============================================================================= 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 9.312 -0.706 -0.685 -99.200 -91.000 TRP6 4 1.020 10.884 0.755 -1.697 -99.200 -91.000 TYR 11 0.840 12.062 -4.714 6.577 -99.200 -91.000 HIS 21 0.900 3.121 8.174 7.313 -99.200 -91.000 HIS 22 0.900 3.405 5.494 13.757 -99.200 -91.000 TYR 34 0.840 17.650 3.538 15.398 -99.200 -91.000 HIS 36 0.900 20.200 6.672 13.042 -99.200 -91.000 TRP 37 1.040 22.782 13.281 8.616 -99.200 -91.000 TRP6 37 1.020 25.099 13.503 9.015 -99.200 -91.000 PHE 38 1.000 20.816 6.765 4.788 -99.200 -91.000 TYR 42 0.840 25.488 12.702 0.755 -99.200 -91.000 PHE 57 1.000 18.294 6.737 -1.440 -99.200 -91.000 HIS 68 0.900 24.375 16.771 11.253 -99.200 -91.000 HIS 78 0.900 19.244 19.915 1.801 -99.200 -91.000 TYR 79 0.840 18.633 15.869 9.461 -99.200 -91.000 PHE 83 1.000 11.316 5.598 13.304 -99.200 -91.000 PHE 86 1.000 11.300 -3.201 15.125 -99.200 -91.000 HIS 90 0.900 7.666 -4.238 16.631 -99.200 -91.000 TYR 92 0.840 12.992 0.834 18.268 -99.200 -91.000 PHE 94 1.000 9.034 5.868 17.647 -99.200 -91.000 TYR 110 0.840 12.486 10.307 7.369 -99.200 -91.000 TYR 112 0.840 14.128 18.692 8.691 -99.200 -91.000 PHE 117 1.000 9.649 4.745 1.644 -99.200 -91.000 HIS 123 0.900 24.046 -3.718 6.636 -99.200 -91.000 HIS 136 0.900 9.635 -2.050 -4.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r4yA10 ALA 1 HA 0.02 0.02 0.15 -0.75 4.34 3.78 1r4yA10 ALA 1 HB3 0.06 0.00 0.08 -0.04 1.41 1.51 1r4yA10 VAL 2 H 0.07 0.09 0.11 -0.55 8.24 7.95 1r4yA10 VAL 2 HA -0.01 0.10 0.49 -0.75 4.13 3.96 1r4yA10 VAL 2 HB -0.22 0.04 0.11 -0.04 2.12 2.01 1r4yA10 VAL 2 HG13 -0.47 0.00 0.00 -0.04 0.97 0.46 1r4yA10 VAL 2 HG23 -0.31 0.02 -0.01 -0.04 0.95 0.62 1r4yA10 THR 3 H 0.04 0.16 0.15 -0.55 8.28 8.08 1r4yA10 THR 3 HA 0.29 0.03 0.71 -0.75 4.39 4.66 1r4yA10 THR 3 HB 0.06 0.01 0.15 -0.04 4.32 4.50 1r4yA10 THR 3 HG23 0.08 -0.01 -0.24 -0.04 1.22 1.01 1r4yA10 TRP 4 H 0.66 0.62 0.15 -0.55 7.97 8.86 1r4yA10 TRP 4 HA 0.15 0.02 0.62 -0.75 4.62 4.66 1r4yA10 TRP 4 HB2 0.20 0.10 0.07 -0.04 3.23 3.57 1r4yA10 TRP 4 HB3 0.09 -0.03 -0.09 -0.04 3.23 3.16 1r4yA10 TRP 4 HD1 0.19 0.09 0.05 -0.04 7.22 7.51 1r4yA10 TRP 4 HE1 0.16 -0.02 -0.01 -0.04 10.20 10.29 1r4yA10 TRP 4 HE3 -0.03 -0.04 -0.09 -0.04 7.59 7.39 1r4yA10 TRP 4 HZ2 0.39 0.02 -0.04 -0.04 7.44 7.77 1r4yA10 TRP 4 HZ3 0.01 0.10 0.08 -0.04 7.13 7.28 1r4yA10 TRP 4 HH2 0.25 0.24 0.10 -0.04 7.19 7.74 1r4yA10 THR 5 H 0.13 0.31 -0.11 -0.55 8.28 8.06 1r4yA10 THR 5 HA 0.13 0.22 0.93 -0.75 4.39 4.92 1r4yA10 THR 5 HB 0.04 0.09 0.16 -0.04 4.32 4.57 1r4yA10 THR 5 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.07 1r4yA10 CYS 6 H 0.16 0.35 0.01 -0.55 8.50 8.47 1r4yA10 CYS 6 HA 0.09 0.22 0.79 -0.75 4.58 4.92 1r4yA10 CYS 6 HB2 0.25 0.00 0.07 -0.04 2.97 3.25 1r4yA10 CYS 6 HB3 0.07 0.03 -0.08 -0.04 2.97 2.95 1r4yA10 GLY 7 H 0.04 0.17 -0.30 -0.55 8.43 7.79 1r4yA10 GLY 7 HA2 0.02 0.02 0.26 -0.51 4.01 3.80 1r4yA10 GLY 7 HA3 0.03 0.08 0.26 -0.51 4.01 3.86 1r4yA10 GLY 8 H 0.00 -0.01 -0.31 -0.55 8.43 7.57 1r4yA10 GLY 8 HA2 -0.00 0.07 0.32 -0.51 4.01 3.88 1r4yA10 GLY 8 HA3 0.01 0.12 0.48 -0.51 4.01 4.12 1r4yA10 LEU 9 H -0.09 0.22 0.08 -0.55 8.37 8.03 1r4yA10 LEU 9 HA -0.14 0.20 0.89 -0.75 4.35 4.55 1r4yA10 LEU 9 HB2 -0.38 0.01 0.04 -0.04 1.64 1.26 1r4yA10 LEU 9 HB3 -0.32 0.04 0.08 -0.04 1.64 1.40 1r4yA10 LEU 9 HG -0.07 0.02 -0.39 -0.04 1.64 1.15 1r4yA10 LEU 9 HD13 -0.04 0.01 -0.00 -0.04 0.93 0.85 1r4yA10 LEU 9 HD23 -0.06 -0.00 0.05 -0.04 0.89 0.83 1r4yA10 LEU 10 H -0.19 0.17 0.15 -0.55 8.37 7.95 1r4yA10 LEU 10 HA -0.09 0.17 0.69 -0.75 4.35 4.36 1r4yA10 LEU 10 HB2 -0.06 0.01 0.11 -0.04 1.64 1.66 1r4yA10 LEU 10 HB3 -0.01 -0.01 -0.12 -0.04 1.64 1.46 1r4yA10 LEU 10 HG 0.02 0.02 -0.17 -0.04 1.64 1.47 1r4yA10 LEU 10 HD13 -0.04 -0.03 -0.20 -0.04 0.93 0.62 1r4yA10 LEU 10 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 1r4yA10 TYR 11 H 0.13 0.93 0.25 -0.55 8.29 9.05 1r4yA10 TYR 11 HA 0.05 0.16 0.72 -0.75 4.56 4.74 1r4yA10 TYR 11 HB2 0.14 -0.01 0.08 -0.04 3.06 3.24 1r4yA10 TYR 11 HB3 0.03 0.01 -0.09 -0.04 2.98 2.89 1r4yA10 TYR 11 HD2 0.02 -0.01 -0.24 -0.04 7.15 6.87 1r4yA10 TYR 11 HE2 -0.09 0.00 0.00 -0.04 6.85 6.73 1r4yA10 ASN 12 H 0.11 0.29 0.06 -0.55 8.53 8.45 1r4yA10 ASN 12 HA 0.18 0.03 0.46 -0.75 4.76 4.68 1r4yA10 ASN 12 HB2 0.07 0.10 0.13 -0.04 2.88 3.13 1r4yA10 ASN 12 HB3 0.05 -0.13 0.01 -0.04 2.79 2.69 1r4yA10 ASN 12 HD21 0.04 0.07 -0.00 -0.04 7.03 7.10 1r4yA10 ASN 12 HD22 0.04 0.01 0.01 -0.04 7.74 7.75 1r4yA10 GLN 13 H 0.28 0.56 0.26 -0.55 8.47 9.02 1r4yA10 GLN 13 HA -0.23 0.02 0.30 -0.75 4.36 3.70 1r4yA10 GLN 13 HB2 0.36 0.12 0.15 -0.04 2.15 2.74 1r4yA10 GLN 13 HB3 0.06 0.02 0.11 -0.04 2.02 2.17 1r4yA10 GLN 13 HG2 -0.19 0.04 -0.08 -0.04 2.40 2.12 1r4yA10 GLN 13 HG3 -0.57 -0.08 -0.21 -0.04 2.39 1.49 1r4yA10 GLN 13 HE21 0.12 0.05 -0.08 -0.04 6.97 7.01 1r4yA10 GLN 13 HE22 -0.20 0.01 -0.05 -0.04 7.69 7.41 1r4yA10 ASN 14 H -0.03 0.31 -0.14 -0.55 8.53 8.13 1r4yA10 ASN 14 HA -0.15 0.06 0.28 -0.75 4.76 4.19 1r4yA10 ASN 14 HB2 -0.02 0.15 0.07 -0.04 2.88 3.04 1r4yA10 ASN 14 HB3 -0.02 0.03 -0.10 -0.04 2.79 2.65 1r4yA10 ASN 14 HD21 -0.00 0.02 -0.01 -0.04 7.03 6.99 1r4yA10 ASN 14 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.68 1r4yA10 LYS 15 H -0.01 0.32 -0.60 -0.55 8.42 7.57 1r4yA10 LYS 15 HA -0.01 0.06 0.70 -0.75 4.32 4.31 1r4yA10 LYS 15 HB2 0.05 -0.03 0.13 -0.04 