============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 4 1.040 6.218 2.548 -7.731 -99.200 -91.000 TRP6 4 1.020 8.597 2.726 -7.675 -99.200 -91.000 TYR 11 0.840 2.332 3.611 -15.455 -99.200 -91.000 HIS 21 0.900 5.562 -11.073 -8.659 -99.200 -91.000 HIS 22 0.900 0.467 -11.474 -13.924 -99.200 -91.000 TYR 34 0.840 7.498 -4.289 -24.704 -99.200 -91.000 HIS 36 0.900 12.094 -4.390 -23.980 -99.200 -91.000 TRP 37 1.040 19.884 -6.481 -21.530 -99.200 -91.000 TRP6 37 1.020 21.327 -5.728 -23.258 -99.200 -91.000 PHE 38 1.000 16.201 -0.405 -18.077 -99.200 -91.000 TYR 42 0.840 24.977 -1.252 -17.139 -99.200 -91.000 PHE 57 1.000 17.364 1.282 -11.155 -99.200 -91.000 HIS 68 0.900 20.884 -9.527 -23.756 -99.200 -91.000 HIS 78 0.900 24.602 -10.223 -13.351 -99.200 -91.000 TYR 79 0.840 18.163 -10.916 -19.134 -99.200 -91.000 PHE 83 1.000 5.198 -7.285 -18.445 -99.200 -91.000 PHE 86 1.000 -0.734 -1.904 -21.164 -99.200 -91.000 HIS 90 0.900 -5.298 -3.283 -19.931 -99.200 -91.000 TYR 92 0.840 0.502 -4.918 -18.519 -99.200 -91.000 PHE 94 1.000 2.434 -10.776 -20.414 -99.200 -91.000 TYR 110 0.840 11.922 -7.995 -14.398 -99.200 -91.000 TYR 112 0.840 17.844 -14.681 -15.154 -99.200 -91.000 PHE 117 1.000 9.504 -2.134 -7.688 -99.200 -91.000 HIS 123 0.900 11.897 6.534 -22.711 -99.200 -91.000 HIS 136 0.900 9.250 4.673 -5.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r4yA11 ALA 1 HA 0.07 0.01 0.15 -0.75 4.34 3.82 1r4yA11 ALA 1 HB3 0.06 -0.03 0.08 -0.04 1.41 1.48 1r4yA11 VAL 2 H 0.15 0.08 0.09 -0.55 8.24 8.00 1r4yA11 VAL 2 HA 0.05 0.07 0.49 -0.75 4.13 3.98 1r4yA11 VAL 2 HB 0.08 0.23 -0.26 -0.04 2.12 2.13 1r4yA11 VAL 2 HG13 0.12 -0.02 -0.07 -0.04 0.97 0.95 1r4yA11 VAL 2 HG23 -0.09 0.01 0.05 -0.04 0.95 0.88 1r4yA11 THR 3 H 0.05 0.22 0.12 -0.55 8.28 8.13 1r4yA11 THR 3 HA 0.25 -0.01 0.87 -0.75 4.39 4.74 1r4yA11 THR 3 HB 0.06 0.03 0.14 -0.04 4.32 4.50 1r4yA11 THR 3 HG23 0.07 0.03 -0.21 -0.04 1.22 1.07 1r4yA11 TRP 4 H 0.61 0.49 0.26 -0.55 7.97 8.79 1r4yA11 TRP 4 HA 0.17 0.11 0.56 -0.75 4.62 4.70 1r4yA11 TRP 4 HB2 0.17 0.07 0.09 -0.04 3.23 3.51 1r4yA11 TRP 4 HB3 0.13 -0.03 -0.08 -0.04 3.23 3.21 1r4yA11 TRP 4 HD1 0.09 0.02 0.17 -0.04 7.22 7.46 1r4yA11 TRP 4 HE1 0.05 0.00 0.01 -0.04 10.20 10.23 1r4yA11 TRP 4 HE3 0.04 -0.04 -0.07 -0.04 7.59 7.49 1r4yA11 TRP 4 HZ2 -0.12 0.05 -0.05 -0.04 7.44 7.28 1r4yA11 TRP 4 HZ3 -0.10 0.05 0.11 -0.04 7.13 7.15 1r4yA11 TRP 4 HH2 -0.57 0.19 0.04 -0.04 7.19 6.81 1r4yA11 THR 5 H 0.22 0.29 0.08 -0.55 8.28 8.33 1r4yA11 THR 5 HA 0.26 0.23 0.92 -0.75 4.39 5.04 1r4yA11 THR 5 HB 0.08 0.11 0.00 -0.04 4.32 4.47 1r4yA11 THR 5 HG23 0.05 -0.01 -0.20 -0.04 1.22 1.02 1r4yA11 CYS 6 H 0.28 0.47 0.02 -0.55 8.50 8.72 1r4yA11 CYS 6 HA 0.11 0.18 0.82 -0.75 4.58 4.93 1r4yA11 CYS 6 HB2 0.16 -0.02 -0.05 -0.04 2.97 3.02 1r4yA11 CYS 6 HB3 0.08 0.04 0.02 -0.04 2.97 3.06 1r4yA11 GLY 7 H 0.07 0.16 -0.25 -0.55 8.43 7.86 1r4yA11 GLY 7 HA2 0.03 -0.02 0.27 -0.51 4.01 3.78 1r4yA11 GLY 7 HA3 0.04 0.08 0.29 -0.51 4.01 3.91 1r4yA11 GLY 8 H 0.03 0.07 -0.18 -0.55 8.43 7.80 1r4yA11 GLY 8 HA2 0.01 0.02 0.37 -0.51 4.01 3.90 1r4yA11 GLY 8 HA3 0.03 0.19 0.60 -0.51 4.01 4.32 1r4yA11 LEU 9 H 0.04 0.27 -0.05 -0.55 8.37 8.08 1r4yA11 LEU 9 HA -0.11 0.16 0.81 -0.75 4.35 4.46 1r4yA11 LEU 9 HB2 -0.18 0.01 0.02 -0.04 1.64 1.45 1r4yA11 LEU 9 HB3 -0.34 0.05 0.10 -0.04 1.64 1.40 1r4yA11 LEU 9 HG -0.05 0.07 -0.46 -0.04 1.64 1.16 1r4yA11 LEU 9 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.84 1r4yA11 LEU 9 HD23 -0.07 0.01 0.05 -0.04 0.89 0.83 1r4yA11 LEU 10 H -0.24 0.17 0.15 -0.55 8.37 7.90 1r4yA11 LEU 10 HA -0.06 0.20 0.95 -0.75 4.35 4.69 1r4yA11 LEU 10 HB2 0.02 0.05 -0.14 -0.04 1.64 1.53 1r4yA11 LEU 10 HB3 -0.04 -0.02 -0.06 -0.04 1.64 1.47 1r4yA11 LEU 10 HG -0.01 0.01 -0.09 -0.04 1.64 1.51 1r4yA11 LEU 10 HD13 -0.09 -0.00 0.02 -0.04 0.93 0.82 1r4yA11 LEU 10 HD23 0.01 -0.00 -0.37 -0.04 0.89 0.50 1r4yA11 TYR 11 H 0.23 0.95 0.22 -0.55 8.29 9.14 1r4yA11 TYR 11 HA 0.07 0.21 0.81 -0.75 4.56 4.90 1r4yA11 TYR 11 HB2 0.10 -0.08 0.01 -0.04 3.06 3.05 1r4yA11 TYR 11 HB3 0.04 0.06 -0.17 -0.04 2.98 2.86 1r4yA11 TYR 11 HD2 0.05 0.05 -0.52 -0.04 7.15 6.68 1r4yA11 TYR 11 HE2 -0.08 0.04 -0.04 -0.04 6.85 6.73 1r4yA11 ASN 12 H 0.11 0.33 0.10 -0.55 8.53 8.52 1r4yA11 ASN 12 HA 0.15 0.01 0.60 -0.75 4.76 4.77 1r4yA11 ASN 12 HB2 0.07 0.17 0.16 -0.04 2.88 3.24 1r4yA11 ASN 12 HB3 0.06 -0.11 0.05 -0.04 2.79 2.74 1r4yA11 ASN 12 HD21 0.07 -0.29 -0.01 -0.04 7.03 6.76 1r4yA11 ASN 12 HD22 0.06 0.10 -0.01 -0.04 7.74 7.84 1r4yA11 GLN 13 H 0.27 0.42 0.44 -0.55 8.47 9.05 1r4yA11 GLN 13 HA -0.15 0.07 0.44 -0.75 4.36 3.97 1r4yA11 GLN 13 HB2 0.52 0.16 0.28 -0.04 2.15 3.07 1r4yA11 GLN 13 HB3 0.16 -0.08 0.24 -0.04 2.02 2.30 1r4yA11 GLN 13 HG2 -0.04 0.08 0.01 -0.04 2.40 2.41 1r4yA11 GLN 13 HG3 -0.34 -0.01 -0.16 -0.04 2.39 1.84 1r4yA11 GLN 13 HE21 -1.41 0.04 0.04 -0.04 6.97 5.60 1r4yA11 GLN 13 HE22 -0.82 0.04 -0.05 -0.04 7.69 6.81 1r4yA11 ASN 14 H 0.02 0.13 -0.13 -0.55 8.53 8.00 1r4yA11 ASN 14 HA -0.12 0.09 0.33 -0.75 4.76 4.31 1r4yA11 ASN 14 HB2 0.00 -0.03 0.09 -0.04 2.88 2.89 1r4yA11 ASN 14 HB3 -0.02 0.08 -0.10 -0.04 2.79 2.71 1r4yA11 ASN 14 HD21 -0.00 0.00 0.00 -0.04 7.03 6.99 1r4yA11 ASN 14 HD22 -0.01 0.03 0.02 -0.04 7.74 7.74 1r4yA11 LYS 15 H -0.02 0.34 -0.73 -0.55 8.42 7.45 1r4yA11 LYS 15 HA -0.07 0.02 0.87 -0.75 4.32 4.39 1r4yA11 LYS 15 HB2 0.06 0.00 0.12 -0.04 1.87 2.01 1r4yA11 LYS 15 HB3 0.10 0.05 -0.02 -0.04 1.79 1.88 1r4yA11 LYS 15 HG2 0.02 -0.02 0.06 -0.04 1.46 1.48 1r4yA11 LYS 15 HG3 0.04 -0.01 -0.00 -0.04 1.46 1.45 1r4yA11 LYS 15 HD2 0.08 0.03 0.13 -0.04 1.69 1.90 1r4yA11 LYS 15 HD3 0.12 -0.05 -0.05 -0.04 1.68 1.66 1r4yA11 LYS 15 HE2 0.07 0.01 -0.22 -0.04 2.99 2.81 1r4yA11 LYS 15 HE3 0.07 -0.12 -0.01 -0.04 2.99 2.89 1r4yA11 ALA 16 H -0.07 0.33 0.12 -0.55 8.40 8.23 1r4yA11 ALA 16 HA 0.01 0.03 0.33 -0.75 4.34 3.96 1r4yA11 ALA 16 HB3 -0.22 0.01 0.02 -0.04 1.41 1.18 1r4yA11 GLU 17 H -0.32 0.52 -0.16 -0.55 8.60 8.09 1r4yA11 GLU 17 HA -0.25 0.17 0.65 -0.75 4.29 4.10 1r4yA11 GLU 17 HB2 -0.39 0.03 -0.02 -0.04 2.09 1.68 1r4yA11 GLU 17 HB3 -0.51 -0.00 0.03 -0.04 1.99 1.47 1r4yA11 GLU 17 HG2 -0.48 0.03 -0.04 -0.04 2.34 1.81 1r4yA11 GLU 17 HG3 -0.36 -0.11 0.04 -0.04 2.34 1.88 1r4yA11 SER 18 H -0.34 0.16 -0.26 -0.55 8.46 7.47 1r4yA11 SER 18 HA -0.67 0.06 0.41 -0.75 4.49 3.53 1r4yA11 SER 18 HB2 -0.23 0.06 0.25 -0.04 3.95 3.98 1r4yA11 SER 18 HB3 -0.15 -0.05 0.41 -0.04 3.93 4.11 1r4yA11 ASN 19 H -0.20 0.45 0.14 -0.55 8.53 8.37 1r4yA11 ASN 19 HA -0.49 -0.03 0.44 -0.75 4.76 3.93 1r4yA11 ASN 19 HB2 -0.00 -0.09 0.11 -0.04 2.88 2.86 1r4yA11 ASN 19 HB3 0.09 0.07 -0.06 -0.04 2.79 2.84 1r4yA11 ASN 19 HD21 0.02 -0.00 -0.17 -0.04 7.03 6.83 1r4yA11 ASN 19 HD22 -0.58 0.07 -0.19 -0.04 7.74 7.00 1r4yA11 SER 20 H -0.35 0.08 -1.04 -0.55 8.46 6.61 1r4yA11 SER 20 HA -1.11 0.02 0.52 -0.75 4.49 3.16 1r4yA11 SER 20 HB2 -0.32 -0.06 0.02 -0.04 3.95 3.55 1r4yA11 SER 20 HB3 -0.17 0.22 0.09 -0.04 3.93 4.03 1r4yA11 HIS 21 H -0.32 0.39 0.07 -0.55 8.41 8.01 1r4yA11 HIS 21 HA -0.25 -0.01 0.39 -0.75 4.63 4.01 1r4yA11 HIS 21 HB2 -0.15 0.12 0.24 -0.04 3.26 3.43 1r4yA11 HIS 21 HB3 -0.04 -0.07 -0.01 -0.04 3.20 3.03 1r4yA11 HIS 21 HD2 -0.05 -0.04 -0.00 -0.04 6.97 6.83 1r4yA11 HIS 21 HE1 -0.15 -0.04 -0.03 -0.04 7.75 7.48 1r4yA11 HIS 22 H -0.53 0.20 -0.49 -0.55 8.41 7.05 1r4yA11 HIS 22 HA 0.01 0.01 0.51 -0.75 4.63 4.41 1r4yA11 HIS 22 HB2 0.19 0.03 -0.00 -0.04 3.26 3.43 1r4yA11 HIS 22 HB3 0.12 -0.09 0.04 -0.04 3.20 3.23 1r4yA11 HIS 22 HD2 0.02 -0.07 -0.11 -0.04 6.97 6.76 1r4yA11 HIS 22 HE1 -0.04 -0.10 -0.05 -0.04 7.75 7.52 1r4yA11 ALA 23 H -0.50 0.09 -0.13 -0.55 8.40 7.31 1r4yA11 ALA 23 HA -0.37 -0.07 0.35 -0.75 4.34 3.49 1r4yA11 ALA 23 HB3 -1.07 -0.03 0.08 -0.04 1.41 0.35 1r4yA11 PRO 24 HA 0.06 0.08 0.45 -0.51 4.44 4.52 1r4yA11 PRO 24 HB2 0.14 0.02 -0.12 -0.04 2.28 2.28 1r4yA11 PRO 24 HB3 0.13 -0.00 0.07 -0.04 2.02 2.17 1r4yA11 PRO 24 HG2 0.22 0.03 -0.02 -0.04 2.03 2.22 1r4yA11 PRO 24 HG3 0.25 -0.03 0.04 -0.04 2.03 2.24 1r4yA11 PRO 24 HD2 0.20 0.11 0.22 -0.04 3.68 4.17 1r4yA11 PRO 24 HD3 0.37 0.05 0.18 -0.04 3.65 4.21 1r4yA11 LEU 25 H 0.05 0.13 0.14 -0.55 8.37 8.14 1r4yA11 LEU 25 HA 0.18 0.06 0.40 -0.75 4.35 4.24 1r4yA11 LEU 25 HB2 0.02 0.01 0.15 -0.04 1.64 1.78 1r4yA11 LEU 25 HB3 0.18 -0.05 0.14 -0.04 1.64 1.87 1r4yA11 LEU 25 HG 0.35 -0.03 -0.08 -0.04 1.64 1.84 1r4yA11 LEU 25 HD13 0.01 0.03 -0.08 -0.04 0.93 0.85 1r4yA11 LEU 25 HD23 -0.20 -0.02 -0.01 -0.04 0.89 0.61 1r4yA11 SER 26 H 0.26 0.42 0.25 -0.55 8.46 8.85 1r4yA11 SER 26 HA 0.32 -0.01 0.26 -0.75 4.49 4.30 1r4yA11 SER 26 HB2 0.17 -0.00 -0.62 -0.04 3.95 3.45 1r4yA11 SER 26 HB3 0.17 0.01 -0.30 -0.04 3.93 3.77 1r4yA11 ASP 27 H 0.24 0.14 -0.00 -0.55 8.40 8.23 1r4yA11 ASP 27 HA 0.35 0.11 0.71 -0.75 4.63 5.04 1r4yA11 ASP 27 HB2 0.60 -0.10 0.05 -0.04 2.71 3.23 1r4yA11 ASP 27 HB3 0.37 -0.06 0.16 -0.04 2.70 3.13 1r4yA11 GLY 28 H 0.24 0.71 0.42 -0.55 8.43 9.25 1r4yA11 GLY 28 HA2 0.11 0.32 0.49 -0.51 4.01 4.42 1r4yA11 GLY 28 HA3 0.11 -0.09 0.36 -0.51 4.01 3.89 1r4yA11 LYS 29 H 0.16 0.26 -0.03 -0.55 8.42 8.26 1r4yA11 LYS 29 HA 0.09 0.12 0.57 -0.75 4.32 4.34 1r4yA11 LYS 29 HB2 0.13 -0.05 -0.37 -0.04 1.87 1.54 1r4yA11 LYS 29 HB3 0.11 -0.06 0.03 -0.04 1.79 1.83 1r4yA11 LYS 29 HG2 0.07 0.19 0.14 -0.04 1.46 1.81 1r4yA11 LYS 29 HG3 0.07 0.01 -0.13 -0.04 1.46 1.38 1r4yA11 LYS 29 HD2 0.06 -0.04 -0.01 -0.04 1.69 1.66 1r4yA11 LYS 29 HD3 0.06 -0.04 0.04 -0.04 1.68 1.70 1r4yA11 LYS 29 HE2 0.03 -0.06 0.02 -0.04 2.99 2.94 1r4yA11 LYS 29 HE3 0.03 0.09 0.05 -0.04 2.99 3.11 1r4yA11 THR 30 H 0.14 0.18 -0.00 -0.55 8.28 8.05 1r4yA11 THR 30 HA 0.15 0.11 0.82 -0.75 4.39 4.72 1r4yA11 THR 30 HB 0.33 -0.08 -0.07 -0.04 4.32 4.45 1r4yA11 THR 30 HG23 0.31 0.02 -0.31 -0.04 1.22 1.20 1r4yA11 GLY 31 H 0.10 0.15 0.19 -0.55 8.43 8.33 1r4yA11 GLY 31 HA2 0.06 -0.03 0.26 -0.51 4.01 3.80 1r4yA11 GLY 31 HA3 0.06 0.01 -0.07 -0.51 4.01 3.50 1r4yA11 SER 32 H 0.14 0.38 -0.53 -0.55 8.46 7.91 1r4yA11 SER 32 HA 0.09 0.11 0.68 -0.75 4.49 4.62 1r4yA11 SER 32 HB2 0.15 0.21 0.13 -0.04 3.95 4.40 1r4yA11 SER 32 HB3 0.26 0.01 0.24 -0.04 3.93 4.40 1r4yA11 SER 33 H 0.22 0.20 -0.05 -0.55 8.46 8.28 1r4yA11 SER 33 HA 0.04 0.08 0.33 -0.75 4.49 4.18 1r4yA11 SER 33 HB2 -0.25 -0.06 0.04 -0.04 3.95 3.64 1r4yA11 SER 33 HB3 -0.08 0.28 0.11 -0.04 3.93 4.19 1r4yA11 TYR 34 H 0.16 0.08 0.10 -0.55 8.29 8.08 1r4yA11 TYR 34 HA 0.22 -0.01 0.16 -0.75 4.56 4.17 1r4yA11 TYR 34 HB2 0.08 -0.03 0.10 -0.04 3.06 3.17 1r4yA11 TYR 34 HB3 0.12 0.06 0.12 -0.04 2.98 3.23 1r4yA11 TYR 34 HD2 0.12 0.03 0.02 -0.04 7.15 7.29 1r4yA11 TYR 34 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.77 1r4yA11 PRO 35 HA 0.62 0.08 0.49 -0.51 4.44 5.12 1r4yA11 PRO 35 HB2 0.28 0.03 0.05 -0.04 2.28 2.60 1r4yA11 PRO 35 HB3 0.50 -0.01 0.01 -0.04 2.02 2.49 1r4yA11 PRO 35 HG2 0.25 0.21 0.07 -0.04 2.03 2.52 1r4yA11 PRO 35 HG3 0.11 -0.02 -0.08 -0.04 2.03 2.00 1r4yA11 PRO 35 HD2 0.28 0.12 0.15 -0.04 3.68 4.19 1r4yA11 PRO 35 HD3 0.29 0.01 0.42 -0.04 3.65 4.33 1r4yA11 HIS 36 H 0.33 0.37 0.33 -0.55 8.41 8.89 1r4yA11 HIS 36 HA 0.20 -0.02 0.87 -0.75 4.63 4.93 1r4yA11 HIS 36 HB2 0.08 -0.02 0.17 -0.04 3.26 3.45 1r4yA11 HIS 36 HB3 -0.02 0.09 -0.08 -0.04 3.20 3.15 1r4yA11 HIS 36 HD2 0.26 0.06 0.08 -0.04 6.97 7.32 1r4yA11 HIS 36 HE1 0.07 -0.01 -0.06 -0.04 7.75 7.70 1r4yA11 TRP 37 H 0.42 0.11 0.17 -0.55 7.97 8.12 1r4yA11 TRP 37 HA 0.02 0.30 0.71 -0.75 4.62 4.89 1r4yA11 TRP 37 HB2 0.38 0.03 0.12 -0.04 3.23 3.72 1r4yA11 TRP 37 HB3 -0.13 -0.04 0.17 -0.04 3.23 3.20 1r4yA11 TRP 37 HD1 0.16 0.30 -0.03 -0.04 7.22 7.62 1r4yA11 TRP 37 HE1 0.03 -0.01 -0.07 -0.04 10.20 10.11 1r4yA11 TRP 37 HE3 -0.55 -0.02 -0.00 -0.04 7.59 6.97 1r4yA11 TRP 37 HZ2 -0.02 0.12 -0.15 -0.04 7.44 7.35 1r4yA11 TRP 37 HZ3 -0.18 0.02 -0.02 -0.04 7.13 6.91 1r4yA11 TRP 37 HH2 -0.05 0.26 -0.51 -0.04 7.19 6.86 1r4yA11 PHE 38 H -0.02 1.01 0.20 -0.55 8.34 8.98 1r4yA11 PHE 38 HA -0.49 0.08 0.64 -0.75 4.62 4.10 1r4yA11 PHE 38 HB2 -0.33 -0.05 -0.21 -0.04 3.15 2.53 1r4yA11 PHE 38 HB3 -0.25 0.03 -0.33 -0.04 3.06 2.46 1r4yA11 PHE 38 HD2 -0.17 0.05 -0.08 -0.04 7.28 7.04 1r4yA11 PHE 38 HE2 0.02 0.04 -0.08 -0.04 7.38 7.32 1r4yA11 PHE 38 HZ -0.03 0.01 -0.10 -0.04 7.32 7.17 1r4yA11 THR 39 H -1.26 0.35 -0.16 -0.55 8.28 6.66 1r4yA11 THR 39 HA -1.25 0.10 0.30 -0.75 4.39 2.78 1r4yA11 THR 39 HB -0.59 0.36 -0.12 -0.04 4.32 3.93 1r4yA11 THR 39 HG23 -1.91 0.03 -0.04 -0.04 1.22 -0.75 1r4yA11 ASN 40 H -1.31 0.01 -0.60 -0.55 8.53 6.09 1r4yA11 ASN 40 HA -1.33 -0.02 0.20 -0.75 4.76 2.86 1r4yA11 ASN 40 HB2 -1.08 0.08 -0.12 -0.04 2.88 1.72 1r4yA11 ASN 40 HB3 -0.17 0.19 -0.05 -0.04 2.79 2.72 1r4yA11 ASN 40 HD21 0.29 0.17 0.07 -0.04 7.03 7.52 1r4yA11 ASN 40 HD22 0.25 0.01 0.13 -0.04 7.74 8.09 1r4yA11 GLY 41 H -0.45 -0.01 -0.87 -0.55 8.43 6.56 1r4yA11 GLY 41 HA2 -0.21 -0.03 0.25 -0.51 4.01 3.50 1r4yA11 GLY 41 HA3 -0.29 0.15 0.72 -0.51 4.01 4.08 1r4yA11 TYR 42 H -0.27 0.44 -0.29 -0.55 8.29 7.62 1r4yA11 TYR 42 HA -0.01 -0.05 0.11 -0.75 4.56 3.86 1r4yA11 TYR 42 HB2 0.03 0.09 0.03 -0.04 3.06 3.17 1r4yA11 TYR 42 HB3 0.15 -0.04 -0.17 -0.04 2.98 2.88 1r4yA11 TYR 42 HD2 -0.01 0.12 -0.03 -0.04 7.15 7.18 1r4yA11 TYR 42 HE2 0.05 -0.03 -0.01 -0.04 6.85 6.81 1r4yA11 ASP 43 H 0.22 0.37 0.11 -0.55 8.40 8.55 1r4yA11 ASP 43 HA 0.12 0.15 0.59 -0.75 4.63 4.74 1r4yA11 ASP 43 HB2 0.11 0.09 0.09 -0.04 2.71 2.96 1r4yA11 ASP 43 HB3 0.12 -0.05 -0.09 -0.04 2.70 2.64 1r4yA11 GLY 44 H 0.27 0.12 -0.18 -0.55 8.43 8.10 1r4yA11 GLY 44 HA2 0.26 0.11 0.44 -0.51 4.01 4.30 1r4yA11 GLY 44 HA3 0.10 -0.03 0.26 -0.51 4.01 3.83 1r4yA11 ASP 45 H 0.05 -0.01 0.12 -0.55 8.40 8.00 1r4yA11 ASP 45 HA -0.07 0.25 0.77 -0.75 4.63 4.83 1r4yA11 ASP 45 HB2 -0.04 -0.09 0.13 -0.04 2.71 2.68 1r4yA11 ASP 45 HB3 -0.03 0.03 0.01 -0.04 2.70 2.67 1r4yA11 GLY 46 H 0.03 -0.09 0.16 -0.55 8.43 7.99 1r4yA11 GLY 46 HA2 0.04 0.10 0.45 -0.51 4.01 4.09 1r4yA11 GLY 46 HA3 0.06 -0.04 0.39 -0.51 4.01 3.91 1r4yA11 LYS 47 H 0.12 0.02 0.13 -0.55 8.42 8.13 1r4yA11 LYS 47 HA 0.48 0.17 0.42 -0.75 4.32 4.64 1r4yA11 LYS 47 HB2 0.09 0.05 0.10 -0.04 1.87 2.07 1r4yA11 LYS 47 HB3 0.09 -0.06 0.20 -0.04 1.79 1.98 1r4yA11 LYS 47 HG2 0.17 0.07 0.07 -0.04 1.46 1.73 1r4yA11 LYS 47 HG3 0.09 -0.06 0.12 -0.04 1.46 1.57 1r4yA11 LYS 47 HD2 0.06 -0.03 0.04 -0.04 1.69 1.72 1r4yA11 LYS 47 HD3 0.06 0.01 0.05 -0.04 1.68 1.75 1r4yA11 LYS 47 HE2 0.14 0.07 0.03 -0.04 2.99 3.19 1r4yA11 LYS 47 HE3 0.08 -0.01 0.02 -0.04 2.99 3.04 1r4yA11 LEU 48 H 0.00 0.09 0.09 -0.55 8.37 8.01 1r4yA11 LEU 48 HA 0.05 0.02 0.71 -0.75 4.35 4.37 1r4yA11 LEU 48 HB2 -0.12 0.06 -0.11 -0.04 1.64 1.44 1r4yA11 LEU 48 HB3 -0.16 0.23 -0.54 -0.04 1.64 1.13 1r4yA11 LEU 48 HG -0.70 -0.03 -0.12 -0.04 1.64 0.74 1r4yA11 LEU 48 HD13 -0.18 0.01 -0.02 -0.04 0.93 0.70 1r4yA11 LEU 48 HD23 -0.51 -0.01 -0.13 -0.04 0.89 0.19 1r4yA11 PRO 49 HA 0.01 0.07 0.41 -0.51 4.44 4.42 1r4yA11 PRO 49 HB2 -0.01 0.08 -0.17 -0.04 2.28 2.14 1r4yA11 PRO 49 HB3 0.01 0.01 0.03 -0.04 2.02 2.02 1r4yA11 PRO 49 HG2 -0.03 0.05 -0.12 -0.04 2.03 1.89 1r4yA11 PRO 49 HG3 -0.01 0.07 -0.02 -0.04 2.03 2.03 1r4yA11 PRO 49 HD2 -0.06 0.09 0.05 -0.04 3.68 3.72 1r4yA11 PRO 49 HD3 -0.01 0.19 0.10 -0.04 3.65 3.89 1r4yA11 LYS 50 H -0.00 0.12 0.09 -0.55 8.42 8.07 1r4yA11 LYS 50 HA -0.01 0.04 0.48 -0.75 4.32 4.08 1r4yA11 LYS 50 HB2 -0.00 0.01 0.11 -0.04 1.87 1.95 1r4yA11 LYS 50 HB3 -0.00 -0.02 0.19 -0.04 1.79 1.92 1r4yA11 LYS 50 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.43 1r4yA11 LYS 50 HG3 -0.01 0.04 -0.18 -0.04 1.46 1.27 1r4yA11 LYS 50 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 1r4yA11 LYS 50 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1r4yA11 LYS 50 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1r4yA11 LYS 50 HE3 -0.00 -0.00 0.03 -0.04 2.99 2.97 1r4yA11 GLY 51 H -0.03 0.21 0.36 -0.55 8.43 8.42 1r4yA11 GLY 51 HA2 -0.02 -0.01 0.29 -0.51 4.01 3.75 1r4yA11 GLY 51 HA3 -0.02 0.14 0.81 -0.51 4.01 4.43 1r4yA11 ARG 52 H -0.05 0.08 0.23 -0.55 8.46 8.17 1r4yA11 ARG 52 HA -0.06 0.18 0.86 -0.75 4.34 4.56 1r4yA11 ARG 52 HB2 -0.07 0.04 -0.12 -0.04 1.90 1.71 1r4yA11 ARG 52 HB3 -0.11 -0.04 -0.07 -0.04 1.80 1.55 1r4yA11 ARG 52 HG2 -0.15 0.11 -0.06 -0.04 1.67 1.53 1r4yA11 ARG 52 HG3 -0.15 -0.02 -0.15 -0.04 1.67 1.31 1r4yA11 ARG 52 HD2 -0.09 -0.06 0.06 -0.04 3.22 3.09 1r4yA11 ARG 52 HD3 -0.07 0.08 0.06 -0.04 3.22 3.25 1r4yA11 THR 53 H -0.09 0.19 0.02 -0.55 8.28 7.86 1r4yA11 THR 53 HA -0.08 