============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 11 0.840 18.732 34.416 -23.177 -99.200 -91.000 HIS 14 0.900 24.254 30.088 -31.266 -99.200 -91.000 PHE 23 1.000 20.499 24.183 -27.574 -99.200 -91.000 TYR 27 0.840 19.711 33.987 -16.012 -99.200 -91.000 PHE 31 1.000 14.462 31.873 -8.403 -99.200 -91.000 TYR 32 0.840 14.603 33.449 0.313 -99.200 -91.000 HIS 52 0.900 16.125 22.112 -14.408 -99.200 -91.000 PHE 57 1.000 20.964 32.562 -2.058 -99.200 -91.000 TRP 61 1.040 24.030 38.756 -8.638 -99.200 -91.000 TRP6 61 1.020 23.691 41.020 -9.212 -99.200 -91.000 PHE 63 1.000 17.800 30.252 -3.792 -99.200 -91.000 TYR 64 0.840 22.664 32.617 -10.403 -99.200 -91.000 TYR 67 0.840 13.833 25.982 -15.656 -99.200 -91.000 TYR 68 0.840 19.792 23.924 -21.512 -99.200 -91.000 PHE 71 1.000 13.805 28.484 -30.817 -99.200 -91.000 TYR 79 0.840 9.187 27.829 -29.911 -99.200 -91.000 HIS 85 0.900 9.184 33.014 -6.402 -99.200 -91.000 TRP 96 1.040 12.483 34.341 -28.806 -99.200 -91.000 TRP6 96 1.020 12.678 32.975 -30.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1py4A1 MET 0 HA 0.05 -0.12 0.17 -0.75 4.52 3.88 1py4A1 MET 0 HB2 0.05 -0.06 0.04 -0.04 2.15 2.14 1py4A1 MET 0 HB3 0.04 -0.01 -0.01 -0.04 2.03 2.01 1py4A1 MET 0 HG2 0.13 0.23 -0.60 -0.04 2.63 2.35 1py4A1 MET 0 HG3 0.13 -0.11 0.01 -0.04 2.56 2.55 1py4A1 MET 0 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.04 1py4A1 ILE 1 H 0.10 0.02 0.07 -0.55 8.25 7.89 1py4A1 ILE 1 HA 0.03 0.07 0.59 -0.75 4.18 4.12 1py4A1 ILE 1 HB 0.09 -0.05 0.09 -0.04 1.89 1.98 1py4A1 ILE 1 HG23 -0.24 0.00 -0.04 -0.04 0.93 0.61 1py4A1 GLN 2 H 0.07 0.17 0.17 -0.55 8.47 8.33 1py4A1 GLN 2 HA 0.37 0.06 0.39 -0.75 4.36 4.42 1py4A1 GLN 2 HB2 0.08 0.01 -0.04 -0.04 2.15 2.15 1py4A1 GLN 2 HB3 0.10 -0.02 -0.11 -0.04 2.02 1.95 1py4A1 GLN 2 HG2 0.09 -0.02 -0.02 -0.04 2.40 2.41 1py4A1 GLN 2 HG3 0.11 0.04 -0.90 -0.04 2.39 1.60 1py4A1 GLN 2 HE21 -0.01 0.01 -0.08 -0.04 6.97 6.85 1py4A1 GLN 2 HE22 0.01 -0.06 -0.09 -0.04 7.69 7.50 1py4A1 ARG 3 H 0.34 0.89 0.37 -0.55 8.46 9.51 1py4A1 ARG 3 HA 0.14 0.11 1.03 -0.75 4.34 4.88 1py4A1 ARG 3 HB2 0.21 -0.15 -0.24 -0.04 1.90 1.68 1py4A1 ARG 3 HB3 0.24 0.14 0.01 -0.04 1.80 2.14 1py4A1 ARG 3 HG2 0.12 0.08 0.01 -0.04 1.67 1.83 1py4A1 ARG 3 HG3 0.08 -0.01 -0.01 -0.04 1.67 1.69 1py4A1 ARG 3 HD2 0.02 -0.09 -0.14 -0.04 3.22 2.97 1py4A1 ARG 3 HD3 0.08 -0.01 -0.24 -0.04 3.22 3.01 1py4A1 THR 4 H 0.14 0.12 0.14 -0.55 8.28 8.13 1py4A1 THR 4 HA 0.24 -0.02 0.25 -0.75 4.39 4.11 1py4A1 THR 4 HB 0.10 -0.03 0.16 -0.04 4.32 4.52 1py4A1 THR 4 HG23 0.09 0.03 -0.22 -0.04 1.22 1.08 1py4A1 PRO 5 HA 0.24 0.19 0.05 -0.51 4.44 4.41 1py4A1 PRO 5 HB2 0.01 0.02 -0.21 -0.04 2.28 2.05 1py4A1 PRO 5 HB3 -0.02 -0.03 -0.04 -0.04 2.02 1.89 1py4A1 PRO 5 HG2 0.06 -0.00 -0.05 -0.04 2.03 2.00 1py4A1 PRO 5 HG3 -0.07 -0.03 -0.08 -0.04 2.03 1.81 1py4A1 PRO 5 HD2 0.25 -0.00 0.09 -0.04 3.68 3.98 1py4A1 PRO 5 HD3 0.52 0.15 0.16 -0.04 3.65 4.43 1py4A1 LYS 6 H 0.14 0.76 0.37 -0.55 8.42 9.14 1py4A1 LYS 6 HA 0.08 0.08 0.80 -0.75 4.32 4.53 1py4A1 LYS 6 HB2 0.09 0.02 0.11 -0.04 1.87 2.06 1py4A1 LYS 6 HB3 0.10 0.03 0.15 -0.04 1.79 2.02 1py4A1 LYS 6 HG2 0.09 -0.06 -0.28 -0.04 1.46 1.16 1py4A1 LYS 6 HG3 0.08 0.05 -0.05 -0.04 1.46 1.50 1py4A1 LYS 6 HD2 0.07 -0.03 -0.06 -0.04 1.69 1.63 1py4A1 LYS 6 HD3 0.07 -0.03 -0.08 -0.04 1.68 1.60 1py4A1 LYS 6 HE2 0.07 0.02 0.02 -0.04 2.99 3.05 1py4A1 LYS 6 HE3 0.08 0.04 0.01 -0.04 2.99 3.08 1py4A1 ILE 7 H 0.06 0.19 0.13 -0.55 8.25 8.08 1py4A1 ILE 7 HA 0.03 0.25 0.95 -0.75 4.18 4.66 1py4A1 ILE 7 HB 0.04 -0.03 0.04 -0.04 1.89 1.89 1py4A1 ILE 7 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 1py4A1 GLN 8 H 0.11 0.71 0.29 -0.55 8.47 9.03 1py4A1 GLN 8 HA 0.13 0.13 0.53 -0.75 4.36 4.40 1py4A1 GLN 8 HB2 0.33 -0.05 0.03 -0.04 2.15 2.42 1py4A1 GLN 8 HB3 0.24 0.01 0.02 -0.04 2.02 2.25 1py4A1 GLN 8 HG2 0.12 0.04 0.00 -0.04 2.40 2.52 1py4A1 GLN 8 HG3 0.14 -0.04 -0.62 -0.04 2.39 1.83 1py4A1 GLN 8 HE21 0.05 -0.02 -0.07 -0.04 6.97 6.88 1py4A1 GLN 8 HE22 0.07 0.02 -0.05 -0.04 7.69 7.68 1py4A1 VAL 9 H 0.17 0.24 0.15 -0.55 8.24 8.25 1py4A1 VAL 9 HA -0.09 0.36 0.98 -0.75 4.13 4.62 1py4A1 VAL 9 HB 0.19 -0.04 -0.11 -0.04 2.12 2.12 1py4A1 VAL 9 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.80 1py4A1 VAL 9 HG23 0.08 0.01 -0.23 -0.04 0.95 0.76 1py4A1 TYR 10 H -0.45 0.59 0.37 -0.55 8.29 8.25 1py4A1 TYR 10 HA 0.01 0.02 0.51 -0.75 4.56 4.35 1py4A1 TYR 10 HB2 0.06 0.04 0.03 -0.04 3.06 3.14 1py4A1 TYR 10 HB3 0.07 0.16 -0.30 -0.04 2.98 2.87 1py4A1 TYR 10 HD2 -0.00 0.06 -0.69 -0.04 7.15 6.47 1py4A1 TYR 10 HE2 -0.02 -0.02 -0.24 -0.04 6.85 6.52 1py4A1 SER 11 H 0.13 0.13 0.12 -0.55 8.46 8.29 1py4A1 SER 11 HA -0.15 0.27 1.26 -0.75 4.49 5.11 1py4A1 SER 11 HB2 0.05 -0.12 0.19 -0.04 3.95 4.03 1py4A1 SER 11 HB3 -0.28 0.06 0.19 -0.04 3.93 3.86 1py4A1 ARG 12 H 0.00 0.15 0.18 -0.55 8.46 8.25 1py4A1 ARG 12 HA 0.04 0.05 0.24 -0.75 4.34 3.92 1py4A1 ARG 12 HB2 -0.13 -0.02 0.13 -0.04 1.90 1.84 1py4A1 ARG 12 HB3 -0.55 -0.09 0.21 -0.04 1.80 1.32 1py4A1 ARG 12 HG2 -0.38 0.03 -0.06 -0.04 1.67 1.22 1py4A1 ARG 12 HG3 -0.15 0.00 -0.00 -0.04 1.67 1.48 1py4A1 ARG 12 HD2 -0.39 -0.01 -0.05 -0.04 3.22 2.73 1py4A1 ARG 12 HD3 -0.28 -0.03 -0.04 -0.04 3.22 2.83 1py4A1 HIS 13 H -0.05 0.01 0.05 -0.55 8.41 7.88 1py4A1 HIS 13 HA 0.05 0.19 0.70 -0.75 4.63 4.81 1py4A1 HIS 13 HB2 0.06 0.01 0.10 -0.04 3.26 3.39 1py4A1 HIS 13 HB3 0.04 0.06 0.08 -0.04 3.20 3.33 1py4A1 HIS 13 HD2 0.02 0.20 -0.57 -0.04 6.97 6.58 1py4A1 HIS 13 HE1 0.05 0.01 -0.04 -0.04 7.75 7.72 1py4A1 PRO 14 HA 0.21 0.04 0.49 -0.51 4.44 4.67 1py4A1 PRO 14 HB2 0.09 0.04 -0.00 -0.04 2.28 2.37 1py4A1 PRO 14 HB3 0.11 -0.01 0.14 -0.04 2.02 2.22 1py4A1 PRO 14 HG2 0.06 0.02 0.08 -0.04 2.03 2.15 1py4A1 PRO 14 HG3 0.09 0.06 0.08 -0.04 2.03 2.22 1py4A1 PRO 14 HD2 0.09 0.07 0.19 -0.04 3.68 3.99 1py4A1 PRO 14 HD3 0.12 0.24 0.25 -0.04 3.65 4.21 1py4A1 ALA 15 H 0.20 0.07 0.16 -0.55 8.40 8.27 1py4A1 ALA 15 HA 0.23 0.08 0.14 -0.75 4.34 4.03 1py4A1 ALA 15 HB3 0.22 0.00 0.09 -0.04 1.41 1.69 1py4A1 GLU 16 H 0.05 0.24 0.15 -0.55 8.60 8.50 1py4A1 GLU 16 HA 0.04 0.12 0.55 -0.75 4.29 4.24 1py4A1 GLU 16 HB2 0.03 0.06 0.05 -0.04 2.09 2.19 1py4A1 GLU 16 HB3 0.01 -0.11 -0.05 -0.04 1.99 1.80 1py4A1 GLU 16 HG2 0.03 0.14 0.17 -0.04 2.34 2.64 1py4A1 GLU 16 HG3 0.04 0.04 -0.19 -0.04 2.34 2.19 1py4A1 ASN 17 H 0.01 0.19 0.02 -0.55 8.53 8.20 1py4A1 ASN 17 HA -0.00 0.03 -0.42 -0.75 4.76 3.61 1py4A1 ASN 17 HB2 0.01 0.03 0.01 -0.04 2.88 2.88 1py4A1 ASN 17 HB3 0.01 -0.01 0.04 -0.04 2.79 2.80 1py4A1 ASN 17 HD21 0.01 0.07 -0.09 -0.04 7.03 6.98 1py4A1 ASN 17 HD22 0.02 -0.13 -0.12 -0.04 7.74 7.47 1py4A1 GLY 18 H -0.02 0.17 0.29 -0.55 8.43 8.33 1py4A1 GLY 18 HA2 -0.02 0.26 0.72 -0.51 4.01 4.46 1py4A1 GLY 18 HA3 -0.01 -0.04 0.37 -0.51 4.01 3.81 1py4A1 LYS 19 H -0.04 0.48 0.35 -0.55 8.42 8.65 1py4A1 LYS 19 HA -0.04 0.09 0.88 -0.75 4.32 4.50 1py4A1 LYS 19 HB2 -0.01 0.04 0.17 -0.04 1.87 2.02 1py4A1 LYS 19 HB3 -0.01 0.11 0.04 -0.04 1.79 1.89 1py4A1 LYS 19 HG2 -0.00 0.01 0.01 -0.04 1.46 1.44 1py4A1 LYS 19 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.39 1py4A1 LYS 19 HD2 -0.01 -0.10 -0.05 -0.04 1.69 1.49 1py4A1 LYS 19 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 1py4A1 LYS 19 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.89 1py4A1 LYS 19 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 1py4A1 SER 20 H -0.06 0.10 0.18 -0.55 8.46 8.14 1py4A1 SER 20 HA -0.18 -0.08 0.32 -0.75 4.49 3.80 1py4A1 SER 20 HB2 -0.10 -0.01 0.13 -0.04 3.95 3.93 1py4A1 SER 20 HB3 -0.06 -0.01 0.18 -0.04 3.93 4.00 1py4A1 ASN 21 H -0.29 -0.05 0.02 -0.55 8.53 7.67 1py4A1 ASN 21 HA -0.03 0.12 0.59 -0.75 4.76 4.69 1py4A1 ASN 21 HB2 -0.19 0.16 -0.04 -0.04 2.88 2.77 1py4A1 ASN 21 HB3 -0.38 0.10 0.10 -0.04 2.79 2.56 1py4A1 ASN 21 HD21 0.12 0.60 0.13 -0.04 7.03 7.84 