1.87 1.98 1r4yA10 LYS 15 HB3 0.08 0.04 -0.08 -0.04 1.79 1.80 1r4yA10 LYS 15 HG2 0.07 0.01 -0.00 -0.04 1.46 1.50 1r4yA10 LYS 15 HG3 0.05 -0.03 0.02 -0.04 1.46 1.46 1r4yA10 LYS 15 HD2 0.06 -0.09 0.07 -0.04 1.69 1.69 1r4yA10 LYS 15 HD3 0.06 0.14 -0.04 -0.04 1.68 1.80 1r4yA10 LYS 15 HE2 0.05 -0.01 0.00 -0.04 2.99 2.99 1r4yA10 LYS 15 HE3 0.04 -0.09 -0.00 -0.04 2.99 2.90 1r4yA10 ALA 16 H -0.03 0.53 -0.04 -0.55 8.40 8.32 1r4yA10 ALA 16 HA 0.01 -0.02 0.31 -0.75 4.34 3.89 1r4yA10 ALA 16 HB3 -0.02 0.00 -0.03 -0.04 1.41 1.32 1r4yA10 GLU 17 H -0.21 0.57 -0.39 -0.55 8.60 8.02 1r4yA10 GLU 17 HA -0.05 0.12 0.58 -0.75 4.29 4.18 1r4yA10 GLU 17 HB2 -0.27 0.02 -0.02 -0.04 2.09 1.79 1r4yA10 GLU 17 HB3 -0.46 -0.04 -0.05 -0.04 1.99 1.40 1r4yA10 GLU 17 HG2 -0.31 0.05 0.06 -0.04 2.34 2.10 1r4yA10 GLU 17 HG3 -0.62 0.08 -0.05 -0.04 2.34 1.71 1r4yA10 SER 18 H -0.30 0.54 -0.01 -0.55 8.46 8.15 1r4yA10 SER 18 HA -0.53 -0.00 0.30 -0.75 4.49 3.51 1r4yA10 SER 18 HB2 -0.15 0.02 0.20 -0.04 3.95 3.98 1r4yA10 SER 18 HB3 -0.07 -0.02 0.30 -0.04 3.93 4.11 1r4yA10 ASN 19 H -0.09 0.60 -0.42 -0.55 8.53 8.08 1r4yA10 ASN 19 HA 0.04 0.01 0.31 -0.75 4.76 4.36 1r4yA10 ASN 19 HB2 0.10 0.10 -0.01 -0.04 2.88 3.03 1r4yA10 ASN 19 HB3 0.18 0.04 0.02 -0.04 2.79 2.99 1r4yA10 ASN 19 HD21 0.22 0.05 -0.05 -0.04 7.03 7.22 1r4yA10 ASN 19 HD22 0.30 -0.10 0.17 -0.04 7.74 8.06 1r4yA10 SER 20 H 0.01 0.29 -0.20 -0.55 8.46 8.02 1r4yA10 SER 20 HA -0.61 0.01 0.35 -0.75 4.49 3.49 1r4yA10 SER 20 HB2 0.09 -0.05 0.05 -0.04 3.95 4.00 1r4yA10 SER 20 HB3 0.06 0.13 0.17 -0.04 3.93 4.25 1r4yA10 HIS 21 H -0.15 0.20 -0.70 -0.55 8.41 7.22 1r4yA10 HIS 21 HA -0.18 -0.00 0.36 -0.75 4.63 4.05 1r4yA10 HIS 21 HB2 -0.27 0.11 0.16 -0.04 3.26 3.22 1r4yA10 HIS 21 HB3 -0.02 -0.06 -0.05 -0.04 3.20 3.02 1r4yA10 HIS 21 HD2 0.00 -0.03 -0.04 -0.04 6.97 6.87 1r4yA10 HIS 21 HE1 -0.10 -0.05 -0.07 -0.04 7.75 7.50 1r4yA10 HIS 22 H -0.56 0.26 -0.12 -0.55 8.41 7.45 1r4yA10 HIS 22 HA 0.06 0.03 0.49 -0.75 4.63 4.47 1r4yA10 HIS 22 HB2 0.38 0.00 -0.00 -0.04 3.26 3.60 1r4yA10 HIS 22 HB3 0.19 -0.07 0.07 -0.04 3.20 3.34 1r4yA10 HIS 22 HD2 0.13 -0.07 -0.04 -0.04 6.97 6.94 1r4yA10 HIS 22 HE1 0.16 -0.12 -0.04 -0.04 7.75 7.71 1r4yA10 ALA 23 H -0.29 0.17 -0.17 -0.55 8.40 7.56 1r4yA10 ALA 23 HA -0.60 -0.03 0.27 -0.75 4.34 3.23 1r4yA10 ALA 23 HB3 -1.55 0.02 0.03 -0.04 1.41 -0.13 1r4yA10 PRO 24 HA 0.01 0.08 0.56 -0.51 4.44 4.58 1r4yA10 PRO 24 HB2 0.09 0.02 -0.13 -0.04 2.28 2.22 1r4yA10 PRO 24 HB3 0.08 -0.01 0.07 -0.04 2.02 2.13 1r4yA10 PRO 24 HG2 0.13 0.05 -0.01 -0.04 2.03 2.15 1r4yA10 PRO 24 HG3 0.19 -0.02 0.04 -0.04 2.03 2.20 1r4yA10 PRO 24 HD2 -0.10 0.10 0.21 -0.04 3.68 3.85 1r4yA10 PRO 24 HD3 0.10 0.06 0.14 -0.04 3.65 3.91 1r4yA10 LEU 25 H 0.02 0.13 0.12 -0.55 8.37 8.08 1r4yA10 LEU 25 HA 0.15 0.08 0.39 -0.75 4.35 4.21 1r4yA10 LEU 25 HB2 -0.01 0.02 0.16 -0.04 1.64 1.77 1r4yA10 LEU 25 HB3 0.12 -0.06 0.17 -0.04 1.64 1.83 1r4yA10 LEU 25 HG 0.28 -0.05 -0.03 -0.04 1.64 1.79 1r4yA10 LEU 25 HD13 0.05 0.05 -0.05 -0.04 0.93 0.93 1r4yA10 LEU 25 HD23 -0.18 -0.09 -0.01 -0.04 0.89 0.57 1r4yA10 SER 26 H 0.19 0.49 0.32 -0.55 8.46 8.92 1r4yA10 SER 26 HA 0.26 -0.02 0.22 -0.75 4.49 4.20 1r4yA10 SER 26 HB2 0.14 -0.01 -0.61 -0.04 3.95 3.43 1r4yA10 SER 26 HB3 0.14 0.02 -0.24 -0.04 3.93 3.81 1r4yA10 ASP 27 H 0.22 0.14 0.02 -0.55 8.40 8.23 1r4yA10 ASP 27 HA 0.24 0.26 0.72 -0.75 4.63 5.10 1r4yA10 ASP 27 HB2 0.45 0.02 -0.14 -0.04 2.71 2.99 1r4yA10 ASP 27 HB3 0.43 -0.09 0.05 -0.04 2.70 3.05 1r4yA10 GLY 28 H 0.20 0.32 0.36 -0.55 8.43 8.77 1r4yA10 GLY 28 HA2 0.09 0.15 0.47 -0.51 4.01 4.20 1r4yA10 GLY 28 HA3 0.12 -0.04 0.37 -0.51 4.01 3.94 1r4yA10 LYS 29 H 0.13 0.28 -0.09 -0.55 8.42 8.18 1r4yA10 LYS 29 HA 0.08 0.08 0.46 -0.75 4.32 4.19 1r4yA10 LYS 29 HB2 0.11 -0.04 -0.38 -0.04 1.87 1.52 1r4yA10 LYS 29 HB3 0.09 -0.06 0.09 -0.04 1.79 1.87 1r4yA10 LYS 29 HG2 0.06 -0.01 0.20 -0.04 1.46 1.67 1r4yA10 LYS 29 HG3 0.07 0.19 -0.03 -0.04 1.46 1.65 1r4yA10 LYS 29 HD2 0.05 -0.04 0.00 -0.04 1.69 1.65 1r4yA10 LYS 29 HD3 0.06 -0.03 0.00 -0.04 1.68 1.68 1r4yA10 LYS 29 HE2 0.04 -0.03 0.02 -0.04 2.99 2.98 1r4yA10 LYS 29 HE3 0.04 0.04 0.05 -0.04 2.99 3.07 1r4yA10 THR 30 H 0.12 0.22 0.04 -0.55 8.28 8.11 1r4yA10 THR 30 HA 0.15 0.10 0.78 -0.75 4.39 4.67 1r4yA10 THR 30 HB 0.36 0.22 0.04 -0.04 4.32 4.89 1r4yA10 THR 30 HG23 0.23 -0.01 -0.23 -0.04 1.22 1.16 1r4yA10 GLY 31 H 0.12 0.14 0.19 -0.55 8.43 8.34 1r4yA10 GLY 31 HA2 0.06 -0.01 0.28 -0.51 4.01 3.83 1r4yA10 GLY 31 HA3 0.05 0.01 -0.07 -0.51 4.01 3.49 1r4yA10 SER 32 H 0.10 0.14 -0.43 -0.55 8.46 7.72 1r4yA10 SER 32 HA 0.11 0.06 0.47 -0.75 4.49 4.38 1r4yA10 SER 32 HB2 0.03 0.13 0.06 -0.04 3.95 4.13 1r4yA10 SER 32 HB3 0.32 -0.09 0.08 -0.04 3.93 4.21 1r4yA10 SER 33 H 0.24 0.14 -0.29 -0.55 8.46 8.00 1r4yA10 SER 33 HA 0.04 0.11 0.24 -0.75 4.49 4.12 1r4yA10 SER 33 HB2 -0.11 0.09 0.32 -0.04 3.95 4.21 1r4yA10 SER 33 HB3 -0.19 -0.03 -0.22 -0.04 3.93 3.46 1r4yA10 TYR 34 H 0.17 0.06 0.00 -0.55 8.29 7.97 1r4yA10 TYR 34 HA 0.22 0.02 0.16 -0.75 4.56 4.21 1r4yA10 TYR 34 HB2 0.24 -0.05 0.01 -0.04 3.06 3.22 1r4yA10 TYR 34 HB3 0.25 0.05 0.08 -0.04 2.98 3.32 1r4yA10 TYR 34 HD2 0.25 0.04 -0.01 -0.04 7.15 7.38 1r4yA10 TYR 34 HE2 0.03 0.03 -0.05 -0.04 6.85 6.82 1r4yA10 PRO 35 HA 0.71 0.07 0.43 -0.51 4.44 5.14 1r4yA10 PRO 35 HB2 0.18 0.04 0.03 -0.04 2.28 2.49 1r4yA10 PRO 35 HB3 0.32 -0.05 -0.05 -0.04 2.02 2.20 1r4yA10 PRO 35 HG2 0.09 0.25 0.10 -0.04 2.03 2.43 1r4yA10 