0.17 0.88 -0.75 4.39 4.60 1r4yA11 THR 53 HB -0.05 -0.05 0.11 -0.04 4.32 4.28 1r4yA11 THR 53 HG23 -0.06 0.01 0.02 -0.04 1.22 1.15 1r4yA11 PRO 54 HA -0.17 0.24 0.63 -0.51 4.44 4.63 1r4yA11 PRO 54 HB2 -0.13 0.08 0.06 -0.04 2.28 2.25 1r4yA11 PRO 54 HB3 -0.33 0.19 0.19 -0.04 2.02 2.03 1r4yA11 PRO 54 HG2 -0.12 0.00 -0.03 -0.04 2.03 1.85 1r4yA11 PRO 54 HG3 -0.24 0.00 0.02 -0.04 2.03 1.77 1r4yA11 PRO 54 HD2 -0.10 0.07 0.17 -0.04 3.68 3.77 1r4yA11 PRO 54 HD3 -0.15 0.12 -0.05 -0.04 3.65 3.53 1r4yA11 ILE 55 H -0.08 0.21 0.16 -0.55 8.25 8.00 1r4yA11 ILE 55 HA -0.21 0.14 0.81 -0.75 4.18 4.18 1r4yA11 ILE 55 HB -0.21 0.00 -0.04 -0.04 1.89 1.61 1r4yA11 ILE 55 HG12 -0.05 0.16 -0.31 -0.04 1.49 1.25 1r4yA11 ILE 55 HG13 0.07 -0.00 -0.10 -0.04 1.21 1.14 1r4yA11 ILE 55 HG23 -0.27 -0.02 -0.03 -0.04 0.93 0.56 1r4yA11 ILE 55 HD13 0.12 -0.03 -0.30 -0.04 0.88 0.63 1r4yA11 LYS 56 H -0.33 0.16 0.17 -0.55 8.42 7.86 1r4yA11 LYS 56 HA -0.28 0.13 0.81 -0.75 4.32 4.23 1r4yA11 LYS 56 HB2 -0.12 0.05 -0.00 -0.04 1.87 1.76 1r4yA11 LYS 56 HB3 -0.14 0.02 0.06 -0.04 1.79 1.69 1r4yA11 LYS 56 HG2 -0.04 0.04 -0.14 -0.04 1.46 1.28 1r4yA11 LYS 56 HG3 -0.03 -0.22 -0.03 -0.04 1.46 1.14 1r4yA11 LYS 56 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 1r4yA11 LYS 56 HD3 -0.03 0.05 -0.03 -0.04 1.68 1.63 1r4yA11 LYS 56 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1r4yA11 LYS 56 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.90 1r4yA11 PHE 57 H 0.02 0.02 0.15 -0.55 8.34 7.97 1r4yA11 PHE 57 HA 0.05 0.24 0.85 -0.75 4.62 5.01 1r4yA11 PHE 57 HB2 0.02 -0.26 0.15 -0.04 3.15 3.03 1r4yA11 PHE 57 HB3 -0.01 0.22 0.10 -0.04 3.06 3.33 1r4yA11 PHE 57 HD2 0.01 0.04 -0.21 -0.04 7.28 7.07 1r4yA11 PHE 57 HE2 0.02 0.07 -0.18 -0.04 7.38 7.25 1r4yA11 PHE 57 HZ 0.20 -0.02 -0.13 -0.04 7.32 7.32 1r4yA11 GLY 58 H 0.22 0.01 0.21 -0.55 8.43 8.32 1r4yA11 GLY 58 HA2 0.08 0.02 0.32 -0.51 4.01 3.93 1r4yA11 GLY 58 HA3 0.10 0.25 0.80 -0.51 4.01 4.65 1r4yA11 LYS 59 H 0.18 0.01 0.11 -0.55 8.42 8.17 1r4yA11 LYS 59 HA 0.07 0.21 0.93 -0.75 4.32 4.77 1r4yA11 LYS 59 HB2 0.04 0.11 0.11 -0.04 1.87 2.10 1r4yA11 LYS 59 HB3 0.02 -0.28 0.06 -0.04 1.79 1.55 1r4yA11 LYS 59 HG2 0.06 0.09 -0.01 -0.04 1.46 1.56 1r4yA11 LYS 59 HG3 0.03 0.16 -0.02 -0.04 1.46 1.59 1r4yA11 LYS 59 HD2 0.03 0.10 -0.00 -0.04 1.69 1.77 1r4yA11 LYS 59 HD3 0.02 -0.20 0.04 -0.04 1.68 1.50 1r4yA11 LYS 59 HE2 0.04 -0.14 0.10 -0.04 2.99 2.94 1r4yA11 LYS 59 HE3 0.04 0.08 0.04 -0.04 2.99 3.11 1r4yA11 SER 60 H 0.05 0.25 0.17 -0.55 8.46 8.39 1r4yA11 SER 60 HA 0.07 0.12 0.38 -0.75 4.49 4.30 1r4yA11 SER 60 HB2 0.04 0.04 0.10 -0.04 3.95 4.09 1r4yA11 SER 60 HB3 0.03 0.01 0.09 -0.04 3.93 4.02 1r4yA11 ASP 61 H 0.04 -0.07 -0.52 -0.55 8.40 7.31 1r4yA11 ASP 61 HA 0.02 0.22 0.64 -0.75 4.63 4.75 1r4yA11 ASP 61 HB2 0.01 -0.09 0.10 -0.04 2.71 2.68 1r4yA11 ASP 61 HB3 0.02 0.14 -0.02 -0.04 2.70 2.79 1r4yA11 CYS 62 H 0.00 -0.03 0.01 -0.55 8.50 7.93 1r4yA11 CYS 62 HA -0.00 0.18 0.45 -0.75 4.58 4.45 1r4yA11 CYS 62 HB2 -0.27 0.00 0.11 -0.04 2.97 2.78 1r4yA11 CYS 62 HB3 -0.26 -0.06 0.02 -0.04 2.97 2.62 1r4yA11 ASP 63 H 0.13 0.11 -0.31 -0.55 8.40 7.77 1r4yA11 ASP 63 HA 0.25 0.06 0.52 -0.75 4.63 4.71 1r4yA11 ASP 63 HB2 0.16 -0.13 0.05 -0.04 2.71 2.75 1r4yA11 ASP 63 HB3 0.11 -0.09 0.07 -0.04 2.70 2.75 1r4yA11 ARG 64 H 0.10 0.01 -0.58 -0.55 8.46 7.44 1r4yA11 ARG 64 HA 0.10 -0.06 0.31 -0.75 4.34 3.93 1r4yA11 ARG 64 HB2 0.05 -0.13 0.14 -0.04 1.90 1.92 1r4yA11 ARG 64 HB3 0.06 0.12 0.23 -0.04 1.80 2.17 1r4yA11 ARG 64 HG2 0.15 0.06 -0.28 -0.04 1.67 1.56 1r4yA11 ARG 64 HG3 0.15 0.22 -0.23 -0.04 1.67 1.77 1r4yA11 ARG 64 HD2 -0.21 -0.03 -0.04 -0.04 3.22 2.90 1r4yA11 ARG 64 HD3 -0.12 -0.09 0.01 -0.04 3.22 2.97 1r4yA11 PRO 65 HA -0.52 0.12 0.45 -0.51 4.44 3.98 1r4yA11 PRO 65 HB2 -0.11 0.29 0.06 -0.04 2.28 2.48 1r4yA11 PRO 65 HB3 -0.05 -0.08 0.05 -0.04 2.02 1.90 1r4yA11 PRO 65 HG2 0.05 -0.02 0.08 -0.04 2.03 2.10 1r4yA11 PRO 65 HG3 0.06 -0.07 0.08 -0.04 2.03 2.06 1r4yA11 PRO 65 HD2 0.08 0.05 0.19 -0.04 3.68 3.95 1r4yA11 PRO 65 HD3 0.08 0.05 0.21 -0.04 3.65 3.96 1r4yA11 PRO 66 HA -0.09 0.12 0.30 -0.51 4.44 4.26 1r4yA11 PRO 66 HB2 0.23 -0.09 0.13 -0.04 2.28 2.51 1r4yA11 PRO 66 HB3 0.16 -0.06 0.17 -0.04 2.02 2.25 1r4yA11 PRO 66 HG2 0.03 0.07 0.03 -0.04 2.03 2.12 1r4yA11 PRO 66 HG3 -0.04 0.08 0.08 -0.04 2.03 2.11 1r4yA11 PRO 66 HD2 -1.12 0.26 0.20 -0.04 3.68 2.98 1r4yA11 PRO 66 HD3 -1.43 0.21 0.25 -0.04 3.65 2.64 1r4yA11 LYS 67 H -0.27 0.05 -0.06 -0.55 8.42 7.60 1r4yA11 LYS 67 HA -0.23 0.21 0.76 -0.75 4.32 4.31 1r4yA11 LYS 67 HB2 -0.93 -0.14 0.05 -0.04 1.87 0.81 1r4yA11 LYS 67 HB3 -0.27 -0.12 0.19 -0.04 1.79 1.55 1r4yA11 LYS 67 HG2 -0.15 0.27 0.06 -0.04 1.46 1.59 1r4yA11 LYS 67 HG3 -0.01 0.06 -0.10 -0.04 1.46 1.37 1r4yA11 LYS 67 HD2 -0.03 -0.08 -0.01 -0.04 1.69 1.52 1r4yA11 LYS 67 HD3 -0.11 -0.03 0.00 -0.04 1.68 1.50 1r4yA11 LYS 67 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.86 1r4yA11 LYS 67 HE3 -0.00 0.09 -0.03 -0.04 2.99 3.02 1r4yA11 HIS 68 H -0.26 0.45 -0.07 -0.55 8.41 7.99 1r4yA11 HIS 68 HA -0.72 0.07 0.66 -0.75 4.63 3.89 1r4yA11 HIS 68 HB2 -1.67 -0.02 0.09 -0.04 3.26 1.63 1r4yA11 HIS 68 HB3 -1.66 0.14 0.04 -0.04 3.20 1.68 1r4yA11 HIS 68 HD2 -0.91 -0.06 -0.23 -0.04 6.97 5.72 1r4yA11 HIS 68 HE1 -0.06 0.00 0.07 -0.04 7.75 7.71 1r4yA11 SER 69 H -1.36 0.11 0.12 -0.55 8.46 6.78 1r4yA11 SER 69 HA -0.35 0.23 0.69 -0.75 4.49 4.30 1r4yA11 SER 69 HB2 -0.40 -0.03 -0.19 -0.04 3.95 3.29 1r4yA11 SER 69 HB3 -0.33 -0.03 -0.02 -0.04 3.93 3.51 1r4yA11 LYS 70 H -0.24 0.17 0.05 -0.55 8.42 7.85 1r4yA11 LYS 70 HA -0.15 0.19 0.76 -0.75 4.32 4.36 1r4yA11 LYS 70 HB2 -0.11 -0.04 0.17 -0.04 1.87 1.85 1r4yA11 LYS 70 HB3 -0.09 0.04 0.24 -0.04 1.79 1.94 1r4yA11 LYS 70 HG2 -0.04 0.06 0.05 -0.04 1.46 1.49 1r4yA11 LYS 70 HG3 -0.04 -0.01 0.01 -0.04 1.46 1.38 1r4yA11 LYS 70 HD2 -0.04 0.00 0.05 -0.04 1.69 1.66 1r4yA11 LYS 70 HD3 -0.02 0.03 0.01 -0.04 1.68 1.67 1r4yA11 LYS 70 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.93 1r4yA11 LYS 70 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.92 1r4yA11 ASP 71 H -0.36 0.38 -0.12 -0.55 8.40 7.75 1r4yA11 ASP 71 HA -0.11 0.15 0.38 -0.75 4.63 4.29 1r4yA11 ASP 71 HB2 -0.24 -0.17 -0.49 -0.04 2.71 1.78 1r4yA11 ASP 71 HB3 -0.21 -0.08 -0.29 -0.04 2.70 2.08 1r4yA11 GLY 72 H -0.60 -0.01 -0.09 -0.55 8.43 7.18 1r4yA11 GLY 72 HA2 -0.32 0.01 0.43 -0.51 4.01 3.62 1r4yA11 GLY 72 HA3 -0.12 0.30 0.89 -0.51 4.01 4.57 1r4yA11 ASN 73 H -0.36 0.20 -0.44 -0.55 8.53 7.38 1r4yA11 ASN 73 HA -0.85 0.10 0.69 -0.75 4.76 3.95 1r4yA11 ASN 73 HB2 -0.37 0.08 -0.21 -0.04 2.88 2.34 1r4yA11 ASN 73 HB3 -0.15 0.02 0.01 -0.04 2.79 2.62 1r4yA11 ASN 73 HD21 0.27 0.00 -0.05 -0.04 7.03 7.21 1r4yA11 ASN 73 HD22 0.12 0.03 0.00 -0.04 7.74 7.84 1r4yA11 GLY 74 H -0.44 0.04 -0.09 -0.55 8.43 7.39 1r4yA11 GLY 74 HA2 -0.17 0.19 0.51 -0.51 4.01 4.03 1r4yA11 GLY 74 HA3 -0.21 -0.10 0.34 -0.51 4.01 3.52 1r4yA11 LYS 75 H -0.12 0.05 0.07 -0.55 8.42 7.86 1r4yA11 LYS 75 HA -0.03 0.14 0.42 -0.75 4.32 4.09 1r4yA11 LYS 75 HB2 -0.05 -0.07 0.18 -0.04 1.87 1.89 1r4yA11 LYS 75 HB3 -0.01 0.07 0.06 -0.04 1.79 1.88 1r4yA11 LYS 75 HG2 -0.03 0.06 0.04 -0.04 1.46 1.48 1r4yA11 LYS 75 HG3 -0.05 -0.02 0.06 -0.04 1.46 1.41 1r4yA11 LYS 75 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1r4yA11 LYS 75 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.66 1r4yA11 LYS 75 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 1r4yA11 LYS 75 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.92 1r4yA11 THR 76 H -0.00 0.03 -0.00 -0.55 8.28 7.76 1r4yA11 THR 76 HA 0.24 0.31 0.63 -0.75 4.39 4.82 1r4yA11 THR 76 HB 0.09 -0.07 -0.11 -0.04 4.32 4.19 1r4yA11 THR 76 HG23 0.16 -0.00 -0.07 -0.04 1.22 1.27 1r4yA11 ASP 77 H -0.14 -0.07 -0.31 -0.55 8.40 7.32 1r4yA11 ASP 77 HA -0.19 0.03 0.38 -0.75 4.63 4.10 1r4yA11 ASP 77 HB2 -0.62 0.01 0.10 -0.04 2.71 2.16 1r4yA11 ASP 77 HB3 -0.52 0.03 0.02 -0.04 2.70 2.19 1r4yA11 HIS 78 H -0.36 0.07 0.15 -0.55 8.41 7.72 1r4yA11 HIS 78 HA 0.47 0.22 0.56 -0.75 4.63 5.13 1r4yA11 HIS 78 HB2 0.14 -0.03 0.21 -0.04 3.26 3.54 1r4yA11 HIS 78 HB3 0.18 0.12 0.17 -0.04 3.20 3.61 1r4yA11 HIS 78 HD2 0.06 0.03 -0.04 -0.04 6.97 6.98 1r4yA11 HIS 78 HE1 -0.00 0.25 -0.02 -0.04 7.75 7.94 1r4yA11 TYR 79 H 0.27 0.05 -0.92 -0.55 8.29 7.14 1r4yA11 TYR 79 HA 0.10 -0.06 0.45 -0.75 4.56 4.29 1r4yA11 TYR 79 HB2 -0.06 0.04 0.03 -0.04 3.06 3.03 1r4yA11 TYR 79 HB3 -0.24 -0.14 -0.20 -0.04 2.98 2.36 1r4yA11 TYR 79 HD2 0.02 -0.01 -0.12 -0.04 7.15 7.00 1r4yA11 TYR 79 HE2 -0.21 -0.08 -0.17 -0.04 6.85 6.35 1r4yA11 LEU 80 H 0.30 0.09 0.17 -0.55 8.37 8.38 1r4yA11 LEU 80 HA -0.05 0.29 0.85 -0.75 4.35 4.69 1r4yA11 LEU 80 HB2 0.17 0.08 0.14 -0.04 1.64 1.98 1r4yA11 LEU 80 HB3 0.23 -0.08 -0.03 -0.04 1.64 1.72 1r4yA11 LEU 80 HG 0.06 0.03 -0.07 -0.04 1.64 1.62 1r4yA11 LEU 80 HD13 0.13 -0.01 0.03 -0.04 0.93 1.03 1r4yA11 LEU 80 HD23 -0.12 -0.03 -0.24 -0.04 0.89 0.46 1r4yA11 LEU 81 H -0.47 0.59 0.35 -0.55 8.37 8.30 1r4yA11 LEU 81 HA -0.14 0.02 0.95 -0.75 4.35 4.42 1r4yA11 LEU 81 HB2 -0.47 0.01 -0.06 -0.04 1.64 1.08 1r4yA11 LEU 81 HB3 -0.10 0.03 0.02 -0.04 1.64 1.54 1r4yA11 LEU 81 HG -0.38 0.02 -0.52 -0.04 1.64 0.72 1r4yA11 LEU 81 HD13 -0.75 0.04 -0.35 -0.04 0.93 -0.18 1r4yA11 LEU 81 HD23 0.31 -0.08 -0.72 -0.04 0.89 0.36 1r4yA11 GLU 82 H -0.24 0.30 0.21 -0.55 8.60 8.32 1r4yA11 GLU 82 HA -0.33 0.44 1.00 -0.75 4.29 4.65 1r4yA11 GLU 82 HB2 -0.26 -0.01 -0.11 -0.04 2.09 1.68 1r4yA11 GLU 82 HB3 -0.53 -0.07 -0.14 -0.04 1.99 1.21 1r4yA11 GLU 82 HG2 0.14 -0.01 -0.29 -0.04 2.34 2.14 1r4yA11 GLU 82 HG3 0.02 0.03 -0.16 -0.04 2.34 2.19 1r4yA11 PHE 83 H 0.03 0.25 0.19 -0.55 8.34 8.27 1r4yA11 PHE 83 HA 0.15 0.18 0.97 -0.75 4.62 5.17 1r4yA11 PHE 83 HB2 0.13 0.08 -0.19 -0.04 3.15 3.12 1r4yA11 PHE 83 HB3 0.04 -0.12 0.07 -0.04 3.06 3.01 1r4yA11 PHE 83 HD2 0.13 -0.06 -0.18 -0.04 7.28 7.13 1r4yA11 PHE 83 HE2 -0.35 0.02 -0.18 -0.04 7.38 6.84 1r4yA11 PHE 83 HZ -1.70 -0.06 0.01 -0.04 7.32 5.53 1r4yA11 PRO 84 HA -0.46 0.20 0.31 -0.51 4.44 3.98 1r4yA11 PRO 84 HB2 -0.59 0.24 -0.02 -0.04 2.28 1.86 1r4yA11 PRO 84 HB3 -0.82 -0.02 -0.12 -0.04 2.02 1.01 1r4yA11 PRO 84 HG2 -0.59 0.02 0.08 -0.04 2.03 1.50 1r4yA11 PRO 84 HG3 -1.79 -0.01 0.06 -0.04 2.03 0.25 1r4yA11 PRO 84 HD2 -1.67 0.12 0.09 -0.04 3.68 2.18 1r4yA11 PRO 84 HD3 -0.38 0.11 0.19 -0.04 3.65 3.53 1r4yA11 THR 85 H -0.29 0.34 0.36 -0.55 8.28 8.13 1r4yA11 THR 85 HA 0.06 0.07 0.58 -0.75 4.39 4.34 1r4yA11 THR 85 HB 0.15 0.03 -0.00 -0.04 4.32 4.46 1r4yA11 THR 85 HG23 -0.34 -0.01 -0.18 -0.04 1.22 0.66 1r4yA11 PHE 86 H 0.11 0.15 0.14 -0.55 8.34 8.18 1r4yA11 PHE 86 HA -0.04 0.21 0.74 -0.75 4.62 4.78 1r4yA11 PHE 86 HB2 -0.14 0.00 0.08 -0.04 3.15 3.05 1r4yA11 PHE 86 HB3 -0.30 -0.15 0.05 -0.04 3.06 2.61 1r4yA11 PHE 86 HD2 -1.18 -0.07 0.01 -0.04 7.28 5.99 1r4yA11 PHE 86 HE2 -0.38 -0.03 0.01 -0.04 7.38 6.94 1r4yA11 PHE 86 HZ -0.09 0.27 0.09 -0.04 7.32 7.54 1r4yA11 PRO 87 HA -0.20 0.22 0.63 -0.51 4.44 4.58 