============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 4 0.840 35.964 -75.614 52.735 -99.200 -91.000 PHE 11 1.000 37.904 -84.649 57.539 -99.200 -91.000 PHE 18 1.000 29.865 -76.697 58.060 -99.200 -91.000 TYR 22 0.840 24.129 -78.288 56.393 -99.200 -91.000 PHE 44 1.000 14.463-100.234 73.131 -99.200 -91.000 HIS 69 0.900 19.175-110.383 70.642 -99.200 -91.000 TYR 74 0.840 13.604 -95.860 62.820 -99.200 -91.000 HIS 83 0.900 19.438 -98.385 53.691 -99.200 -91.000 PHE 95 1.000 27.716-112.370 66.447 -99.200 -91.000 TYR 99 0.840 31.001-115.413 64.674 -99.200 -91.000 PHE 108 1.000 21.662-104.279 66.151 -99.200 -91.000 TYR 115 0.840 24.588 -99.722 56.093 -99.200 -91.000 HIS 119 0.900 25.532 -95.325 54.174 -99.200 -91.000 TYR 122 0.840 33.005 -94.280 50.488 -99.200 -91.000 PHE 128 1.000 21.812 -94.753 57.121 -99.200 -91.000 PHE 134 1.000 21.439 -99.595 68.748 -99.200 -91.000 HIS 143 0.900 24.550-104.986 77.083 -99.200 -91.000 TYR 145 0.840 25.274 -99.879 72.950 -99.200 -91.000 TYR 153 0.840 28.647 -97.636 68.755 -99.200 -91.000 TRP 154 1.040 29.472 -91.804 72.931 -99.200 -91.000 TRP6 154 1.020 31.735 -92.466 72.947 -99.200 -91.000 TYR 156 0.840 23.332 -92.378 75.216 -99.200 -91.000 HIS 178 0.900 14.359 -87.907 92.098 -99.200 -91.000 HIS 179 0.900 13.284 -94.552 91.243 -99.200 -91.000 TYR 197 0.840 0.551 -89.375 77.452 -99.200 -91.000 HIS 200 0.900 2.219 -84.553 72.173 -99.200 -91.000 PHE 208 1.000 1.023 -88.225 73.116 -99.200 -91.000 TRP 214 1.040 8.063-105.044 77.840 -99.200 -91.000 TRP6 214 1.020 7.551-105.288 80.130 -99.200 -91.000 HIS 224 0.900 11.078-105.233 70.706 -99.200 -91.000 PHE 226 1.000 6.294-103.558 68.811 -99.200 -91.000 PHE 238 1.000 3.296 -93.337 86.762 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rypG1 GLY 4 HA2 0.00 -0.05 0.16 -0.51 4.01 3.61 1rypG1 GLY 4 HA3 -0.02 -0.02 0.20 -0.51 4.01 3.66 1rypG1 THR 5 H -0.07 0.13 0.12 -0.55 8.28 7.91 1rypG1 THR 5 HA 0.02 0.18 0.77 -0.75 4.39 4.61 1rypG1 THR 5 HB -0.04 -0.25 0.22 -0.04 4.32 4.21 1rypG1 THR 5 HG23 0.01 0.03 -0.13 -0.04 1.22 1.09 1rypG1 GLY 6 H -0.08 0.12 0.17 -0.55 8.43 8.09 1rypG1 GLY 6 HA2 -0.08 0.02 0.34 -0.51 4.01 3.77 1rypG1 GLY 6 HA3 -0.16 0.25 0.70 -0.51 4.01 4.30 1rypG1 TYR 7 H -0.04 0.09 -0.04 -0.55 8.29 7.75 1rypG1 TYR 7 HA -0.03 0.19 0.36 -0.75 4.56 4.32 1rypG1 TYR 7 HB2 -0.19 -0.06 0.06 -0.04 3.06 2.83 1rypG1 TYR 7 HB3 -0.01 0.06 0.03 -0.04 2.98 3.02 1rypG1 TYR 7 HD2 -0.02 -0.00 -0.02 -0.04 7.15 7.06 1rypG1 TYR 7 HE2 0.01 0.11 -0.05 -0.04 6.85 6.88 1rypG1 ASP 8 H -0.06 -0.03 -0.51 -0.55 8.40 7.26 1rypG1 ASP 8 HA -0.00 0.24 0.89 -0.75 4.63 5.01 1rypG1 ASP 8 HB2 0.00 0.04 0.07 -0.04 2.71 2.78 1rypG1 ASP 8 HB3 -0.42 -0.03 -0.07 -0.04 2.70 2.14 1rypG1 LEU 9 H -0.01 0.29 -0.13 -0.55 8.37 7.98 1rypG1 LEU 9 HA 0.04 0.17 0.73 -0.75 4.35 4.54 1rypG1 LEU 9 HB2 -0.02 0.08 0.07 -0.04 1.64 1.73 1rypG1 LEU 9 HB3 0.00 0.02 0.07 -0.04 1.64 1.69 1rypG1 LEU 9 HG -0.02 -0.20 -0.05 -0.04 1.64 1.34 1rypG1 LEU 9 HD13 -0.03 0.02 0.04 -0.04 0.93 0.92 1rypG1 LEU 9 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 1rypG1 SER 10 H 0.00 0.13 -0.05 -0.55 8.46 8.00 1rypG1 SER 10 HA 0.00 0.23 0.96 -0.75 4.49 4.93 1rypG1 SER 10 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.94 1rypG1 SER 10 HB3 -0.00 -0.05 -0.14 -0.04 3.93 3.69 1rypG1 ASN 11 H -0.01 0.24 0.14 -0.55 8.53 8.35 1rypG1 ASN 11 HA -0.03 -0.06 0.27 -0.75 4.76 4.18 1rypG1 ASN 11 HB2 -0.01 0.09 0.25 -0.04 2.88 3.16 1rypG1 ASN 11 HB3 -0.02 -0.02 0.16 -0.04 2.79 2.87 1rypG1 ASN 11 HD21 -0.00 0.38 0.07 -0.04 7.03 7.44 1rypG1 ASN 11 HD22 -0.01 0.55 0.08 -0.04 7.74 8.32 1rypG1 SER 12 H -0.05 0.01 -0.39 -0.55 8.46 7.49 1rypG1 SER 12 HA -0.18 0.22 0.16 -0.75 4.49 3.93 1rypG1 SER 12 HB2 -0.17 0.06 0.01 -0.04 3.95 3.81 1rypG1 SER 12 HB3 -0.15 -0.06 -0.66 -0.04 3.93 3.01 1rypG1 VAL 13 H -0.05 0.33 -0.57 -0.55 8.24 7.39 1rypG1 VAL 13 HA -0.01 0.02 0.51 -0.75 4.13 3.90 1rypG1 VAL 13 HB 0.07 0.14 0.13 -0.04 2.12 2.42 1rypG1 VAL 13 HG13 0.21 0.00 -0.10 -0.04 0.97 1.05 1rypG1 VAL 13 HG23 0.02 -0.04 -0.09 -0.04 0.95 0.81 1rypG1 PHE 14 H 0.19 0.09 0.22 -0.55 8.34 8.28 1rypG1 PHE 14 HA 0.02 0.21 0.66 -0.75 4.62 4.76 1rypG1 PHE 14 HB2 0.01 -0.06 0.17 -0.04 3.15 3.23 1rypG1 PHE 14 HB3 -0.02 0.04 -0.00 -0.04 3.06 3.04 1rypG1 PHE 14 HD2 -0.01 -0.03 -0.07 -0.04 7.28 7.14 1rypG1 PHE 14 HE2 -0.02 -0.00 -0.00 -0.04 7.38 7.32 1rypG1 PHE 14 HZ -0.02 -0.02 -0.00 -0.04 7.32 7.23 1rypG1 SER 15 H 0.17 0.39 0.27 -0.55 8.46 8.74 1rypG1 SER 15 HA -0.50 0.15 0.62 -0.75 4.49 4.01 1rypG1 SER 15 HB2 0.01 0.03 0.16 -0.04 3.95 4.10 1rypG1 SER 15 HB3 0.36 0.08 0.11 -0.04 3.93 4.44 1rypG1 PRO 16 HA -0.14 0.14 0.40 -0.51 4.44 4.32 1rypG1 PRO 16 HB2 -0.09 -0.00 0.05 -0.04 2.28 2.20 1rypG1 PRO 16 HB3 -0.08 0.06 0.12 -0.04 2.02 2.08 1rypG1 PRO 16 HG2 -0.17 0.10 0.10 -0.04 2.03 2.01 1rypG1 PRO 16 HG3 -0.42 0.09 0.08 -0.04 2.03 1.74 1rypG1 PRO 16 HD2 -0.29 0.05 0.20 -0.04 3.68 3.60 1rypG1 PRO 16 HD3 -1.52 0.11 0.23 -0.04 3.65 2.43 1rypG1 ASP 17 H -0.02 -0.01 -0.40 -0.55 8.40 7.42 1rypG1 ASP 17 HA -0.02 0.29 0.92 -0.75 4.63 5.06 1rypG1 ASP 17 HB2 0.00 0.03 0.16 -0.04 2.71 2.87 1rypG1 ASP 17 HB3 0.01 0.03 0.00 -0.04 2.70 2.70 1rypG1 GLY 18 H 0.00 0.57 -0.31 -0.55 8.43 8.15 1rypG1 GLY 18 HA2 0.05 0.07 0.27 -0.51 4.01 3.89 1rypG1 GLY 18 HA3 -0.00 0.10 0.42 -0.51 4.01 4.02 1rypG1 ARG 19 H 0.08 -0.06 -0.11 -0.55 8.46 7.81 1rypG1 ARG 19 HA 0.01 0.24 0.72 -0.75 4.34 4.54 1rypG1 ARG 19 HB2 -0.18 -0.09 -0.01 -0.04 1.90 1.59 1rypG1 ARG 19 HB3 -0.34 -0.01 -0.06 -0.04 1.80 1.35 1rypG1 ARG 19 HG2 -0.12 0.04 -0.07 -0.04 1.67 1.48 1rypG1 ARG 19 HG3 -0.04 0.10 -0.28 -0.04 1.67 1.41 1rypG1 ARG 19 HD2 -0.07 0.06 -0.06 -0.04 3.22 3.12 1rypG1 ARG 19 HD3 -0.08 -0.08 -0.07 -0.04 3.22 2.95 1rypG1 ASN 20 H -0.09 0.19 0.07 -0.55 8.53 8.15 1rypG1 ASN 20 HA -0.04 0.47 0.96 -0.75 4.76 5.40 1rypG1 ASN 20 HB2 -0.18 0.12 0.04 -0.04 2.88 2.81 1rypG1 ASN 20 HB3 -0.10 -0.11 0.25 -0.04 2.79 2.79 1rypG1 ASN 20 HD21 -0.11 0.01 -0.08 -0.04 7.03 6.81 1rypG1 ASN 20 HD22 -0.13 0.02 0.05 -0.04 7.74 7.64 1rypG1 PHE 21 H 0.23 0.37 -0.03 -0.55 8.34 8.36 1rypG1 PHE 21 HA -0.23 -0.01 0.37 -0.75 4.62 3.99 1rypG1 PHE 21 HB2 -0.16 0.16 0.09 -0.04 3.15 3.20 1rypG1 PHE 21 HB3 -0.56 0.03 -0.01 -0.04 3.06 2.48 1rypG1 PHE 21 HD2 -0.01 0.08 -0.04 -0.04 7.28 7.27 1rypG1 PHE 21 HE2 0.04 -0.02 -0.02 -0.04 7.38 7.34 1rypG1 PHE 21 HZ 0.03 0.03 -0.02 -0.04 7.32 7.32 1rypG1 GLN 22 H -0.08 0.29 -0.17 -0.55 8.47 7.97 1rypG1 GLN 22 HA -0.20 0.06 0.38 -0.75 4.36 3.84 1rypG1 GLN 22 HB2 -0.05 0.12 0.06 -0.04 2.15 2.23 1rypG1 GLN 22 HB3 -0.03 0.04 0.01 -0.04 2.02 2.00 1rypG1 GLN 22 HG2 -0.03 0.01 -0.32 -0.04 2.40 2.02 1rypG1 GLN 22 HG3 -0.01 -0.06 -0.34 -0.04 2.39 1.94 1rypG1 GLN 22 HE21 0.20 -0.07 0.01 -0.04 6.97 7.07 1rypG1 GLN 22 HE22 0.09 0.42 0.00 -0.04 7.69 8.17 1rypG1 VAL 23 H -0.09 0.31 -0.25 -0.55 8.24 7.67 1rypG1 VAL 23 HA -0.01 0.09 0.37 -0.75 4.13 3.83 1rypG1 VAL 23 HB -0.07 0.17 0.17 -0.04 2.12 2.35 1rypG1 VAL 23 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.69 1rypG1 VAL 23 HG23 -0.04 0.03 0.04 -0.04 0.95 0.94 1rypG1 GLU 24 H -0.14 0.34 -0.17 -0.55 8.60 8.07 1rypG1 GLU 24 HA -0.01 0.01 0.44 -0.75 4.29 3.99 1rypG1 GLU 24 HB2 -0.22 0.12 0.15 -0.04 2.09 2.10 1rypG1 GLU 24 HB3 -0.02 -0.03 0.03 -0.04 1.99 1.93 1rypG1 GLU 24 HG2 -0.10 -0.02 -0.00 -0.04 2.34 2.18 1rypG1 GLU 24 HG3 -0.21 0.08 -0.04 -0.04 2.34 2.14 1rypG1 TYR 25 H -0.04 0.50 -0.14 -0.55 8.29 8.06 1rypG1 TYR 25 HA 0.04 0.03 0.52 -0.75 