.13 -0.04 1.99 2.10 2yroA7 GLU 85 HG2 0.01 -0.02 -0.08 -0.04 2.34 2.21 2yroA7 GLU 85 HG3 0.01 0.04 0.04 -0.04 2.34 2.39 2yroA7 ARG 86 H 0.01 0.18 0.03 -0.55 8.46 8.13 2yroA7 ARG 86 HA 0.04 0.30 0.88 -0.75 4.34 4.81 2yroA7 ARG 86 HB2 -0.01 -0.01 0.17 -0.04 1.90 2.02 2yroA7 ARG 86 HB3 -0.01 0.03 0.06 -0.04 1.80 1.84 2yroA7 ARG 86 HG2 -0.02 0.06 -0.19 -0.04 1.67 1.48 2yroA7 ARG 86 HG3 -0.01 -0.10 -0.23 -0.04 1.67 1.30 2yroA7 ARG 86 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.10 2yroA7 ARG 86 HD3 -0.04 0.02 -0.05 -0.04 3.22 3.11 2yroA7 ASN 87 H 0.04 0.35 -0.07 -0.55 8.53 8.30 2yroA7 ASN 87 HA 0.02 0.12 0.63 -0.75 4.76 4.78 2yroA7 ASN 87 HB2 0.01 0.00 -0.32 -0.04 2.88 2.53 2yroA7 ASN 87 HB3 0.01 -0.03 0.03 -0.04 2.79 2.77 2yroA7 ASN 87 HD21 0.00 -0.03 -0.03 -0.04 7.03 6.94 2yroA7 ASN 87 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.69 2yroA7 ILE 88 H 0.04 0.32 0.14 -0.55 8.25 8.19 2yroA7 ILE 88 HA 0.02 0.16 0.80 -0.75 4.18 4.41 2yroA7 ILE 88 HB 0.09 0.00 0.05 -0.04 1.89 1.98 2yroA7 ILE 88 HG12 0.13 -0.09 -0.03 -0.04 1.49 1.46 2yroA7 ILE 88 HG13 0.11 0.08 -0.18 -0.04 1.21 1.17 2yroA7 ILE 88 HG23 0.11 -0.01 -0.26 -0.04 0.93 0.73 2yroA7 ILE 88 HD13 0.35 -0.03 -0.35 -0.04 0.88 0.81 2yroA7 THR 89 H 0.02 0.17 0.16 -0.55 8.28 8.08 2yroA7 THR 89 HA 0.02 0.06 0.42 -0.75 4.39 4.14 2yroA7 THR 89 HB 0.01 0.00 0.17 -0.04 4.32 4.46 2yroA7 THR 89 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 2yroA7 SER 90 H 0.05 0.12 -0.06 -0.55 8.46 8.02 2yroA7 SER 90 HA 0.08 0.16 0.46 -0.75 4.49 4.43 2yroA7 SER 90 HB2 0.03 0.13 -0.24 -0.04 3.95 3.83 2yroA7 SER 90 HB3 0.03 -0.05 -0.14 -0.04 3.93 3.72 2yroA7 PHE 91 H 0.19 0.22 0.07 -0.55 8.34 8.27 2yroA7 PHE 91 HA 0.02 0.08 0.75 -0.75 4.62 4.71 2yroA7 PHE 91 HB2 0.04 0.13 0.04 -0.04 3.15 3.31 2yroA7 PHE 91 HB3 0.04 0.08 0.16 -0.04 3.06 3.30 2yroA7 PHE 91 HD2 0.09 0.06 -0.12 -0.04 7.28 7.28 2yroA7 PHE 91 HE2 0.05 -0.11 -0.27 -0.04 7.38 7.00 2yroA7 PHE 91 HZ -0.04 -0.22 -0.32 -0.04 7.32 6.70 2yroA7 PRO 92 HA -0.10 0.11 0.34 -0.51 4.44 4.28 2yroA7 PRO 92 HB2 -0.28 -0.02 -0.11 -0.04 2.28 1.83 2yroA7 PRO 92 HB3 -0.16 0.07 0.01 -0.04 2.02 1.90 2yroA7 PRO 92 HG2 -0.93 -0.16 0.09 -0.04 2.03 0.99 2yroA7 PRO 92 HG3 -0.33 0.06 0.05 -0.04 2.03 1.78 2yroA7 PRO 92 HD2 -0.48 0.01 0.25 -0.04 3.68 3.42 2yroA7 PRO 92 HD3 -0.14 0.40 0.19 -0.04 3.65 4.06 2yroA7 PHE 93 H -0.95 0.02 -0.08 -0.55 8.34 6.78 2yroA7 PHE 93 HA -0.16 -0.07 0.22 -0.75 4.62 3.85 2yroA7 PHE 93 HB2 -1.13 0.02 -0.12 -0.04 3.15 1.88 2yroA7 PHE 93 HB3 -0.07 0.00 -0.19 -0.04 3.06 2.76 2yroA7 PHE 93 HD2 -0.58 0.00 -0.09 -0.04 7.28 6.57 2yroA7 PHE 93 HE2 -0.55 -0.02 -0.12 -0.04 7.38 6.66 2yroA7 PHE 93 HZ -0.04 0.01 -0.12 -0.04 7.32 7.13 2yroA7 SER 94 H 0.18 0.05 0.08 -0.55 8.46 8.23 2yroA7 SER 94 HA 0.15 0.21 0.69 -0.75 4.49 4.79 2yroA7 SER 94 HB2 0.09 -0.11 -0.09 -0.04 3.95 3.80 2yroA7 SER 94 HB3 0.08 0.07 -0.12 -0.04 3.93 3.92 2yroA7 PRO 95 HA 0.06 -0.08 0.31 -0.51 4.44 4.22 2yroA7 PRO 95 HB2 0.05 0.10 0.11 -0.04 2.28 2.50 2yroA7 PRO 95 HB3 0.06 0.06 0.10 -0.04 2.02 2.21 2yroA7 PRO 95 HG2 0.06 0.02 0.16 -0.04 2.03 2.22 2yroA7 PRO 95 HG3 0.07 0.07 0.11 -0.04 2.03 2.23 2yroA7 PRO 95 HD2 0.09 0.13 0.18 -0.04 3.68 4.04 2yroA7 PRO 95 HD3 0.12 0.13 0.11 -0.04 3.65 3.97 2yroA7 GLY 96 H 0.04 0.02 -0.32 -0.55 8.43 7.62 2yroA7 GLY 96 HA2 0.02 0.17 0.31 -0.51 4.01 4.01 2yroA7 GLY 96 HA3 0.03 0.06 0.54 -0.51 4.01 4.13 2yroA7 MET 97 H 0.06 0.08 0.18 -0.55 8.47 8.24 2yroA7 MET 97 HA 0.07 0.18 0.71 -0.75 4.52 4.73 2yroA7 MET 97 HB2 0.10 -0.02 0.04 -0.04 2.15 2.23 2yroA7 MET 97 HB3 0.08 0.12 -0.41 -0.04 2.03 1.78 2yroA7 MET 97 HG2 0.13 0.01 -0.09 -0.04 2.63 2.64 2yroA7 MET 97 HG3 0.15 0.01 -0.02 -0.04 2.56 2.66 2yroA7 MET 97 HE3 0.16 0.01 -0.20 -0.04 2.10 2.02 2yroA7 TYR 98 H 0.17 0.21 0.13 -0.55 8.29 8.25 2yroA7 TYR 98 HA -0.07 0.26 1.12 -0.75 4.56 5.11 2yroA7 TYR 98 HB2 -0.05 0.01 0.06 -0.04 3.06 3.04 2yroA7 TYR 98 HB3 -0.01 -0.02 0.20 -0.04 2.98 3.11 2yroA7 TYR 98 HD2 -0.05 -0.05 -0.28 -0.04 7.15 6.73 2yroA7 TYR 98 HE2 -0.05 -0.05 -0.12 -0.04 6.85 6.58 2yroA7 PHE 99 H -0.42 0.30 0.19 -0.55 8.34 7.87 2yroA7 PHE 99 HA 0.14 0.16 0.97 -0.75 4.62 5.13 2yroA7 PHE 99 HB2 0.28 -0.02 -0.04 -0.04 3.15 3.33 2yroA7 PHE 99 HB3 0.17 0.01 -0.13 -0.04 3.06 3.07 2yroA7 PHE 99 HD2 0.04 -0.01 -0.29 -0.04 7.28 6.98 2yroA7 PHE 99 HE2 -0.42 -0.02 -0.14 -0.04 7.38 6.76 2yroA7 PHE 99 HZ -0.54 -0.01 -0.17 -0.04 7.32 6.57 2yroA7 GLU 100 H 0.27 0.07 0.21 -0.55 8.60 8.61 2yroA7 GLU 100 HA -0.01 0.37 1.07 -0.75 4.29 4.97 2yroA7 GLU 100 HB2 0.32 0.05 -0.05 -0.04 2.09 2.37 2yroA7 GLU 100 HB3 0.18 -0.12 0.14 -0.04 1.99 2.15 2yroA7 GLU 100 HG2 0.14 -0.01 -0.27 -0.04 2.34 2.16 2yroA7 GLU 100 HG3 0.11 0.03 -0.13 -0.04 2.34 2.32 2yroA7 MET 101 H 0.18 0.46 0.26 -0.55 8.47 8.82 2yroA7 MET 101 HA 0.22 0.43 1.02 -0.75 4.52 5.43 2yroA7 MET 101 HB2 0.46 -0.02 0.03 -0.04 2.15 2.58 2yroA7 MET 101 HB3 0.25 -0.02 0.20 -0.04 2.03 2.42 2yroA7 MET 101 HG2 0.16 0.01 -0.26 -0.04 2.63 2.49 2yroA7 MET 101 HG3 0.23 0.02 -0.03 -0.04 2.56 2.74 2yroA7 MET 101 HE3 0.41 -0.00 -0.09 -0.04 2.10 2.37 2yroA7 ILE 102 H 0.08 0.45 0.31 -0.55 8.25 8.54 2yroA7 ILE 102 HA -0.01 0.22 0.96 -0.75 4.18 4.60 2yroA7 ILE 102 HB 0.01 -0.07 0.13 -0.04 1.89 1.92 2yroA7 ILE 102 HG12 0.10 0.02 -0.12 -0.04 1.49 1.45 2yroA7 ILE 102 HG13 0.08 0.04 -0.27 -0.04 1.21 1.01 2yroA7 ILE 102 HG23 -0.02 0.00 -0.22 -0.04 0.93 0.66 2yroA7 ILE 102 HD13 0.10 -0.01 -0.23 -0.04 0.88 0.69 2yroA7 ILE 103 H -0.04 0.72 0.22 -0.55 8.25 8.60 2yroA7 ILE 103 HA -0.01 0.36 0.99 -0.75 4.18 4.77 2yroA7 ILE 103 HB -0.04 -0.04 0.30 -0.04 1.89 2.07 2yroA7 ILE 103 HG12 0.10 0.03 -0.02 -0.04 1.49 1.56 2yroA7 ILE 103 HG13 0.07 -0.11 -0.17 -0.04 1.21 0.95 2yroA7 ILE 103 HG23 -0.08 0.02 -0.06 -0.04 0.93 0.77 2yroA7 ILE 103 HD13 0.10 0.00 -0.03 -0.04 0.88 0.91 2yroA7 TYR 104 H 0.01 0.28 0.21 -0.55 8.29 8.24 2yroA7 TYR 104 HA -0.15 0.32 1.03 -0.75 4.56 5.01 2yroA7 TYR 104 HB2 -0.08 0.02 -0.07 -0.04 3.06 2.88 2yroA7 TYR 104 HB3 -0.09 -0.04 0.07 -0.04 2.98 2.87 2yroA7 TYR 104 HD2 -0.05 0.05 -0.09 -0.04 7.15 7.02 2yroA7 TYR 104 HE2 -0.00 0.04 -0.05 -0.04 6.85 6.80 2yroA7 CYS 105 H -0.54 0.42 0.20 -0.55 8.50 8.02 2yroA7 CYS 105 HA -0.44 0.23 1.08 -0.75 4.58 4.70 2yroA7 CYS 105 HB2 -0.29 0.18 0.39 -0.04 2.97 3.21 2yroA7 CYS 105 HB3 -0.20 -0.16 0.03 -0.04 2.97 2.60 2yroA7 ASP 106 H -0.37 0.36 0.18 -0.55 8.40 8.02 2yroA7 ASP 106 HA -0.27 0.22 0.76 -0.75 4.63 4.59 2yroA7 ASP 106 HB2 -0.06 0.02 0.07 -0.04 2.71 2.70 2yroA7 ASP 106 HB3 -0.01 -0.03 0.15 -0.04 2.70 2.77 2yroA7 VAL 107 H -0.01 0.08 -0.56 -0.55 8.24 7.20 2yroA7 VAL 107 HA 0.09 0.03 0.26 -0.75 4.13 3.76 2yroA7 VAL 107 HB 0.04 0.18 0.01 -0.04 2.12 2.30 2yroA7 VAL 107 HG13 -0.01 0.01 0.12 -0.04 0.97 1.05 2yroA7 VAL 107 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.80 2yroA7 ARG 108 H 0.21 -0.25 -0.53 -0.55 8.46 7.34 2yroA7 ARG 108 HA 0.18 0.23 0.85 -0.75 4.34 4.85 2yroA7 ARG 108 HB2 0.00 -0.07 -0.03 -0.04 1.90 1.76 2yroA7 ARG 108 HB3 0.01 -0.03 -0.00 -0.04 1.80 1.74 2yroA7 ARG 108 HG2 0.06 0.19 -0.39 -0.04 1.67 1.48 2yroA7 ARG 108 HG3 0.04 -0.04 -0.03 -0.04 1.67 1.60 2yroA7 ARG 108 HD2 0.07 0.06 0.15 -0.04 3.22 3.46 2yroA7 ARG 108 HD3 0.04 -0.01 0.02 -0.04 3.22 3.23 2yroA7 GLU 109 H -0.37 -0.05 0.13 -0.55 8.60 7.76 2yroA7 GLU 109 HA -0.80 0.04 0.39 -0.75 4.29 3.16 2yroA7 GLU 109 HB2 -0.05 0.10 -0.34 -0.04 2.09 1.76 2yroA7 GLU 109 HB3 -0.12 0.19 -0.02 -0.04 1.99 1.99 2yroA7 GLU 109 HG2 -0.07 -0.12 -0.27 -0.04 2.34 1.84 2yroA7 GLU 109 HG3 -0.00 -0.00 -0.35 -0.04 2.34 1.94 2yroA7 PHE 110 H 0.21 0.78 0.15 -0.55 8.34 8.92 2yroA7 PHE 110 HA -0.00 0.14 0.84 -0.75 4.62 4.84 2yroA7 PHE 110 HB2 0.15 0.12 0.20 -0.04 3.15 3.57 2yroA7 PHE 110 HB3 0.07 0.03 0.02 -0.04 3.06 3.15 2yroA7 PHE 110 HD2 0.17 -0.08 -0.15 -0.04 7.28 7.19 2yroA7 PHE 110 HE2 0.14 0.01 -0.06 -0.04 7.38 7.43 2yroA7 PHE 110 HZ 0.11 0.03 -0.03 -0.04 7.32 7.39 2yroA7 LYS 111 H -0.03 0.45 0.37 -0.55 8.42 8.65 2yroA7 LYS 111 HA 0.17 0.08 0.77 -0.75 4.32 4.58 2yroA7 LYS 111 HB2 0.04 0.02 0.20 -0.04 1.87 2.09 2yroA7 LYS 111 HB3 -0.15 0.00 0.06 -0.04 1.79 1.66 2yroA7 LYS 111 HG2 0.29 0.00 -0.04 -0.04 1.46 1.68 2yroA7 LYS 111 HG3 0.09 -0.01 -0.10 -0.04 1.46 1.39 2yroA7 LYS 111 HD2 0.22 -0.01 -0.02 -0.04 1.69 1.84 2yroA7 LYS 111 HD3 0.21 0.02 -0.04 -0.04 1.68 1.83 2yroA7 LYS 111 HE2 0.17 0.03 -0.05 -0.04 2.99 3.10 2yroA7 LYS 111 HE3 0.14 -0.01 -0.08 -0.04 2.99 3.00 2yroA7 VAL 112 H 0.09 0.29 0.25 -0.55 8.24 8.33 2yroA7 VAL 112 HA 0.02 0.23 0.79 -0.75 4.13 4.42 2yroA7 VAL 112 HB 0.10 0.07 -0.19 -0.04 2.12 2.06 2yroA7 VAL 112 HG13 -0.01 0.01 0.07 -0.04 0.97 1.00 2yroA7 VAL 112 HG23 0.15 -0.02 -0.11 -0.04 0.95 0.93 2yroA7 ALA 113 H -0.01 0.33 0.27 -0.55 8.40 8.45 2yroA7 ALA 113 HA 0.02 0.14 1.16 -0.75 4.34 4.91 2yroA7 ALA 113 HB3 -0.07 -0.03 -0.15 -0.04 1.41 1.11 2yroA7 VAL 114 H 0.01 0.80 0.35 -0.55 8.24 8.84 2yroA7 VAL 114 HA 0.12 0.32 1.03 -0.75 4.13 4.85 2yroA7 VAL 114 HB -0.21 0.06 0.09 -0.04 2.12 2.02 2yroA7 VAL 114 HG13 -0.12 -0.01 -0.14 -0.04 0.97 0.66 2yroA7 VAL 114 HG23 -0.15 0.01 -0.22 -0.04 0.95 0.56 2yroA7 ASN 115 H 0.14 0.28 0.27 -0.55 8.53 8.68 2yroA7 ASN 115 HA 0.11 0.02 0.39 -0.75 4.76 4.53 2yroA7 ASN 115 HB2 0.02 0.14 -0.32 -0.04 2.88 2.68 2yroA7 ASN 115 HB3 0.04 0.05 0.26 -0.04 2.79 3.11 2yroA7 ASN 115 HD21 0.14 0.18 0.12 -0.04 7.03 7.43 2yroA7 ASN 115 HD22 0.09 -0.01 0.09 -0.04 7.74 7.86 2yroA7 GLY 116 H 0.07 0.07 -0.12 -0.55 8.43 7.91 2yroA7 GLY 116 HA2 0.04 -0.03 0.20 -0.51 4.01 3.72 2yroA7 GLY 116 HA3 0.04 0.09 0.36 -0.51 4.01 3.99 2yroA7 VAL 117 H 0.03 0.02 -0.50 -0.55 8.24 7.24 2yroA7 VAL 117 HA 0.04 0.09 0.68 -0.75 4.13 4.19 2yroA7 VAL 117 HB 0.01 0.13 -0.02 -0.04 2.12 2.20 2yroA7 VAL 117 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.88 2yroA7 VAL 117 HG23 0.02 0.04 -0.28 -0.04 0.95 0.68 2yroA7 HIS 118 H 0.12 0.19 0.11 -0.55 8.41 8.28 2yroA7 HIS 118 HA -0.00 0.02 0.70 -0.75 4.63 4.59 2yroA7 HIS 118 HB2 0.01 -0.02 0.06 -0.04 3.26 3.27 2yroA7 HIS 118 HB3 -0.00 0.06 0.04 -0.04 3.20 3.26 2yroA7 HIS 118 HD2 -0.02 -0.02 0.13 -0.04 6.97 7.01 2yroA7 HIS 118 HE1 0.03 -0.03 -0.07 -0.04 7.75 7.64 2yroA7 SER 119 H 0.25 0.28 0.38 -0.55 8.46 8.82 2yroA7 SER 119 HA -0.01 0.19 0.93 -0.75 4.49 4.85 2yroA7 SER 119 HB2 -0.03 0.02 0.27 -0.04 3.95 4.17 2yroA7 SER 119 HB3 -0.07 -0.00 0.08 -0.04 3.93 3.90 2yroA7 LEU 120 H 0.01 0.24 0.33 -0.55 8.37 8.41 2yroA7 LEU 120 HA -0.12 0.17 0.80 -0.75 4.35 4.44 2yroA7 LEU 120 HB2 -0.08 0.03 0.20 -0.04 1.64 1.75 2yroA7 LEU 120 HB3 -0.12 0.03 -0.09 -0.04 1.64 1.43 2yroA7 LEU 120 HG -0.38 0.01 -0.03 -0.04 1.64 1.20 2yroA7 LEU 120 HD13 -0.43 -0.04 0.07 -0.04 0.93 0.49 2yroA7 LEU 120 HD23 -0.08 0.02 -0.31 -0.04 0.89 0.47 2yroA7 GLU 121 H -0.04 0.18 0.20 -0.55 8.60 8.39 2yroA7 GLU 121 