PRO 35 HG3 -0.30 -0.04 -0.07 -0.04 2.03 1.57 1r4yA10 PRO 35 HD2 0.14 0.11 0.06 -0.04 3.68 3.95 1r4yA10 PRO 35 HD3 -0.07 0.01 0.41 -0.04 3.65 3.95 1r4yA10 HIS 36 H 0.39 0.43 0.32 -0.55 8.41 9.00 1r4yA10 HIS 36 HA 0.15 -0.06 0.70 -0.75 4.63 4.67 1r4yA10 HIS 36 HB2 0.08 -0.01 0.19 -0.04 3.26 3.49 1r4yA10 HIS 36 HB3 -0.01 0.09 -0.02 -0.04 3.20 3.23 1r4yA10 HIS 36 HD2 0.30 0.14 0.12 -0.04 6.97 7.48 1r4yA10 HIS 36 HE1 0.05 -0.02 -0.05 -0.04 7.75 7.69 1r4yA10 TRP 37 H 0.40 0.08 0.14 -0.55 7.97 8.05 1r4yA10 TRP 37 HA -0.27 0.29 0.59 -0.75 4.62 4.49 1r4yA10 TRP 37 HB2 0.48 0.06 0.07 -0.04 3.23 3.80 1r4yA10 TRP 37 HB3 0.09 -0.04 0.10 -0.04 3.23 3.34 1r4yA10 TRP 37 HD1 -0.04 0.31 -0.05 -0.04 7.22 7.40 1r4yA10 TRP 37 HE1 0.10 0.01 -0.11 -0.04 10.20 10.17 1r4yA10 TRP 37 HE3 -0.32 -0.02 -0.04 -0.04 7.59 7.17 1r4yA10 TRP 37 HZ2 0.01 0.15 -0.16 -0.04 7.44 7.41 1r4yA10 TRP 37 HZ3 -0.30 0.03 -0.03 -0.04 7.13 6.79 1r4yA10 TRP 37 HH2 -0.11 0.28 -0.49 -0.04 7.19 6.83 1r4yA10 PHE 38 H -0.02 0.94 0.07 -0.55 8.34 8.78 1r4yA10 PHE 38 HA -0.54 0.12 0.68 -0.75 4.62 4.13 1r4yA10 PHE 38 HB2 -0.36 -0.07 -0.23 -0.04 3.15 2.46 1r4yA10 PHE 38 HB3 -0.27 0.02 -0.30 -0.04 3.06 2.47 1r4yA10 PHE 38 HD2 -0.22 0.06 -0.07 -0.04 7.28 7.00 1r4yA10 PHE 38 HE2 0.02 0.04 -0.07 -0.04 7.38 7.33 1r4yA10 PHE 38 HZ -0.03 0.01 -0.08 -0.04 7.32 7.18 1r4yA10 THR 39 H -1.26 0.30 -0.12 -0.55 8.28 6.64 1r4yA10 THR 39 HA -1.21 0.10 0.28 -0.75 4.39 2.80 1r4yA10 THR 39 HB -0.60 0.33 -0.06 -0.04 4.32 3.95 1r4yA10 THR 39 HG23 -1.81 0.02 -0.02 -0.04 1.22 -0.63 1r4yA10 ASN 40 H -1.29 0.02 -0.61 -0.55 8.53 6.11 1r4yA10 ASN 40 HA -1.41 -0.03 0.22 -0.75 4.76 2.78 1r4yA10 ASN 40 HB2 -1.25 0.07 -0.06 -0.04 2.88 1.60 1r4yA10 ASN 40 HB3 -0.34 0.21 0.02 -0.04 2.79 2.64 1r4yA10 ASN 40 HD21 0.24 0.18 0.06 -0.04 7.03 7.46 1r4yA10 ASN 40 HD22 0.30 0.11 0.12 -0.04 7.74 8.23 1r4yA10 GLY 41 H -0.51 -0.01 -0.83 -0.55 8.43 6.54 1r4yA10 GLY 41 HA2 -0.27 -0.04 0.22 -0.51 4.01 3.42 1r4yA10 GLY 41 HA3 -0.38 0.16 0.71 -0.51 4.01 3.99 1r4yA10 TYR 42 H -0.50 0.45 -0.31 -0.55 8.29 7.38 1r4yA10 TYR 42 HA -0.01 -0.08 0.29 -0.75 4.56 4.01 1r4yA10 TYR 42 HB2 0.06 0.04 0.07 -0.04 3.06 3.20 1r4yA10 TYR 42 HB3 0.15 0.07 -0.12 -0.04 2.98 3.04 1r4yA10 TYR 42 HD2 -0.01 -0.02 -0.10 -0.04 7.15 6.98 1r4yA10 TYR 42 HE2 0.01 -0.04 0.04 -0.04 6.85 6.83 1r4yA10 ASP 43 H 0.19 0.16 0.14 -0.55 8.40 8.34 1r4yA10 ASP 43 HA 0.08 0.13 0.62 -0.75 4.63 4.71 1r4yA10 ASP 43 HB2 0.10 0.00 0.17 -0.04 2.71 2.94 1r4yA10 ASP 43 HB3 0.11 -0.02 -0.07 -0.04 2.70 2.68 1r4yA10 GLY 44 H 0.25 0.19 -0.11 -0.55 8.43 8.21 1r4yA10 GLY 44 HA2 0.26 0.05 0.37 -0.51 4.01 4.18 1r4yA10 GLY 44 HA3 0.12 -0.04 0.31 -0.51 4.01 3.89 1r4yA10 ASP 45 H 0.05 0.05 0.09 -0.55 8.40 8.05 1r4yA10 ASP 45 HA 0.00 0.11 0.67 -0.75 4.63 4.66 1r4yA10 ASP 45 HB2 0.00 -0.00 -0.08 -0.04 2.71 2.59 1r4yA10 ASP 45 HB3 -0.02 -0.01 0.14 -0.04 2.70 2.77 1r4yA10 GLY 46 H -0.00 0.12 0.17 -0.55 8.43 8.17 1r4yA10 GLY 46 HA2 -0.03 0.03 0.29 -0.51 4.01 3.79 1r4yA10 GLY 46 HA3 0.01 -0.06 0.44 -0.51 4.01 3.88 1r4yA10 LYS 47 H 0.04 -0.01 0.15 -0.55 8.42 8.05 1r4yA10 LYS 47 HA 0.28 0.15 0.70 -0.75 4.32 4.69 1r4yA10 LYS 47 HB2 0.20 -0.07 0.20 -0.04 1.87 2.16 1r4yA10 LYS 47 HB3 0.12 -0.03 0.15 -0.04 1.79 2.00 1r4yA10 LYS 47 HG2 0.06 -0.10 0.07 -0.04 1.46 1.45 1r4yA10 LYS 47 HG3 0.09 0.14 -0.18 -0.04 1.46 1.47 1r4yA10 LYS 47 HD2 0.06 0.20 0.00 -0.04 1.69 1.92 1r4yA10 LYS 47 HD3 0.07 -0.06 0.03 -0.04 1.68 1.68 1r4yA10 LYS 47 HE2 0.04 -0.06 -0.00 -0.04 2.99 2.93 1r4yA10 LYS 47 HE3 0.04 -0.06 -0.01 -0.04 2.99 2.92 1r4yA10 LEU 48 H 0.22 0.07 0.10 -0.55 8.37 8.22 1r4yA10 LEU 48 HA 0.17 -0.06 0.66 -0.75 4.35 4.37 1r4yA10 LEU 48 HB2 -0.01 0.10 -0.12 -0.04 1.64 1.57 1r4yA10 LEU 48 HB3 -0.01 0.12 -0.08 -0.04 1.64 1.63 1r4yA10 LEU 48 HG -0.13 -0.04 -0.07 -0.04 1.64 1.36 1r4yA10 LEU 48 HD13 -0.04 0.02 -0.07 -0.04 0.93 0.79 1r4yA10 LEU 48 HD23 -0.41 0.05 -0.38 -0.04 0.89 0.10 1r4yA10 PRO 49 HA 0.04 0.11 0.38 -0.51 4.44 4.45 1r4yA10 PRO 49 HB2 0.01 0.03 0.06 -0.04 2.28 2.34 1r4yA10 PRO 49 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 1r4yA10 PRO 49 HG2 0.01 0.15 -0.05 -0.04 2.03 2.09 1r4yA10 PRO 49 HG3 0.03 0.01 0.05 -0.04 2.03 2.09 1r4yA10 PRO 49 HD2 0.01 0.19 0.05 -0.04 3.68 3.89 1r4yA10 PRO 49 HD3 0.06 -0.01 0.23 -0.04 3.65 3.89 1r4yA10 LYS 50 H 0.01 0.11 0.08 -0.55 8.42 8.07 1r4yA10 LYS 50 HA 0.01 0.07 0.65 -0.75 4.32 4.29 1r4yA10 LYS 50 HB2 0.01 0.00 0.11 -0.04 1.87 1.96 1r4yA10 LYS 50 HB3 0.01 -0.02 0.20 -0.04 1.79 1.94 1r4yA10 LYS 50 HG2 0.00 0.01 -0.00 -0.04 1.46 1.42 1r4yA10 LYS 50 HG3 0.00 0.01 -0.08 -0.04 1.46 1.35 1r4yA10 LYS 50 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 1r4yA10 LYS 50 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 1r4yA10 LYS 50 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1r4yA10 LYS 50 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1r4yA10 GLY 51 H -0.01 0.32 0.08 -0.55 8.43 8.28 1r4yA10 GLY 51 HA2 -0.02 -0.06 0.35 -0.51 4.01 3.78 1r4yA10 GLY 51 HA3 -0.01 0.16 0.84 -0.51 4.01 4.48 1r4yA10 ARG 52 H -0.03 0.22 0.17 -0.55 8.46 8.26 1r4yA10 ARG 52 HA -0.06 0.03 0.31 -0.75 4.34 3.86 1r4yA10 ARG 52 HB2 -0.05 -0.00 -0.44 -0.04 1.90 1.37 1r4yA10 ARG 52 HB3 -0.11 -0.01 -0.21 -0.04 1.80 1.42 1r4yA10 ARG 52 HG2 -0.06 0.15 0.25 -0.04 1.67 1.97 1r4yA10 ARG 52 HG3 -0.07 0.04 -0.01 -0.04 1.67 1.59 1r4yA10 ARG 52 HD2 -0.17 0.02 0.02 -0.04 3.22 3.04 1r4yA10 ARG 