1py4A1 ASN 21 HD22 0.06 -0.10 -0.00 -0.04 7.74 7.65 1py4A1 PHE 22 H 0.15 0.18 0.29 -0.55 8.34 8.41 1py4A1 PHE 22 HA 0.11 0.18 0.55 -0.75 4.62 4.71 1py4A1 PHE 22 HB2 -0.12 -0.12 0.07 -0.04 3.15 2.94 1py4A1 PHE 22 HB3 -0.03 0.06 -0.04 -0.04 3.06 3.01 1py4A1 PHE 22 HD2 0.03 -0.08 -0.30 -0.04 7.28 6.89 1py4A1 PHE 22 HE2 0.07 -0.01 -0.08 -0.04 7.38 7.32 1py4A1 PHE 22 HZ 0.02 0.00 -0.04 -0.04 7.32 7.26 1py4A1 LEU 23 H -0.05 1.03 0.41 -0.55 8.37 9.21 1py4A1 LEU 23 HA -0.66 0.21 1.08 -0.75 4.35 4.23 1py4A1 LEU 23 HB2 -1.72 0.02 -0.02 -0.04 1.64 -0.13 1py4A1 LEU 23 HB3 -0.52 -0.03 0.04 -0.04 1.64 1.09 1py4A1 LEU 23 HG -0.45 0.04 -0.28 -0.04 1.64 0.91 1py4A1 LEU 23 HD13 -1.14 0.04 0.05 -0.04 0.93 -0.16 1py4A1 LEU 23 HD23 -0.55 -0.00 -0.13 -0.04 0.89 0.16 1py4A1 ASN 24 H -0.50 0.28 0.25 -0.55 8.53 8.01 1py4A1 ASN 24 HA -0.13 0.26 0.83 -0.75 4.76 4.97 1py4A1 ASN 24 HB2 -0.97 0.61 0.21 -0.04 2.88 2.69 1py4A1 ASN 24 HB3 -1.02 -0.05 -0.14 -0.04 2.79 1.54 1py4A1 ASN 24 HD21 -0.02 -0.07 -0.17 -0.04 7.03 6.72 1py4A1 ASN 24 HD22 0.13 0.05 -0.32 -0.04 7.74 7.57 1py4A1 CYS 25 H 0.00 0.95 0.43 -0.55 8.50 9.34 1py4A1 CYS 25 HA -0.09 0.26 1.07 -0.75 4.58 5.07 1py4A1 CYS 25 HB2 -0.06 -0.03 -0.05 -0.04 2.97 2.79 1py4A1 CYS 25 HB3 0.04 -0.05 0.14 -0.04 2.97 3.06 1py4A1 TYR 26 H 0.13 0.99 0.33 -0.55 8.29 9.18 1py4A1 TYR 26 HA 0.12 0.14 0.96 -0.75 4.56 5.03 1py4A1 TYR 26 HB2 0.18 -0.04 -0.07 -0.04 3.06 3.08 1py4A1 TYR 26 HB3 0.18 -0.01 0.11 -0.04 2.98 3.22 1py4A1 TYR 26 HD2 0.10 -0.04 -0.13 -0.04 7.15 7.05 1py4A1 TYR 26 HE2 0.04 -0.04 -0.21 -0.04 6.85 6.59 1py4A1 VAL 27 H -0.23 0.74 0.42 -0.55 8.24 8.62 1py4A1 VAL 27 HA -0.05 0.32 1.10 -0.75 4.13 4.75 1py4A1 VAL 27 HB -0.02 -0.04 0.04 -0.04 2.12 2.05 1py4A1 VAL 27 HG13 -0.14 -0.00 -0.07 -0.04 0.97 0.71 1py4A1 VAL 27 HG23 -0.01 0.00 -0.21 -0.04 0.95 0.69 1py4A1 SER 28 H 0.10 0.61 0.36 -0.55 8.46 8.99 1py4A1 SER 28 HA 0.18 0.22 1.08 -0.75 4.49 5.21 1py4A1 SER 28 HB2 0.03 -0.01 0.00 -0.04 3.95 3.93 1py4A1 SER 28 HB3 -0.36 -0.05 -0.39 -0.04 3.93 3.09 1py4A1 GLY 29 H 0.09 0.40 0.17 -0.55 8.43 8.55 1py4A1 GLY 29 HA2 0.13 0.48 0.40 -0.51 4.01 4.51 1py4A1 GLY 29 HA3 0.16 -0.02 0.39 -0.51 4.01 4.03 1py4A1 PHE 30 H -0.19 0.22 0.00 -0.55 8.34 7.82 1py4A1 PHE 30 HA 0.19 0.71 0.83 -0.75 4.62 5.60 1py4A1 PHE 30 HB2 -0.23 0.05 0.02 -0.04 3.15 2.95 1py4A1 PHE 30 HB3 -0.06 -0.08 -0.06 -0.04 3.06 2.82 1py4A1 PHE 30 HD2 -0.10 0.12 -0.24 -0.04 7.28 7.01 1py4A1 PHE 30 HE2 -0.14 0.07 -0.20 -0.04 7.38 7.07 1py4A1 PHE 30 HZ -0.03 -0.02 -0.21 -0.04 7.32 7.02 1py4A1 TYR 31 H 0.53 0.51 0.44 -0.55 8.29 9.22 1py4A1 TYR 31 HA 0.38 -0.08 0.40 -0.75 4.56 4.51 1py4A1 TYR 31 HB2 0.24 0.06 -0.15 -0.04 3.06 3.17 1py4A1 TYR 31 HB3 0.19 -0.10 -0.06 -0.04 2.98 2.97 1py4A1 TYR 31 HD2 0.33 0.13 -0.23 -0.04 7.15 7.35 1py4A1 TYR 31 HE2 0.19 0.02 -0.02 -0.04 6.85 7.00 1py4A1 PRO 32 HA -1.57 0.11 0.34 -0.51 4.44 2.81 1py4A1 PRO 32 HB2 -0.25 -0.30 0.17 -0.04 2.28 1.85 1py4A1 PRO 32 HB3 -0.33 0.12 0.15 -0.04 2.02 1.92 1py4A1 PRO 32 HG2 0.04 0.02 -0.11 -0.04 2.03 1.94 1py4A1 PRO 32 HG3 -0.05 0.07 0.08 -0.04 2.03 2.09 1py4A1 PRO 32 HD2 -0.09 0.07 0.28 -0.04 3.68 3.90 1py4A1 PRO 32 HD3 0.09 0.26 0.28 -0.04 3.65 4.24 1py4A1 SER 33 H -0.30 0.07 0.08 -0.55 8.46 7.77 1py4A1 SER 33 HA 0.11 0.25 0.25 -0.75 4.49 4.35 1py4A1 SER 33 HB2 -1.54 0.04 -0.00 -0.04 3.95 2.40 1py4A1 SER 33 HB3 -1.57 -0.03 -0.07 -0.04 3.93 2.22 1py4A1 ASP 34 H -0.07 -0.05 0.00 -0.55 8.40 7.74 1py4A1 ASP 34 HA -0.08 0.11 0.71 -0.75 4.63 4.62 1py4A1 ASP 34 HB2 -0.05 -0.03 0.13 -0.04 2.71 2.72 1py4A1 ASP 34 HB3 0.00 -0.03 0.12 -0.04 2.70 2.75 1py4A1 ILE 35 H -0.12 0.30 0.10 -0.55 8.25 7.99 1py4A1 ILE 35 HA -0.16 0.22 0.69 -0.75 4.18 4.17 1py4A1 ILE 35 HB -0.77 -0.00 -0.32 -0.04 1.89 0.75 1py4A1 ILE 35 HG23 -0.31 -0.00 -0.23 -0.04 0.93 0.35 1py4A1 GLU 36 H -0.18 0.59 0.27 -0.55 8.60 8.73 1py4A1 GLU 36 HA -0.14 0.16 0.87 -0.75 4.29 4.43 