HA 0.16 0.19 0.99 -0.75 4.29 4.88 2yroA7 GLU 121 HB2 -0.01 0.02 -0.01 -0.04 2.09 2.05 2yroA7 GLU 121 HB3 0.07 -0.07 -0.03 -0.04 1.99 1.92 2yroA7 GLU 121 HG2 0.05 0.01 -0.10 -0.04 2.34 2.25 2yroA7 GLU 121 HG3 0.22 0.02 -0.18 -0.04 2.34 2.35 2yroA7 TYR 122 H 0.16 0.23 -0.00 -0.55 8.29 8.13 2yroA7 TYR 122 HA 0.01 0.09 0.74 -0.75 4.56 4.65 2yroA7 TYR 122 HB2 0.04 0.01 -0.24 -0.04 3.06 2.84 2yroA7 TYR 122 HB3 0.10 -0.03 0.17 -0.04 2.98 3.18 2yroA7 TYR 122 HD2 0.01 0.07 -0.05 -0.04 7.15 7.15 2yroA7 TYR 122 HE2 0.04 0.06 -0.15 -0.04 6.85 6.76 2yroA7 LYS 123 H -0.20 0.15 0.07 -0.55 8.42 7.89 2yroA7 LYS 123 HA -0.05 0.04 0.42 -0.75 4.32 3.98 2yroA7 LYS 123 HB2 -0.13 0.01 -0.02 -0.04 1.87 1.70 2yroA7 LYS 123 HB3 -0.03 0.08 0.06 -0.04 1.79 1.86 2yroA7 LYS 123 HG2 -0.06 0.02 0.05 -0.04 1.46 1.44 2yroA7 LYS 123 HG3 -0.13 -0.04 0.08 -0.04 1.46 1.33 2yroA7 LYS 123 HD2 -0.05 0.04 0.01 -0.04 1.69 1.65 2yroA7 LYS 123 HD3 -0.05 0.01 0.01 -0.04 1.68 1.61 2yroA7 LYS 123 HE2 -0.14 -0.01 0.02 -0.04 2.99 2.82 2yroA7 LYS 123 HE3 -0.11 0.01 -0.00 -0.04 2.99 2.84 2yroA7 HIS 124 H 0.02 0.31 0.19 -0.55 8.41 8.39 2yroA7 HIS 124 HA 0.10 -0.03 0.39 -0.75 4.63 4.34 2yroA7 HIS 124 HB2 0.06 0.09 0.04 -0.04 3.26 3.40 2yroA7 HIS 124 HB3 0.06 0.06 -0.17 -0.04 3.20 3.10 2yroA7 HIS 124 HD2 0.06 0.22 -0.59 -0.04 6.97 6.60 2yroA7 HIS 124 HE1 0.18 0.03 -0.18 -0.04 7.75 7.74 2yroA7 ARG 125 H 0.10 0.17 0.26 -0.55 8.46 8.44 2yroA7 ARG 125 HA 0.10 0.12 0.56 -0.75 4.34 4.36 2yroA7 ARG 125 HB2 0.33 0.07 0.11 -0.04 1.90 2.36 2yroA7 ARG 125 HB3 0.10 0.14 0.13 -0.04 1.80 2.13 2yroA7 ARG 125 HG2 0.15 -0.02 -0.01 -0.04 1.67 1.75 2yroA7 ARG 125 HG3 0.10 -0.03 0.03 -0.04 1.67 1.73 2yroA7 ARG 125 HD2 0.29 0.02 -0.00 -0.04 3.22 3.48 2yroA7 ARG 125 HD3 0.15 -0.06 0.03 -0.04 3.22 3.30 2yroA7 PHE 126 H 0.05 0.07 -0.01 -0.55 8.34 7.90 2yroA7 PHE 126 HA -0.05 0.11 0.71 -0.75 4.62 4.63 2yroA7 PHE 126 HB2 -0.11 0.01 0.08 -0.04 3.15 3.09 2yroA7 PHE 126 HB3 -0.13 0.01 0.07 -0.04 3.06 2.96 2yroA7 PHE 126 HD2 -0.03 0.00 0.01 -0.04 7.28 7.22 2yroA7 PHE 126 HE2 -0.02 -0.08 -0.02 -0.04 7.38 7.22 2yroA7 PHE 126 HZ -0.02 -0.07 -0.01 -0.04 7.32 7.18 2yroA7 LYS 127 H -0.03 0.22 0.04 -0.55 8.42 8.10 2yroA7 LYS 127 HA -0.14 0.09 0.23 -0.75 4.32 3.75 2yroA7 LYS 127 HB2 -0.17 -0.10 0.15 -0.04 1.87 1.71 2yroA7 LYS 127 HB3 -0.14 0.02 -0.01 -0.04 1.79 1.62 2yroA7 LYS 127 HG2 -0.04 0.01 0.02 -0.04 1.46 1.40 2yroA7 LYS 127 HG3 -0.04 0.05 -0.02 -0.04 1.46 1.42 2yroA7 LYS 127 HD2 0.02 0.15 0.05 -0.04 1.69 1.87 2yroA7 LYS 127 HD3 0.00 -0.07 0.09 -0.04 1.68 1.66 2yroA7 LYS 127 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.93 2yroA7 LYS 127 HE3 0.01 0.06 0.01 -0.04 2.99 3.03 2yroA7 