52 HD3 -0.13 -0.22 0.03 -0.04 3.22 2.86 1r4yA10 THR 53 H -0.11 0.20 -0.01 -0.55 8.28 7.81 1r4yA10 THR 53 HA -0.10 0.18 0.88 -0.75 4.39 4.60 1r4yA10 THR 53 HB -0.07 -0.07 0.07 -0.04 4.32 4.21 1r4yA10 THR 53 HG23 -0.07 0.01 0.00 -0.04 1.22 1.12 1r4yA10 PRO 54 HA -0.26 0.24 0.67 -0.51 4.44 4.58 1r4yA10 PRO 54 HB2 -0.20 0.07 0.11 -0.04 2.28 2.21 1r4yA10 PRO 54 HB3 -0.60 0.19 0.22 -0.04 2.02 1.78 1r4yA10 PRO 54 HG2 -0.12 0.01 -0.01 -0.04 2.03 1.87 1r4yA10 PRO 54 HG3 -0.34 0.00 0.03 -0.04 2.03 1.68 1r4yA10 PRO 54 HD2 -0.11 0.06 0.17 -0.04 3.68 3.75 1r4yA10 PRO 54 HD3 -0.17 0.11 -0.05 -0.04 3.65 3.51 1r4yA10 ILE 55 H -0.12 0.20 0.16 -0.55 8.25 7.94 1r4yA10 ILE 55 HA -0.23 0.14 0.84 -0.75 4.18 4.17 1r4yA10 ILE 55 HB -0.11 -0.01 0.01 -0.04 1.89 1.74 1r4yA10 ILE 55 HG12 -0.10 0.15 -0.26 -0.04 1.49 1.23 1r4yA10 ILE 55 HG13 -0.01 -0.01 -0.08 -0.04 1.21 1.07 1r4yA10 ILE 55 HG23 -0.39 0.03 -0.05 -0.04 0.93 0.48 1r4yA10 ILE 55 HD13 0.04 -0.04 -0.29 -0.04 0.88 0.55 1r4yA10 LYS 56 H -0.34 0.14 0.16 -0.55 8.42 7.83 1r4yA10 LYS 56 HA -0.20 0.14 0.84 -0.75 4.32 4.35 1r4yA10 LYS 56 HB2 -0.10 0.06 0.00 -0.04 1.87 1.80 1r4yA10 LYS 56 HB3 -0.14 0.02 0.05 -0.04 1.79 1.67 1r4yA10 LYS 56 HG2 0.01 -0.24 0.03 -0.04 1.46 1.23 1r4yA10 LYS 56 HG3 -0.02 0.03 -0.05 -0.04 1.46 1.39 1r4yA10 LYS 56 HD2 -0.08 0.03 -0.44 -0.04 1.69 1.16 1r4yA10 LYS 56 HD3 0.02 -0.03 -0.51 -0.04 1.68 1.12 1r4yA10 LYS 56 HE2 0.01 -0.00 -0.11 -0.04 2.99 2.85 1r4yA10 LYS 56 HE3 -0.02 -0.00 -0.07 -0.04 2.99 2.86 1r4yA10 PHE 57 H 0.13 -0.01 0.14 -0.55 8.34 8.06 1r4yA10 PHE 57 HA 0.07 0.24 0.85 -0.75 4.62 5.02 1r4yA10 PHE 57 HB2 0.06 -0.26 0.14 -0.04 3.15 3.05 1r4yA10 PHE 57 HB3 0.07 0.13 0.04 -0.04 3.06 3.25 1r4yA10 PHE 57 HD2 0.01 -0.03 -0.17 -0.04 7.28 7.06 1r4yA10 PHE 57 HE2 -0.01 0.08 -0.14 -0.04 7.38 7.27 1r4yA10 PHE 57 HZ 0.28 -0.03 -0.11 -0.04 7.32 7.41 1r4yA10 GLY 58 H 0.26 0.02 0.24 -0.55 8.43 8.40 1r4yA10 GLY 58 HA2 0.10 0.03 0.35 -0.51 4.01 3.99 1r4yA10 GLY 58 HA3 0.13 0.25 0.82 -0.51 4.01 4.70 1r4yA10 LYS 59 H 0.20 -0.01 0.13 -0.55 8.42 8.19 1r4yA10 LYS 59 HA 0.08 0.23 0.92 -0.75 4.32 4.80 1r4yA10 LYS 59 HB2 0.02 -0.07 0.19 -0.04 1.87 1.96 1r4yA10 LYS 59 HB3 0.04 -0.03 0.12 -0.04 1.79 1.89 1r4yA10 LYS 59 HG2 0.14 -0.04 -0.21 -0.04 1.46 1.31 1r4yA10 LYS 59 HG3 0.08 0.16 0.03 -0.04 1.46 1.69 1r4yA10 LYS 59 HD2 0.10 0.12 -0.01 -0.04 1.69 1.86 1r4yA10 LYS 59 HD3 0.07 -0.09 0.05 -0.04 1.68 1.68 1r4yA10 LYS 59 HE2 0.14 0.01 -0.12 -0.04 2.99 2.98 1r4yA10 LYS 59 HE3 0.13 0.04 -0.02 -0.04 2.99 3.10 1r4yA10 SER 60 H 0.06 0.24 0.19 -0.55 8.46 8.40 1r4yA10 SER 60 HA 0.06 0.12 0.48 -0.75 4.49 4.40 1r4yA10 SER 60 HB2 0.05 0.04 0.10 -0.04 3.95 4.10 1r4yA10 SER 60 HB3 0.04 0.00 0.11 -0.04 3.93 4.04 1r4yA10 ASP 61 H 0.03 -0.07 -0.38 -0.55 8.40 7.43 1r4yA10 ASP 61 HA 0.01 0.22 0.60 -0.75 4.63 4.71 1r4yA10 ASP 61 HB2 0.00 0.04 -0.03 -0.04 2.71 2.69 1r4yA10 ASP 61 HB3 0.02 0.11 0.00 -0.04 2.70 2.80 1r4yA10 CYS 62 H -0.03 -0.08 -0.03 -0.55 8.50 7.81 1r4yA10 CYS 62 HA -0.08 0.20 0.44 -0.75 4.58 4.39 1r4yA10 CYS 62 HB2 -0.38 -0.06 -0.01 -0.04 2.97 2.48 1r4yA10 CYS 62 HB3 -0.65 0.05 -0.02 -0.04 2.97 2.31 1r4yA10 ASP 63 H 0.08 0.27 -0.08 -0.55 8.40 8.12 1r4yA10 ASP 63 HA 0.23 0.04 0.43 -0.75 4.63 4.58 1r4yA10 ASP 63 HB2 0.15 -0.16 0.10 -0.04 2.71 2.76 1r4yA10 ASP 63 HB3 0.09 -0.06 0.11 -0.04 2.70 2.80 1r4yA10 ARG 64 H 0.03 -0.05 -0.75 -0.55 8.46 7.14 1r4yA10 ARG 64 HA 0.01 -0.07 0.25 -0.75 4.34 3.77 1r4yA10 ARG 64 HB2 -0.03 -0.13 0.09 -0.04 1.90 1.79 1r4yA10 ARG 64 HB3 -0.03 0.13 0.13 -0.04 1.80 1.99 1r4yA10 ARG 64 HG2 -0.29 0.08 -0.43 -0.04 1.67 0.99 1r4yA10 ARG 64 HG3 -0.35 0.18 -0.28 -0.04 1.67 1.17 1r4yA10 ARG 64 HD2 -0.09 -0.07 0.08 -0.04 3.22 3.10 1r4yA10 ARG 64 HD3 -0.64 -0.01 -0.05 -0.04 3.22 2.48 1r4yA10 PRO 65 HA -0.53 0.19 0.25 -0.51 4.44 3.83 1r4yA10 PRO 65 HB2 -0.12 0.03 -0.09 -0.04 2.28 2.05 1r4yA10 PRO 65 HB3 -0.16 -0.03 -0.25 -0.04 2.02 1.53 1r4yA10 PRO 65 HG2 0.01 -0.02 0.07 -0.04 2.03 2.05 1r4yA10 PRO 65 HG3 -0.01 -0.04 0.05 -0.04 2.03 1.99 1r4yA10 PRO 65 HD2 -0.03 0.06 0.16 -0.04 3.68 3.82 1r4yA10 PRO 65 HD3 -0.01 0.06 0.19 -0.04 3.65 3.86 1r4yA10 PRO 66 HA -0.01 0.15 0.26 -0.51 4.44 4.34 1r4yA10 PRO 66 HB2 0.27 -0.10 0.13 -0.04 2.28 2.55 1r4yA10 PRO 66 HB3 0.28 -0.06 0.16 -0.04 2.02 2.36 1r4yA10 PRO 66 HG2 0.06 0.21 0.06 -0.04 2.03 2.31 1r4yA10 PRO 66 HG3 0.06 0.06 0.09 -0.04 2.03 2.20 1r4yA10 PRO 66 HD2 -0.80 0.44 0.13 -0.04 3.68 3.40 1r4yA10 PRO 66 HD3 -1.57 0.19 0.20 -0.04 3.65 2.43 1r4yA10 LYS 67 H 0.25 0.08 -0.03 -0.55 8.42 8.17 1r4yA10 LYS 67 HA -0.02 0.18 0.74 -0.75 4.32 4.47 1r4yA10 LYS 67 HB2 -0.16 0.19 -0.05 -0.04 1.87 1.82 1r4yA10 LYS 67 HB3 -0.22 -0.32 0.20 -0.04 1.79 1.41 1r4yA10 LYS 67 HG2 -0.22 -0.13 0.05 -0.04 1.46 1.12 1r4yA10 LYS 67 HG3 -0.15 0.05 0.05 -0.04 1.46 1.36 1r4yA10 LYS 67 HD2 -0.09 0.07 0.06 -0.04 1.69 1.69 1r4yA10 LYS 67 HD3 -0.23 0.04 0.01 -0.04 1.68 1.45 1r4yA10 LYS 67 HE2 -0.12 -0.00 -0.00 -0.04 2.99 2.82 1r4yA10 LYS 67 HE3 -0.13 -0.07 -0.01 -0.04 2.99 2.74 1r4yA10 HIS 68 H -0.11 0.35 -0.15 -0.55 8.41 7.95 1r4yA10 HIS 68 HA -0.59 0.04 0.78 -0.75 4.63 4.10 1r4yA10 HIS 68 HB2 -1.33 -0.01 0.05 -0.04 3.26 1.93 1r4yA10 HIS 68 HB3 -1.12 0.12 -0.05 -0.04 3.20 2.11 1r4yA10 HIS 68 HD2 -0.73 0.06 0.05 -0.04 6.97 6.30 1r4yA10 HIS 68 HE1 -0.18 0.11 -0.06 -0.04 7.75 7.58 1r4yA10 SER 69 H -1.17 0.10 0.15 -0.55 8.46 6.99 1r4yA10 SER 69 HA -0.08 0.10 0.32 -0.75 