1py4A1 GLU 36 HB2 -0.08 0.01 -0.04 -0.04 2.09 1.94 1py4A1 GLU 36 HB3 -0.10 -0.04 -0.08 -0.04 1.99 1.74 1py4A1 GLU 36 HG2 -0.07 -0.01 -0.02 -0.04 2.34 2.20 1py4A1 GLU 36 HG3 -0.07 0.15 0.10 -0.04 2.34 2.48 1py4A1 VAL 37 H -0.29 0.27 0.13 -0.55 8.24 7.80 1py4A1 VAL 37 HA -0.27 0.38 1.23 -0.75 4.13 4.72 1py4A1 VAL 37 HB -1.53 -0.01 0.02 -0.04 2.12 0.56 1py4A1 VAL 37 HG13 -0.36 -0.01 -0.17 -0.04 0.97 0.39 1py4A1 VAL 37 HG23 -0.27 0.00 -0.27 -0.04 0.95 0.37 1py4A1 ASP 38 H -0.18 0.96 0.41 -0.55 8.40 9.04 1py4A1 ASP 38 HA -0.18 0.20 0.94 -0.75 4.63 4.83 1py4A1 ASP 38 HB2 -0.09 -0.05 -0.03 -0.04 2.71 2.50 1py4A1 ASP 38 HB3 -0.07 0.04 -0.13 -0.04 2.70 2.50 1py4A1 LEU 39 H -0.07 0.23 0.14 -0.55 8.37 8.11 1py4A1 LEU 39 HA -0.04 0.37 1.05 -0.75 4.35 4.98 1py4A1 LEU 39 HB2 -0.01 -0.03 0.10 -0.04 1.64 1.66 1py4A1 LEU 39 HB3 -0.01 -0.01 -0.04 -0.04 1.64 1.54 1py4A1 LEU 39 HG -0.08 -0.06 -0.19 -0.04 1.64 1.27 1py4A1 LEU 39 HD13 -0.00 0.02 -0.11 -0.04 0.93 0.80 1py4A1 LEU 39 HD23 -0.06 0.01 -0.25 -0.04 0.89 0.55 1py4A1 LEU 40 H 0.01 1.12 0.41 -0.55 8.37 9.37 1py4A1 LEU 40 HA -0.02 0.63 1.03 -0.75 4.35 5.24 1py4A1 LEU 40 HB2 0.00 -0.11 0.08 -0.04 1.64 1.57 1py4A1 LEU 40 HB3 -0.03 -0.13 -0.10 -0.04 1.64 1.34 1py4A1 LEU 40 HG -0.02 0.05 -0.33 -0.04 1.64 1.30 1py4A1 LEU 40 HD13 -0.01 -0.01 -0.21 -0.04 0.93 0.65 1py4A1 LEU 40 HD23 -0.03 0.04 -0.37 -0.04 0.89 0.49 1py4A1 LYS 41 H -0.04 0.48 0.15 -0.55 8.42 8.46 1py4A1 LYS 41 HA -0.54 0.14 0.89 -0.75 4.32 4.07 1py4A1 LYS 41 HB2 -0.04 -0.02 0.06 -0.04 1.87 1.83 1py4A1 LYS 41 HB3 -0.11 -0.00 0.10 -0.04 1.79 1.74 1py4A1 LYS 41 HG2 -1.14 0.02 -0.03 -0.04 1.46 0.27 1py4A1 LYS 41 HG3 -0.09 -0.00 -0.05 -0.04 1.46 1.28 1py4A1 LYS 41 HD2 -0.07 -0.01 -0.07 -0.04 1.69 1.50 1py4A1 LYS 41 HD3 -0.19 0.01 -0.20 -0.04 1.68 1.26 1py4A1 LYS 41 HE2 -0.00 -0.01 -0.08 -0.04 2.99 2.86 1py4A1 LYS 41 HE3 0.04 -0.00 -0.10 -0.04 2.99 2.89 1py4A1 ASN 42 H -0.21 0.62 0.11 -0.55 8.53 8.50 1py4A1 ASN 42 HA -0.08 0.00 0.32 -0.75 4.76 4.26 1py4A1 ASN 42 HB2 -0.09 0.20 0.07 -0.04 2.88 3.02 1py4A1 ASN 42 HB3 -0.06 0.02 0.05 -0.04 2.79 2.75 1py4A1 ASN 42 HD21 -0.07 -0.06 -0.09 -0.04 7.03 6.76 1py4A1 ASN 42 HD22 -0.10 0.06 -0.16 -0.04 7.74 7.50 1py4A1 GLY 43 H -0.04 0.10 -0.08 -0.55 8.43 7.86 1py4A1 GLY 43 HA2 -0.03 -0.02 0.14 -0.51 4.01 3.59 1py4A1 GLY 43 HA3 -0.03 0.03 0.32 -0.51 4.01 3.82 1py4A1 GLU 44 H -0.05 -0.11 -0.85 -0.55 8.60 7.05 1py4A1 GLU 44 HA -0.03 0.07 0.12 -0.75 4.29 3.69 1py4A1 GLU 44 HB2 -0.04 0.29 0.02 -0.04 2.09 2.31 1py4A1 GLU 44 HB3 -0.03 -0.24 0.15 -0.04 1.99 1.84 1py4A1 GLU 44 HG2 -0.02 -0.16 0.26 -0.04 2.34 2.37 1py4A1 GLU 44 HG3 -0.03 0.59 -0.21 -0.04 2.34 2.66 1py4A1 ARG 45 H -0.02 0.19 0.02 -0.55 8.46 8.09 1py4A1 ARG 45 HA -0.02 0.21 -0.02 -0.75 4.34 3.75 1py4A1 ARG 45 HB2 -0.02 -0.02 -0.01 -0.04 1.90 1.80 1py4A1 ARG 45 HB3 -0.02 -0.01 0.14 -0.04 1.80 1.88 1py4A1 ARG 45 HG2 -0.03 0.07 -0.14 -0.04 1.67 1.53 1py4A1 ARG 45 HG3 -0.03 -0.02 -0.12 -0.04 1.67 1.45 1py4A1 ARG 45 HD2 -0.02 -0.02 -0.06 -0.04 3.22 3.08 1py4A1 ARG 45 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.10 1py4A1 ILE 46 H -0.00 0.44 0.37 -0.55 8.25 8.51 1py4A1 ILE 46 HA 0.01 -0.07 0.25 -0.75 4.18 3.62 1py4A1 ILE 46 HB 0.02 0.03 0.16 -0.04 1.89 2.06 1py4A1 ILE 46 HG12 0.05 -0.03 0.02 -0.04 1.49 1.49 1py4A1 ILE 46 HG13 0.03 0.19 0.15 -0.04 1.21 1.53 1py4A1 ILE 46 HG23 0.04 -0.02 0.08 -0.04 0.93 0.99 1py4A1 ILE 46 HD13 0.17 -0.01 -0.12 -0.04 0.88 0.87 1py4A1 GLU 47 H 0.01 0.06 0.24 -0.55 8.60 8.36 1py4A1 GLU 47 HA -0.00 0.20 0.84 -0.75 4.29 4.57 1py4A1 GLU 47 HB2 0.00 -0.05 0.06 -0.04 2.09 2.06 1py4A1 GLU 47 HB3 -0.00 -0.01 0.20 -0.04 1.99 2.14 1py4A1 GLU 47 HG2 -0.00 0.05 0.08 -0.04 2.34 2.43 1py4A1 GLU 47 HG3 -0.00 0.03 0.15 -0.04 2.34 2.48 1py4A1 LYS 48 H 0.01 0.02 -0.09 -0.55 8.42 7.80 1py4A1 LYS 48 HA -0.01 0.19 0.84 -0.75 4.32 4.58 1py4A1 LYS 48 HB2 0.01 -0.05 0.17 -0.04 