GLU 128 H -0.62 0.07 -0.07 -0.55 8.60 7.43 2yroA7 GLU 128 HA -0.29 0.02 0.39 -0.75 4.29 3.67 2yroA7 GLU 128 HB2 -0.35 0.04 0.09 -0.04 2.09 1.82 2yroA7 GLU 128 HB3 -0.79 -0.03 0.09 -0.04 1.99 1.22 2yroA7 GLU 128 HG2 -0.10 0.04 -0.07 -0.04 2.34 2.16 2yroA7 GLU 128 HG3 -0.15 -0.10 -0.26 -0.04 2.34 1.79 2yroA7 LEU 129 H -0.19 0.19 0.34 -0.55 8.37 8.16 2yroA7 LEU 129 HA 0.01 0.14 0.70 -0.75 4.35 4.44 2yroA7 LEU 129 HB2 -0.07 0.00 0.16 -0.04 1.64 1.69 2yroA7 LEU 129 HB3 0.03 -0.09 0.11 -0.04 1.64 1.66 2yroA7 LEU 129 HG -0.19 0.34 0.19 -0.04 1.64 1.93 2yroA7 LEU 129 HD13 -0.27 -0.04 0.01 -0.04 0.93 0.59 2yroA7 LEU 129 HD23 0.00 0.01 -0.11 -0.04 0.89 0.76 2yroA7 SER 130 H -0.08 0.00 0.05 -0.55 8.46 7.89 2yroA7 SER 130 HA 0.00 0.58 0.60 -0.75 4.49 4.92 2yroA7 SER 130 HB2 -0.03 -0.07 0.08 -0.04 3.95 3.89 2yroA7 SER 130 HB3 -0.01 0.08 0.17 -0.04 3.93 4.13 2yroA7 SER 131 H 0.02 0.06 -1.07 -0.55 8.46 6.92 2yroA7 SER 131 HA 0.04 0.25 0.83 -0.75 4.49 4.86 2yroA7 SER 131 HB2 0.16 -0.14 -0.04 -0.04 3.95 3.89 2yroA7 SER 131 HB3 0.02 0.01 -0.12 -0.04 3.93 3.81 2yroA7 ILE 132 H 0.17 0.16 -0.09 -0.55 8.25 7.94 2yroA7 ILE 132 HA 0.13 -0.12 0.41 -0.75 4.18 3.85 2yroA7 ILE 132 HB 0.16 0.10 0.15 -0.04 1.89 2.25 2yroA7 ILE 132 HG12 0.23 -0.04 -0.07 -0.04 1.49 1.57 2yroA7 ILE 132 HG13 0.41 -0.05 0.07 -0.04 1.21 1.60 2yroA7 ILE 132 HG23 0.12 -0.01 -0.02 -0.04 0.93 0.98 2yroA7 ILE 132 HD13 0.38 0.03 0.03 -0.04 0.88 1.27 2yroA7 ASP 133 H 0.06 -0.08 0.47 -0.55 8.40 8.30 2yroA7 ASP 133 HA 0.04 0.23 0.92 -0.75 4.63 5.07 2yroA7 ASP 133 HB2 0.03 -0.13 0.16 -0.04 2.71 2.73 2yroA7 ASP 133 HB3 0.02 0.07 0.17 -0.04 2.70 2.92 2yroA7 THR 134 H 0.04 0.28 0.12 -0.55 8.28 8.17 2yroA7 THR 134 HA -0.01 0.18 0.82 -0.75 4.39 4.64 2yroA7 THR 134 HB -0.00 0.01 -0.14 -0.04 4.32 4.15 2yroA7 THR 134 HG23 -0.03 0.02 -0.19 -0.04 1.22 0.98 2yroA7 LEU 135 H -0.04 0.50 0.19 -0.55 8.37 8.47 2yroA7 LEU 135 HA 0.05 0.09 0.89 -0.75 4.35 4.64 2yroA7 LEU 135 HB2 0.09 0.02 -0.09 -0.04 1.64 1.62 2yroA7 LEU 135 HB3 0.07 0.06 0.10 -0.04 1.64 1.83 2yroA7 LEU 135 HG 0.24 0.01 -0.25 -0.04 1.64 1.60 2yroA7 LEU 135 HD13 0.13 0.01 -0.12 -0.04 0.93 0.91 2yroA7 LEU 135 HD23 0.22 -0.01 -0.09 -0.04 0.89 0.97 2yroA7 GLU 136 H 0.04 0.37 0.25 -0.55 8.60 8.71 2yroA7 GLU 136 HA -0.01 0.40 1.15 -0.75 4.29 5.08 2yroA7 GLU 136 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 2yroA7 GLU 136 HB3 0.01 -0.01 -0.07 -0.04 1.99 1.88 2yroA7 GLU 136 HG2 -0.06 0.04 -0.04 -0.04 2.34 2.24 2yroA7 GLU 136 HG3 -0.03 -0.09 -0.15 -0.04 2.34 2.03 2yroA7 ILE 137 H 0.14 0.67 0.31 -0.55 8.25 8.82 2yroA7 ILE 137 HA 0.12 0.11 1.14 -0.75 4.18 4.80 2yroA7 ILE 137 HB 0.25 -0.01 0.14 -0.04 1.89 2.22 2yroA7 