1r4yA11 PRO 87 HB2 -0.16 -0.01 0.06 -0.04 2.28 2.12 1r4yA11 PRO 87 HB3 -0.57 0.10 0.12 -0.04 2.02 1.64 1r4yA11 PRO 87 HG2 -0.06 0.01 0.14 -0.04 2.03 2.07 1r4yA11 PRO 87 HG3 -0.18 0.04 0.09 -0.04 2.03 1.94 1r4yA11 PRO 87 HD2 0.05 0.06 0.23 -0.04 3.68 3.98 1r4yA11 PRO 87 HD3 0.01 0.24 0.24 -0.04 3.65 4.09 1r4yA11 ASP 88 H 0.00 0.15 0.05 -0.55 8.40 8.06 1r4yA11 ASP 88 HA 0.03 0.06 0.34 -0.75 4.63 4.30 1r4yA11 ASP 88 HB2 -0.05 -0.13 -0.01 -0.04 2.71 2.48 1r4yA11 ASP 88 HB3 0.12 0.05 0.04 -0.04 2.70 2.88 1r4yA11 GLY 89 H 0.04 0.01 -0.62 -0.55 8.43 7.31 1r4yA11 GLY 89 HA2 0.13 0.07 0.18 -0.51 4.01 3.89 1r4yA11 GLY 89 HA3 0.08 0.13 0.66 -0.51 4.01 4.36 1r4yA11 HIS 90 H -0.11 -0.09 -0.11 -0.55 8.41 7.56 1r4yA11 HIS 90 HA 0.03 0.14 0.74 -0.75 4.63 4.79 1r4yA11 HIS 90 HB2 -0.00 0.04 0.06 -0.04 3.26 3.32 1r4yA11 HIS 90 HB3 0.03 -0.02 -0.03 -0.04 3.20 3.13 1r4yA11 HIS 90 HD2 0.04 -0.02 -0.02 -0.04 6.97 6.93 1r4yA11 HIS 90 HE1 -0.72 0.04 -0.06 -0.04 7.75 6.96 1r4yA11 ASP 91 H 0.09 0.09 0.13 -0.55 8.40 8.16 1r4yA11 ASP 91 HA -0.27 0.06 0.55 -0.75 4.63 4.21 1r4yA11 ASP 91 HB2 0.02 -0.01 0.15 -0.04 2.71 2.83 1r4yA11 ASP 91 HB3 -0.00 -0.02 0.03 -0.04 2.70 2.67 1r4yA11 TYR 92 H -0.40 0.16 0.21 -0.55 8.29 7.70 1r4yA11 TYR 92 HA -0.16 0.12 0.67 -0.75 4.56 4.44 1r4yA11 TYR 92 HB2 0.32 -0.04 -0.01 -0.04 3.06 3.29 1r4yA11 TYR 92 HB3 -0.13 0.11 0.07 -0.04 2.98 2.99 1r4yA11 TYR 92 HD2 -0.55 -0.02 -0.13 -0.04 7.15 6.42 1r4yA11 TYR 92 HE2 0.10 -0.04 -0.13 -0.04 6.85 6.74 1r4yA11 LYS 93 H 0.07 0.19 0.09 -0.55 8.42 8.22 1r4yA11 LYS 93 HA -0.20 0.07 0.76 -0.75 4.32 4.20 1r4yA11 LYS 93 HB2 -0.03 0.12 0.18 -0.04 1.87 2.11 1r4yA11 LYS 93 HB3 -0.05 0.01 0.07 -0.04 1.79 1.78 1r4yA11 LYS 93 HG2 0.01 0.00 0.12 -0.04 1.46 1.55 1r4yA11 LYS 93 HG3 0.07 -0.02 0.20 -0.04 1.46 1.66 1r4yA11 LYS 93 HD2 0.03 -0.10 -0.13 -0.04 1.69 1.45 1r4yA11 LYS 93 HD3 0.02 0.41 -0.15 -0.04 1.68 1.92 1r4yA11 LYS 93 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.86 1r4yA11 LYS 93 HE3 -0.01 -0.05 -0.13 -0.04 2.99 2.76 1r4yA11 PHE 94 H -0.50 0.50 -0.09 -0.55 8.34 7.70 1r4yA11 PHE 94 HA 0.19 0.13 0.63 -0.75 4.62 4.81 1r4yA11 PHE 94 HB2 0.34 0.32 0.06 -0.04 3.15 3.84 1r4yA11 PHE 94 HB3 0.21 -0.02 0.01 -0.04 3.06 3.22 1r4yA11 PHE 94 HD2 0.30 -0.03 -0.07 -0.04 7.28 7.43 1r4yA11 PHE 94 HE2 0.14 -0.03 0.03 -0.04 7.38 7.47 1r4yA11 PHE 94 HZ 0.19 -0.03 -0.04 -0.04 7.32 7.39 1r4yA11 ASP 95 H -0.56 0.07 -0.00 -0.55 8.40 7.35 1r4yA11 ASP 95 HA 0.12 0.03 0.62 -0.75 4.63 4.66 1r4yA11 ASP 95 HB2 -0.33 0.03 0.10 -0.04 2.71 2.48 1r4yA11 ASP 95 HB3 -0.14 0.02 -0.02 -0.04 2.70 2.53 1r4yA11 SER 96 H -0.10 -0.02 -0.32 -0.55 8.46 7.48 1r4yA11 SER 96 HA -0.01 0.06 0.60 -0.75 4.49 4.38 1r4yA11 SER 96 HB2 -0.07 -0.15 0.06 -0.04 3.95 3.75 1r4yA11 SER 96 HB3 -0.02 0.27 -0.03 -0.04 3.93 4.11 1r4yA11 LYS 97 H 0.02 0.17 0.14 -0.55 8.42 8.20 1r4yA11 LYS 97 HA 0.05 0.21 -0.23 -0.75 4.32 3.60 1r4yA11 LYS 97 HB2 0.04 0.19 0.07 -0.04 1.87 2.13 1r4yA11 LYS 97 HB3 0.04 -0.07 0.15 -0.04 1.79 1.86 1r4yA11 LYS 97 HG2 0.02 -0.13 0.09 -0.04 1.46 1.41 1r4yA11 LYS 97 HG3 0.02 0.02 -0.26 -0.04 1.46 1.20 1r4yA11 LYS 97 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.59 1r4yA11 LYS 97 HD3 0.02 0.07 0.01 -0.04 1.68 1.74 1r4yA11 LYS 97 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 1r4yA11 LYS 97 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 1r4yA11 LYS 98 H 0.02 0.07 -0.12 -0.55 8.42 7.83 1r4yA11 LYS 98 HA 0.02 0.06 0.55 -0.75 4.32 4.20 1r4yA11 LYS 98 HB2 0.02 0.01 -0.21 -0.04 1.87 1.65 1r4yA11 LYS 98 HB3 0.01 -0.03 -0.01 -0.04 1.79 1.72 1r4yA11 LYS 98 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 1r4yA11 LYS 98 HG3 0.02 0.02 0.11 -0.04 1.46 1.56 1r4yA11 LYS 98 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1r4yA11 LYS 98 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.60 1r4yA11 LYS 98 HE2 0.02 0.14 0.01 -0.04 2.99 3.12 1r4yA11 LYS 98 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1r4yA11 PRO 99 HA 0.02 0.08 0.33 -0.51 4.44 4.36 1r4yA11 PRO 99 HB2 0.01 0.03 -0.04 -0.04 2.28 2.24 1r4yA11 PRO 99 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1r4yA11 PRO 99 HG2 -0.00 0.01 -0.02 -0.04 2.03 1.98 1r4yA11 PRO 99 HG3 -0.00 0.01 0.05 -0.04 2.03 2.05 1r4yA11 PRO 99 HD2 -0.01 0.06 0.17 -0.04 3.68 3.86 1r4yA11 PRO 99 HD3 -0.00 0.09 0.26 -0.04 3.65 3.96 1r4yA11 LYS 100 H 0.03 0.15 0.09 -0.55 8.42 8.13 1r4yA11 LYS 100 HA 0.06 0.17 0.75 -0.75 4.32 4.54 1r4yA11 LYS 100 HB2 0.06 0.31 0.03 -0.04 1.87 2.23 1r4yA11 LYS 100 HB3 0.05 -0.09 0.08 -0.04 1.79 1.79 1r4yA11 LYS 100 HG2 0.07 -0.14 -0.16 -0.04 1.46 1.19 1r4yA11 LYS 100 HG3 0.10 0.17 -0.15 -0.04 1.46 1.55 1r4yA11 LYS 100 HD2 0.13 -0.07 -0.05 -0.04 1.69 1.67 1r4yA11 LYS 100 HD3 0.10 0.06 0.08 -0.04 1.68 1.88 1r4yA11 LYS 100 HE2 0.06 -0.11 -0.02 -0.04 2.99 2.88 1r4yA11 LYS 100 HE3 0.06 0.09 0.03 -0.04 2.99 3.14 1r4yA11 GLU 101 H 0.08 0.18 0.14 -0.55 8.60 8.46 1r4yA11 GLU 101 HA 0.08 0.08 0.75 -0.75 4.29 4.44 1r4yA11 GLU 101 HB2 0.06 -0.05 0.10 -0.04 2.09 2.15 1r4yA11 GLU 101 HB3 0.16 0.12 0.05 -0.04 1.99 2.28 1r4yA11 GLU 101 HG2 0.10 -0.01 0.04 -0.04 2.34 2.43 1r4yA11 GLU 101 HG3 0.16 -0.03 0.12 -0.04 2.34 2.55 1r4yA11 ASN 102 H 0.10 0.01 0.13 -0.55 8.53 8.23 1r4yA11 ASN 102 HA 0.05 0.09 0.36 -0.75 4.76 4.50 1r4yA11 ASN 102 HB2 0.07 -0.07 0.11 -0.04 2.88 2.94 1r4yA11 ASN 102 HB3 -0.01 0.02 -0.19 -0.04 2.79 2.58 1r4yA11 ASN 102 HD21 -0.04 -0.02 -0.06 -0.04 7.03 6.87 