4.56 4.40 1rypG1 TYR 25 HB2 0.05 0.14 0.09 -0.04 3.06 3.30 1rypG1 TYR 25 HB3 0.04 -0.04 0.05 -0.04 2.98 2.99 1rypG1 TYR 25 HD2 0.07 -0.02 -0.10 -0.04 7.15 7.06 1rypG1 TYR 25 HE2 0.16 0.01 -0.03 -0.04 6.85 6.95 1rypG1 ALA 26 H 0.10 0.41 -0.31 -0.55 8.40 8.05 1rypG1 ALA 26 HA 0.08 0.01 0.45 -0.75 4.34 4.12 1rypG1 ALA 26 HB3 0.05 0.11 0.06 -0.04 1.41 1.60 1rypG1 VAL 27 H 0.07 0.40 -0.22 -0.55 8.24 7.95 1rypG1 VAL 27 HA 0.06 -0.01 0.36 -0.75 4.13 3.79 1rypG1 VAL 27 HB 0.06 0.26 0.17 -0.04 2.12 2.57 1rypG1 VAL 27 HG13 0.05 -0.02 -0.05 -0.04 0.97 0.91 1rypG1 VAL 27 HG23 0.04 0.04 0.07 -0.04 0.95 1.07 1rypG1 LYS 28 H 0.10 0.29 -0.47 -0.55 8.42 7.79 1rypG1 LYS 28 HA 0.05 0.00 0.38 -0.75 4.32 4.00 1rypG1 LYS 28 HB2 0.07 0.24 0.18 -0.04 1.87 2.33 1rypG1 LYS 28 HB3 0.03 -0.03 0.04 -0.04 1.79 1.78 1rypG1 LYS 28 HG2 0.10 0.09 0.07 -0.04 1.46 1.68 1rypG1 LYS 28 HG3 0.05 -0.03 0.04 -0.04 1.46 1.49 1rypG1 LYS 28 HD2 0.02 -0.00 0.02 -0.04 1.69 1.70 1rypG1 LYS 28 HD3 0.04 -0.03 0.00 -0.04 1.68 1.66 1rypG1 LYS 28 HE2 0.06 0.00 -0.02 -0.04 2.99 3.00 1rypG1 LYS 28 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1rypG1 ALA 29 H 0.06 0.42 -0.26 -0.55 8.40 8.07 1rypG1 ALA 29 HA 0.04 0.04 0.47 -0.75 4.34 4.13 1rypG1 ALA 29 HB3 0.05 0.03 0.15 -0.04 1.41 1.59 1rypG1 VAL 30 H 0.06 0.39 -0.23 -0.55 8.24 7.91 1rypG1 VAL 30 HA 0.07 0.00 0.41 -0.75 4.13 3.85 1rypG1 VAL 30 HB 0.06 0.17 0.11 -0.04 2.12 2.42 1rypG1 VAL 30 HG13 0.07 0.01 -0.08 -0.04 0.97 0.92 1rypG1 VAL 30 HG23 0.07 0.08 -0.22 -0.04 0.95 0.85 1rypG1 GLU 31 H 0.05 0.54 -0.09 -0.55 8.60 8.55 1rypG1 GLU 31 HA 0.04 -0.03 0.39 -0.75 4.29 3.93 1rypG1 GLU 31 HB2 0.03 0.12 0.08 -0.04 2.09 2.28 1rypG1 GLU 31 HB3 0.03 -0.02 0.04 -0.04 1.99 1.99 1rypG1 GLU 31 HG2 0.04 -0.06 0.01 -0.04 2.34 2.29 1rypG1 GLU 31 HG3 0.04 0.13 0.04 -0.04 2.34 2.52 1rypG1 ASN 32 H 0.04 0.28 -0.52 -0.55 8.53 7.78 1rypG1 ASN 32 HA 0.02 0.08 0.64 -0.75 4.76 4.75 1rypG1 ASN 32 HB2 0.02 0.03 0.11 -0.04 2.88 3.00 1rypG1 ASN 32 HB3 0.03 0.10 0.12 -0.04 2.79 3.00 1rypG1 ASN 32 HD21 0.01 -0.05 0.08 -0.04 7.03 7.03 1rypG1 ASN 32 HD22 0.01 0.02 0.08 -0.04 7.74 7.81 1rypG1 GLY 33 H 0.04 0.30 -0.56 -0.55 8.43 7.66 1rypG1 GLY 33 HA2 0.04 0.14 0.76 -0.51 4.01 4.44 1rypG1 GLY 33 HA3 0.06 -0.07 0.44 -0.51 4.01 3.93 1rypG1 THR 34 H 0.05 0.09 0.27 -0.55 8.28 8.14 1rypG1 THR 34 HA 0.04 0.04 0.48 -0.75 4.39 4.19 1rypG1 THR 34 HB 0.05 -0.06 0.27 -0.04 4.32 4.53 1rypG1 THR 34 HG23 0.04 0.03 -0.05 -0.04 1.22 1.19 1rypG1 THR 35 H 0.03 0.11 0.23 -0.55 8.28 8.09 1rypG1 THR 35 HA 0.03 0.40 1.06 -0.75 4.39 5.12 1rypG1 THR 35 HB 0.02 -0.16 -0.06 -0.04 4.32 4.08 1rypG1 THR 35 HG23 0.01 0.02 0.02 -0.04 1.22 1.22 1rypG1 SER 36 H 0.03 0.58 0.37 -0.55 8.46 8.90 1rypG1 SER 36 HA 0.04 0.12 0.86 -0.75 4.49 4.75 1rypG1 SER 36 HB2 0.03 0.03 0.05 -0.04 3.95 4.02 1rypG1 SER 36 HB3 0.02 0.04 -0.15 -0.04 3.93 3.80 1rypG1 ILE 37 H 0.06 0.75 0.38 -0.55 8.25 8.90 1rypG1 ILE 37 HA 0.03 0.21 1.05 -0.75 4.18 4.71 1rypG1 ILE 37 HB 0.01 0.06 0.10 -0.04 1.89 2.02 1rypG1 ILE 37 HG12 0.04 -0.02 -0.17 -0.04 1.49 1.30 1rypG1 ILE 37 HG13 0.03 -0.09 -0.31 -0.04 1.21 0.80 1rypG1 ILE 37 HG23 0.02 -0.04 -0.23 -0.04 0.93 0.64 1rypG1 ILE 37 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.68 1rypG1 GLY 38 H -0.00 0.64 0.38 -0.55 8.43 8.90 1rypG1 GLY 38 HA2 -0.08 0.32 1.00 -0.51 4.01 4.74 1rypG1 GLY 38 HA3 0.01 -0.03 0.24 -0.51 4.01 3.72 1rypG1 ILE 39 H -0.21 0.67 0.32 -0.55 8.25 8.48 1rypG1 ILE 39 HA -0.05 0.17 1.01 -0.75 4.18 4.56 1rypG1 ILE 39 HB -0.08 -0.11 0.07 -0.04 1.89 1.73 1rypG1 ILE 39 HG12 -0.02 0.08 -0.12 -0.04 1.49 1.38 1rypG1 ILE 39 HG13 -0.05 -0.08 -0.41 -0.04 1.21 0.63 1rypG1 ILE 39 HG23 -0.04 0.04 -0.07 -0.04 0.93 0.82 1rypG1 ILE 39 HD13 -0.03 0.02 -0.15 -0.04 0.88 0.69 1rypG1 LYS 40 H -0.04 0.73 0.22 -0.55 8.42 8.77 1rypG1 LYS 40 HA -0.08 0.04 0.86 -0.75 4.32 4.39 1rypG1 LYS 40 HB2 -0.04 -0.07 -0.02 -0.04 1.87 1.70 1rypG1 LYS 40 HB3 -0.03 0.11 0.20 -0.04 1.79 2.03 1rypG1 LYS 40 HG2 -0.05 0.11 -0.05 -0.04 1.46 1.43 1rypG1 LYS 40 HG3 -0.05 -0.07 -0.00 -0.04 1.46 1.29 1rypG1 LYS 40 HD2 -0.06 0.06 0.08 -0.04 1.69 1.73 1rypG1 LYS 40 HD3 -0.05 -0.02 0.06 -0.04 1.68 1.63 1rypG1 LYS 40 HE2 -0.09 0.01 -0.00 -0.04 2.99 2.86 1rypG1 LYS 40 HE3 -0.14 0.04 -0.18 -0.04 2.99 2.67 1rypG1 CYS 41 H -0.04 0.55 0.25 -0.55 8.50 8.70 1rypG1 CYS 41 HA -0.03 0.27 0.97 -0.75 4.58 5.03 1rypG1 CYS 41 HB2 -0.02 0.34 0.06 -0.04 2.97 3.31 1rypG1 CYS 41 HB3 -0.03 0.06 -0.31 -0.04 2.97 2.65 1rypG1 ASN 42 H -0.02 0.58 0.29 -0.55 8.53 8.84 1rypG1 ASN 42 HA -0.02 0.20 0.46 -0.75 4.76 4.65 1rypG1 ASN 42 HB2 -0.01 0.09 0.11 -0.04 2.88 3.03 1rypG1 ASN 42 HB3 -0.01 -0.01 0.08 -0.04 2.79 2.81 1rypG1 ASN 42 HD21 -0.01 -0.14 -0.04 -0.04 7.03 6.80 1rypG1 ASN 42 HD22 -0.01 0.12 -0.10 -0.04 7.74 7.72 1rypG1 ASP 43 H -0.02 -0.10 -0.33 -0.55 8.40 7.40 1rypG1 ASP 43 HA -0.03 0.24 0.58 -0.75 4.63 4.67 1rypG1 ASP 43 HB2 -0.03 0.03 0.24 -0.04 2.71 2.91 1rypG1 ASP 43 HB3 -0.03 0.18 -0.17 -0.04 2.70 2.64 1rypG1 GLY 44 H -0.03 0.35 0.07 -0.55 8.43 8.28 1rypG1 GLY 44 HA2 -0.00 0.10 0.42 -0.51 4.01 4.01 1rypG1 GLY 44 HA3 -0.03 0.06 0.68 -0.51 4.01 4.22 1rypG1 VAL 45 H -0.00 0.60 0.41 -0.55 8.24 8.71 1rypG1 VAL 45 HA -0.13 0.22 0.89 -0.75 4.13 4.36 1rypG1 VAL 45 HB -0.53 0.05 -0.08 -0.04 2.12 1.51 1rypG1 VAL 45 HG13 -0.01 0.03 -0.29 -0.04 0.97 0.67 1rypG1 VAL 45 HG23 0.10 -0.03 -0.21 -0.04 0.95 0.77 1rypG1 VAL 46 H -0.31 0.67 0.35 -0.55 8.24 8.39 1rypG1 VAL 46 HA -0.08 0.21 1.05 -0.75 4.13 4.56 1rypG1 VAL 46 HB -0.11 -0.02 0.01 -0.04 2.12 1.97 1rypG1 VAL 46 HG13 -0.10 0.03 -0.12 -0.04 0.97 0.74 1rypG1 VAL 46 HG23 0.06 -0.04 -0.24 -0.04 0.95 0.69 1rypG1 PHE 47 H 0.04 0.70 0.35 -0.55 8.34 8.88 1rypG1 PHE 47 HA 0.02 0.30 1.06 -0.75 4.62 5.24 1rypG1 PHE 47 HB2 0.03 -0.09 -0.07 -0.04 3.15 2.97 1rypG1 PHE 47 HB3 0.02 0.07 -0.04 -0.04 3.06 3.07 1rypG1 PHE 47 HD2 0.09 0.03 -0.27 -0.04 7.28 7.08 1rypG1 PHE 47 HE2 0.10 -0.01 -0.33 -0.04 7.38 7.10 1rypG1 PHE 47 HZ 0.08 -0.01 -0.30 -0.04 7.32 7.06 1rypG1 ALA 48 H 0.12 0.67 0.36 -0.55 8.40 9.02 1rypG1 ALA 48 HA 0.07 0.33 0.93 -0.75 4.34 4.91 1rypG1 ALA 48 HB3 0.04 -0.01 -0.10 -0.04 1.41 1.29 1rypG1 VAL 49 H 0.06 0.55 0.40 -0.55 8.24 8.70 1rypG1 VAL 49 HA 0.05 0.15 0.91 -0.75 4.13 4.48 1rypG1 VAL 49 HB 0.02 -0.03 -0.15 -0.04 2.12 1.92 1rypG1 VAL 49 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.80 1rypG1 VAL 49 HG23 0.01 0.08 -0.01 -0.04 0.95 0.98 1rypG1 GLU 50 H 0.05 0.66 0.33 -0.55 8.60 9.09 1rypG1 GLU 50 HA 0.15 0.12 0.78 -0.75 4.29 4.59 1rypG1 GLU 50 HB2 0.03 0.02 0.07 -0.04 2.09 2.17 1rypG1 GLU 50 HB3 0.04 -0.02 0.29 -0.04 1.99 2.26 1rypG1 GLU 50 HG2 0.06 -0.04 -0.35 -0.04 2.34 1.98 1rypG1 GLU 50 HG3 -0.07 0.04 -0.06 -0.04 2.34 2.21 1rypG1 LYS 51 H 0.08 0.57 0.32 -0.55 8.42 8.84 1rypG1 LYS 51 HA 0.04 0.16 1.03 -0.75 4.32 4.80 1rypG1 LYS 51 HB2 -0.00 -0.04 0.19 -0.04 1.87 1.98 1rypG1 LYS 51 HB3 0.01 0.03 0.00 -0.04 1.79 1.79 1rypG1 LYS 51 HG2 0.02 0.03 -0.10 -0.04 1.46 1.37 1rypG1 LYS 51 HG3 0.02 0.01 -0.31 -0.04 1.46 1.15 1rypG1 LYS 51 HD2 0.02 -0.11 -0.13 -0.04 1.69 1.43 1rypG1 LYS 51 HD3 -0.01 -0.02 -0.22 -0.04 1.68 1.39 1rypG1 LYS 51 HE2 -0.00 -0.03 -0.09 -0.04 2.99 2.83 1rypG1 LYS 51 HE3 0.01 0.22 -0.05 -0.04 2.99 3.12 1rypG1 LEU 52 H 0.05 0.15 0.13 -0.55 8.37 8.15 1rypG1 LEU 52 HA 0.08 0.16 0.68 -0.75 4.35 4.51 1rypG1 LEU 52 HB2 0.05 -0.04 0.14 -0.04 1.64 1.75 1rypG1 LEU 52 HB3 0.06 0.05 -0.08 -0.04 1.64 1.62 1rypG1 LEU 52 HG 0.06 -0.08 -0.02 -0.04 1.64 1.57 