ILE 137 HG12 0.16 -0.01 -0.05 -0.04 1.49 1.55 2yroA7 ILE 137 HG13 0.21 -0.01 -0.45 -0.04 1.21 0.92 2yroA7 ILE 137 HG23 0.12 0.01 -0.09 -0.04 0.93 0.93 2yroA7 ILE 137 HD13 0.14 -0.00 -0.11 -0.04 0.88 0.87 2yroA7 ASN 138 H 0.10 0.62 0.34 -0.55 8.53 9.04 2yroA7 ASN 138 HA 0.07 0.05 0.82 -0.75 4.76 4.94 2yroA7 ASN 138 HB2 0.04 0.04 -0.11 -0.04 2.88 2.81 2yroA7 ASN 138 HB3 0.04 -0.00 -0.01 -0.04 2.79 2.78 2yroA7 ASN 138 HD21 0.02 -0.00 0.05 -0.04 7.03 7.06 2yroA7 ASN 138 HD22 0.02 0.03 -0.00 -0.04 7.74 7.74 2yroA7 GLY 139 H 0.05 0.30 0.27 -0.55 8.43 8.51 2yroA7 GLY 139 HA2 0.06 0.16 0.43 -0.51 4.01 4.14 2yroA7 GLY 139 HA3 0.14 -0.07 0.68 -0.51 4.01 4.25 2yroA7 ASP 140 H 0.10 0.35 0.10 -0.55 8.40 8.40 2yroA7 ASP 140 HA 0.03 0.26 0.78 -0.75 4.63 4.94 2yroA7 ASP 140 HB2 0.03 -0.03 0.30 -0.04 2.71 2.98 2yroA7 ASP 140 HB3 0.03 0.10 0.17 -0.04 2.70 2.96 2yroA7 ILE 141 H 0.02 0.19 -0.64 -0.55 8.25 7.27 2yroA7 ILE 141 HA -0.04 0.12 0.93 -0.75 4.18 4.44 2yroA7 ILE 141 HB -0.18 0.03 -0.18 -0.04 1.89 1.52 2yroA7 ILE 141 HG12 -0.17 -0.00 -0.22 -0.04 1.49 1.06 2yroA7 ILE 141 HG13 0.01 -0.08 -0.21 -0.04 1.21 0.88 2yroA7 ILE 141 HG23 -0.57 -0.04 -0.29 -0.04 0.93 -0.01 2yroA7 ILE 141 HD13 -0.07 0.02 -0.48 -0.04 0.88 0.31 2yroA7 HIS 142 H -0.01 0.63 0.18 -0.55 8.41 8.66 2yroA7 HIS 142 HA -0.07 0.16 0.84 -0.75 4.63 4.80 2yroA7 HIS 142 HB2 -0.06 0.01 0.01 -0.04 3.26 3.17 2yroA7 HIS 142 HB3 -0.11 0.07 0.23 -0.04 3.20 3.35 2yroA7 HIS 142 HD2 -0.04 -0.01 -0.07 -0.04 6.97 6.81 2yroA7 HIS 142 HE1 -0.06 0.02 -0.19 -0.04 7.75 7.48 2yroA7 LEU 143 H -0.27 0.25 0.10 -0.55 8.37 7.90 2yroA7 LEU 143 HA -0.16 0.07 0.68 -0.75 4.35 4.18 2yroA7 LEU 143 HB2 -0.15 -0.04 -0.08 -0.04 1.64 1.33 2yroA7 LEU 143 HB3 -0.22 0.07 0.01 -0.04 1.64 1.46 2yroA7 LEU 143 HG -0.42 -0.00 -0.39 -0.04 1.64 0.79 2yroA7 LEU 143 HD13 -0.24 0.02 -0.11 -0.04 0.93 0.55 2yroA7 LEU 143 HD23 -0.69 -0.01 -0.13 -0.04 0.89 0.02 2yroA7 LEU 144 H -0.11 0.42 0.41 -0.55 8.37 8.54 2yroA7 LEU 144 HA 0.08 0.09 0.58 -0.75 4.35 4.34 2yroA7 LEU 144 HB2 -0.07 0.07 0.05 -0.04 1.64 1.65 2yroA7 LEU 144 HB3 0.02 -0.00 -0.06 -0.04 1.64 1.55 2yroA7 LEU 144 HG 0.00 -0.02 -0.10 -0.04 1.64 1.49 2yroA7 LEU 144 HD13 -0.08 -0.02 -0.24 -0.04 0.93 0.54 2yroA7 LEU 144 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.67 2yroA7 GLU 145 H -0.12 0.42 0.27 -0.55 8.60 8.62 2yroA7 GLU 145 HA -0.18 0.08 0.37 -0.75 4.29 3.81 2yroA7 GLU 145 HB2 -0.02 0.24 -0.31 -0.04 2.09 1.95 2yroA7 GLU 145 HB3 -0.00 -0.08 -0.14 -0.04 1.99 1.73 2yroA7 GLU 145 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.30 2yroA7 GLU 145 HG3 -0.03 -0.00 0.16 -0.04 2.34 2.43 2yroA7 VAL 146 H -0.06 0.25 0.16 -0.55 8.24 8.04 