1r4yA11 ASN 102 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.68 1r4yA11 PRO 103 HA -0.24 0.13 0.49 -0.51 4.44 4.31 1r4yA11 PRO 103 HB2 -0.35 0.12 0.16 -0.04 2.28 2.16 1r4yA11 PRO 103 HB3 -0.24 0.02 0.11 -0.04 2.02 1.87 1r4yA11 PRO 103 HG2 -0.04 0.01 0.12 -0.04 2.03 2.08 1r4yA11 PRO 103 HG3 0.10 0.06 0.09 -0.04 2.03 2.23 1r4yA11 PRO 103 HD2 -0.04 0.05 0.13 -0.04 3.68 3.78 1r4yA11 PRO 103 HD3 0.04 0.14 0.19 -0.04 3.65 3.98 1r4yA11 GLY 104 H -0.25 0.16 0.09 -0.55 8.43 7.89 1r4yA11 GLY 104 HA2 -0.36 -0.04 0.23 -0.51 4.01 3.33 1r4yA11 GLY 104 HA3 -0.62 0.21 0.51 -0.51 4.01 3.60 1r4yA11 PRO 105 HA -0.04 0.10 0.62 -0.51 4.44 4.62 1r4yA11 PRO 105 HB2 0.01 0.01 0.11 -0.04 2.28 2.37 1r4yA11 PRO 105 HB3 -0.00 0.07 0.14 -0.04 2.02 2.19 1r4yA11 PRO 105 HG2 0.09 -0.04 0.15 -0.04 2.03 2.19 1r4yA11 PRO 105 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 1r4yA11 PRO 105 HD2 -0.15 0.20 0.20 -0.04 3.68 3.89 1r4yA11 PRO 105 HD3 -0.15 0.08 0.17 -0.04 3.65 3.70 1r4yA11 ALA 106 H -0.17 0.04 0.11 -0.55 8.40 7.83 1r4yA11 ALA 106 HA -0.26 0.33 0.55 -0.75 4.34 4.20 1r4yA11 ALA 106 HB3 -1.01 -0.02 -0.02 -0.04 1.41 0.32 1r4yA11 ARG 107 H -0.29 0.26 0.35 -0.55 8.46 8.23 1r4yA11 ARG 107 HA -0.23 0.14 0.86 -0.75 4.34 4.36 1r4yA11 ARG 107 HB2 -0.20 -0.03 -0.06 -0.04 1.90 1.57 1r4yA11 ARG 107 HB3 -0.15 -0.16 -0.07 -0.04 1.80 1.38 1r4yA11 ARG 107 HG2 -0.26 0.04 -0.13 -0.04 1.67 1.28 1r4yA11 ARG 107 HG3 -0.16 0.23 -0.50 -0.04 1.67 1.20 1r4yA11 ARG 107 HD2 0.05 -0.12 -0.49 -0.04 3.22 2.61 1r4yA11 ARG 107 HD3 -0.21 -0.04 -0.48 -0.04 3.22 2.45 1r4yA11 VAL 108 H -0.03 0.44 0.33 -0.55 8.24 8.43 1r4yA11 VAL 108 HA -0.16 0.16 0.87 -0.75 4.13 4.25 1r4yA11 VAL 108 HB -0.03 -0.12 0.14 -0.04 2.12 2.06 1r4yA11 VAL 108 HG13 0.18 0.00 0.15 -0.04 0.97 1.26 1r4yA11 VAL 108 HG23 0.13 -0.01 -0.13 -0.04 0.95 0.90 1r4yA11 ILE 109 H -0.25 0.50 0.40 -0.55 8.25 8.35 1r4yA11 ILE 109 HA -0.47 0.38 0.99 -0.75 4.18 4.33 1r4yA11 ILE 109 HB -0.34 -0.11 0.02 -0.04 1.89 1.42 1r4yA11 ILE 109 HG12 -0.43 0.02 -0.14 -0.04 1.49 0.90 1r4yA11 ILE 109 HG13 -1.08 -0.02 -0.14 -0.04 1.21 -0.07 1r4yA11 ILE 109 HG23 -0.43 -0.01 -0.07 -0.04 0.93 0.38 1r4yA11 ILE 109 HD13 -0.74 0.01 -0.42 -0.04 0.88 -0.31 1r4yA11 TYR 110 H -0.54 0.47 0.29 -0.55 8.29 7.96 1r4yA11 TYR 110 HA -0.17 0.15 0.41 -0.75 4.56 4.19 1r4yA11 TYR 110 HB2 -0.05 -0.15 -0.29 -0.04 3.06 2.53 1r4yA11 TYR 110 HB3 -0.05 0.02 -0.45 -0.04 2.98 2.46 1r4yA11 TYR 110 HD2 -0.05 0.12 -0.46 -0.04 7.15 6.72 1r4yA11 TYR 110 HE2 -0.07 -0.01 -0.18 -0.04 6.85 6.55 1r4yA11 THR 111 H 0.07 0.11 0.11 -0.55 8.28 8.02 1r4yA11 THR 111 HA 0.08 0.16 0.63 -0.75 4.39 4.50 1r4yA11 THR 111 HB 0.13 0.23 0.05 -0.04 4.32 4.70 1r4yA11 THR 111 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.00 1r4yA11 TYR 112 H 0.27 0.38 -0.04 -0.55 8.29 8.35 1r4yA11 TYR 112 HA 0.10 0.36 0.65 -0.75 4.56 4.92 1r4yA11 TYR 112 HB2 0.04 0.02 -0.15 -0.04 3.06 2.93 1r4yA11 TYR 112 HB3 0.19 -0.00 -0.04 -0.04 2.98 3.09 1r4yA11 TYR 112 HD2 0.23 -0.03 -0.44 -0.04 7.15 6.86 1r4yA11 TYR 112 HE2 0.12 -0.03 -0.20 -0.04 6.85 6.69 1r4yA11 PRO 113 HA -1.36 0.12 0.31 -0.51 4.44 3.00 1r4yA11 PRO 113 HB2 -0.45 0.01 -0.03 -0.04 2.28 1.77 1r4yA11 PRO 113 HB3 -1.34 0.08 0.04 -0.04 2.02 0.77 1r4yA11 PRO 113 HG2 -0.21 -0.06 0.11 -0.04 2.03 1.83 1r4yA11 PRO 113 HG3 -0.24 0.06 0.06 -0.04 2.03 1.87 1r4yA11 PRO 113 HD2 -0.07 0.03 0.30 -0.04 3.68 3.90 1r4yA11 PRO 113 HD3 0.04 0.19 0.13 -0.04 3.65 3.97 1r4yA11 ASN 114 H -0.18 0.11 -0.03 -0.55 8.53 7.89 1r4yA11 ASN 114 HA -0.15 -0.01 0.31 -0.75 4.76 4.16 1r4yA11 ASN 114 HB2 -0.07 0.01 0.03 -0.04 2.88 2.81 1r4yA11 ASN 114 HB3 -0.05 -0.02 -0.16 -0.04 2.79 2.52 1r4yA11 ASN 114 HD21 -0.04 -0.02 -0.08 -0.04 7.03 6.85 1r4yA11 ASN 114 HD22 -0.05 -0.01 -0.03 -0.04 7.74 7.61 1r4yA11 LYS 115 H -0.19 0.07 0.13 -0.55 8.42 7.88 1r4yA11 LYS 115 HA -0.07 0.38 0.42 -0.75 4.32 4.29 1r4yA11 LYS 115 HB2 -0.31 -0.06 0.17 -0.04 1.87 1.64 1r4yA11 LYS 115 HB3 -0.33 -0.09 0.10 -0.04 1.79 1.43 1r4yA11 LYS 115 HG2 -2.16 -0.03 -0.08 -0.04 1.46 -0.86 1r4yA11 LYS 115 HG3 -1.05 0.18 -0.04 -0.04 1.46 0.51 1r4yA11 LYS 115 HD2 -0.52 -0.02 -0.09 -0.04 1.69 1.03 1r4yA11 LYS 115 HD3 -0.70 0.07 -0.09 -0.04 1.68 0.92 1r4yA11 LYS 115 HE2 -0.27 0.01 -0.01 -0.04 2.99 2.69 1r4yA11 LYS 115 HE3 -0.32 0.06 0.08 -0.04 2.99 2.76 1r4yA11 VAL 116 H 0.05 0.76 0.30 -0.55 8.24 8.80 1r4yA11 VAL 116 HA 0.03 0.06 0.42 -0.75 4.13 3.88 1r4yA11 VAL 116 HB 0.01 -0.15 0.19 -0.04 2.12 2.13 1r4yA11 VAL 116 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.85 1r4yA11 VAL 116 HG23 0.01 0.08 -0.09 -0.04 0.95 0.91 1r4yA11 PHE 117 H 0.15 0.57 0.18 -0.55 8.34 8.69 1r4yA11 PHE 117 HA -0.07 0.15 0.42 -0.75 4.62 4.37 1r4yA11 PHE 117 HB2 -0.08 0.06 0.12 -0.04 3.15 3.21 1r4yA11 PHE 117 HB3 -0.05 -0.05 0.16 -0.04 3.06 3.08 1r4yA11 PHE 117 HD2 -0.12 0.05 -0.03 -0.04 7.28 7.13 1r4yA11 PHE 117 HE2 -0.29 -0.00 -0.09 -0.04 7.38 6.96 1r4yA11 PHE 117 HZ -2.08 -0.07 -0.09 -0.04 7.32 5.04 1r4yA11 CYS 118 H -0.39 0.66 0.43 -0.55 8.50 8.65 1r4yA11 CYS 118 HA -0.42 0.04 0.69 -0.75 4.58 4.14 1r4yA11 CYS 118 HB2 -0.84 -0.05 -0.04 -0.04 2.97 2.00 1r4yA11 CYS 118 HB3 -1.92 -0.09 0.00 -0.04 2.97 0.92 1r4yA11 GLY 119 H -0.77 0.30 0.22 -0.55 8.43 7.65 1r4yA11 GLY 119 HA2 -1.72 0.02 0.20 -0.51 4.01 2.00 1r4yA11 GLY 119 HA3 -0.17 0.13 0.65 -0.51 4.01 4.11 1r4yA11 ILE 120 H 0.08 0.23 0.21 -0.55 8.25 8.21 1r4yA11 ILE 120 HA -0.23 0.40 1.07 -0.75 4.18 4.67 1r4yA11 