1.87 1.95 1py4A1 LYS 48 HB3 0.01 -0.02 0.20 -0.04 1.79 1.93 1py4A1 LYS 48 HG2 -0.00 0.08 0.13 -0.04 1.46 1.62 1py4A1 LYS 48 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 1py4A1 LYS 48 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 1py4A1 LYS 48 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 1py4A1 LYS 48 HE2 0.01 0.03 0.03 -0.04 2.99 3.02 1py4A1 LYS 48 HE3 0.01 -0.01 0.02 -0.04 2.99 2.98 1py4A1 VAL 49 H -0.03 0.29 -0.09 -0.55 8.24 7.85 1py4A1 VAL 49 HA -0.07 0.17 0.78 -0.75 4.13 4.25 1py4A1 VAL 49 HB 0.02 0.01 -0.00 -0.04 2.12 2.10 1py4A1 VAL 49 HG13 0.08 0.00 -0.24 -0.04 0.97 0.78 1py4A1 VAL 49 HG23 -0.01 -0.06 -0.28 -0.04 0.95 0.56 1py4A1 GLU 50 H -0.39 0.59 0.36 -0.55 8.60 8.62 1py4A1 GLU 50 HA -0.40 0.21 0.86 -0.75 4.29 4.20 1py4A1 GLU 50 HB2 -1.18 -0.03 0.07 -0.04 2.09 0.92 1py4A1 GLU 50 HB3 -0.40 -0.00 0.13 -0.04 1.99 1.68 1py4A1 GLU 50 HG2 -0.18 0.07 -0.15 -0.04 2.34 2.03 1py4A1 GLU 50 HG3 -0.22 -0.07 -0.13 -0.04 2.34 1.88 1py4A1 HIS 51 H -0.70 0.22 0.24 -0.55 8.41 7.63 1py4A1 HIS 51 HA -0.27 0.22 0.99 -0.75 4.63 4.82 1py4A1 HIS 51 HB2 -0.70 0.09 -0.02 -0.04 3.26 2.58 1py4A1 HIS 51 HB3 -1.51 -0.02 -0.02 -0.04 3.20 1.60 1py4A1 HIS 51 HD2 -0.13 0.16 -0.02 -0.04 6.97 6.94 1py4A1 HIS 51 HE1 0.03 -0.00 0.03 -0.04 7.75 7.76 1py4A1 SER 52 H 0.14 0.32 0.31 -0.55 8.46 8.68 1py4A1 SER 52 HA 0.10 -0.06 0.53 -0.75 4.49 4.31 1py4A1 SER 52 HB2 0.11 0.14 0.20 -0.04 3.95 4.35 1py4A1 SER 52 HB3 0.13 -0.04 0.24 -0.04 3.93 4.22 1py4A1 ASP 53 H 0.07 0.00 0.21 -0.55 8.40 8.14 1py4A1 ASP 53 HA 0.07 0.13 0.74 -0.75 4.63 4.82 1py4A1 ASP 53 HB2 0.04 -0.05 0.08 -0.04 2.71 2.75 1py4A1 ASP 53 HB3 0.03 0.03 0.14 -0.04 2.70 2.86 1py4A1 LEU 54 H 0.02 0.14 0.17 -0.55 8.37 8.16 1py4A1 LEU 54 HA 0.00 0.19 0.65 -0.75 4.35 4.44 1py4A1 LEU 54 HB2 -0.00 0.04 0.02 -0.04 1.64 1.65 1py4A1 LEU 54 HB3 0.03 -0.06 0.15 -0.04 1.64 1.73 1py4A1 LEU 54 HG 0.21 0.11 -0.20 -0.04 1.64 1.72 1py4A1 LEU 54 HD13 0.18 0.00 -0.09 -0.04 0.93 0.98 1py4A1 LEU 54 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1py4A1 SER 55 H -0.25 0.62 0.39 -0.55 8.46 8.68 1py4A1 SER 55 HA -0.07 0.17 0.96 -0.75 4.49 4.80 1py4A1 SER 55 HB2 -0.97 0.13 0.05 -0.04 3.95 3.12 1py4A1 SER 55 HB3 -0.42 -0.06 0.00 -0.04 3.93 3.41 1py4A1 PHE 56 H -0.01 0.26 0.15 -0.55 8.34 8.18 1py4A1 PHE 56 HA -0.32 0.31 0.65 -0.75 4.62 4.51 1py4A1 PHE 56 HB2 -0.88 0.09 -0.41 -0.04 3.15 1.90 1py4A1 PHE 56 HB3 -0.30 -0.02 -0.07 -0.04 3.06 2.63 1py4A1 PHE 56 HD2 -1.96 -0.01 -0.30 -0.04 7.28 4.97 1py4A1 PHE 56 HE2 -0.15 -0.01 -0.15 -0.04 7.38 7.03 1py4A1 PHE 56 HZ -0.12 0.02 -0.11 -0.04 7.32 7.07 1py4A1 SER 57 H -0.51 0.61 0.21 -0.55 8.46 8.23 1py4A1 SER 57 HA -0.01 0.23 0.97 -0.75 4.49 4.93 1py4A1 SER 57 HB2 0.19 0.11 0.10 -0.04 3.95 4.31 1py4A1 SER 57 HB3 0.38 0.15 0.04 -0.04 3.93 4.46 1py4A1 LYS 58 H -0.09 0.21 0.12 -0.55 8.42 8.10 1py4A1 LYS 58 HA -0.18 0.11 0.39 -0.75 4.32 3.89 1py4A1 LYS 58 HB2 -0.04 0.03 0.12 -0.04 1.87 1.94 1py4A1 LYS 58 HB3 -0.10 -0.04 0.14 -0.04 1.79 1.76 1py4A1 LYS 58 HG2 -0.18 0.06 -0.25 -0.04 1.46 1.04 1py4A1 LYS 58 HG3 -0.09 0.02 0.04 -0.04 1.46 1.39 1py4A1 LYS 58 HD2 -0.07 0.01 -0.01 -0.04 1.69 1.59 1py4A1 LYS 58 HD3 -0.10 -0.04 -0.02 -0.04 1.68 1.48 1py4A1 LYS 58 HE2 -0.09 0.01 -0.03 -0.04 2.99 2.84 1py4A1 LYS 58 HE3 -0.14 -0.02 -0.07 -0.04 2.99 2.72 1py4A1 ASP 59 H -0.48 -0.12 -0.47 -0.55 8.40 6.79 1py4A1 ASP 59 HA -0.49 0.28 0.92 -0.75 4.63 4.59 1py4A1 ASP 59 HB2 -2.08 -0.05 0.01 -0.04 2.71 0.55 1py4A1 ASP 59 HB3 -1.22 0.06 -0.01 -0.04 2.70 1.49 1py4A1 TRP 60 H -0.58 -0.09 0.03 -0.55 7.97 6.78 1py4A1 TRP 60 HA -0.07 0.18 0.58 -0.75 4.62 4.55 1py4A1 TRP 60 HB2 -0.03 0.09 -0.07 -0.04 3.23 3.18 1py4A1 TRP 60 HB3 -0.05 0.01 -0.02 -0.04 3.23 3.12 1py4A1 TRP 60 HD1 -0.07 -0.00 -0.01 -0.04 7.22 7.09 1py4A1 TRP 60 HE1 -0.06 0.01 -0.03 -0.04 10.20 10.07 1py4A1 TRP 60 HE3 -0.03 0.07 -0.10 -0.04 7.59 7.49 1py4A1 TRP 