2yroA7 VAL 146 HA -0.02 0.18 1.04 -0.75 4.13 4.57 2yroA7 VAL 146 HB 0.03 -0.03 0.07 -0.04 2.12 2.15 2yroA7 VAL 146 HG13 0.05 0.08 -0.06 -0.04 0.97 1.00 2yroA7 VAL 146 HG23 -0.14 0.00 -0.11 -0.04 0.95 0.66 2yroA7 ARG 147 H 0.03 0.33 0.29 -0.55 8.46 8.55 2yroA7 ARG 147 HA 0.08 0.21 0.90 -0.75 4.34 4.78 2yroA7 ARG 147 HB2 0.24 -0.01 0.08 -0.04 1.90 2.17 2yroA7 ARG 147 HB3 0.15 0.04 -0.12 -0.04 1.80 1.83 2yroA7 ARG 147 HG2 0.19 -0.05 0.01 -0.04 1.67 1.78 2yroA7 ARG 147 HG3 0.43 0.00 -0.18 -0.04 1.67 1.88 2yroA7 ARG 147 HD2 0.46 0.03 -0.09 -0.04 3.22 3.58 2yroA7 ARG 147 HD3 0.21 0.02 -0.10 -0.04 3.22 3.32 2yroA7 SER 148 H 0.11 0.22 0.15 -0.55 8.46 8.39 2yroA7 SER 148 HA -0.33 0.38 0.96 -0.75 4.49 4.75 2yroA7 SER 148 HB2 -0.03 -0.03 -0.23 -0.04 3.95 3.61 2yroA7 SER 148 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.90 2yroA7 TRP 149 H -0.65 0.39 0.29 -0.55 7.97 7.46 2yroA7 TRP 149 HA 0.02 0.19 0.94 -0.75 4.62 5.02 2yroA7 TRP 149 HB2 0.02 0.12 -0.00 -0.04 3.23 3.32 2yroA7 TRP 149 HB3 0.02 -0.02 -0.11 -0.04 3.23 3.08 2yroA7 TRP 149 HD1 0.01 0.19 -0.68 -0.04 7.22 6.69 2yroA7 TRP 149 HE1 -0.01 -0.06 -0.23 -0.04 10.20 9.86 2yroA7 TRP 149 HE3 0.02 -0.03 -0.18 -0.04 7.59 7.35 2yroA7 TRP 149 HZ2 0.00 -0.02 -0.11 -0.04 7.44 7.27 2yroA7 TRP 149 HZ3 0.02 -0.02 -0.11 -0.04 7.13 6.98 2yroA7 TRP 149 HH2 0.02 -0.03 -0.10 -0.04 7.19 7.05 2yroA7 SER 150 H 0.25 0.17 0.12 -0.55 8.46 8.44 2yroA7 SER 150 HA 0.11 0.11 0.71 -0.75 4.49 4.67 2yroA7 SER 150 HB2 0.09 0.02 0.09 -0.04 3.95 4.11 2yroA7 SER 150 HB3 0.09 -0.02 0.07 -0.04 3.93 4.02 2yroA7 GLY 151 H 0.19 0.23 0.18 -0.55 8.43 8.49 2yroA7 GLY 151 HA2 0.20 -0.02 0.36 -0.51 4.01 4.03 2yroA7 GLY 151 HA3 0.14 0.03 0.37 -0.51 4.01 4.03 2yroA7 PRO 152 HA -0.12 0.07 0.38 -0.51 4.44 4.26 2yroA7 PRO 152 HB2 -0.03 0.03 -0.04 -0.04 2.28 2.20 2yroA7 PRO 152 HB3 0.01 0.00 0.06 -0.04 2.02 2.06 2yroA7 PRO 152 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 2yroA7 PRO 152 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 2yroA7 PRO 152 HD2 0.05 0.10 0.21 -0.04 3.68 4.00 2yroA7 PRO 152 HD3 0.13 0.10 0.14 -0.04 3.65 3.97 2yroA7 SER 153 H 0.03 0.02 -0.12 -0.55 8.46 7.85 2yroA7 SER 153 HA -0.01 0.17 0.70 -0.75 4.49 4.59 2yroA7 SER 153 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 2yroA7 SER 153 HB3 -0.00 -0.01 0.00 -0.04 3.93 3.88 2yroA7 SER 154 H 0.00 0.16 0.11 -0.55 8.46 8.18 2yroA7 SER 154 HA 0.03 0.24 0.93 -0.75 4.49 4.94 2yroA7 SER 154 HB2 -0.00 -0.03 0.10 -0.04 3.95 3.98 2yroA7 SER 154 HB3 0.01 -0.00 -0.03 -0.04 3.93 3.86 2yroA7 GLY 155 H 0.03 0.24 0.02 -0.55 8.43 8.17 2yroA7 GLY 155 HA2 0.02 0.05 0.18 -0.51 4.01 3.76 2yroA7 GLY 155 HA3 0.01 0.15 0.37 -0.51 4.01 4.04