1rypG1 LEU 52 HD13 0.05 0.01 0.01 -0.04 0.93 0.96 1rypG1 LEU 52 HD23 0.13 0.02 -0.10 -0.04 0.89 0.90 1rypG1 ILE 53 H 0.06 0.57 0.24 -0.55 8.25 8.57 1rypG1 ILE 53 HA 0.02 0.06 0.62 -0.75 4.18 4.13 1rypG1 ILE 53 HB 0.04 0.06 0.12 -0.04 1.89 2.07 1rypG1 ILE 53 HG12 -0.01 -0.02 -0.15 -0.04 1.49 1.27 1rypG1 ILE 53 HG13 0.01 0.03 -0.11 -0.04 1.21 1.10 1rypG1 ILE 53 HG23 0.01 -0.04 -0.09 -0.04 0.93 0.77 1rypG1 ILE 53 HD13 -0.02 -0.01 -0.24 -0.04 0.88 0.57 1rypG1 THR 54 H 0.02 0.30 0.14 -0.55 8.28 8.20 1rypG1 THR 54 HA 0.03 0.06 0.32 -0.75 4.39 4.05 1rypG1 THR 54 HB 0.02 -0.04 0.08 -0.04 4.32 4.34 1rypG1 THR 54 HG23 0.02 -0.00 0.05 -0.04 1.22 1.24 1rypG1 SER 55 H 0.02 0.15 -0.40 -0.55 8.46 7.69 1rypG1 SER 55 HA 0.02 0.16 0.49 -0.75 4.49 4.40 1rypG1 SER 55 HB2 0.01 0.24 0.07 -0.04 3.95 4.24 1rypG1 SER 55 HB3 0.01 -0.05 -0.25 -0.04 3.93 3.59 1rypG1 LYS 56 H 0.01 0.19 0.15 -0.55 8.42 8.22 1rypG1 LYS 56 HA 0.01 0.15 0.47 -0.75 4.32 4.19 1rypG1 LYS 56 HB2 0.01 -0.02 0.12 -0.04 1.87 1.93 1rypG1 LYS 56 HB3 0.00 0.05 0.06 -0.04 1.79 1.86 1rypG1 LYS 56 HG2 0.01 -0.01 0.03 -0.04 1.46 1.44 1rypG1 LYS 56 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 1rypG1 LYS 56 HD2 0.00 0.00 0.04 -0.04 1.69 1.70 1rypG1 LYS 56 HD3 0.00 0.03 0.07 -0.04 1.68 1.74 1rypG1 LYS 56 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1rypG1 LYS 56 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 1rypG1 LEU 57 H 0.01 -0.01 -0.34 -0.55 8.37 7.48 1rypG1 LEU 57 HA 0.00 0.14 0.43 -0.75 4.35 4.17 1rypG1 LEU 57 HB2 0.01 -0.02 -0.04 -0.04 1.64 1.54 1rypG1 LEU 57 HB3 0.00 0.02 0.03 -0.04 1.64 1.66 1rypG1 LEU 57 HG 0.01 -0.08 -0.01 -0.04 1.64 1.51 1rypG1 LEU 57 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 1rypG1 LEU 57 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 1rypG1 LEU 58 H 0.00 0.20 -0.43 -0.55 8.37 7.59 1rypG1 LEU 58 HA 0.00 0.01 0.46 -0.75 4.35 4.07 1rypG1 LEU 58 HB2 0.00 0.12 0.07 -0.04 1.64 1.79 1rypG1 LEU 58 HB3 -0.00 0.02 -0.17 -0.04 1.64 1.45 1rypG1 LEU 58 HG 0.01 0.02 0.02 -0.04 1.64 1.64 1rypG1 LEU 58 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1rypG1 LEU 58 HD23 0.01 -0.02 0.06 -0.04 0.89 0.90 1rypG1 VAL 59 H -0.00 0.07 0.15 -0.55 8.24 7.91 1rypG1 VAL 59 HA -0.01 0.18 0.42 -0.75 4.13 3.97 1rypG1 VAL 59 HB -0.01 -0.11 0.12 -0.04 2.12 2.08 1rypG1 VAL 59 HG13 -0.01 0.03 -0.05 -0.04 0.97 0.90 1rypG1 VAL 59 HG23 -0.00 0.01 0.07 -0.04 0.95 0.98 1rypG1 PRO 60 HA -0.02 -0.04 0.51 -0.51 4.44 4.38 1rypG1 PRO 60 HB2 -0.02 -0.00 0.11 -0.04 2.28 2.33 1rypG1 PRO 60 HB3 -0.03 0.01 0.08 -0.04 2.02 2.03 1rypG1 PRO 60 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 1rypG1 PRO 60 HG3 -0.02 0.09 0.09 -0.04 2.03 2.16 1rypG1 PRO 60 HD2 -0.01 0.04 0.23 -0.04 3.68 3.89 1rypG1 PRO 60 HD3 -0.01 0.40 0.33 -0.04 3.65 4.33 1rypG1 GLN 61 H -0.03 0.14 0.15 -0.55 8.47 8.18 1rypG1 GLN 61 HA -0.03 0.00 0.27 -0.75 4.36 3.84 1rypG1 GLN 61 HB2 -0.03 0.23 0.16 -0.04 2.15 2.47 1rypG1 GLN 61 HB3 -0.03 -0.03 0.18 -0.04 2.02 2.09 1rypG1 GLN 61 HG2 -0.03 -0.10 -0.39 -0.04 2.40 1.84 1rypG1 GLN 61 HG3 -0.03 0.00 -0.08 -0.04 2.39 2.25 1rypG1 GLN 61 HE21 -0.05 0.03 0.05 -0.04 6.97 6.95 1rypG1 GLN 61 HE22 -0.04 0.00 -0.00 -0.04 7.69 7.60 1rypG1 LYS 62 H -0.02 0.27 -0.33 -0.55 8.42 7.78 1rypG1 LYS 62 HA -0.04 0.21 0.76 -0.75 4.32 4.49 1rypG1 LYS 62 HB2 -0.02 0.07 -0.01 -0.04 1.87 1.87 1rypG1 LYS 62 HB3 -0.02 -0.02 -0.01 -0.04 1.79 1.70 1rypG1 LYS 62 HG2 -0.02 0.11 -0.28 -0.04 1.46 1.22 1rypG1 LYS 62 HG3 -0.02 -0.02 -0.09 -0.04 1.46 1.29 1rypG1 LYS 62 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1rypG1 LYS 62 HD3 -0.04 0.03 -0.07 -0.04 1.68 1.56 1rypG1 LYS 62 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1rypG1 LYS 62 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1rypG1 ASN 63 H -0.02 0.10 -0.03 -0.55 8.53 8.04 1rypG1 ASN 63 HA -0.01 0.18 0.63 -0.75 4.76 4.82 1rypG1 ASN 63 HB2 0.00 -0.04 0.14 -0.04 2.88 2.94 1rypG1 ASN 63 HB3 0.01 0.04 0.10 -0.04 2.79 2.90 1rypG1 ASN 63 HD21 0.00 -0.04 0.02 -0.04 7.03 6.97 1rypG1 ASN 63 HD22 -0.00 0.02 0.02 -0.04 7.74 7.74 1rypG1 VAL 64 H -0.04 0.48 -0.20 -0.55 8.24 7.93 1rypG1 VAL 64 HA -0.01 -0.09 0.21 -0.75 4.13 3.49 1rypG1 VAL 64 HB -0.08 0.03 0.07 -0.04 2.12 2.10 1rypG1 VAL 64 HG13 -0.18 0.01 -0.05 -0.04 0.97 0.70 1rypG1 VAL 64 HG23 -0.16 0.05 -0.01 -0.04 0.95 0.79 1rypG1 LYS 65 H 0.05 -0.02 0.16 -0.55 8.42 8.07 1rypG1 LYS 65 HA 0.01 0.22 0.89 -0.75 4.32 4.69 1rypG1 LYS 65 HB2 -0.01 -0.06 0.03 -0.04 1.87 1.79 1rypG1 LYS 65 HB3 -0.09 -0.02 0.02 -0.04 1.79 1.66 1rypG1 LYS 65 HG2 0.02 0.01 -0.05 -0.04 1.46 1.40 1rypG1 LYS 65 HG3 0.02 0.15 -0.03 -0.04 1.46 1.56 1rypG1 LYS 65 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 1rypG1 LYS 65 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 1rypG1 LYS 65 HE2 0.02 0.01 0.05 -0.04 2.99 3.03 1rypG1 LYS 65 HE3 0.04 -0.01 0.04 -0.04 2.99 3.02 1rypG1 ILE 66 H 0.18 -0.06 0.05 -0.55 8.25 7.87 1rypG1 ILE 66 HA -0.07 0.19 0.64 -0.75 4.18 4.19 1rypG1 ILE 66 HB 0.36 -0.05 -0.04 -0.04 1.89 2.12 1rypG1 ILE 66 HG12 0.01 0.04 -0.15 -0.04 1.49 1.36 1rypG1 ILE 66 HG13 0.11 -0.09 -0.08 -0.04 1.21 1.11 1rypG1 ILE 66 HG23 -0.09 0.01 -0.23 -0.04 0.93 0.58 1rypG1 ILE 66 HD13 0.08 0.00 -0.37 -0.04 0.88 0.56 1rypG1 GLN 67 H -0.08 0.73 0.35 -0.55 8.47 8.93 1rypG1 GLN 67 HA 0.15 0.18 0.93 -0.75 4.36 4.86 1rypG1 GLN 67 HB2 0.05 -0.03 -0.02 -0.04 2.15 2.11 1rypG1 GLN 67 HB3 0.03 0.07 -0.05 -0.04 2.02 2.02 1rypG1 GLN 67 HG2 0.09 0.02 -0.15 -0.04 2.40 2.32 1rypG1 GLN 67 HG3 0.08 0.13 -0.50 -0.04 2.39 2.06 1rypG1 GLN 67 HE21 0.09 -0.05 -0.05 -0.04 6.97 6.92 1rypG1 GLN 67 HE22 0.07 0.02 -0.06 -0.04 7.69 7.68 1rypG1 VAL 68 H 0.02 0.17 0.12 -0.55 8.24 8.00 1rypG1 VAL 68 HA -0.44 0.32 0.92 -0.75 4.13 4.18 1rypG1 VAL 68 HB 0.04 -0.07 -0.07 -0.04 2.12 1.97 1rypG1 VAL 68 HG13 0.06 -0.01 -0.06 -0.04 0.97 0.91 1rypG1 VAL 68 HG23 -0.08 0.04 -0.20 -0.04 0.95 0.68 1rypG1 VAL 69 H -0.27 0.60 0.16 -0.55 8.24 8.18 1rypG1 VAL 69 HA -0.12 0.14 0.71 -0.75 4.13 4.11 1rypG1 VAL 69 HB -0.52 -0.06 -0.06 -0.04 2.12 1.44 1rypG1 VAL 69 HG13 -0.36 -0.01 -0.25 -0.04 0.97 0.30 1rypG1 VAL 69 HG23 -0.10 0.02 -0.28 -0.04 0.95 0.54 1rypG1 ASP 70 H -0.07 0.15 0.07 -0.55 8.40 8.01 1rypG1 ASP 70 HA -0.01 0.09 0.31 -0.75 4.63 4.26 1rypG1 ASP 70 HB2 -0.03 -0.00 -0.14 -0.04 2.71 2.50 1rypG1 ASP 70 HB3 0.16 -0.04 0.27 -0.04 2.70 3.05 1rypG1 ARG 71 H 0.14 0.07 0.28 -0.55 8.46 8.39 1rypG1 ARG 71 HA 0.06 0.25 0.90 -0.75 4.34 4.80 1rypG1 ARG 71 HB2 0.01 -0.00 0.10 -0.04 1.90 1.97 1rypG1 ARG 71 HB3 0.04 0.02 0.17 -0.04 1.80 1.99 1rypG1 ARG 71 HG2 0.03 0.02 0.02 -0.04 1.67 1.70 1rypG1 ARG 71 HG3 0.03 0.09 -0.37 -0.04 1.67 1.38 1rypG1 ARG 71 HD2 0.01 0.01 -0.08 -0.04 3.22 3.12 1rypG1 ARG 71 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.11 1rypG1 HIS 72 H 0.37 0.06 0.23 -0.55 8.41 8.53 1rypG1 HIS 72 HA 0.03 0.12 1.07 -0.75 4.63 5.08 1rypG1 HIS 72 HB2 -0.00 0.02 0.25 -0.04 3.26 3.49 1rypG1 HIS 72 HB3 -0.02 0.06 0.03 -0.04 3.20 3.23 1rypG1 HIS 72 HD2 -0.02 0.32 0.01 -0.04 6.97 7.23 1rypG1 HIS 72 HE1 -0.16 -0.10 -0.04 -0.04 7.75 7.39 1rypG1 ILE 73 H -0.22 0.36 0.12 -0.55 8.25 7.96 1rypG1 ILE 73 HA -0.22 0.31 1.01 -0.75 4.18 4.52 1rypG1 ILE 73 HB -0.58 0.02 0.07 -0.04 1.89 1.36 1rypG1 ILE 73 HG12 -0.53 -0.01 -0.28 -0.04 1.49 0.63 1rypG1 ILE 73 HG13 -1.33 -0.11 -0.38 -0.04 1.21 -0.66 1rypG1 ILE 73 HG23 -0.46 -0.01 -0.22 -0.04 0.93 0.19 1rypG1 ILE 73 HD13 -1.07 0.02 -0.19 -0.04 0.88 -0.41 1rypG1 GLY 74 H -0.14 0.69 0.36 -0.55 