4.49 4.08 1r4yA10 SER 69 HB2 -0.23 -0.04 -0.44 -0.04 3.95 3.21 1r4yA10 SER 69 HB3 -0.18 -0.03 -0.10 -0.04 3.93 3.58 1r4yA10 LYS 70 H -0.59 -0.10 0.16 -0.55 8.42 7.34 1r4yA10 LYS 70 HA -0.18 0.26 0.71 -0.75 4.32 4.36 1r4yA10 LYS 70 HB2 -0.29 -0.11 0.18 -0.04 1.87 1.61 1r4yA10 LYS 70 HB3 -0.30 -0.02 -0.07 -0.04 1.79 1.37 1r4yA10 LYS 70 HG2 -0.13 0.06 0.04 -0.04 1.46 1.40 1r4yA10 LYS 70 HG3 -0.12 0.09 0.11 -0.04 1.46 1.50 1r4yA10 LYS 70 HD2 -0.11 0.04 0.00 -0.04 1.69 1.58 1r4yA10 LYS 70 HD3 -0.16 -0.14 0.04 -0.04 1.68 1.38 1r4yA10 LYS 70 HE2 -0.11 0.12 0.04 -0.04 2.99 3.00 1r4yA10 LYS 70 HE3 -0.08 0.02 0.01 -0.04 2.99 2.90 1r4yA10 ASP 71 H -0.12 0.16 0.02 -0.55 8.40 7.92 1r4yA10 ASP 71 HA 0.04 0.17 0.56 -0.75 4.63 4.65 1r4yA10 ASP 71 HB2 -0.02 -0.06 0.14 -0.04 2.71 2.72 1r4yA10 ASP 71 HB3 -0.00 0.08 0.19 -0.04 2.70 2.93 1r4yA10 GLY 72 H -0.33 0.24 -0.95 -0.55 8.43 6.85 1r4yA10 GLY 72 HA2 0.16 0.01 0.19 -0.51 4.01 3.85 1r4yA10 GLY 72 HA3 -0.01 0.26 0.76 -0.51 4.01 4.52 1r4yA10 ASN 73 H -0.25 0.27 -0.17 -0.55 8.53 7.84 1r4yA10 ASN 73 HA -0.96 0.08 0.84 -0.75 4.76 3.96 1r4yA10 ASN 73 HB2 -0.51 -0.00 -0.27 -0.04 2.88 2.06 1r4yA10 ASN 73 HB3 -0.31 0.09 0.11 -0.04 2.79 2.64 1r4yA10 ASN 73 HD21 -1.89 0.41 -0.17 -0.04 7.03 5.35 1r4yA10 ASN 73 HD22 -1.24 -0.04 -0.16 -0.04 7.74 6.26 1r4yA10 GLY 74 H -0.50 -0.02 0.01 -0.55 8.43 7.37 1r4yA10 GLY 74 HA2 -0.20 0.06 0.41 -0.51 4.01 3.77 1r4yA10 GLY 74 HA3 -0.25 -0.08 0.35 -0.51 4.01 3.51 1r4yA10 LYS 75 H -0.21 -0.01 -0.02 -0.55 8.42 7.63 1r4yA10 LYS 75 HA -0.08 0.27 0.88 -0.75 4.32 4.64 1r4yA10 LYS 75 HB2 -0.12 -0.03 0.18 -0.04 1.87 1.85 1r4yA10 LYS 75 HB3 -0.07 0.04 0.15 -0.04 1.79 1.87 1r4yA10 LYS 75 HG2 -0.07 0.10 0.01 -0.04 1.46 1.45 1r4yA10 LYS 75 HG3 -0.09 -0.04 -0.00 -0.04 1.46 1.28 1r4yA10 LYS 75 HD2 -0.07 -0.01 0.02 -0.04 1.69 1.59 1r4yA10 LYS 75 HD3 -0.05 0.03 0.02 -0.04 1.68 1.64 1r4yA10 LYS 75 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 1r4yA10 LYS 75 HE3 -0.05 -0.00 -0.00 -0.04 2.99 2.90 1r4yA10 THR 76 H -0.09 0.10 0.02 -0.55 8.28 7.76 1r4yA10 THR 76 HA 0.15 0.29 0.70 -0.75 4.39 4.77 1r4yA10 THR 76 HB -0.01 -0.06 0.02 -0.04 4.32 4.23 1r4yA10 THR 76 HG23 -0.05 -0.00 -0.05 -0.04 1.22 1.08 1r4yA10 ASP 77 H -0.25 -0.06 -0.55 -0.55 8.40 6.99 1r4yA10 ASP 77 HA -0.23 0.04 0.41 -0.75 4.63 4.10 1r4yA10 ASP 77 HB2 -0.98 0.05 0.07 -0.04 2.71 1.81 1r4yA10 ASP 77 HB3 -0.62 -0.06 -0.08 -0.04 2.70 1.90 1r4yA10 HIS 78 H -0.05 0.05 0.15 -0.55 8.41 8.01 1r4yA10 HIS 78 HA 0.43 0.34 0.71 -0.75 4.63 5.36 1r4yA10 HIS 78 HB2 0.14 0.01 0.21 -0.04 3.26 3.59 1r4yA10 HIS 78 HB3 0.14 0.02 0.17 -0.04 3.20 3.48 1r4yA10 HIS 78 HD2 0.05 -0.34 -0.22 -0.04 6.97 6.41 1r4yA10 HIS 78 HE1 0.00 -0.09 -0.02 -0.04 7.75 7.60 1r4yA10 TYR 79 H 0.41 0.03 -0.98 -0.55 8.29 7.20 1r4yA10 TYR 79 HA 0.19 0.02 0.55 -0.75 4.56 4.56 1r4yA10 TYR 79 HB2 0.07 0.06 0.01 -0.04 3.06 3.15 1r4yA10 TYR 79 HB3 -0.16 -0.20 -0.09 -0.04 2.98 2.49 1r4yA10 TYR 79 HD2 -0.26 -0.02 -0.13 -0.04 7.15 6.70 1r4yA10 TYR 79 HE2 -0.33 -0.05 -0.16 -0.04 6.85 6.27 1r4yA10 LEU 80 H 0.30 0.10 0.11 -0.55 8.37 8.33 1r4yA10 LEU 80 HA -0.05 0.29 0.84 -0.75 4.35 4.68 1r4yA10 LEU 80 HB2 0.18 0.08 0.11 -0.04 1.64 1.97 1r4yA10 LEU 80 HB3 0.17 -0.10 -0.04 -0.04 1.64 1.64 1r4yA10 LEU 80 HG -0.00 -0.00 -0.26 -0.04 1.64 1.33 1r4yA10 LEU 80 HD13 0.04 0.01 0.02 -0.04 0.93 0.96 1r4yA10 LEU 80 HD23 -0.22 -0.06 -0.31 -0.04 0.89 0.26 1r4yA10 LEU 81 H -0.55 0.68 0.31 -0.55 8.37 8.26 1r4yA10 LEU 81 HA -0.25 0.08 0.92 -0.75 4.35 4.35 1r4yA10 LEU 81 HB2 -0.69 0.00 -0.07 -0.04 1.64 0.84 1r4yA10 LEU 81 HB3 -0.19 0.05 -0.09 -0.04 1.64 1.36 1r4yA10 LEU 81 HG -0.87 0.06 -0.98 -0.04 1.64 -0.19 1r4yA10 LEU 81 HD13 0.04 0.01 -0.33 -0.04 0.93 0.62 1r4yA10 LEU 81 HD23 -0.14 -0.06 -0.64 -0.04 0.89 0.00 1r4yA10 GLU 82 H -0.27 0.35 0.16 -0.55 8.60 8.30 1r4yA10 GLU 82 HA -0.39 0.40 0.94 -0.75 4.29 4.48 1r4yA10 GLU 82 HB2 -0.34 -0.02 -0.15 -0.04 2.09 1.54 1r4yA10 GLU 82 HB3 -0.62 -0.07 -0.10 -0.04 1.99 1.17 1r4yA10 GLU 82 HG2 0.09 -0.03 -0.23 -0.04 2.34 2.13 1r4yA10 GLU 82 HG3 -0.01 0.02 -0.15 -0.04 2.34 2.16 1r4yA10 PHE 83 H -0.03 0.34 0.23 -0.55 8.34 8.33 1r4yA10 PHE 83 HA 0.10 0.19 1.00 -0.75 4.62 5.15 1r4yA10 PHE 83 HB2 0.11 0.09 -0.24 -0.04 3.15 3.08 1r4yA10 PHE 83 HB3 -0.00 -0.10 0.03 -0.04 3.06 2.95 1r4yA10 PHE 83 HD2 0.06 -0.09 -0.22 -0.04 7.28 6.99 1r4yA10 PHE 83 HE2 -0.15 0.14 -0.35 -0.04 7.38 6.98 1r4yA10 PHE 83 HZ -2.10 -0.03 -0.06 -0.04 7.32 5.09 1r4yA10 PRO 84 HA -0.49 0.25 0.57 -0.51 4.44 4.26 1r4yA10 PRO 84 HB2 -0.80 0.01 0.06 -0.04 2.28 1.50 1r4yA10 PRO 84 HB3 -0.85 0.06 0.08 -0.04 2.02 1.27 1r4yA10 PRO 84 HG2 -0.92 0.01 0.08 -0.04 2.03 1.16 1r4yA10 PRO 84 HG3 -2.32 0.03 0.07 -0.04 2.03 -0.23 1r4yA10 PRO 84 HD2 -1.36 0.13 0.12 -0.04 3.68 2.53 1r4yA10 PRO 84 HD3 -0.49 0.15 0.18 -0.04 3.65 3.46 1r4yA10 THR 85 H -0.32 0.28 0.31 -0.55 8.28 8.00 1r4yA10 THR 85 HA 0.04 0.08 0.71 -0.75 4.39 4.45 1r4yA10 THR 85 HB 0.03 0.04 -0.01 -0.04 4.32 4.34 1r4yA10 THR 85 HG23 -0.24 -0.02 -0.01 -0.04 1.22 0.91 1r4yA10 PHE 86 H 0.33 0.20 0.15 -0.55 8.34 8.46 1r4yA10 PHE 86 HA 0.01 0.17 0.56 -0.75 4.62 4.60 1r4yA10 PHE 86 HB2 -0.53 0.13 0.12 -0.04 3.15 2.82 1r4yA10 PHE 86 HB3 -0.43 -0.15 0.03 -0.04 3.06 2.47 1r4yA10 PHE 86 HD2 -0.07 -0.02 0.05 -0.04 7.28 7.20 1r4yA10 PHE 86 HE2 -0.25 0.03 -0.03 -0.04 7.38 7.09 1r4yA10 PHE 86 HZ -0.20 0.30 -0.06 -0.04 7.32 7.31 1r4yA10 PRO 87 HA 0.09 0.11 0.50 -0.51 4.44 4.63 1r4yA10 PRO 87 HB2 -0.07 0.02 0.04 -0.04 2.28 2.23 1r4yA10 PRO 87 HB3 -0.29 0.23 0.06 -0.04 2.02 1.97 1r4yA10 PRO 87 HG2 -0.01 0.01 0.12 -0.04 2.03 2.11 1r4yA10 PRO 87 HG3 -0.21 0.03 0.05 -0.04 2.03 1.86 1r4yA10 PRO 87 HD2 0.15 0.06 0.22 -0.04 3.68 4.06 1r4yA10 PRO 87 HD3 0.14 0.24 0.23 -0.04 3.65 4.21 1r4yA10 ASP 88 H 0.08 0.15 0.05 -0.55 8.40 8.13 1r4yA10 ASP 88 HA 0.06 0.07 0.30 -0.75 4.63 4.30 1r4yA10 ASP 88 HB2 0.14 0.04 0.11 -0.04 2.71 2.96 1r4yA10 ASP 88 HB3 0.15 -0.07 0.08 -0.04 2.70 2.82 1r4yA10 GLY 89 H 0.04 0.04 -0.92 -0.55 8.43 7.04 1r4yA10 GLY 89 HA2 0.07 0.09 0.15 -0.51 4.01 3.81 1r4yA10 GLY 89 HA3 0.07 0.17 0.77 -0.51 4.01 4.50 1r4yA10 HIS 90 H -0.07 -0.08 -0.15 -0.55 8.41 7.56 1r4yA10 HIS 90 HA 0.04 0.16 0.56 -0.75 4.63 4.63 1r4yA10 HIS 90 HB2 -0.06 0.07 -0.06 -0.04 3.26 3.18 1r4yA10 HIS 90 HB3 -0.02 -0.01 -0.08 -0.04 3.20 3.05 1r4yA10 HIS 90 HD2 -0.34 0.05 -0.84 -0.04 6.97 5.79 1r4yA10 HIS 90 HE1 -0.09 0.03 -0.01 -0.04 7.75 7.64 1r4yA10 ASP 91 H 0.17 0.15 0.08 -0.55 8.40 8.26 1r4yA10 ASP 91 HA 0.37 0.07 0.62 -0.75 4.63 4.93 1r4yA10 ASP 91 HB2 0.36 0.05 0.12 -0.04 2.71 3.21 1r4yA10 ASP 91 HB3 0.13 -0.06 0.20 -0.04 2.70 2.92 1r4yA10 TYR 92 H 0.34 0.21 0.21 -0.55 8.29 8.51 1r4yA10 TYR 92 HA -0.13 -0.01 0.42 -0.75 4.56 4.09 1r4yA10 TYR 92 HB2 0.21 0.12 0.16 -0.04 3.06 3.51 1r4yA10 TYR 92 HB3 0.33 -0.01 0.08 -0.04 2.98 3.35 1r4yA10 TYR 92 HD2 0.01 -0.02 -0.03 -0.04 7.15 7.06 1r4yA10 TYR 92 HE2 0.25 -0.02 -0.18 -0.04 6.85 6.86 1r4yA10 LYS 93 H -0.32 0.15 0.09 -0.55 8.42 7.78 1r4yA10 LYS 93 HA -0.44 0.14 0.65 -0.75 4.32 3.91 1r4yA10 LYS 93 HB2 -0.24 -0.01 0.25 -0.04 1.87 1.82 1r4yA10 LYS 93 HB3 -0.22 0.05 0.14 -0.04 1.79 1.71 1r4yA10 LYS 93 HG2 -0.16 -0.01 0.12 -0.04 1.46 1.37 1r4yA10 LYS 93 HG3 -0.39 -0.00 0.14 -0.04 1.46 1.16 1r4yA10 LYS 93 HD2 -0.06 -0.13 0.02 -0.04 1.69 1.49 1r4yA10 LYS 93 HD3 -0.12 0.15 0.06 -0.04 1.68 1.73 1r4yA10 LYS 93 HE2 -0.10 -0.02 0.01 -0.04 2.99 2.84 1r4yA10 LYS 93 HE3 -0.04 -0.01 -0.09 -0.04 2.99 2.81 1r4yA10 PHE 94 H -0.76 0.73 -0.20 -0.55 8.34 7.55 1r4yA10 PHE 94 HA -0.26 0.06 0.49 -0.75 4.62 4.15 1r4yA10 PHE 94 HB2 0.32 0.23 0.11 -0.04 3.15 3.77 1r4yA10 PHE 94 HB3 0.26 -0.04 -0.03 -0.04 3.06 3.22 1r4yA10 PHE 94 HD2 0.25 -0.08 -0.14 -0.04 7.28 7.27 1r4yA10 PHE 94 HE2 0.31 -0.04 -0.06 -0.04 7.38 7.55 1r4yA10 PHE 94 HZ 0.31 -0.03 -0.10 -0.04 7.32 7.45 1r4yA10 ASP 95 H -0.41 -0.01 -0.57 -0.55 8.40 6.86 1r4yA10 ASP 95 HA 0.04 0.10 0.75 -0.75 4.63 4.77 1r4yA10 ASP 95 HB2 -0.33 0.04 0.01 -0.04 2.71 2.38 1r4yA10 ASP 95 HB3 -0.19 0.01 0.03 -0.04 2.70 2.51 1r4yA10 SER 96 H -0.18 0.04 -0.14 -0.55 8.46 7.64 1r4yA10 SER 96 HA -0.05 0.11 0.68 -0.75 4.49 4.49 1r4yA10 SER 96 HB2 -0.12 -0.05 0.17 -0.04 3.95 3.90 1r4yA10 SER 96 HB3 -0.06 0.15 -0.05 -0.04 3.93 3.93 1r4yA10 LYS 97 H -0.01 0.22 0.08 -0.55 8.42 8.16 1r4yA10 LYS 97 HA 0.02 0.08 0.39 -0.75 4.32 4.05 1r4yA10 LYS 97 HB2 0.04 0.24 -0.18 -0.04 1.87 1.92 1r4yA10 LYS 97 HB3 0.03 -0.13 -0.08 -0.04 1.79 1.57 1r4yA10 LYS 97 HG2 0.01 -0.15 -0.10 -0.04 1.46 1.18 1r4yA10 LYS 97 HG3 0.02 -0.03 -0.41 -0.04 1.46 0.99 1r4yA10 LYS 97 HD2 0.03 0.18 -0.01 -0.04 1.69 1.85 1r4yA10 LYS 97 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 1r4yA10 LYS 97 HE2 0.02 -0.04 -0.09 -0.04 2.99 2.84 1r4yA10 LYS 97 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 1r4yA10 LYS 98 H -0.00 0.03 -0.13 -0.55 8.42 7.76 1r4yA10 LYS 98 HA 0.01 0.12 0.77 -0.75 4.32 4.46 1r4yA10 LYS 98 HB2 0.01 -0.01 -0.07 -0.04 1.87 1.75 1r4yA10 LYS 98 HB3 0.00 -0.02 0.09 -0.04 1.79 1.82 1r4yA10 LYS 98 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.37 1r4yA10 LYS 98 HG3 0.01 -0.02 0.05 -0.04 1.46 1.45 1r4yA10 LYS 98 HD2 0.01 -0.00 -0.07 -0.04 1.69 1.59 1r4yA10 LYS 98 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1r4yA10 LYS 98 HE2 0.02 0.05 0.11 -0.04 2.99 3.13 1r4yA10 LYS 98 HE3 0.02 0.06 -0.04 -0.04 2.99 2.99 1r4yA10 PRO 99 HA 0.01 0.07 0.26 -0.51 4.44 4.27 1r4yA10 PRO 99 HB2 0.00 0.07 -0.04 -0.04 2.28 2.28 1r4yA10 PRO 99 HB3 0.00 0.00 0.08 -0.04 2.02 2.06 1r4yA10 PRO 99 HG2 -0.02 0.02 -0.04 -0.04 2.03 1.95 1r4yA10 PRO 99 HG3 -0.01 0.00 0.04 -0.04 2.03 2.02 1r4yA10 PRO 99 HD2 -0.03 0.06 0.14 -0.04 3.68 3.82 1r4yA10 PRO 99 HD3 -0.01 0.09 0.25 -0.04 3.65 3.93 1r4yA10 LYS 100 H 0.03 0.09 0.08 -0.55 8.42 8.07 1r4yA10 LYS 100 HA 0.02 0.27 0.93 -0.75 4.32 4.79 1r4yA10 LYS 100 HB2 0.05 0.03 0.15 -0.04 1.87 2.06 1r4yA10 LYS 100 HB3 0.09 -0.07 0.04 -0.04 1.79 1.81 1r4yA10 LYS 100 HG2 0.06 -0.00 0.23 -0.04 1.46 1.70 1r4yA10 LYS 100 HG3 0.05 0.04 0.15 -0.04 1.46 1.67 1r4yA10 LYS 100 HD2 0.14 -0.06 0.01 -0.04 1.69 1.74 1r4yA10 LYS 100 HD3 0.19 -0.11 0.09 -0.04 1.68 1.80 1r4yA10 LYS 100 HE2 0.08 -0.07 0.11 -0.04 2.99 3.06 1r4yA10 LYS 100 HE3 0.07 0.31 0.28 -0.04 2.99 3.62 1r4yA10 GLU 101 H 0.06 0.23 0.13 -0.55 8.60 8.47 1r4yA10 GLU 101 HA 0.11 0.07 0.74 -0.75 4.29 4.45 1r4yA10 GLU 101 HB2 0.05 -0.02 0.08 -0.04 2.09 2.16 1r4yA10 GLU 101 HB3 0.21 -0.03 0.10 -0.04 1.99 2.23 1r4yA10 GLU 101 HG2 0.17 -0.09 0.01 -0.04 2.34 2.39 1r4yA10 GLU 101 HG3 0.38 0.38 -0.13 -0.04 2.34 2.93 1r4yA10 ASN 102 H 0.16 0.04 0.15 -0.55 8.53 8.34 1r4yA10 ASN 102 HA 0.13 0.08 0.46 -0.75 4.76 4.67 1r4yA10 ASN 102 HB2 0.12 -0.09 0.17 -0.04 2.88 3.03 1r4yA10 ASN 102 HB3 0.09 0.14 -0.02 -0.04 2.79 2.96 1r4yA10 ASN 102 HD21 0.05 0.01 0.01 -0.04 7.03 7.05 1r4yA10 ASN 102 HD22 0.04 -0.03 0.01 -0.04 7.74 