ILE 120 HB 0.27 -0.12 0.01 -0.04 1.89 2.02 1r4yA11 ILE 120 HG12 -1.21 -0.11 -0.51 -0.04 1.49 -0.38 1r4yA11 ILE 120 HG13 -0.19 -0.06 -0.11 -0.04 1.21 0.81 1r4yA11 ILE 120 HG23 -0.18 0.03 -0.12 -0.04 0.93 0.61 1r4yA11 ILE 120 HD13 -0.34 0.02 -0.14 -0.04 0.88 0.38 1r4yA11 ILE 121 H -0.19 0.52 0.37 -0.55 8.25 8.40 1r4yA11 ILE 121 HA -0.05 0.25 1.14 -0.75 4.18 4.76 1r4yA11 ILE 121 HB -0.10 0.06 -0.04 -0.04 1.89 1.76 1r4yA11 ILE 121 HG12 -0.35 0.04 -0.01 -0.04 1.49 1.13 1r4yA11 ILE 121 HG13 -0.22 0.03 -0.35 -0.04 1.21 0.63 1r4yA11 ILE 121 HG23 -0.07 -0.03 -0.42 -0.04 0.93 0.37 1r4yA11 ILE 121 HD13 -0.41 -0.00 -0.14 -0.04 0.88 0.28 1r4yA11 ALA 122 H -0.14 0.72 0.32 -0.55 8.40 8.76 1r4yA11 ALA 122 HA -0.17 0.16 0.36 -0.75 4.34 3.94 1r4yA11 ALA 122 HB3 -0.05 -0.01 -0.28 -0.04 1.41 1.04 1r4yA11 HIS 123 H 0.10 0.24 0.04 -0.55 8.41 8.25 1r4yA11 HIS 123 HA -0.00 0.33 0.84 -0.75 4.63 5.05 1r4yA11 HIS 123 HB2 -0.01 0.02 0.04 -0.04 3.26 3.28 1r4yA11 HIS 123 HB3 -0.00 -0.09 -0.15 -0.04 3.20 2.91 1r4yA11 HIS 123 HD2 -0.00 0.12 -0.80 -0.04 6.97 6.24 1r4yA11 HIS 123 HE1 0.02 0.06 -0.05 -0.04 7.75 7.73 1r4yA11 THR 124 H 0.02 0.36 0.00 -0.55 8.28 8.11 1r4yA11 THR 124 HA 0.04 0.21 0.59 -0.75 4.39 4.48 1r4yA11 THR 124 HB 0.03 0.01 -0.21 -0.04 4.32 4.12 1r4yA11 THR 124 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.17 1r4yA11 LYS 125 H 0.06 0.11 -0.60 -0.55 8.42 7.43 1r4yA11 LYS 125 HA 0.02 0.25 0.85 -0.75 4.32 4.69 1r4yA11 LYS 125 HB2 0.03 0.07 -0.02 -0.04 1.87 1.91 1r4yA11 LYS 125 HB3 0.04 -0.17 0.04 -0.04 1.79 1.66 1r4yA11 LYS 125 HG2 0.01 0.01 -0.10 -0.04 1.46 1.34 1r4yA11 LYS 125 HG3 0.01 0.07 0.09 -0.04 1.46 1.59 1r4yA11 LYS 125 HD2 0.01 0.07 0.01 -0.04 1.69 1.74 1r4yA11 LYS 125 HD3 0.02 -0.11 0.05 -0.04 1.68 1.60 1r4yA11 LYS 125 HE2 0.01 -0.14 0.04 -0.04 2.99 2.87 1r4yA11 LYS 125 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 1r4yA11 GLU 126 H 0.03 0.04 -0.16 -0.55 8.60 7.96 1r4yA11 GLU 126 HA 0.01 0.15 0.40 -0.75 4.29 4.09 1r4yA11 GLU 126 HB2 0.01 -0.04 -0.40 -0.04 2.09 1.61 1r4yA11 GLU 126 HB3 -0.00 -0.07 0.03 -0.04 1.99 1.90 1r4yA11 GLU 126 HG2 0.00 0.10 0.20 -0.04 2.34 2.61 1r4yA11 GLU 126 HG3 0.00 -0.00 0.03 -0.04 2.34 2.32 1r4yA11 ASN 127 H 0.00 -0.07 0.08 -0.55 8.53 8.00 1r4yA11 ASN 127 HA 0.00 0.20 0.73 -0.75 4.76 4.95 1r4yA11 ASN 127 HB2 -0.01 0.10 -0.15 -0.04 2.88 2.79 1r4yA11 ASN 127 HB3 -0.02 -0.07 0.01 -0.04 2.79 2.67 1r4yA11 ASN 127 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.90 1r4yA11 ASN 127 HD22 -0.03 0.01 -0.05 -0.04 7.74 7.64 1r4yA11 GLN 128 H -0.04 0.04 0.03 -0.55 8.47 7.96 1r4yA11 GLN 128 HA -0.27 0.14 0.66 -0.75 4.36 4.13 1r4yA11 GLN 128 HB2 -0.09 -0.06 -0.14 -0.04 2.15 1.81 1r4yA11 GLN 128 HB3 -0.15 0.03 0.17 -0.04 2.02 2.02 1r4yA11 GLN 128 HG2 -0.39 0.02 0.17 -0.04 2.40 2.15 1r4yA11 GLN 128 HG3 -0.12 0.05 -0.03 -0.04 2.39 2.25 1r4yA11 GLN 128 HE21 -0.06 0.01 0.00 -0.04 6.97 6.88 1r4yA11 GLN 128 HE22 -0.05 -0.01 0.00 -0.04 7.69 7.59 1r4yA11 GLY 129 H 0.01 0.09 -0.10 -0.55 8.43 7.89 1r4yA11 GLY 129 HA2 -0.02 0.26 0.85 -0.51 4.01 4.58 1r4yA11 GLY 129 HA3 0.02 -0.07 0.35 -0.51 4.01 3.80 1r4yA11 GLU 130 H 0.06 0.05 0.11 -0.55 8.60 8.27 1r4yA11 GLU 130 HA 0.08 0.16 0.49 -0.75 4.29 4.27 1r4yA11 GLU 130 HB2 0.03 -0.07 0.10 -0.04 2.09 2.10 1r4yA11 GLU 130 HB3 0.01 0.09 -0.13 -0.04 1.99 1.92 1r4yA11 GLU 130 HG2 -0.00 0.04 -0.00 -0.04 2.34 2.33 1r4yA11 GLU 130 HG3 0.01 0.05 0.05 -0.04 2.34 2.42 1r4yA11 LEU 131 H 0.03 0.22 0.16 -0.55 8.37 8.23 1r4yA11 LEU 131 HA -0.35 0.09 0.68 -0.75 4.35 4.01 1r4yA11 LEU 131 HB2 -0.08 0.03 -0.03 -0.04 1.64 1.52 1r4yA11 LEU 131 HB3 -0.05 0.05 0.01 -0.04 1.64 1.60 1r4yA11 LEU 131 HG -0.12 0.02 -0.17 -0.04 1.64 1.33 1r4yA11 LEU 131 HD13 -0.93 0.01 -0.20 -0.04 0.93 -0.23 1r4yA11 LEU 131 HD23 0.12 0.01 -0.11 -0.04 0.89 0.86 1r4yA11 LYS 132 H -0.16 0.33 0.18 -0.55 8.42 8.22 1r4yA11 LYS 132 HA -0.07 0.14 0.62 -0.75 4.32 4.26 1r4yA11 LYS 132 HB2 -0.03 0.03 0.14 -0.04 1.87 1.97 1r4yA11 LYS 132 HB3 -0.04 0.06 -0.08 -0.04 1.79 1.69 1r4yA11 LYS 132 HG2 -0.03 -0.07 -0.17 -0.04 1.46 1.14 1r4yA11 LYS 132 HG3 -0.04 0.13 -0.00 -0.04 1.46 1.51 1r4yA11 LYS 132 HD2 -0.00 -0.02 -0.07 -0.04 1.69 1.56 1r4yA11 LYS 132 HD3 -0.01 0.05 -0.03 -0.04 1.68 1.65 1r4yA11 LYS 132 HE2 -0.01 0.00 -0.13 -0.04 2.99 2.82 1r4yA11 LYS 132 HE3 0.00 -0.09 -0.18 -0.04 2.99 2.68 1r4yA11 LEU 133 H -0.04 0.14 0.22 -0.55 8.37 8.15 1r4yA11 LEU 133 HA 0.02 0.16 0.95 -0.75 4.35 4.74 1r4yA11 LEU 133 HB2 -0.08 -0.07 0.17 -0.04 1.64 1.62 1r4yA11 LEU 133 HB3 0.03 0.06 0.17 -0.04 1.64 1.86 1r4yA11 LEU 133 HG 0.25 -0.02 0.25 -0.04 1.64 2.08 1r4yA11 LEU 133 HD13 0.12 -0.06 -0.18 -0.04 0.93 0.76 1r4yA11 LEU 133 HD23 0.22 0.07 0.11 -0.04 0.89 1.25 1r4yA11 CYS 134 H 0.17 0.76 0.32 -0.55 8.50 9.20 1r4yA11 CYS 134 HA 0.11 0.08 0.48 -0.75 4.58 4.50 1r4yA11 CYS 134 HB2 0.52 -0.06 -0.06 -0.04 2.97 3.33 1r4yA11 CYS 134 HB3 0.29 -0.00 -0.13 -0.04 2.97 3.08 1r4yA11 SER 135 H 0.13 0.40 0.16 -0.55 8.46 8.61 1r4yA11 SER 135 HA -0.02 0.20 0.93 -0.75 4.49 4.84 1r4yA11 SER 135 HB2 -0.00 -0.04 0.24 -0.04 3.95 4.11 1r4yA11 SER 135 HB3 -0.05 0.01 0.09 -0.04 3.93 3.94 1r4yA11 HIS 136 H -0.23 0.30 -0.02 -0.55 8.41 7.92 1r4yA11 HIS 136 HA -0.39 0.27 0.67 -0.75 4.63 4.43 1r4yA11 HIS 136 HB2 -1.33 0.02 -0.12 -0.04 3.26 1.79 1r4yA11 HIS 136 HB3 -1.85 -0.10 -0.09 -0.04 3.20 1.12 1r4yA11 HIS 136 HD2 -0.47 0.00 -0.03 -0.04 6.97 6.43 1r4yA11 HIS 136 HE1 -0.06 0.10 0.05 -0.04 7.75 7.80