8.43 8.80 1rypG1 GLY 74 HA2 -0.82 0.29 0.97 -0.51 4.01 3.94 1rypG1 GLY 74 HA3 -0.61 -0.06 0.23 -0.51 4.01 3.06 1rypG1 CYS 75 H -0.38 0.70 0.28 -0.55 8.50 8.56 1rypG1 CYS 75 HA -0.16 0.24 0.94 -0.75 4.58 4.85 1rypG1 CYS 75 HB2 -0.04 -0.01 -0.05 -0.04 2.97 2.83 1rypG1 CYS 75 HB3 0.08 0.01 -0.15 -0.04 2.97 2.87 1rypG1 VAL 76 H -0.04 0.83 0.36 -0.55 8.24 8.84 1rypG1 VAL 76 HA -0.35 0.17 0.74 -0.75 4.13 3.93 1rypG1 VAL 76 HB -0.08 -0.06 -0.21 -0.04 2.12 1.72 1rypG1 VAL 76 HG13 0.08 0.04 -0.10 -0.04 0.97 0.95 1rypG1 VAL 76 HG23 -0.09 0.02 -0.08 -0.04 0.95 0.76 1rypG1 TYR 77 H -0.65 0.29 0.15 -0.55 8.29 7.54 1rypG1 TYR 77 HA 0.05 0.18 0.77 -0.75 4.56 4.82 1rypG1 TYR 77 HB2 0.05 0.02 -0.08 -0.04 3.06 3.01 1rypG1 TYR 77 HB3 0.04 -0.02 -0.08 -0.04 2.98 2.88 1rypG1 TYR 77 HD2 0.03 0.01 -0.41 -0.04 7.15 6.73 1rypG1 TYR 77 HE2 0.02 0.01 -0.15 -0.04 6.85 6.69 1rypG1 SER 78 H 0.19 0.47 0.32 -0.55 8.46 8.90 1rypG1 SER 78 HA 0.12 0.15 0.89 -0.75 4.49 4.90 1rypG1 SER 78 HB2 0.08 -0.13 0.03 -0.04 3.95 3.90 1rypG1 SER 78 HB3 0.07 0.11 0.02 -0.04 3.93 4.09 1rypG1 GLY 79 H 0.10 0.17 0.23 -0.55 8.43 8.38 1rypG1 GLY 79 HA2 0.07 0.21 0.37 -0.51 4.01 4.16 1rypG1 GLY 79 HA3 0.09 0.27 1.01 -0.51 4.01 4.88 1rypG1 LEU 80 H 0.07 0.80 0.22 -0.55 8.37 8.91 1rypG1 LEU 80 HA 0.06 0.10 0.68 -0.75 4.35 4.44 1rypG1 LEU 80 HB2 0.03 -0.06 0.20 -0.04 1.64 1.77 1rypG1 LEU 80 HB3 0.02 -0.06 0.10 -0.04 1.64 1.66 1rypG1 LEU 80 HG 0.04 0.09 0.12 -0.04 1.64 1.84 1rypG1 LEU 80 HD13 0.01 -0.01 0.07 -0.04 0.93 0.96 1rypG1 LEU 80 HD23 0.03 0.02 0.02 -0.04 0.89 0.92 1rypG1 ILE 81 H 0.09 0.26 0.17 -0.55 8.25 8.22 1rypG1 ILE 81 HA 0.26 0.06 0.26 -0.75 4.18 4.00 1rypG1 ILE 81 HB 0.10 0.02 0.14 -0.04 1.89 2.10 1rypG1 ILE 81 HG12 0.10 0.05 0.16 -0.04 1.49 1.75 1rypG1 ILE 81 HG13 0.10 0.03 0.07 -0.04 1.21 1.37 1rypG1 ILE 81 HG23 0.19 0.01 -0.11 -0.04 0.93 0.97 1rypG1 ILE 81 HD13 0.20 -0.01 -0.04 -0.04 0.88 0.98 1rypG1 PRO 82 HA 0.05 0.07 0.40 -0.51 4.44 4.46 1rypG1 PRO 82 HB2 0.01 0.02 -0.01 -0.04 2.28 2.27 1rypG1 PRO 82 HB3 0.02 0.07 0.04 -0.04 2.02 2.10 1rypG1 PRO 82 HG2 0.02 0.08 0.04 -0.04 2.03 2.14 1rypG1 PRO 82 HG3 0.04 0.07 0.04 -0.04 2.03 2.14 1rypG1 PRO 82 HD2 0.04 0.06 -0.04 -0.04 3.68 3.69 1rypG1 PRO 82 HD3 0.06 0.11 0.13 -0.04 3.65 3.90 1rypG1 ASP 83 H 0.01 0.24 -0.34 -0.55 8.40 7.77 1rypG1 ASP 83 HA 0.09 0.06 0.35 -0.75 4.63 4.38 1rypG1 ASP 83 HB2 0.05 0.23 0.01 -0.04 2.71 2.95 1rypG1 ASP 83 HB3 0.24 -0.03 -0.09 -0.04 2.70 2.78 1rypG1 GLY 84 H -0.19 0.39 -0.36 -0.55 8.43 7.73 1rypG1 GLY 84 HA2 -0.61 0.01 0.28 -0.51 4.01 3.18 1rypG1 GLY 84 HA3 -1.79 0.09 0.15 -0.51 4.01 1.95 1rypG1 ARG 85 H -0.10 0.48 -0.10 -0.55 8.46 8.18 1rypG1 ARG 85 HA 0.05 0.03 0.39 -0.75 4.34 4.05 1rypG1 ARG 85 HB2 0.06 0.08 0.15 -0.04 1.90 2.15 1rypG1 ARG 85 HB3 0.06 -0.02 -0.05 -0.04 1.80 1.75 1rypG1 ARG 85 HG2 0.13 -0.00 -0.00 -0.04 1.67 1.75 1rypG1 ARG 85 HG3 0.16 0.04 -0.02 -0.04 1.67 1.81 1rypG1 ARG 85 HD2 0.08 0.04 -0.04 -0.04 3.22 3.26 1rypG1 ARG 85 HD3 0.07 -0.03 -0.04 -0.04 3.22 3.18 1rypG1 HIS 86 H 0.13 0.56 -0.25 -0.55 8.41 8.30 1rypG1 HIS 86 HA 0.05 -0.01 0.37 -0.75 4.63 4.28 1rypG1 HIS 86 HB2 0.07 0.01 0.08 -0.04 3.26 3.37 1rypG1 HIS 86 HB3 0.21 0.18 0.13 -0.04 3.20 3.68 1rypG1 HIS 86 HD2 0.41 0.02 -0.09 -0.04 6.97 7.26 1rypG1 HIS 86 HE1 0.18 -0.00 -0.03 -0.04 7.75 7.85 1rypG1 LEU 87 H -0.01 0.51 -0.21 -0.55 8.37 8.12 1rypG1 LEU 87 HA -0.30 0.02 0.44 -0.75 4.35 3.77 1rypG1 LEU 87 HB2 -0.47 0.05 0.06 -0.04 1.64 1.25 1rypG1 LEU 87 HB3 -0.29 0.11 0.06 -0.04 1.64 1.49 1rypG1 LEU 87 HG -0.36 -0.06 -0.17 -0.04 1.64 1.02 1rypG1 LEU 87 HD13 -0.61 0.00 -0.00 -0.04 0.93 0.28 1rypG1 LEU 87 HD23 -0.36 -0.01 -0.14 -0.04 0.89 0.35 1rypG1 VAL 88 H -0.11 0.59 -0.18 -0.55 8.24 7.98 1rypG1 VAL 88 HA -0.07 -0.01 0.40 -0.75 4.13 3.69 1rypG1 VAL 88 HB 0.02 0.12 0.08 -0.04 2.12 2.30 1rypG1 VAL 88 HG13 0.00 -0.02 -0.19 -0.04 0.97 0.72 1rypG1 VAL 88 HG23 0.10 0.04 -0.13 -0.04 0.95 0.92 1rypG1 ASN 89 H -0.06 0.65 -0.13 -0.55 8.53 8.44 1rypG1 ASN 89 HA -0.04 0.01 0.43 -0.75 4.76 4.40 1rypG1 ASN 89 HB2 -0.05 0.17 0.13 -0.04 2.88 3.09 1rypG1 ASN 89 HB3 -0.03 -0.05 -0.04 -0.04 2.79 2.63 1rypG1 ASN 89 HD21 0.05 -0.04 -0.07 -0.04 7.03 6.93 1rypG1 ASN 89 HD22 0.08 -0.02 -0.05 -0.04 7.74 7.71 1rypG1 ARG 90 H -0.25 0.45 -0.31 -0.55 8.46 7.79 1rypG1 ARG 90 HA -0.26 0.02 0.51 -0.75 4.34 3.86 1rypG1 ARG 90 HB2 -0.70 0.03 0.08 -0.04 1.90 1.28 1rypG1 ARG 90 HB3 -0.55 0.16 0.13 -0.04 1.80 1.51 1rypG1 ARG 90 HG2 -1.73 0.02 -0.05 -0.04 1.67 -0.13 1rypG1 ARG 90 HG3 -0.55 -0.04 -0.27 -0.04 1.67 0.77 1rypG1 ARG 90 HD2 -0.35 -0.07 0.05 -0.04 3.22 2.80 1rypG1 ARG 90 HD3 -0.72 0.02 -0.01 -0.04 3.22 2.47 1rypG1 GLY 91 H -0.20 0.58 -0.13 -0.55 8.43 8.13 1rypG1 GLY 91 HA2 -0.09 -0.00 0.31 -0.51 4.01 3.72 1rypG1 GLY 91 HA3 0.04 0.06 0.27 -0.51 4.01 3.87 1rypG1 ARG 92 H -0.05 0.66 -0.26 -0.55 8.46 8.26 1rypG1 ARG 92 HA -0.03 -0.09 0.46 -0.75 4.34 3.91 1rypG1 ARG 92 HB2 -0.04 0.18 0.16 -0.04 1.90 2.17 1rypG1 ARG 92 HB3 -0.03 -0.06 0.04 -0.04 1.80 1.72 1rypG1 ARG 92 HG2 -0.05 -0.18 0.12 -0.04 1.67 1.52 1rypG1 ARG 92 HG3 -0.04 0.12 0.08 -0.04 1.67 1.79 1rypG1 ARG 92 HD2 -0.02 0.00 -0.10 -0.04 3.22 3.06 1rypG1 ARG 92 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 1rypG1 GLU 93 H -0.07 0.47 -0.18 -0.55 8.60 8.28 1rypG1 GLU 93 HA -0.02 0.01 0.42 -0.75 4.29 3.94 1rypG1 GLU 93 HB2 -0.10 0.12 0.16 -0.04 2.09 2.23 1rypG1 GLU 93 HB3 -0.05 -0.05 0.03 -0.04 1.99 1.88 1rypG1 GLU 93 HG2 -0.03 -0.07 0.05 -0.04 2.34 2.25 1rypG1 GLU 93 HG3 -0.06 0.32 0.16 -0.04 2.34 2.72 1rypG1 GLU 94 H -0.06 0.62 -0.22 -0.55 8.60 8.39 1rypG1 GLU 94 HA 0.01 0.02 0.47 -0.75 4.29 4.03 1rypG1 GLU 94 HB2 -0.11 0.19 0.07 -0.04 2.09 2.20 1rypG1 GLU 94 HB3 -0.00 0.05 0.03 -0.04 1.99 2.03 1rypG1 GLU 94 HG2 -0.07 -0.04 -0.06 -0.04 2.34 2.14 1rypG1 GLU 94 HG3 0.03 -0.06 0.02 -0.04 2.34 2.28 1rypG1 ALA 95 H 0.04 0.59 -0.08 -0.55 8.40 8.40 1rypG1 ALA 95 HA 0.07 -0.00 0.45 -0.75 4.34 4.11 1rypG1 ALA 95 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 1rypG1 ALA 96 H 0.02 0.60 -0.15 -0.55 8.40 8.32 1rypG1 ALA 96 HA 0.03 -0.01 0.42 -0.75 4.34 4.03 1rypG1 ALA 96 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 1rypG1 SER 97 H 0.03 0.50 -0.18 -0.55 8.46 8.27 1rypG1 SER 97 HA -0.02 0.01 0.40 -0.75 4.49 4.12 1rypG1 SER 97 HB2 0.00 0.07 0.14 -0.04 3.95 4.12 1rypG1 SER 97 HB3 0.05 0.11 0.15 -0.04 3.93 4.20 1rypG1 PHE 98 H 0.21 0.47 -0.27 -0.55 8.34 8.20 1rypG1 PHE 98 HA 0.08 0.00 0.40 -0.75 4.62 4.35 1rypG1 PHE 98 HB2 0.09 0.07 0.12 -0.04 3.15 3.40 1rypG1 PHE 98 HB3 0.08 0.08 0.17 -0.04 3.06 3.35 1rypG1 PHE 98 HD2 0.14 0.09 -0.20 -0.04 7.28 7.27 1rypG1 PHE 98 HE2 0.02 0.04 -0.13 -0.04 7.38 7.26 1rypG1 PHE 98 HZ -0.10 -0.02 -0.03 -0.04 7.32 7.12 1rypG1 LYS 99 H 0.21 0.51 -0.08 -0.55 8.42 8.50 1rypG1 LYS 99 HA 0.16 0.15 0.17 -0.75 4.32 4.04 1rypG1 LYS 99 HB2 0.11 -0.04 0.07 -0.04 1.87 1.98 1rypG1 LYS 99 HB3 0.05 0.04 0.03 -0.04 1.79 1.87 1rypG1 LYS 99 HG2 0.03 0.02 -0.17 -0.04 1.46 1.30 1rypG1 LYS 99 HG3 0.06 0.05 -0.42 -0.04 1.46 1.11 1rypG1 LYS 99 HD2 0.02 -0.09 -0.04 -0.04 1.69 1.54 1rypG1 LYS 99 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 1rypG1 LYS 99 HE2 -0.01 0.07 -0.03 -0.04 2.99 2.99 1rypG1 LYS 99 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1rypG1 LYS 100 H -0.01 0.62 -0.20 -0.55 8.42 8.27 1rypG1 LYS 100 HA -0.04 -0.00 0.39 -0.75 4.32 3.91 1rypG1 LYS 100 HB2 -0.03 -0.01 0.09 -0.04 1.87 1.88 1rypG1 LYS 100 HB3 -0.07 0.09 0.16 -0.04 1.79 1.93 