60 HZ2 -0.04 -0.00 -0.05 -0.04 7.44 7.31 1py4A1 TRP 60 HZ3 -0.02 0.04 -0.07 -0.04 7.13 7.03 1py4A1 TRP 60 HH2 -0.03 0.01 -0.05 -0.04 7.19 7.08 1py4A1 SER 61 H -0.38 0.42 -0.00 -0.55 8.46 7.96 1py4A1 SER 61 HA -1.23 0.03 0.29 -0.75 4.49 2.83 1py4A1 SER 61 HB2 -0.06 -0.16 0.20 -0.04 3.95 3.89 1py4A1 SER 61 HB3 -0.12 -0.04 -0.06 -0.04 3.93 3.67 1py4A1 PHE 62 H -0.12 0.40 0.22 -0.55 8.34 8.28 1py4A1 PHE 62 HA -0.20 0.21 0.38 -0.75 4.62 4.26 1py4A1 PHE 62 HB2 -0.84 0.52 0.23 -0.04 3.15 3.02 1py4A1 PHE 62 HB3 -1.37 -0.03 -0.02 -0.04 3.06 1.60 1py4A1 PHE 62 HD2 0.09 0.15 -0.02 -0.04 7.28 7.45 1py4A1 PHE 62 HE2 0.04 -0.02 -0.11 -0.04 7.38 7.25 1py4A1 PHE 62 HZ -0.20 -0.02 -0.07 -0.04 7.32 6.99 1py4A1 TYR 63 H -0.23 0.63 0.37 -0.55 8.29 8.51 1py4A1 TYR 63 HA 0.09 0.24 0.90 -0.75 4.56 5.04 1py4A1 TYR 63 HB2 -0.07 0.04 0.08 -0.04 3.06 3.06 1py4A1 TYR 63 HB3 -0.01 -0.02 -0.19 -0.04 2.98 2.72 1py4A1 TYR 63 HD2 0.14 0.09 -0.30 -0.04 7.15 7.03 1py4A1 TYR 63 HE2 0.11 -0.04 -0.17 -0.04 6.85 6.71 1py4A1 LEU 64 H 0.15 0.80 0.43 -0.55 8.37 9.21 1py4A1 LEU 64 HA 0.24 0.05 0.41 -0.75 4.35 4.30 1py4A1 LEU 64 HB2 0.02 0.15 0.08 -0.04 1.64 1.85 1py4A1 LEU 64 HB3 0.07 -0.02 -0.05 -0.04 1.64 1.60 1py4A1 LEU 64 HG -0.13 -0.00 -0.24 -0.04 1.64 1.22 1py4A1 LEU 64 HD13 -0.14 0.04 -0.14 -0.04 0.93 0.64 1py4A1 LEU 64 HD23 0.25 -0.01 -0.12 -0.04 0.89 0.98 1py4A1 LEU 65 H 0.15 0.17 0.23 -0.55 8.37 8.37 1py4A1 LEU 65 HA 0.30 0.30 1.14 -0.75 4.35 5.34 1py4A1 LEU 65 HB2 0.44 0.01 -0.02 -0.04 1.64 2.03 1py4A1 LEU 65 HB3 0.21 -0.11 0.17 -0.04 1.64 1.87 1py4A1 LEU 65 HG 0.20 0.13 -0.17 -0.04 1.64 1.76 1py4A1 LEU 65 HD13 0.08 -0.00 -0.14 -0.04 0.93 0.83 1py4A1 LEU 65 HD23 0.23 -0.03 -0.32 -0.04 0.89 0.73 1py4A1 TYR 66 H 0.32 0.85 0.42 -0.55 8.29 9.32 1py4A1 TYR 66 HA 0.05 0.36 1.31 -0.75 4.56 5.53 1py4A1 TYR 66 HB2 -0.01 -0.08 0.17 -0.04 3.06 3.10 1py4A1 TYR 66 HB3 -0.03 0.03 0.00 -0.04 2.98 2.95 1py4A1 TYR 66 HD2 0.03 0.05 -0.13 -0.04 7.15 7.06 1py4A1 TYR 66 HE2 0.01 -0.00 -0.11 -0.04 6.85 6.70 1py4A1 TYR 67 H -0.29 0.44 0.26 -0.55 8.29 8.14 1py4A1 TYR 67 HA -0.03 0.58 1.24 -0.75 4.56 5.60 1py4A1 TYR 67 HB2 0.06 -0.05 0.01 -0.04 3.06 3.04 1py4A1 TYR 67 HB3 -0.06 -0.04 -0.13 -0.04 2.98 2.71 1py4A1 TYR 67 HD2 0.06 -0.02 -0.22 -0.04 7.15 6.93 1py4A1 TYR 67 HE2 -0.03 -0.02 -0.13 -0.04 6.85 6.63 1py4A1 THR 68 H 0.10 0.52 0.41 -0.55 8.28 8.76 1py4A1 THR 68 HA 0.16 0.03 0.33 -0.75 4.39 4.15 1py4A1 THR 68 HB -0.01 0.05 0.12 -0.04 4.32 4.44 1py4A1 THR 68 HG23 -0.03 -0.00 -0.12 -0.04 1.22 1.03 1py4A1 GLU 69 H 0.01 0.13 0.16 -0.55 8.60 8.36 1py4A1 GLU 69 HA -0.60 0.21 0.72 -0.75 4.29 3.87 1py4A1 GLU 69 HB2 -0.21 -0.03 0.18 -0.04 2.09 1.99 1py4A1 GLU 69 HB3 -0.19 -0.00 -0.01 -0.04 1.99 1.75 1py4A1 GLU 69 HG2 -0.55 -0.02 0.13 -0.04 2.34 1.86 1py4A1 GLU 69 HG3 -1.79 0.03 0.11 -0.04 2.34 0.65 1py4A1 PHE 70 H -0.11 0.16 0.03 -0.55 8.34 7.86 1py4A1 PHE 70 HA -0.07 0.08 0.55 -0.75 4.62 4.42 1py4A1 PHE 70 HB2 -0.15 0.04 -0.15 -0.04 3.15 2.85 1py4A1 PHE 70 HB3 -0.23 0.05 -0.67 -0.04 3.06 2.17 1py4A1 PHE 70 HD2 -0.58 -0.04 -0.31 -0.04 7.28 6.31 1py4A1 PHE 70 HE2 -0.01 0.05 -0.11 -0.04 7.38 7.27 1py4A1 PHE 70 HZ -1.56 0.01 -0.03 -0.04 7.32 5.71 1py4A1 THR 71 H -0.11 0.11 0.02 -0.55 8.28 7.76 1py4A1 THR 71 HA -0.35 0.20 0.30 -0.75 4.39 3.78 1py4A1 THR 71 HB -0.07 0.16 -0.12 -0.04 4.32 4.26 1py4A1 THR 71 HG23 -0.09 -0.04 -0.44 -0.04 1.22 0.61 1py4A1 PRO 72 HA 0.20 0.03 0.21 -0.51 4.44 4.37 1py4A1 PRO 72 HB2 0.02 -0.09 -0.22 -0.04 2.28 1.96 1py4A1 PRO 72 HB3 0.29 0.03 0.06 -0.04 2.02 2.36 1py4A1 PRO 72 HG2 -0.10 -0.09 -0.01 -0.04 2.03 1.80 1py4A1 PRO 72 HG3 -0.44 0.04 0.04 -0.04 2.03 1.63 1py4A1 PRO 72 HD2 -0.49 0.18 0.14 -0.04 3.68 3.47 1py4A1 PRO 72 HD3 -1.86 0.90 0.51 -0.04 3.65 3.17 1py4A1 THR 73 H 0.16 0.34 0.12 -0.55 8.28 8.36 1py4A1 THR 73 HA 0.05 0.10 0.46 -0.75 4.39 4.24 1py4A1 THR 73 HB 0.05 -0.15 0.18 -0.04 4.32 4.36 