7.72 1r4yA10 PRO 103 HA -0.39 0.11 0.43 -0.51 4.44 4.09 1r4yA10 PRO 103 HB2 -0.12 0.01 0.14 -0.04 2.28 2.28 1r4yA10 PRO 103 HB3 0.07 0.04 0.10 -0.04 2.02 2.19 1r4yA10 PRO 103 HG2 0.04 0.02 -0.01 -0.04 2.03 2.04 1r4yA10 PRO 103 HG3 0.13 0.06 0.05 -0.04 2.03 2.23 1r4yA10 PRO 103 HD2 0.05 0.04 0.13 -0.04 3.68 3.87 1r4yA10 PRO 103 HD3 0.12 0.17 0.20 -0.04 3.65 4.10 1r4yA10 GLY 104 H -0.43 0.23 0.14 -0.55 8.43 7.83 1r4yA10 GLY 104 HA2 -0.29 0.16 0.66 -0.51 4.01 4.03 1r4yA10 GLY 104 HA3 -0.61 0.03 0.23 -0.51 4.01 3.15 1r4yA10 PRO 105 HA -0.04 0.11 0.55 -0.51 4.44 4.55 1r4yA10 PRO 105 HB2 0.02 0.02 0.06 -0.04 2.28 2.34 1r4yA10 PRO 105 HB3 0.03 0.05 0.11 -0.04 2.02 2.16 1r4yA10 PRO 105 HG2 0.02 -0.02 0.16 -0.04 2.03 2.14 1r4yA10 PRO 105 HG3 -0.01 0.07 0.11 -0.04 2.03 2.16 1r4yA10 PRO 105 HD2 -0.17 0.11 0.21 -0.04 3.68 3.79 1r4yA10 PRO 105 HD3 -0.13 0.17 0.18 -0.04 3.65 3.83 1r4yA10 ALA 106 H -0.15 0.06 0.09 -0.55 8.40 7.85 1r4yA10 ALA 106 HA -0.27 0.40 0.68 -0.75 4.34 4.39 1r4yA10 ALA 106 HB3 -0.77 -0.01 0.05 -0.04 1.41 0.63 1r4yA10 ARG 107 H -0.33 0.27 0.37 -0.55 8.46 8.22 1r4yA10 ARG 107 HA -0.33 0.12 0.90 -0.75 4.34 4.29 1r4yA10 ARG 107 HB2 -0.26 -0.05 -0.05 -0.04 1.90 1.51 1r4yA10 ARG 107 HB3 -0.19 -0.09 -0.18 -0.04 1.80 1.29 1r4yA10 ARG 107 HG2 -0.35 0.13 -0.47 -0.04 1.67 0.94 1r4yA10 ARG 107 HG3 -0.20 0.23 -0.44 -0.04 1.67 1.21 1r4yA10 ARG 107 HD2 0.01 -0.06 -0.43 -0.04 3.22 2.70 1r4yA10 ARG 107 HD3 -0.49 -0.06 -0.26 -0.04 3.22 2.36 1r4yA10 VAL 108 H -0.14 0.59 0.39 -0.55 8.24 8.54 1r4yA10 VAL 108 HA -0.37 0.17 0.88 -0.75 4.13 4.05 1r4yA10 VAL 108 HB -0.03 -0.08 0.15 -0.04 2.12 2.12 1r4yA10 VAL 108 HG13 0.17 0.01 0.21 -0.04 0.97 1.32 1r4yA10 VAL 108 HG23 -0.04 0.02 -0.15 -0.04 0.95 0.74 1r4yA10 ILE 109 H -0.53 0.66 0.47 -0.55 8.25 8.30 1r4yA10 ILE 109 HA -0.59 0.30 0.91 -0.75 4.18 4.05 1r4yA10 ILE 109 HB -0.49 -0.03 0.07 -0.04 1.89 1.40 1r4yA10 ILE 109 HG12 -2.03 -0.02 -0.10 -0.04 1.49 -0.72 1r4yA10 ILE 109 HG13 -1.52 0.01 -0.17 -0.04 1.21 -0.51 1r4yA10 ILE 109 HG23 -0.38 -0.01 -0.21 -0.04 0.93 0.30 1r4yA10 ILE 109 HD13 -0.55 -0.01 -0.35 -0.04 0.88 -0.07 1r4yA10 TYR 110 H -0.72 0.60 0.30 -0.55 8.29 7.92 1r4yA10 TYR 110 HA -0.24 0.12 0.65 -0.75 4.56 4.33 1r4yA10 TYR 110 HB2 -0.06 -0.09 -0.35 -0.04 3.06 2.52 1r4yA10 TYR 110 HB3 -0.14 -0.09 -0.34 -0.04 2.98 2.38 1r4yA10 TYR 110 HD2 -0.06 0.13 -0.43 -0.04 7.15 6.76 1r4yA10 TYR 110 HE2 -0.05 -0.04 -0.16 -0.04 6.85 6.56 1r4yA10 THR 111 H 0.10 0.09 -0.01 -0.55 8.28 7.92 1r4yA10 THR 111 HA 0.09 0.17 0.53 -0.75 4.39 4.43 1r4yA10 THR 111 HB 0.06 0.23 -0.06 -0.04 4.32 4.52 1r4yA10 THR 111 HG23 -0.04 -0.04 -0.27 -0.04 1.22 0.83 1r4yA10 TYR 112 H 0.32 0.36 -0.03 -0.55 8.29 8.39 1r4yA10 TYR 112 HA 0.17 0.37 0.65 -0.75 4.56 4.99 1r4yA10 TYR 112 HB2 0.23 -0.01 -0.20 -0.04 3.06 3.04 1r4yA10 TYR 112 HB3 0.35 0.14 -0.07 -0.04 2.98 3.36 1r4yA10 TYR 112 HD2 0.23 -0.02 -0.43 -0.04 7.15 6.89 1r4yA10 TYR 112 HE2 0.07 -0.02 -0.20 -0.04 6.85 6.65 1r4yA10 PRO 113 HA -1.08 0.13 0.30 -0.51 4.44 3.28 1r4yA10 PRO 113 HB2 -0.40 0.01 -0.02 -0.04 2.28 1.83 1r4yA10 PRO 113 HB3 -1.21 0.08 0.05 -0.04 2.02 0.91 1r4yA10 PRO 113 HG2 -0.21 -0.05 0.11 -0.04 2.03 1.84 1r4yA10 PRO 113 HG3 -0.31 0.05 0.07 -0.04 2.03 1.80 1r4yA10 PRO 113 HD2 -0.06 0.01 0.20 -0.04 3.68 3.79 1r4yA10 PRO 113 HD3 -0.02 0.19 0.25 -0.04 3.65 4.03 1r4yA10 ASN 114 H -0.13 0.12 -0.04 -0.55 8.53 7.93 1r4yA10 ASN 114 HA -0.10 -0.01 0.26 -0.75 4.76 4.15 1r4yA10 ASN 114 HB2 -0.04 0.00 0.06 -0.04 2.88 2.86 1r4yA10 ASN 114 HB3 -0.01 -0.00 -0.00 -0.04 2.79 2.74 1r4yA10 ASN 114 HD21 -0.00 -0.01 -0.06 -0.04 7.03 6.92 1r4yA10 ASN 114 HD22 -0.00 -0.00 -0.10 -0.04 7.74 7.60 1r4yA10 LYS 115 H -0.14 0.07 0.12 -0.55 8.42 7.91 1r4yA10 LYS 115 HA -0.14 0.37 0.46 -0.75 4.32 4.27 1r4yA10 LYS 115 HB2 -0.30 0.01 0.17 -0.04 1.87 1.71 1r4yA10 LYS 115 HB3 -0.25 -0.11 0.19 -0.04 1.79 1.58 1r4yA10 LYS 115 HG2 -1.52 -0.12 -0.05 -0.04 1.46 -0.26 1r4yA10 LYS 115 HG3 -1.44 0.14 -0.01 -0.04 1.46 0.10 1r4yA10 LYS 115 HD2 -0.46 -0.06 -0.12 -0.04 1.69 1.00 1r4yA10 LYS 115 HD3 -1.00 0.04 -0.06 -0.04 1.68 0.62 1r4yA10 LYS 115 HE2 -0.30 0.18 -0.01 -0.04 2.99 2.82 1r4yA10 LYS 115 HE3 -0.35 -0.01 0.02 -0.04 2.99 2.60 1r4yA10 VAL 116 H 0.05 0.84 0.16 -0.55 8.24 8.75 1r4yA10 VAL 116 HA 0.05 0.07 0.43 -0.75 4.13 3.93 1r4yA10 VAL 116 HB 0.04 0.00 0.12 -0.04 2.12 2.24 1r4yA10 VAL 116 HG13 0.03 -0.02 0.02 -0.04 0.97 0.96 1r4yA10 VAL 116 HG23 0.02 0.03 -0.09 -0.04 0.95 0.87 1r4yA10 PHE 117 H 0.16 0.69 -0.07 -0.55 8.34 8.57 1r4yA10 PHE 117 HA -0.00 0.02 0.36 -0.75 4.62 4.24 1r4yA10 PHE 117 HB2 -0.08 0.09 0.03 -0.04 3.15 3.15 1r4yA10 PHE 117 HB3 -0.05 -0.03 0.08 -0.04 3.06 3.02 1r4yA10 PHE 117 HD2 -0.11 0.06 -0.38 -0.04 7.28 6.81 1r4yA10 PHE 117 HE2 -0.53 0.01 -0.26 -0.04 7.38 6.56 1r4yA10 PHE 117 HZ -1.51 -0.07 -0.12 -0.04 7.32 5.58 1r4yA10 CYS 118 H -0.58 0.55 0.46 -0.55 8.50 8.39 1r4yA10 CYS 118 HA -0.00 0.13 0.93 -0.75 4.58 4.88 1r4yA10 CYS 118 HB2 -0.63 0.14 0.16 -0.04 2.97 2.60 1r4yA10 CYS 118 HB3 -0.47 -0.02 -0.03 -0.04 2.97 2.40 1r4yA10 GLY 119 H -1.10 0.32 0.32 -0.55 8.43 7.42 1r4yA10 GLY 119 HA2 -1.52 0.01 0.26 -0.51 4.01 2.25 1r4yA10 GLY 119 HA3 -0.28 0.14 0.60 -0.51 4.01 3.96 1r4yA10 ILE 120 H -0.16 0.16 0.21 -0.55 8.25 7.91 1r4yA10 ILE 120 HA -0.35 0.41 1.22 -0.75 4.18 4.70 1r4yA10 ILE 120 HB -0.06 -0.10 0.00 -0.04 1.89 1.69 1r4yA10 ILE 120 HG12 -0.30 0.02 -0.20 -0.04 1.49 0.98 1r4yA10 