1rypG1 LYS 100 HG2 -0.08 0.02 -0.24 -0.04 1.46 1.12 1rypG1 LYS 100 HG3 -0.05 -0.04 0.02 -0.04 1.46 1.35 1rypG1 LYS 100 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.56 1rypG1 LYS 100 HD3 -0.05 0.00 -0.03 -0.04 1.68 1.56 1rypG1 LYS 100 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1rypG1 LYS 100 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.87 1rypG1 LEU 101 H -0.25 0.45 -0.12 -0.55 8.37 7.90 1rypG1 LEU 101 HA -0.24 0.09 0.66 -0.75 4.35 4.10 1rypG1 LEU 101 HB2 -0.35 -0.04 0.09 -0.04 1.64 1.30 1rypG1 LEU 101 HB3 -0.89 0.07 0.14 -0.04 1.64 0.93 1rypG1 LEU 101 HG -0.92 0.01 -0.12 -0.04 1.64 0.56 1rypG1 LEU 101 HD13 -0.20 -0.01 0.05 -0.04 0.93 0.73 1rypG1 LEU 101 HD23 -0.41 -0.02 -0.02 -0.04 0.89 0.40 1rypG1 TYR 102 H -0.34 0.58 0.00 -0.55 8.29 7.99 1rypG1 TYR 102 HA -0.13 0.20 0.97 -0.75 4.56 4.85 1rypG1 TYR 102 HB2 -0.50 0.11 0.02 -0.04 3.06 2.65 1rypG1 TYR 102 HB3 -0.21 -0.08 0.15 -0.04 2.98 2.80 1rypG1 TYR 102 HD2 -1.07 0.05 -0.01 -0.04 7.15 6.08 1rypG1 TYR 102 HE2 -0.26 -0.03 -0.03 -0.04 6.85 6.50 1rypG1 LYS 103 H -0.03 0.51 -0.14 -0.55 8.42 8.20 1rypG1 LYS 103 HA 0.01 0.13 0.38 -0.75 4.32 4.09 1rypG1 LYS 103 HB2 0.00 0.00 -0.15 -0.04 1.87 1.68 1rypG1 LYS 103 HB3 0.03 0.14 -0.01 -0.04 1.79 1.91 1rypG1 LYS 103 HG2 0.01 -0.05 -0.03 -0.04 1.46 1.34 1rypG1 LYS 103 HG3 0.01 -0.03 -0.10 -0.04 1.46 1.30 1rypG1 LYS 103 HD2 0.00 0.02 0.06 -0.04 1.69 1.73 1rypG1 LYS 103 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 1rypG1 LYS 103 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 1rypG1 LYS 103 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1rypG1 THR 104 H 0.10 0.40 -0.38 -0.55 8.28 7.85 1rypG1 THR 104 HA 0.05 0.11 0.62 -0.75 4.39 4.42 1rypG1 THR 104 HB 0.07 -0.02 0.09 -0.04 4.32 4.42 1rypG1 THR 104 HG23 0.21 0.03 -0.03 -0.04 1.22 1.39 1rypG1 PRO 105 HA 0.03 0.02 0.50 -0.51 4.44 4.48 1rypG1 PRO 105 HB2 -0.64 0.02 -0.01 -0.04 2.28 1.61 1rypG1 PRO 105 HB3 -0.21 -0.01 0.12 -0.04 2.02 1.87 1rypG1 PRO 105 HG2 -0.18 -0.02 0.07 -0.04 2.03 1.86 1rypG1 PRO 105 HG3 -0.20 0.05 0.08 -0.04 2.03 1.92 1rypG1 PRO 105 HD2 -0.02 0.05 0.24 -0.04 3.68 3.91 1rypG1 PRO 105 HD3 -0.04 0.19 0.17 -0.04 3.65 3.93 1rypG1 ILE 106 H 0.03 0.05 0.10 -0.55 8.25 7.89 1rypG1 ILE 106 HA -0.64 0.14 0.31 -0.75 4.18 3.24 1rypG1 ILE 106 HB -0.22 0.05 0.14 -0.04 1.89 1.82 1rypG1 ILE 106 HG12 -0.35 0.07 -0.16 -0.04 1.49 1.01 1rypG1 ILE 106 HG13 -1.54 0.03 -0.00 -0.04 1.21 -0.35 1rypG1 ILE 106 HG23 -0.08 -0.03 -0.05 -0.04 0.93 0.73 1rypG1 ILE 106 HD13 -0.10 0.00 -0.18 -0.04 0.88 0.55 1rypG1 PRO 107 HA -0.01 0.04 0.46 -0.51 4.44 4.42 1rypG1 PRO 107 HB2 -0.11 -0.19 0.00 -0.04 2.28 1.94 1rypG1 PRO 107 HB3 -0.05 0.03 0.09 -0.04 2.02 2.04 1rypG1 PRO 107 HG2 -0.00 0.06 0.06 -0.04 2.03 2.10 1rypG1 PRO 107 HG3 0.00 0.09 0.08 -0.04 2.03 2.17 1rypG1 PRO 107 HD2 -0.69 0.02 0.15 -0.04 3.68 3.13 1rypG1 PRO 107 HD3 -0.27 0.31 0.11 -0.04 3.65 3.77 1rypG1 ILE 108 H -0.12 0.15 0.04 -0.55 8.25 7.77 1rypG1 ILE 108 HA 0.00 0.10 0.25 -0.75 4.18 3.78 1rypG1 ILE 108 HB -0.28 0.06 -0.04 -0.04 1.89 1.58 1rypG1 ILE 108 HG12 -0.01 -0.05 -0.15 -0.04 1.49 1.23 1rypG1 ILE 108 HG13 0.13 0.16 -0.26 -0.04 1.21 1.20 1rypG1 ILE 108 HG23 0.26 -0.00 -0.12 -0.04 0.93 1.03 1rypG1 ILE 108 HD13 -0.14 0.03 -0.33 -0.04 0.88 0.40 1rypG1 PRO 109 HA -0.08 0.10 0.36 -0.51 4.44 4.31 1rypG1 PRO 109 HB2 0.01 0.04 -0.08 -0.04 2.28 2.21 1rypG1 PRO 109 HB3 0.13 0.08 0.01 -0.04 2.02 2.20 1rypG1 PRO 109 HG2 -0.00 0.10 -0.01 -0.04 2.03 2.07 1rypG1 PRO 109 HG3 0.03 0.08 -0.04 -0.04 2.03 2.06 1rypG1 PRO 109 HD2 -0.14 0.05 -0.05 -0.04 3.68 3.50 1rypG1 PRO 109 HD3 -0.53 0.06 0.05 -0.04 3.65 3.18 1rypG1 ALA 110 H -0.10 0.14 -0.48 -0.55 8.40 7.42 1rypG1 ALA 110 HA -0.06 0.09 0.40 -0.75 4.34 4.01 1rypG1 ALA 110 HB3 -0.18 0.05 -0.00 -0.04 1.41 1.24 1rypG1 PHE 111 H -0.03 0.51 -0.23 -0.55 8.34 8.04 1rypG1 PHE 111 HA -0.23 0.03 0.29 -0.75 4.62 3.95 1rypG1 PHE 111 HB2 -0.22 0.05 -0.09 -0.04 3.15 2.85 1rypG1 PHE 111 HB3 -0.19 0.08 -0.01 -0.04 3.06 2.90 1rypG1 PHE 111 HD2 -0.18 0.01 -0.16 -0.04 7.28 6.91 1rypG1 PHE 111 HE2 -0.48 0.02 -0.14 -0.04 7.38 6.73 1rypG1 PHE 111 HZ -0.38 0.01 -0.16 -0.04 7.32 6.74 1rypG1 ALA 112 H -0.23 0.53 -0.30 -0.55 8.40 7.84 1rypG1 ALA 112 HA -0.55 0.01 0.31 -0.75 4.34 3.36 1rypG1 ALA 112 HB3 -0.92 0.04 -0.03 -0.04 1.41 0.45 1rypG1 ASP 113 H -0.33 0.45 -0.24 -0.55 8.40 7.73 1rypG1 ASP 113 HA -0.21 0.01 0.35 -0.75 4.63 4.02 1rypG1 ASP 113 HB2 0.02 0.06 0.11 -0.04 2.71 2.86 1rypG1 ASP 113 HB3 -0.05 0.10 0.02 -0.04 2.70 2.73 1rypG1 ARG 114 H -0.30 0.38 -0.43 -0.55 8.46 7.57 1rypG1 ARG 114 HA -0.12 0.01 0.41 -0.75 4.34 3.89 1rypG1 ARG 114 HB2 -0.37 0.15 0.10 -0.04 1.90 1.75 1rypG1 ARG 114 HB3 -0.19 -0.06 -0.06 -0.04 1.80 1.46 1rypG1 ARG 114 HG2 -0.09 0.26 -0.05 -0.04 1.67 1.76 1rypG1 ARG 114 HG3 -0.03 -0.06 -0.12 -0.04 1.67 1.43 1rypG1 ARG 114 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1rypG1 ARG 114 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1rypG1 LEU 115 H -0.67 0.55 -0.12 -0.55 8.37 7.59 1rypG1 LEU 115 HA -0.38 -0.00 0.40 -0.75 4.35 3.62 1rypG1 LEU 115 HB2 -0.71 0.16 0.12 -0.04 1.64 1.16 1rypG1 LEU 115 HB3 -0.49 -0.06 -0.07 -0.04 1.64 0.98 1rypG1 LEU 115 HG -1.69 0.12 -0.05 -0.04 1.64 -0.02 1rypG1 LEU 115 HD13 -1.08 -0.02 -0.15 -0.04 0.93 -0.37 1rypG1 LEU 115 HD23 -0.53 -0.03 -0.08 -0.04 0.89 0.21 1rypG1 GLY 116 H -0.36 0.61 -0.14 -0.55 8.43 8.00 1rypG1 GLY 116 HA2 -0.01 0.00 0.32 -0.51 4.01 3.81 1rypG1 GLY 116 HA3 0.08 0.07 0.29 -0.51 4.01 3.94 1rypG1 GLN 117 H -0.03 0.70 -0.08 -0.55 8.47 8.51 1rypG1 GLN 117 HA 0.03 0.01 0.40 -0.75 4.36 4.05 1rypG1 GLN 117 HB2 0.02 0.08 0.10 -0.04 2.15 2.31 1rypG1 GLN 117 HB3 0.04 -0.06 0.04 -0.04 2.02 2.01 1rypG1 GLN 117 HG2 0.02 0.15 0.11 -0.04 2.40 2.64 1rypG1 GLN 117 HG3 0.02 -0.05 -0.01 -0.04 2.39 2.31 1rypG1 GLN 117 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1rypG1 GLN 117 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.66 1rypG1 TYR 118 H 0.07 0.42 -0.34 -0.55 8.29 7.88 1rypG1 TYR 118 HA 0.07 0.02 0.44 -0.75 4.56 4.34 1rypG1 TYR 118 HB2 -0.08 0.05 0.08 -0.04 3.06 3.07 1rypG1 TYR 118 HB3 -0.18 0.11 0.13 -0.04 2.98 3.00 1rypG1 TYR 118 HD2 -0.14 0.01 -0.05 -0.04 7.15 6.93 1rypG1 TYR 118 HE2 0.01 -0.02 -0.08 -0.04 6.85 6.72 1rypG1 VAL 119 H -0.03 0.60 -0.00 -0.55 8.24 8.27 1rypG1 VAL 119 HA -0.03 -0.02 0.44 -0.75 4.13 3.77 1rypG1 VAL 119 HB -0.05 0.10 0.12 -0.04 2.12 2.24 1rypG1 VAL 119 HG13 0.04 0.00 -0.19 -0.04 0.97 0.78 1rypG1 VAL 119 HG23 -0.40 0.03 -0.02 -0.04 0.95 0.52 1rypG1 GLN 120 H 0.02 0.67 -0.09 -0.55 8.47 8.53 1rypG1 GLN 120 HA 0.01 0.14 0.30 -0.75 4.36 4.06 1rypG1 GLN 120 HB2 0.01 0.08 0.13 -0.04 2.15 2.33 1rypG1 GLN 120 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1rypG1 GLN 120 HG2 -0.02 0.05 0.07 -0.04 2.40 2.46 1rypG1 GLN 120 HG3 -0.02 -0.05 -0.01 -0.04 2.39 2.28 1rypG1 GLN 120 HE21 -0.04 -0.03 -0.07 -0.04 6.97 6.79 1rypG1 GLN 120 HE22 -0.03 0.00 -0.04 -0.04 7.69 7.58 1rypG1 ALA 121 H 0.06 0.41 -0.43 -0.55 8.40 7.89 1rypG1 ALA 121 HA -0.01 -0.03 0.40 -0.75 4.34 3.94 1rypG1 ALA 121 HB3 0.07 0.09 0.14 -0.04 1.41 1.67 1rypG1 HIS 122 H 0.23 0.45 -0.56 -0.55 8.41 7.98 1rypG1 HIS 122 HA 0.02 0.02 0.59 -0.75 4.63 4.50 1rypG1 HIS 122 HB2 0.10 0.15 0.17 -0.04 3.26 3.64 1rypG1 HIS 122 HB3 -0.07 0.01 0.10 -0.04 3.20 3.20 1rypG1 HIS 122 HD2 -0.24 0.06 0.03 -0.04 6.97 6.78 1rypG1 HIS 122 HE1 -0.88 -0.05 -0.06 -0.04 7.75 6.72 1rypG1 THR 123 H -0.02 0.60 -0.51 -0.55 8.28 7.80 1rypG1 THR 