1py4A1 THR 73 HG23 0.06 0.12 -0.06 -0.04 1.22 1.31 1py4A1 GLU 74 H 0.03 0.14 0.15 -0.55 8.60 8.38 1py4A1 GLU 74 HA 0.00 0.18 0.70 -0.75 4.29 4.42 1py4A1 GLU 74 HB2 0.01 -0.05 0.11 -0.04 2.09 2.12 1py4A1 GLU 74 HB3 -0.00 0.06 0.05 -0.04 1.99 2.06 1py4A1 GLU 74 HG2 0.01 -0.05 0.05 -0.04 2.34 2.30 1py4A1 GLU 74 HG3 -0.00 0.02 0.04 -0.04 2.34 2.35 1py4A1 LYS 75 H 0.03 -0.04 -0.08 -0.55 8.42 7.78 1py4A1 LYS 75 HA 0.01 0.08 0.41 -0.75 4.32 4.07 1py4A1 LYS 75 HB2 0.04 -0.09 0.12 -0.04 1.87 1.90 1py4A1 LYS 75 HB3 0.02 0.04 -0.00 -0.04 1.79 1.80 1py4A1 LYS 75 HG2 0.01 0.01 0.02 -0.04 1.46 1.45 1py4A1 LYS 75 HG3 0.02 -0.02 0.06 -0.04 1.46 1.47 1py4A1 LYS 75 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1py4A1 LYS 75 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1py4A1 LYS 75 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1py4A1 LYS 75 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1py4A1 ASP 76 H 0.08 -0.06 -0.21 -0.55 8.40 7.67 1py4A1 ASP 76 HA -0.00 -0.02 0.00 -0.75 4.63 3.86 1py4A1 ASP 76 HB2 0.27 -0.02 -0.06 -0.04 2.71 2.86 1py4A1 ASP 76 HB3 0.14 0.02 -0.11 -0.04 2.70 2.71 1py4A1 GLU 77 H -0.07 0.12 0.15 -0.55 8.60 8.25 1py4A1 GLU 77 HA 0.14 0.21 0.37 -0.75 4.29 4.26 1py4A1 GLU 77 HB2 -0.00 -0.09 0.11 -0.04 2.09 2.06 1py4A1 GLU 77 HB3 0.03 -0.03 0.08 -0.04 1.99 2.04 1py4A1 GLU 77 HG2 0.00 0.05 0.22 -0.04 2.34 2.56 1py4A1 GLU 77 HG3 0.01 0.27 -0.05 -0.04 2.34 2.52 1py4A1 TYR 78 H 0.34 0.30 0.21 -0.55 8.29 8.59 1py4A1 TYR 78 HA 0.08 0.40 1.20 -0.75 4.56 5.49 1py4A1 TYR 78 HB2 0.47 0.02 0.09 -0.04 3.06 3.60 1py4A1 TYR 78 HB3 0.02 -0.00 0.03 -0.04 2.98 2.99 1py4A1 TYR 78 HD2 0.20 0.01 -0.21 -0.04 7.15 7.11 1py4A1 TYR 78 HE2 0.23 0.00 -0.15 -0.04 6.85 6.88 1py4A1 ALA 79 H 0.13 0.51 0.37 -0.55 8.40 8.86 1py4A1 ALA 79 HA 0.11 0.23 1.06 -0.75 4.34 4.99 1py4A1 ALA 79 HB3 0.04 -0.01 -0.22 -0.04 1.41 1.18 1py4A1 CYS 80 H 0.04 1.29 0.40 -0.55 8.50 9.68 1py4A1 CYS 80 HA -0.05 0.32 1.04 -0.75 4.58 5.14 1py4A1 CYS 80 HB2 -0.01 -0.02 0.04 -0.04 2.97 2.94 1py4A1 CYS 80 HB3 -0.01 -0.10 0.14 -0.04 2.97 2.97 1py4A1 ARG 81 H -0.06 0.92 0.30 -0.55 8.46 9.07 1py4A1 ARG 81 HA -0.04 0.32 0.91 -0.75 4.34 4.77 1py4A1 ARG 81 HB2 -0.04 -0.04 0.00 -0.04 1.90 1.78 1py4A1 ARG 81 HB3 -0.07 -0.07 0.10 -0.04 1.80 1.73 1py4A1 ARG 81 HG2 -0.06 -0.04 -0.34 -0.04 1.67 1.19 1py4A1 ARG 81 HG3 -0.04 0.07 -0.17 -0.04 1.67 1.49 1py4A1 ARG 81 HD2 -0.03 0.02 -0.15 -0.04 3.22 3.02 1py4A1 ARG 81 HD3 -0.03 -0.01 -0.14 -0.04 3.22 3.00 1py4A1 VAL 82 H -0.05 0.85 0.26 -0.55 8.24 8.75 1py4A1 VAL 82 HA -0.14 0.34 1.21 -0.75 4.13 4.79 1py4A1 VAL 82 HB -0.05 -0.05 0.11 -0.04 2.12 2.09 1py4A1 VAL 82 HG13 -0.14 -0.01 -0.29 -0.04 0.97 0.49 1py4A1 VAL 82 HG23 -0.09 -0.01 -0.18 -0.04 0.95 0.62 1py4A1 ASN 83 H -0.11 0.91 0.34 -0.55 8.53 9.12 1py4A1 ASN 83 HA -0.02 0.20 1.10 -0.75 4.76 5.29 1py4A1 ASN 83 HB2 -0.05 -0.03 -0.07 -0.04 2.88 2.69 1py4A1 ASN 83 HB3 -0.04 -0.04 -0.09 -0.04 2.79 2.58 1py4A1 ASN 83 HD21 -0.02 0.09 -0.05 -0.04 7.03 7.00 1py4A1 ASN 83 HD22 -0.03 -0.05 -0.08 -0.04 7.74 7.54 1py4A1 HIS 84 H 0.04 0.41 0.14 -0.55 8.41 8.45 1py4A1 HIS 84 HA -0.08 0.20 0.79 -0.75 4.63 4.79 1py4A1 HIS 84 HB2 -0.12 0.03 -0.35 -0.04 3.26 2.78 1py4A1 HIS 84 HB3 -0.03 -0.05 -0.08 -0.04 3.20 2.99 1py4A1 HIS 84 HD2 -0.08 0.24 0.28 -0.04 6.97 7.36 1py4A1 HIS 84 HE1 0.22 0.02 -0.29 -0.04 7.75 7.65 1py4A1 VAL 85 H -0.35 0.26 0.12 -0.55 8.24 7.73 1py4A1 VAL 85 HA -0.10 0.10 0.19 -0.75 4.13 3.57 1py4A1 VAL 85 HB -0.31 0.03 -0.02 -0.04 2.12 1.79 1py4A1 VAL 85 HG13 -0.07 0.01 -0.02 -0.04 0.97 0.85 1py4A1 VAL 85 HG23 -0.09 0.01 0.05 -0.04 0.95 0.87 1py4A1 THR 86 H -0.42 -0.03 -0.62 -0.55 8.28 6.66 1py4A1 THR 86 HA -0.06 0.10 0.37 -0.75 4.39 4.05 1py4A1 THR 86 HB 0.03 -0.00 -0.03 -0.04 4.32 4.28 1py4A1 THR 86 HG23 -0.32 0.00 -0.14 -0.04 1.22 0.72 1py4A1 LEU 87 H -0.02 0.43 -0.24 -0.55 8.37 7.99 1py4A1 LEU 87 HA 0.02 0.04 0.60 -0.75 4.35 4.25 1py4A1 LEU 87 HB2 0.02 0.02 0.04 -0.04 1.64 1.67 1py4A1 LEU 87 HB3 0.02 0.13 -0.13 -0.04 1.64 1.62 1py4A1 LEU 87 HG 0.09 -0.11 -0.11 -0.04 1.64 1.47 1py4A1 LEU 87 HD13 0.05 -0.03 -0.05 -0.04 0.93 0.85 1py4A1 LEU 87 HD23 0.04 0.02 -0.05 -0.04 0.89 0.86 1py4A1 SER 88 H 0.00 0.08 0.11 -0.55 8.46 8.11 1py4A1 SER 88 HA -0.01 0.06 0.37 -0.75 4.49 4.16 1py4A1 SER 88 HB2 0.00 -0.19 0.22 -0.04 3.95 3.94 1py4A1 SER 88 HB3 -0.00 -0.00 0.04 -0.04 3.93 3.93 1py4A1 GLN 89 H 0.00 0.05 0.05 -0.55 8.47 8.02 1py4A1 GLN 89 HA -0.01 0.22 0.89 -0.75 4.36 4.70 1py4A1 GLN 89 HB2 -0.00 0.02 -0.02 -0.04 2.15 2.11 1py4A1 GLN 89 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 1py4A1 GLN 89 HG2 -0.00 -0.01 -0.00 -0.04 2.40 2.34 1py4A1 GLN 89 HG3 -0.00 0.04 -0.09 -0.04 2.39 2.29 1py4A1 GLN 89 HE21 0.00 -0.00 0.01 -0.04 6.97 6.93 1py4A1 GLN 89 HE22 -0.00 0.05 -0.07 -0.04 7.69 7.62 1py4A1 PRO 90 HA -0.01 0.13 0.42 -0.51 4.44 4.47 1py4A1 PRO 90 HB2 -0.02 -0.04 -0.11 -0.04 2.28 2.07 1py4A1 PRO 90 HB3 -0.03 0.00 -0.19 -0.04 2.02 1.75 1py4A1 PRO 90 HG2 -0.02 0.00 -0.01 -0.04 2.03 1.95 1py4A1 PRO 90 HG3 -0.02 0.03 -0.00 -0.04 2.03 2.00 1py4A1 PRO 90 HD2 -0.01 0.06 0.14 -0.04 3.68 3.82 1py4A1 PRO 90 HD3 -0.01 0.21 0.20 -0.04 3.65 4.00 1py4A1 LYS 91 H -0.02 0.60 0.37 -0.55 8.42 8.82 1py4A1 LYS 91 HA 0.00 0.13 0.84 -0.75 4.32 4.54 1py4A1 LYS 91 HB2 0.00 0.04 0.16 -0.04 1.87 2.03 1py4A1 LYS 91 HB3 0.00 -0.06 0.01 -0.04 1.79 1.70 1py4A1 LYS 91 HG2 0.01 -0.01 0.07 -0.04 1.46 1.49 1py4A1 LYS 91 HG3 0.01 0.05 0.03 -0.04 1.46 1.52 1py4A1 LYS 91 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 1py4A1 LYS 91 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1py4A1 LYS 91 HE2 0.02 0.00 0.01 -0.04 2.99 2.99 1py4A1 LYS 91 HE3 0.03 -0.00 0.02 -0.04 2.99 2.99 1py4A1 ILE 92 H 0.00 0.20 0.14 -0.55 8.25 8.04 1py4A1 ILE 92 HA -0.01 0.28 1.15 -0.75 4.18 4.85 1py4A1 ILE 92 HB 0.01 -0.02 0.13 -0.04 1.89 1.96 1py4A1 ILE 92 HG23 0.00 -0.03 -0.22 -0.04 0.93 0.65 1py4A1 VAL 93 H 0.01 1.40 0.37 -0.55 8.24 9.47 1py4A1 VAL 93 HA 0.04 0.21 1.19 -0.75 4.13 4.82 1py4A1 VAL 93 HB 0.05 -0.10 0.04 -0.04 2.12 2.07 1py4A1 VAL 93 HG13 0.06 0.04 -0.01 -0.04 0.97 1.02 1py4A1 VAL 93 HG23 0.02 0.04 -0.17 -0.04 0.95 0.79 1py4A1 LYS 94 H 0.06 0.20 0.17 -0.55 8.42 8.30 1py4A1 LYS 94 HA 0.11 0.13 0.58 -0.75 4.32 4.38 1py4A1 LYS 94 HB2 0.06 0.09 -0.04 -0.04 1.87 1.93 1py4A1 LYS 94 HB3 0.05 -0.03 0.01 -0.04 1.79 1.78 1py4A1 LYS 94 HG2 0.04 0.01 0.13 -0.04 1.46 1.60 1py4A1 LYS 94 HG3 0.05 -0.04 0.12 -0.04 1.46 1.55 1py4A1 LYS 94 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1py4A1 LYS 94 HD3 0.01 0.05 -0.05 -0.04 1.68 1.65 1py4A1 LYS 94 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1py4A1 LYS 94 HE3 0.02 0.00 0.01 -0.04 2.99 2.99 1py4A1 TRP 95 H 0.31 0.99 0.38 -0.55 7.97 9.10 1py4A1 TRP 95 HA 0.03 -0.02 0.40 -0.75 4.62 4.28 1py4A1 TRP 95 HB2 -0.04 -0.07 -0.01 -0.04 3.23 3.07 1py4A1 TRP 95 HB3 0.07 -0.09 0.22 -0.04 3.23 3.39 1py4A1 TRP 95 HD1 0.06 -0.08 -0.13 -0.04 7.22 7.03 1py4A1 TRP 95 HE1 0.11 -0.18 -0.08 -0.04 10.20 10.01 1py4A1 TRP 95 HE3 0.05 -0.09 -0.02 -0.04 7.59 7.49 1py4A1 TRP 95 HZ2 0.18 -0.09 0.04 -0.04 7.44 7.53 1py4A1 TRP 95 HZ3 0.72 -0.04 -0.04 -0.04 7.13 7.73 1py4A1 TRP 95 HH2 0.25 -0.06 0.00 -0.04 7.19 7.34 1py4A1 ASP 96 H 0.24 0.11 0.21 -0.55 8.40 8.41 1py4A1 ASP 96 HA -0.21 0.15 0.61 -0.75 4.63 4.42 1py4A1 ASP 96 HB2 0.04 0.08 0.18 -0.04 2.71 2.97 1py4A1 ASP 96 HB3 0.06 -0.02 0.19 -0.04 2.70 2.90 1py4A1 ARG 97 H -0.06 0.16 0.09 -0.55 8.46 8.09 1py4A1 ARG 97 HA 0.12 0.10 0.15 -0.75 4.34 3.95 1py4A1 ARG 97 HB2 -0.05 -0.04 0.12 -0.04 1.90 1.89 1py4A1 ARG 97 HB3 -0.38 0.20 0.17 -0.04 1.80 1.74 1py4A1 ARG 97 HG2 -0.26 -0.06 -0.37 -0.04 1.67 0.93 1py4A1 ARG 97 HG3 -0.11 -0.02 0.00 -0.04 1.67 1.51 1py4A1 ARG 97 HD2 -0.12 -0.04 -0.00 -0.04 3.22 3.01 1py4A1 ARG 97 HD3 -0.33 0.07 -0.05 -0.04 3.22 2.87