ILE 120 HG13 -0.32 0.09 -0.29 -0.04 1.21 0.64 1r4yA10 ILE 120 HG23 -0.37 0.04 -0.12 -0.04 0.93 0.44 1r4yA10 ILE 120 HD13 -0.42 -0.00 -0.21 -0.04 0.88 0.21 1r4yA10 ILE 121 H -0.28 0.48 0.39 -0.55 8.25 8.29 1r4yA10 ILE 121 HA -0.10 0.24 1.19 -0.75 4.18 4.75 1r4yA10 ILE 121 HB -0.11 0.04 0.03 -0.04 1.89 1.82 1r4yA10 ILE 121 HG12 -0.32 -0.00 0.08 -0.04 1.49 1.21 1r4yA10 ILE 121 HG13 -0.21 0.04 -0.30 -0.04 1.21 0.69 1r4yA10 ILE 121 HG23 -0.20 -0.01 -0.18 -0.04 0.93 0.49 1r4yA10 ILE 121 HD13 -0.19 -0.01 -0.09 -0.04 0.88 0.55 1r4yA10 ALA 122 H -0.16 0.77 0.38 -0.55 8.40 8.85 1r4yA10 ALA 122 HA -0.29 0.10 0.39 -0.75 4.34 3.79 1r4yA10 ALA 122 HB3 -0.04 -0.00 -0.29 -0.04 1.41 1.03 1r4yA10 HIS 123 H 0.00 0.22 0.03 -0.55 8.41 8.12 1r4yA10 HIS 123 HA -0.02 0.36 0.80 -0.75 4.63 5.01 1r4yA10 HIS 123 HB2 -0.01 -0.09 0.03 -0.04 3.26 3.15 1r4yA10 HIS 123 HB3 -0.02 0.01 -0.23 -0.04 3.20 2.91 1r4yA10 HIS 123 HD2 -0.02 0.09 -0.73 -0.04 6.97 6.26 1r4yA10 HIS 123 HE1 -0.02 0.07 -0.02 -0.04 7.75 7.73 1r4yA10 THR 124 H 0.02 0.36 -0.07 -0.55 8.28 8.04 1r4yA10 THR 124 HA 0.04 0.22 0.54 -0.75 4.39 4.43 1r4yA10 THR 124 HB 0.01 0.00 0.07 -0.04 4.32 4.36 1r4yA10 THR 124 HG23 0.03 0.03 -0.42 -0.04 1.22 0.82 1r4yA10 LYS 125 H 0.04 0.08 -0.56 -0.55 8.42 7.44 1r4yA10 LYS 125 HA 0.01 0.25 0.81 -0.75 4.32 4.63 1r4yA10 LYS 125 HB2 0.02 0.05 -0.03 -0.04 1.87 1.87 1r4yA10 LYS 125 HB3 0.02 -0.15 -0.00 -0.04 1.79 1.61 1r4yA10 LYS 125 HG2 0.00 -0.05 -0.02 -0.04 1.46 1.36 1r4yA10 LYS 125 HG3 0.00 0.05 0.11 -0.04 1.46 1.58 1r4yA10 LYS 125 HD2 -0.00 0.07 0.05 -0.04 1.69 1.76 1r4yA10 LYS 125 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1r4yA10 LYS 125 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1r4yA10 LYS 125 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.96 1r4yA10 GLU 126 H 0.02 0.06 -0.25 -0.55 8.60 7.88 1r4yA10 GLU 126 HA 0.00 0.13 0.34 -0.75 4.29 4.01 1r4yA10 GLU 126 HB2 -0.00 -0.00 -0.41 -0.04 2.09 1.64 1r4yA10 GLU 126 HB3 -0.01 -0.14 0.10 -0.04 1.99 1.89 1r4yA10 GLU 126 HG2 -0.00 0.13 0.20 -0.04 2.34 2.63 1r4yA10 GLU 126 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 1r4yA10 ASN 127 H -0.01 -0.03 0.08 -0.55 8.53 8.02 1r4yA10 ASN 127 HA -0.00 0.28 0.96 -0.75 4.76 5.24 1r4yA10 ASN 127 HB2 -0.03 0.06 -0.03 -0.04 2.88 2.84 1r4yA10 ASN 127 HB3 -0.01 0.06 -0.07 -0.04 2.79 2.73 1r4yA10 ASN 127 HD21 -0.02 0.06 -0.02 -0.04 7.03 7.00 1r4yA10 ASN 127 HD22 -0.01 0.01 -0.09 -0.04 7.74 7.60 1r4yA10 GLN 128 H -0.06 0.01 0.01 -0.55 8.47 7.89 1r4yA10 GLN 128 HA -0.28 0.10 0.55 -0.75 4.36 3.98 1r4yA10 GLN 128 HB2 -0.13 -0.06 -0.19 -0.04 2.15 1.73 1r4yA10 GLN 128 HB3 -0.26 0.03 0.16 -0.04 2.02 1.92 1r4yA10 GLN 128 HG2 -0.49 -0.03 0.19 -0.04 2.40 2.04 1r4yA10 GLN 128 HG3 -0.12 0.08 0.04 -0.04 2.39 2.35 1r4yA10 GLN 128 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.92 1r4yA10 GLN 128 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.60 1r4yA10 GLY 129 H -0.01 0.07 -0.09 -0.55 8.43 7.86 1r4yA10 GLY 129 HA2 -0.05 0.25 0.89 -0.51 4.01 4.59 1r4yA10 GLY 129 HA3 -0.00 -0.07 0.36 -0.51 4.01 3.79 1r4yA10 GLU 130 H 0.05 0.06 0.10 -0.55 8.60 8.26 1r4yA10 GLU 130 HA 0.08 0.18 0.57 -0.75 4.29 4.36 1r4yA10 GLU 130 HB2 0.01 -0.08 0.09 -0.04 2.09 2.08 1r4yA10 GLU 130 HB3 0.00 0.15 -0.08 -0.04 1.99 2.02 1r4yA10 GLU 130 HG2 -0.02 0.08 0.03 -0.04 2.34 2.40 1r4yA10 GLU 130 HG3 0.01 0.02 -0.02 -0.04 2.34 2.30 1r4yA10 LEU 131 H 0.01 0.16 0.13 -0.55 8.37 8.13 1r4yA10 LEU 131 HA -0.28 0.05 0.47 -0.75 4.35 3.84 1r4yA10 LEU 131 HB2 -0.06 0.01 0.07 -0.04 1.64 1.62 1r4yA10 LEU 131 HB3 -0.11 0.02 -0.07 -0.04 1.64 1.44 1r4yA10 LEU 131 HG -0.07 0.02 -0.10 -0.04 1.64 1.45 1r4yA10 LEU 131 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 1r4yA10 LEU 131 HD23 -0.88 -0.00 -0.16 -0.04 0.89 -0.20 1r4yA10 LYS 132 H -0.15 0.29 0.21 -0.55 8.42 8.22 1r4yA10 LYS 132 HA -0.10 0.10 0.56 -0.75 4.32 4.13 1r4yA10 LYS 132 HB2 -0.07 0.03 0.15 -0.04 1.87 1.95 1r4yA10 LYS 132 HB3 -0.06 0.09 -0.04 -0.04 1.79 1.74 1r4yA10 LYS 132 HG2 -0.05 0.00 -0.02 -0.04 1.46 1.35 1r4yA10 LYS 132 HG3 -0.04 0.08 -0.07 -0.04 1.46 1.39 1r4yA10 LYS 132 HD2 -0.01 -0.21 -0.19 -0.04 1.69 1.24 1r4yA10 LYS 132 HD3 -0.03 0.08 -0.07 -0.04 1.68 1.61 1r4yA10 LYS 132 HE2 -0.03 0.05 -0.14 -0.04 2.99 2.83 1r4yA10 LYS 132 HE3 -0.01 0.04 -0.33 -0.04 2.99 2.65 1r4yA10 LEU 133 H -0.11 0.15 0.23 -0.55 8.37 8.09 1r4yA10 LEU 133 HA -0.05 0.10 0.90 -0.75 4.35 4.55 1r4yA10 LEU 133 HB2 -0.24 -0.04 0.18 -0.04 1.64 1.50 1r4yA10 LEU 133 HB3 -0.07 0.07 0.19 -0.04 1.64 1.79 1r4yA10 LEU 133 HG 0.18 -0.03 0.10 -0.04 1.64 1.85 1r4yA10 LEU 133 HD13 0.11 -0.02 -0.24 -0.04 0.93 0.74 1r4yA10 LEU 133 HD23 0.07 0.02 0.06 -0.04 0.89 1.01 1r4yA10 CYS 134 H 0.07 0.78 0.42 -0.55 8.50 9.22 1r4yA10 CYS 134 HA 0.05 0.06 0.43 -0.75 4.58 4.37 1r4yA10 CYS 134 HB2 0.39 -0.12 0.02 -0.04 2.97 3.22 1r4yA10 CYS 134 HB3 0.23 -0.04 -0.13 -0.04 2.97 2.99 1r4yA10 SER 135 H 0.05 0.45 0.17 -0.55 8.46 8.58 1r4yA10 SER 135 HA -0.45 0.03 0.64 -0.75 4.49 3.96 1r4yA10 SER 135 HB2 -0.13 0.12 0.09 -0.04 3.95 3.98 1r4yA10 SER 135 HB3 -0.07 -0.02 -0.16 -0.04 3.93 3.64 1r4yA10 HIS 136 H -1.29 0.16 0.08 -0.55 8.41 6.81 1r4yA10 HIS 136 HA -0.17 0.14 0.48 -0.75 4.63 4.33 1r4yA10 HIS 136 HB2 -0.23 0.02 0.07 -0.04 3.26 3.08 1r4yA10 HIS 136 HB3 -0.25 0.08 0.07 -0.04 3.20 3.06 1r4yA10 HIS 136 HD2 -1.74 -0.01 -0.30 -0.04 6.97 4.88 1r4yA10 HIS 136 HE1 -0.47 0.06 0.03 -0.04 7.75 7.32