123 HA -0.04 0.10 0.80 -0.75 4.39 4.50 1rypG1 THR 123 HB -0.08 -0.12 0.15 -0.04 4.32 4.23 1rypG1 THR 123 HG23 0.02 0.02 -0.05 -0.04 1.22 1.16 1rypG1 LEU 124 H -0.18 0.31 -0.11 -0.55 8.37 7.85 1rypG1 LEU 124 HA -0.30 0.21 0.84 -0.75 4.35 4.35 1rypG1 LEU 124 HB2 -0.77 0.17 0.16 -0.04 1.64 1.17 1rypG1 LEU 124 HB3 -0.85 -0.08 0.12 -0.04 1.64 0.80 1rypG1 LEU 124 HG -0.17 0.15 -0.06 -0.04 1.64 1.52 1rypG1 LEU 124 HD13 -0.14 -0.02 0.02 -0.04 0.93 0.75 1rypG1 LEU 124 HD23 -0.16 -0.01 -0.01 -0.04 0.89 0.67 1rypG1 TYR 125 H -0.10 0.25 -0.07 -0.55 8.29 7.82 1rypG1 TYR 125 HA -0.05 0.23 0.98 -0.75 4.56 4.97 1rypG1 TYR 125 HB2 -0.09 -0.01 -0.04 -0.04 3.06 2.88 1rypG1 TYR 125 HB3 -0.06 -0.08 0.07 -0.04 2.98 2.87 1rypG1 TYR 125 HD2 -0.09 0.02 -0.01 -0.04 7.15 7.03 1rypG1 TYR 125 HE2 -0.06 0.03 -0.00 -0.04 6.85 6.77 1rypG1 ASN 126 H 0.07 0.23 0.14 -0.55 8.53 8.42 1rypG1 ASN 126 HA 0.01 0.09 0.70 -0.75 4.76 4.81 1rypG1 ASN 126 HB2 0.00 0.02 0.15 -0.04 2.88 3.00 1rypG1 ASN 126 HB3 0.00 -0.02 0.00 -0.04 2.79 2.74 1rypG1 ASN 126 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 1rypG1 ASN 126 HD22 0.01 0.01 -0.02 -0.04 7.74 7.69 1rypG1 SER 127 H 0.06 0.01 -0.27 -0.55 8.46 7.71 1rypG1 SER 127 HA -0.01 0.18 0.74 -0.75 4.49 4.64 1rypG1 SER 127 HB2 -0.05 0.03 0.11 -0.04 3.95 4.00 1rypG1 SER 127 HB3 -0.03 -0.02 0.05 -0.04 3.93 3.89 1rypG1 VAL 128 H 0.01 0.25 -0.36 -0.55 8.24 7.59 1rypG1 VAL 128 HA -0.04 0.16 0.82 -0.75 4.13 4.31 1rypG1 VAL 128 HB -0.03 0.13 0.03 -0.04 2.12 2.21 1rypG1 VAL 128 HG13 -0.16 -0.02 -0.13 -0.04 0.97 0.61 1rypG1 VAL 128 HG23 -0.04 -0.00 -0.09 -0.04 0.95 0.78 1rypG1 ARG 129 H -0.04 0.11 0.14 -0.55 8.46 8.12 1rypG1 ARG 129 HA -0.02 0.15 0.83 -0.75 4.34 4.55 1rypG1 ARG 129 HB2 -0.03 -0.02 0.04 -0.04 1.90 1.85 1rypG1 ARG 129 HB3 -0.08 -0.08 0.13 -0.04 1.80 1.74 1rypG1 ARG 129 HG2 -0.09 0.29 -0.14 -0.04 1.67 1.69 1rypG1 ARG 129 HG3 -0.02 -0.00 0.08 -0.04 1.67 1.69 1rypG1 ARG 129 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 1rypG1 ARG 129 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.14 1rypG1 PRO 130 HA 0.03 0.16 0.58 -0.51 4.44 4.70 1rypG1 PRO 130 HB2 0.02 -0.04 -0.05 -0.04 2.28 2.17 1rypG1 PRO 130 HB3 0.04 0.12 0.08 -0.04 2.02 2.22 1rypG1 PRO 130 HG2 -0.01 -0.13 -0.21 -0.04 2.03 1.64 1rypG1 PRO 130 HG3 0.00 0.24 0.05 -0.04 2.03 2.28 1rypG1 PRO 130 HD2 -0.00 0.04 0.15 -0.04 3.68 3.82 1rypG1 PRO 130 HD3 -0.01 0.15 0.21 -0.04 3.65 3.97 1rypG1 PHE 131 H 0.21 0.20 0.18 -0.55 8.34 8.38 1rypG1 PHE 131 HA -0.05 0.04 0.50 -0.75 4.62 4.35 1rypG1 PHE 131 HB2 -0.06 0.06 0.16 -0.04 3.15 3.27 1rypG1 PHE 131 HB3 -0.06 -0.07 -0.07 -0.04 3.06 2.82 1rypG1 PHE 131 HD2 -0.15 0.00 0.02 -0.04 7.28 7.11 1rypG1 PHE 131 HE2 -0.58 0.04 -0.06 -0.04 7.38 6.75 1rypG1 PHE 131 HZ -0.05 -0.00 -0.11 -0.04 7.32 7.11 1rypG1 GLY 132 H 0.03 0.10 0.11 -0.55 8.43 8.13 1rypG1 GLY 132 HA2 0.07 0.21 0.72 -0.51 4.01 4.50 1rypG1 GLY 132 HA3 0.04 -0.03 0.44 -0.51 4.01 3.95 1rypG1 VAL 133 H 0.12 0.38 -0.47 -0.55 8.24 7.73 1rypG1 VAL 133 HA 0.09 0.29 0.73 -0.75 4.13 4.49 1rypG1 VAL 133 HB 0.09 0.04 -0.17 -0.04 2.12 2.04 1rypG1 VAL 133 HG13 0.01 -0.08 -0.41 -0.04 0.97 0.46 1rypG1 VAL 133 HG23 -0.01 -0.04 -0.36 -0.04 0.95 0.51 1rypG1 SER 134 H 0.11 0.43 0.31 -0.55 8.46 8.76 1rypG1 SER 134 HA 0.08 0.45 0.94 -0.75 4.49 5.20 1rypG1 SER 134 HB2 0.08 -0.06 0.15 -0.04 3.95 4.07 1rypG1 SER 134 HB3 0.07 -0.01 -0.03 -0.04 3.93 3.92 1rypG1 THR 135 H 0.12 0.46 0.24 -0.55 8.28 8.55 1rypG1 THR 135 HA 0.23 0.23 1.16 -0.75 4.39 5.25 1rypG1 THR 135 HB 0.20 -0.05 0.00 -0.04 4.32 4.43 1rypG1 THR 135 HG23 0.26 0.01 -0.25 -0.04 1.22 1.19 1rypG1 ILE 136 H 0.16 0.79 0.34 -0.55 8.25 8.98 1rypG1 ILE 136 HA 0.04 0.30 0.99 -0.75 4.18 4.77 1rypG1 ILE 136 HB 0.14 -0.02 -0.02 -0.04 1.89 1.95 1rypG1 ILE 136 HG12 -0.04 0.00 -0.21 -0.04 1.49 1.21 1rypG1 ILE 136 HG13 0.06 -0.05 -0.34 -0.04 1.21 0.84 1rypG1 ILE 136 HG23 0.18 -0.01 -0.25 -0.04 0.93 0.81 1rypG1 ILE 136 HD13 0.03 -0.04 -0.44 -0.04 0.88 0.39 1rypG1 PHE 137 H -0.24 0.60 0.32 -0.55 8.34 8.47 1rypG1 PHE 137 HA -0.23 0.19 0.70 -0.75 4.62 4.53 1rypG1 PHE 137 HB2 0.02 0.09 0.12 -0.04 3.15 3.33 1rypG1 PHE 137 HB3 -0.01 -0.04 -0.22 -0.04 3.06 2.75 1rypG1 PHE 137 HD2 0.14 -0.01 -0.47 -0.04 7.28 6.89 1rypG1 PHE 137 HE2 -0.15 -0.01 -0.22 -0.04 7.38 6.96 1rypG1 PHE 137 HZ -0.49 -0.01 -0.13 -0.04 7.32 6.65 1rypG1 GLY 138 H 0.23 0.55 0.37 -0.55 8.43 9.04 1rypG1 GLY 138 HA2 0.36 -0.03 0.30 -0.51 4.01 4.14 1rypG1 GLY 138 HA3 0.33 0.29 0.70 -0.51 4.01 4.82 1rypG1 GLY 139 H 0.22 0.42 0.35 -0.55 8.43 8.87 1rypG1 GLY 139 HA2 0.18 -0.04 0.42 -0.51 4.01 4.06 1rypG1 GLY 139 HA3 0.03 0.40 0.61 -0.51 4.01 4.54 1rypG1 VAL 140 H 0.11 0.35 0.20 -0.55 8.24 8.35 1rypG1 VAL 140 HA 0.16 0.25 1.05 -0.75 4.13 4.84 1rypG1 VAL 140 HB 0.07 0.05 0.09 -0.04 2.12 2.29 1rypG1 VAL 140 HG13 0.05 0.00 -0.14 -0.04 0.97 0.85 1rypG1 VAL 140 HG23 0.03 -0.06 -0.21 -0.04 0.95 0.67 1rypG1 ASP 141 H 0.18 0.59 0.24 -0.55 8.40 8.87 1rypG1 ASP 141 HA 0.11 0.28 0.75 -0.75 4.63 5.02 1rypG1 ASP 141 HB2 0.06 -0.02 0.20 -0.04 2.71 2.91 1rypG1 ASP 141 HB3 0.12 0.05 -0.12 -0.04 2.70 2.70 1rypG1 LYS 142 H 0.05 0.17 0.14 -0.55 8.42 8.22 1rypG1 LYS 142 HA 0.04 0.09 0.38 -0.75 4.32 4.07 1rypG1 LYS 142 HB2 0.04 0.04 0.15 -0.04 1.87 2.06 1rypG1 LYS 142 HB3 0.05 -0.04 0.08 -0.04 1.79 1.83 1rypG1 LYS 142 HG2 0.03 0.02 0.09 -0.04 1.46 1.56 1rypG1 LYS 142 HG3 0.03 0.02 0.06 -0.04 1.46 1.53 1rypG1 LYS 142 HD2 0.04 -0.01 -0.16 -0.04 1.69 1.53 1rypG1 LYS 142 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 1rypG1 LYS 142 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 1rypG1 LYS 142 HE3 0.04 -0.03 0.01 -0.04 2.99 2.96 1rypG1 ASN 143 H 0.12 -0.02 -0.37 -0.55 8.53 7.71 1rypG1 ASN 143 HA 0.06 0.25 0.86 -0.75 4.76 5.17 1rypG1 ASN 143 HB2 0.07 0.02 0.19 -0.04 2.88 3.12 1rypG1 ASN 143 HB3 0.05 0.08 0.04 -0.04 2.79 2.92 1rypG1 ASN 143 HD21 0.06 -0.01 -0.02 -0.04 7.03 7.02 1rypG1 ASN 143 HD22 0.05 0.05 -0.02 -0.04 7.74 7.77 1rypG1 GLY 144 H 0.08 0.32 -0.03 -0.55 8.43 8.25 1rypG1 GLY 144 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 1rypG1 GLY 144 HA3 -0.06 0.29 0.93 -0.51 4.01 4.66 1rypG1 ALA 145 H -0.10 0.16 0.18 -0.55 8.40 8.10 1rypG1 ALA 145 HA 0.11 0.21 0.80 -0.75 4.34 4.70 1rypG1 ALA 145 HB3 -0.02 -0.00 -0.03 -0.04 1.41 1.32 1rypG1 HIS 146 H 0.20 0.42 0.29 -0.55 8.41 8.77 1rypG1 HIS 146 HA -0.00 0.17 0.67 -0.75 4.63 4.71 1rypG1 HIS 146 HB2 0.22 -0.11 0.02 -0.04 3.26 3.35 1rypG1 HIS 146 HB3 0.21 0.03 -0.04 -0.04 3.20 3.36 1rypG1 HIS 146 HD2 0.13 -0.01 -0.04 -0.04 6.97 7.01 1rypG1 HIS 146 HE1 0.07 -0.07 -0.43 -0.04 7.75 7.27 1rypG1 LEU 147 H -0.08 0.31 0.23 -0.55 8.37 8.28 1rypG1 LEU 147 HA 0.11 0.22 0.87 -0.75 4.35 4.79 1rypG1 LEU 147 HB2 -0.02 -0.03 -0.19 -0.04 1.64 1.36 1rypG1 LEU 147 HB3 -0.01 0.16 -0.03 -0.04 1.64 1.73 1rypG1 LEU 147 HG 0.03 0.05 -0.31 -0.04 1.64 1.37 1rypG1 LEU 147 HD13 0.04 0.01 -0.18 -0.04 0.93 0.77 1rypG1 LEU 147 HD23 0.01 -0.04 -0.61 -0.04 0.89 0.21 1rypG1 TYR 148 H -0.08 0.63 0.37 -0.55 8.29 8.65 1rypG1 TYR 148 HA 0.16 0.22 0.95 -0.75 4.56 5.13 1rypG1 TYR 148 HB2 -1.34 0.02 -0.06 -0.04 3.06 1.64 1rypG1 TYR 148 HB3 -0.36 0.02 -0.07 -0.04 2.98 2.54 1rypG1 TYR 148 HD2 0.13 0.04 -0.35 -0.04 7.15 6.93 1rypG1 TYR 148 HE2 0.23 -0.05 -0.25 -0.04 6.85 6.74 1rypG1 MET 149 H 0.34 0.43 0.27 -0.55 8.47 8.97 1rypG1 MET 149 HA -0.00 0.36 0.96 -0.75 4.52 5.08 1rypG1 MET 149 HB2 -0.43 -0.05 -0.14 -0.04 2.15 1.49 1rypG1 MET 149 HB3 -0.38 -0.02 0.04 -0.04 2.03 1.63 1rypG1 MET 149 HG2 0.01 -0.01 -0.27 -0.04 2.63 2.31 1rypG1 MET 149 HG3 -0.01 0.04 -0.19 -0.04 2.56 2.36 1rypG1 MET 149 HE3 -0.17 -0.01 -0.03 -0.04 2.10 1.85 1rypG1 LEU 150 H 0.17 0.55 0.28 -0.55 8.37 8.82 1rypG1 LEU 150 HA 0.19 0.32 1.06 -0.75 4.35 5.16 1rypG1 LEU 150 HB2 0.25 -0.02 -0.10 -0.04 1.64 1.73 1rypG1 LEU 150 HB3 0.19 -0.07 0.12 -0.04 1.64 1.83 1rypG1 LEU 150 HG 0.00 0.05 -0.31 -0.04 1.64 1.34 1rypG1 LEU 150 HD13 0.08 0.02 -0.24 -0.04 0.93 0.75 1rypG1 LEU 150 HD23 -0.16 -0.01 -0.21 -0.04 0.89 0.47 1rypG1 GLU 151 H 0.08 0.72 0.27 -0.55 8.60 9.12 1rypG1 GLU 151 HA 0.07 0.17 0.77 -0.75 4.29 4.55 1rypG1 GLU 151 HB2 0.05 -0.18 0.06 -0.04 2.09 1.98 1rypG1 GLU 151 HB3 0.06 0.04 0.12 -0.04 1.99 2.17 1rypG1 GLU 151 HG2 0.11 0.14 -0.03 -0.04 2.34 2.51 1rypG1 GLU 151 HG3 0.11 -0.01 -0.02 -0.04 2.34 2.38 1rypG1 PRO 152 HA 0.09 0.10 0.39 -0.51 4.44 4.50 1rypG1 PRO 152 HB2 0.05 -0.01 0.07 -0.04 2.28 2.35 1rypG1 PRO 152 HB3 0.07 0.19 0.15 -0.04 2.02 2.39 1rypG1 PRO 152 HG2 0.07 -0.05 -0.12 -0.04 2.03 1.89 1rypG1 PRO 152 HG3 0.08 0.16 0.03 -0.04 2.03 2.26 1rypG1 PRO 152 HD2 0.06 0.04 0.18 -0.04 3.68 3.92 1rypG1 PRO 152 HD3 0.07 0.15 0.18 -0.04 3.65 4.01 1rypG1 SER 153 H 0.03 0.01 -0.43 -0.55 8.46 7.52 1rypG1 SER 153 HA 0.01 0.16 0.51 -0.75 4.49 4.41 1rypG1 SER 153 HB2 -0.01 0.07 0.10 -0.04 3.95 4.07 1rypG1 SER 153 HB3 0.01 -0.01 0.05 -0.04 3.93 3.93 1rypG1 GLY 154 H 0.02 0.66 -0.23 -0.55 8.43 8.33 1rypG1 GLY 154 HA2 0.01 0.01 0.23 -0.51 4.01 3.75 1rypG1 GLY 154 HA3 0.00 0.17 0.67 -0.51 4.01 4.35 1rypG1 SER 155 H -0.02 -0.08 -0.24 -0.55 8.46 7.58 1rypG1 SER 155 HA -0.30 0.12 0.50 -0.75 4.49 4.06 1rypG1 SER 155 HB2 -0.07 0.05 0.02 -0.04 3.95 3.91 1rypG1 SER 155 HB3 -0.01 -0.12 0.08 -0.04 3.93 3.83 1rypG1 TYR 156 H -0.85 0.31 0.28 -0.55 8.29 7.48 1rypG1 TYR 156 HA -0.02 0.29 0.76 -0.75 4.56 4.84 1rypG1 TYR 156 HB2 0.13 0.00 0.01 -0.04 3.06 3.16 1rypG1 TYR 156 HB3 -0.01 0.01 -0.15 -0.04 2.98 2.78 1rypG1 TYR 156 HD2 0.07 0.10 -0.24 -0.04 7.15 7.04 1rypG1 TYR 156 HE2 -0.03 -0.01 -0.08 -0.04 6.85 6.68 1rypG1 TRP 157 H 0.51 0.41 0.34 -0.55 7.97 8.67 1rypG1 TRP 157 HA 0.10 0.13 0.70 -0.75 4.62 4.79 1rypG1 TRP 157 HB2 -0.20 0.01 -0.03 -0.04 3.23 2.96 1rypG1 TRP 157 HB3 -0.16 0.01 0.18 -0.04 3.23 3.22 1rypG1 TRP 157 HD1 0.08 -0.01 -0.14 -0.04 7.22 7.11 1rypG1 TRP 157 HE1 0.00 -0.02 -0.08 -0.04 10.20 10.06 1rypG1 TRP 157 HE3 -0.07 -0.04 0.14 -0.04 7.59 7.58 1rypG1 TRP 157 HZ2 -0.04 -0.02 -0.01 -0.04 7.44 7.34 1rypG1 TRP 157 HZ3 -0.07 -0.02 0.05 -0.04 7.13 7.05 1rypG1 TRP 157 HH2 -0.06 -0.01 0.02 -0.04 7.19 7.10 1rypG1 GLY 158 H 0.16 0.12 0.19 -0.55 8.43 8.36 1rypG1 GLY 158 HA2 -0.54 0.25 0.92 -0.51 4.01 4.13 1rypG1 GLY 158 HA3 -0.29 0.01 0.39 -0.51 4.01 3.61 1rypG1 TYR 159 H -0.03 0.52 0.21 -0.55 8.29 8.44 1rypG1 TYR 159 HA -0.04 0.21 0.91 -0.75 4.56 4.89 1rypG1 TYR 159 HB2 -0.04 -0.07 -0.30 -0.04 3.06 2.61 1rypG1 TYR 159 HB3 -0.02 0.06 -0.11 -0.04 2.98 2.87 1rypG1 TYR 159 HD2 0.02 0.07 -0.07 -0.04 7.15 7.13 1rypG1 TYR 159 HE2 0.15 -0.00 0.02 -0.04 6.85 6.97 1rypG1 LYS 160 H 0.08 0.15 0.22 -0.55 8.42 8.32 1rypG1 LYS 160 HA -0.01 0.15 0.77 -0.75 4.32 4.47 1rypG1 LYS 160 HB2 0.01 -0.00 0.14 -0.04 1.87 1.98 1rypG1 LYS 160 HB3 -0.00 0.04 0.07 -0.04 1.79 1.86 1rypG1 LYS 160 HG2 -0.03 0.04 0.03 -0.04 1.46 1.45 1rypG1 LYS 160 HG3 -0.04 -0.04 -0.08 -0.04 1.46 1.26 1rypG1 LYS 160 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 1rypG1 LYS 160 HD3 -0.02 0.05 0.01 -0.04 1.68 1.69 1rypG1 LYS 160 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 1rypG1 LYS 160 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.85 1rypG1 GLY 161 H 0.13 0.22 0.24 -0.55 8.43 8.48 1rypG1 GLY 161 HA2 0.01 0.15 0.68 -0.51 4.01 4.34 1rypG1 GLY 161 HA3 0.02 0.05 0.31 -0.51 4.01 3.88 1rypG1 ALA 162 H -0.02 0.71 0.39 -0.55 8.40 8.93 1rypG1 ALA 162 HA -0.11 0.15 0.75 -0.75 4.34 4.37 1rypG1 ALA 162 HB3 -0.32 0.00 -0.15 -0.04 1.41 0.90 1rypG1 ALA 163 H -0.09 0.32 0.20 -0.55 8.40 8.28 1rypG1 ALA 163 HA -0.00 0.29 0.96 -0.75 4.34 4.83 1rypG1 ALA 163 HB3 0.01 0.01 -0.09 -0.04 1.41 1.29 1rypG1 THR 164 H 0.02 0.61 0.38 -0.55 8.28 8.74 1rypG1 THR 164 HA 0.02 0.10 0.60 -0.75 4.39 4.36 1rypG1 THR 164 HB 0.01 0.05 -0.27 -0.04 4.32 4.07 1rypG1 THR 164 HG23 0.05 0.04 -0.15 -0.04 1.22 1.12 1rypG1 GLY 165 H 0.04 0.13 0.11 -0.55 8.43 8.16 1rypG1 GLY 165 HA2 0.04 0.26 0.27 -0.51 4.01 4.07 1rypG1 GLY 165 HA3 0.03 0.21 0.59 -0.51 4.01 4.34 1rypG1 LYS 166 H 0.02 0.71 0.15 -0.55 8.42 8.75 1rypG1 LYS 166 HA 0.01 0.17 0.47 -0.75 4.32 4.22 1rypG1 LYS 166 HB2 0.01 0.11 0.11 -0.04 1.87 2.06 1rypG1 LYS 166 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.68 1rypG1 LYS 166 HG2 -0.00 -0.02 0.09 -0.04 1.46 1.49 1rypG1 LYS 166 HG3 0.01 0.18 0.18 -0.04 1.46 1.79 1rypG1 LYS 166 HD2 0.01 0.02 -0.06 -0.04 1.69 1.62 1rypG1 LYS 166 HD3 -0.01 0.01 0.05 -0.04 1.68 1.69 1rypG1 LYS 166 HE2 -0.00 -0.05 0.06 -0.04 2.99 2.97 1rypG1 LYS 166 HE3 0.01 0.02 0.10 -0.04 2.99 3.08 1rypG1 GLY 167 H 0.00 0.09 -0.15 -0.55 8.43 7.82 1rypG1 GLY 167 HA2 -0.01 0.15 0.63 -0.51 4.01 4.27 1rypG1 GLY 167 HA3 -0.01 0.10 0.34 -0.51 4.01 3.94 1rypG1 ARG 168 H 0.01 0.59 -0.74 -0.55 8.46 7.77 1rypG1 ARG 168 HA 0.01 -0.04 0.06 -0.75 4.34 3.62 1rypG1 ARG 168 HB2 0.02 -0.10 -0.28 -0.04 1.90 1.50 1rypG1 ARG 168 HB3 0.02 0.52 0.01 -0.04 1.80 2.31 1rypG1 ARG 168 HG2 0.02 -0.02 -0.25 -0.04 1.67 1.38 1rypG1 ARG 168 HG3 0.02 -0.02 -0.21 -0.04 1.67 1.42 1rypG1 ARG 168 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.15 1rypG1 ARG 168 HD3 0.03 -0.05 0.00 -0.04 3.22 3.17 1rypG1 GLN 169 H 0.01 0.23 -0.28 -0.55 8.47 7.88 1rypG1 GLN 169 HA 0.01 0.06 0.32 -0.75 4.36 4.00 1rypG1 GLN 169 HB2 0.00 0.04 -0.01 -0.04 2.15 2.14 1rypG1 GLN 169 HB3 0.01 0.02 0.03 -0.04 2.02 2.04 1rypG1 GLN 169 HG2 0.01 0.04 0.02 -0.04 2.40 2.43 1rypG1 GLN 169 HG3 0.01 -0.02 0.01 -0.04 2.39 2.35 1rypG1 GLN 169 HE21 0.01 0.42 0.21 -0.04 6.97 7.56 1rypG1 GLN 169 HE22 0.01 -0.06 0.06 -0.04 7.69 7.66 1rypG1 SER 170 H 0.00 0.22 -0.08 -0.55 8.46 8.05 1rypG1 SER 170 HA 0.00 0.07 0.40 -0.75 4.49 4.21 1rypG1 SER 170 HB2 0.01 0.03 -0.07 -0.04 3.95 3.87 1rypG1 SER 170 HB3 0.00 0.04 0.02 -0.04 3.93 3.94 1rypG1 ALA 171 H 0.01 0.50 -0.21 -0.55 8.40 8.15 1rypG1 ALA 171 HA 0.02 0.03 0.29 -0.75 4.34 3.92 1rypG1 ALA 171 HB3 0.02 0.03 -0.05 -0.04 1.41 1.37 1rypG1 LYS 172 H 0.01 0.85 -0.01 -0.55 8.42 8.72 1rypG1 LYS 172 HA 0.02 -0.05 0.27 -0.75 4.32 3.81 1rypG1 LYS 172 HB2 0.02 0.09 0.09 -0.04 1.87 2.02 1rypG1 LYS 172 HB3 0.03 -0.04 0.01 -0.04 1.79 1.75 1rypG1 LYS 172 HG2 0.03 -0.10 0.01 -0.04 1.46 1.35 1rypG1 LYS 172 HG3 0.02 0.21 0.03 -0.04 1.46 1.68 1rypG1 LYS 172 HD2 0.03 -0.01 -0.09 -0.04 1.69 1.58 1rypG1 LYS 172 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.65 1rypG1 LYS 172 HE2 0.03 -0.02 0.04 -0.04 2.99 3.00 1rypG1 LYS 172 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.90 1rypG1 ALA 173 H 0.01 0.48 -0.55 -0.55 8.40 7.79 1rypG1 ALA 173 HA 0.00 -0.02 0.36 -0.75 4.34 3.93 1rypG1 ALA 173 HB3 0.00 0.06 0.15 -0.04 1.41 1.58 1rypG1 GLU 174 H 0.01 0.78 0.10 -0.55 8.60 8.94 1rypG1 GLU 174 HA -0.00 -0.00 0.40 -0.75 4.29 3.93 1rypG1 GLU 174 HB2 0.02 0.08 0.14 -0.04 2.09 2.29 1rypG1 GLU 174 HB3 0.03 -0.08 0.01 -0.04 1.99 1.91 1rypG1 GLU 174 HG2 0.02 0.12 0.01 -0.04 2.34 2.45 1rypG1 GLU 174 HG3 0.04 -0.05 -0.04 -0.04 2.34 2.25 1rypG1 LEU 175 H 0.01 0.76 -0.26 -0.55 8.37 8.33 1rypG1 LEU 175 HA 0.01 -0.04 0.36 -0.75 4.35 3.92 1rypG1 LEU 175 HB2 0.01 0.14 0.04 -0.04 1.64 1.79 1rypG1 LEU 175 HB3 0.02 -0.02 -0.13 -0.04 1.64 1.47 1rypG1 LEU 175 HG 0.02 -0.13 -0.13 -0.04 1.64 1.35 1rypG1 LEU 175 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.85 1rypG1 LEU 175 HD23 0.01 0.01 -0.28 -0.04 0.89 0.59 1rypG1 GLU 176 H -0.00 0.71 -0.09 -0.55 8.60 8.67 1rypG1 GLU 176 HA -0.01 -0.03 0.42 -0.75 4.29 3.92 1rypG1 GLU 176 HB2 -0.02 0.16 0.16 -0.04 2.09 2.35 1rypG1 GLU 176 HB3 -0.02 -0.07 0.05 -0.04 1.99 1.91 1rypG1 GLU 176 HG2 0.00 -0.09 0.02 -0.04 2.34 2.24 1rypG1 GLU 176 HG3 0.01 0.34 0.09 -0.04 2.34 2.74 1rypG1 LYS 177 H -0.05 0.41 -0.31 -0.55 8.42 7.91 1rypG1 LYS 177 HA -0.23 0.01 0.36 -0.75 4.32 3.70 1rypG1 LYS 177 HB2 -0.07 0.26 0.20 -0.04 1.87 2.22 1rypG1 LYS 177 HB3 -0.24 -0.06 -0.02 -0.04 1.79 1.43 1rypG1 LYS 177 HG2 -0.09 -0.05 0.02 -0.04 1.46 1.30 1rypG1 LYS 177 HG3 -0.05 0.12 0.02 -0.04 1.46 1.50 1rypG1 LYS 177 HD2 -0.01 0.00 0.02 -0.04 1.69 1.67 1rypG1 LYS 177 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 1rypG1 LYS 177 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1rypG1 LYS 177 HE3 0.00 -0.00 -0.07 -0.04 2.99 2.88 1rypG1 LEU 178 H -0.04 0.44 -0.09 -0.55 8.37 8.13 1rypG1 LEU 178 HA 0.09 -0.03 0.39 -0.75 4.35 4.04 1rypG1 LEU 178 HB2 0.01 0.14 0.12 -0.04 1.64 1.88 1rypG1 LEU 178 HB3 0.05 -0.06 -0.03 -0.04 1.64 1.56 1rypG1 LEU 178 HG 0.02 0.20 0.07 -0.04 1.64 1.89 1rypG1 LEU 178 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.81 1rypG1 LEU 178 HD23 0.11 -0.03 -0.02 -0.04 0.89 0.91 1rypG1 VAL 179 H -0.01 0.47 -0.17 -0.55 8.24 7.98 1rypG1 VAL 179 HA 0.03 0.07 0.37 -0.75 4.13 3.84 1rypG1 VAL 179 HB -0.01 0.08 0.07 -0.04 2.12 2.22 1rypG1 VAL 179 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.83 1rypG1 VAL 179 HG23 0.01 -0.00 -0.03 -0.04 0.95 0.88 1rypG1 ASP 180 H -0.05 0.40 -0.32 -0.55 8.40 7.88 1rypG1 ASP 180 HA 0.01 0.05 0.56 -0.75 4.63 4.51 1rypG1 ASP 180 HB2 -0.10 0.12 0.17 -0.04 2.71 2.86 1rypG1 ASP 180 HB3 0.05 -0.07 -0.02 -0.04 2.70 2.62 1rypG1 HIS 181 H -0.06 0.50 0.04 -0.55 8.41 8.34 1rypG1 HIS 181 HA -0.09 0.06 0.56 -0.75 4.63 4.40 1rypG1 HIS 181 HB2 -0.13 0.02 0.08 -0.04 3.26 3.19 1rypG1 HIS 181 HB3 -0.30 -0.07 0.02 -0.04 3.20 2.81 1rypG1 HIS 181 HD2 -0.03 -0.02 -0.14 -0.04 6.97 6.73 1rypG1 HIS 181 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.66 1rypG1 HIS 182 H 0.15 0.52 -0.15 -0.55 8.41 8.38 1rypG1 HIS 182 HA 0.04 0.15 0.97 -0.75 4.63 5.04 1rypG1 HIS 182 HB2 0.02 0.08 0.17 -0.04 3.26 3.50 1rypG1 HIS 182 HB3 0.02 0.10 0.17 -0.04 3.20 3.45 1rypG1 HIS 182 HD2 0.06 0.06 0.04 -0.04 6.97 7.08 1rypG1 HIS 182 HE1 0.04 -0.04 -0.02 -0.04 7.75 7.69 1rypG1 PRO 183 HA 0.03 0.17 0.48 -0.51 4.44 4.61 1rypG1 PRO 183 HB2 0.01 -0.03 0.01 -0.04 2.28 2.23 1rypG1 PRO 183 HB3 0.02 0.12 0.07 -0.04 2.02 2.19 1rypG1 PRO 183 HG2 0.02 -0.06 -0.01 -0.04 2.03 1.95 1rypG1 PRO 183 HG3 0.01 0.05 0.02 -0.04 2.03 2.07 1rypG1 PRO 183 HD2 0.03 0.13 0.09 -0.04 3.68 3.89 1rypG1 PRO 183 HD3 0.03 0.32 -0.34 -0.04 3.65 3.62 1rypG1 GLU 184 H 0.06 0.11 -0.21 -0.55 8.60 8.02 1rypG1 GLU 184 HA 0.02 0.06 0.46 -0.75 4.29 4.07 1rypG1 GLU 184 HB2 0.03 -0.05 -0.02 -0.04 2.09 2.01 1rypG1 GLU 184 HB3 0.03 -0.00 0.08 -0.04 1.99 2.06 1rypG1 GLU 184 HG2 0.10 -0.05 0.04 -0.04 2.34 2.39 1rypG1 GLU 184 HG3 0.08 0.28 -0.03 -0.04 2.34 2.62 1rypG1 GLY 185 H 0.06 0.28 -0.31 -0.55 8.43 7.91 1rypG1 GLY 185 HA2 0.00 0.11 0.19 -0.51 4.01 3.80 1rypG1 GLY 185 HA3 -0.00 0.10 0.70 -0.51 4.01 4.30 1rypG1 LEU 186 H -0.03 0.10 0.20 -0.55 8.37 8.10 1rypG1 LEU 186 HA -0.13 0.17 0.80 -0.75 4.35 4.44 1rypG1 LEU 186 HB2 -0.11 0.17 -0.17 -0.04 1.64 1.49 1rypG1 LEU 186 HB3 -0.07 -0.04 0.04 -0.04 1.64 1.53 1rypG1 LEU 186 HG -0.14 -0.10 -0.08 -0.04 1.64 1.28 1rypG1 LEU 186 HD13 -0.46 0.01 0.02 -0.04 0.93 0.46 1rypG1 LEU 186 HD23 -0.10 0.03 -0.12 -0.04 0.89 0.65 1rypG1 SER 187 H -0.07 0.19 0.12 -0.55 8.46 8.16 1rypG1 SER 187 HA -0.01 0.12 0.63 -0.75 4.49 4.48 1rypG1 SER 187 HB2 0.01 -0.05 0.12 -0.04 3.95 3.99 1rypG1 SER 187 HB3 -0.01 0.18 0.10 -0.04 3.93 4.16 1rypG1 ALA 188 H 0.05 0.18 0.12 -0.55 8.40 8.21 1rypG1 ALA 188 HA 0.12 0.14 0.32 -0.75 4.34 4.17 1rypG1 ALA 188 HB3 0.34 0.02 0.01 -0.04 1.41 1.74 1rypG1 ARG 189 H 0.12 0.07 -0.21 -0.55 8.46 7.89 1rypG1 ARG 189 HA -0.03 0.11 0.31 -0.75 4.34 3.98 1rypG1 ARG 189 HB2 0.04 -0.07 0.06 -0.04 1.90 1.89 1rypG1 ARG 189 HB3 -0.04 0.09 -0.10 -0.04 1.80 1.72 1rypG1 ARG 189 HG2 0.03 0.07 -0.02 -0.04 1.67 1.71 1rypG1 ARG 189 HG3 -0.01 0.04 -0.01 -0.04 1.67 1.65 1rypG1 ARG 189 HD2 0.25 -0.00 -0.05 -0.04 3.22 3.37 1rypG1 ARG 189 HD3 0.20 -0.10 -0.01 -0.04 3.22 3.26 1rypG1 GLU 190 H -0.06 0.03 -0.28 -0.55 8.60 7.74 1rypG1 GLU 190 HA -0.21 0.11 0.41 -0.75 4.29 3.84 1rypG1 GLU 190 HB2 -0.12 -0.08 0.13 -0.04 2.09 1.99 1rypG1 GLU 190 HB3 -0.17 0.09 -0.03 -0.04 1.99 1.84 1rypG1 GLU 190 HG2 -0.08 -0.07 0.02 -0.04 2.34 2.17 1rypG1 GLU 190 HG3 -0.10 0.08 0.03 -0.04 2.34 2.31 1rypG1 ALA 191 H -0.07 0.57 -0.23 -0.55 8.40 8.13 1rypG1 ALA 191 HA -0.09 0.04 0.25 -0.75 4.34 3.80 1rypG1 ALA 191 HB3 -0.04 0.02 -0.08 -0.04 1.41 1.26 1rypG1 VAL 192 H -0.14 0.53 -0.35 -0.55 8.24 7.73 1rypG1 VAL 192 HA -0.20 0.02 0.33 -0.75 4.13 3.53 1rypG1 VAL 192 HB -0.33 0.14 0.12 -0.04 2.12 2.01 1rypG1 VAL 192 HG13 -0.37 -0.02 -0.17 -0.04 0.97 0.37 1rypG1 VAL 192 HG23 -0.71 0.03 -0.08 -0.04 0.95 0.15 1rypG1 LYS 193 H -0.25 0.41 -0.18 -0.55 8.42 7.84 1rypG1 LYS 193 HA -0.24 -0.01 0.32 -0.75 4.32 3.63 1rypG1 LYS 193 HB2 -0.57 0.12 0.19 -0.04 1.87 1.57 1rypG1 LYS 193 HB3 -1.44 -0.01 -0.03 -0.04 1.79 0.27 1rypG1 LYS 193 HG2 -0.40 -0.04 -0.05 -0.04 1.46 0.93 1rypG1 LYS 193 HG3 -0.32 0.19 0.06 -0.04 1.46 1.35 1rypG1 LYS 193 HD2 -0.47 -0.05 -0.04 -0.04 1.69 1.10 1rypG1 LYS 193 HD3 -0.93 0.02 -0.04 -0.04 1.68 0.69 1rypG1 LYS 193 HE2 -0.17 -0.00 -0.08 -0.04 2.99 2.70 1rypG1 LYS 193 HE3 -0.17 -0.05 -0.13 -0.04 2.99 2.60 1rypG1 GLN 194 H -0.18 0.81 -0.04 -0.55 8.47 8.51 1rypG1 GLN 194 HA 0.10 0.02 0.37 -0.75 4.36 4.10 1rypG1 GLN 194 HB2 -0.08 0.13 0.02 -0.04 2.15 2.19 1rypG1 GLN 194 HB3 -0.02 0.01 -0.07 -0.04 2.02 1.91 1rypG1 GLN 194 HG2 0.02 0.01 -0.05 -0.04 2.40 2.34 1rypG1 GLN 194 HG3 0.08 -0.01 0.00 -0.04 2.39 2.41 1rypG1 GLN 194 HE21 0.18 0.00 -0.04 -0.04 6.97 7.07 1rypG1 GLN 194 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.58 1rypG1 ALA 195 H -0.05 0.72 -0.26 -0.55 8.40 8.25 1rypG1 ALA 195 HA 0.01 -0.02 0.27 -0.75 4.34 3.85 1rypG1 ALA 195 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.31 1rypG1 ALA 196 H 0.00 0.57 -0.20 -0.55 8.40 8.23 1rypG1 ALA 196 HA 0.15 -0.06 0.27 -0.75 4.34 3.95 1rypG1 ALA 196 HB3 0.07 0.05 -0.00 -0.04 1.41 1.48 1rypG1 LYS 197 H 0.14 0.42 -0.34 -0.55 8.42 8.08 1rypG1 LYS 197 HA 0.16 0.02 0.41 -0.75 4.32 4.15 1rypG1 LYS 197 HB2 0.32 0.03 0.05 -0.04 1.87 2.22 1rypG1 LYS 197 HB3 0.16 0.14 0.20 -0.04 1.79 2.25 1rypG1 LYS 197 HG2 0.10 -0.05 -0.22 -0.04 1.46 1.25 1rypG1 LYS 197 HG3 0.06 0.04 -0.02 -0.04 1.46 1.49 1rypG1 LYS 197 HD2 0.05 0.04 -0.02 -0.04 1.69 1.71 1rypG1 LYS 197 HD3 0.26 -0.04 -0.03 -0.04 1.68 1.84 1rypG1 LYS 197 HE2 0.11 -0.02 -0.02 -0.04 2.99 3.01 1rypG1 LYS 197 HE3 0.10 0.01 -0.03 -0.04 2.99 3.03 1rypG1 ILE 198 H 0.10 0.78 0.01 -0.55 8.25 8.59 1rypG1 ILE 198 HA 0.08 -0.02 0.23 -0.75 4.18 3.71 1rypG1 ILE 198 HB 0.05 0.08 0.03 -0.04 1.89 2.02 1rypG1 ILE 198 HG12 0.05 -0.06 -0.03 -0.04 1.49 1.41 1rypG1 ILE 198 HG13 0.06 0.42 0.07 -0.04 1.21 1.72 1rypG1 ILE 198 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.77 1rypG1 ILE 198 HD13 0.02 -0.02 -0.18 -0.04 0.88 0.66 1rypG1 ILE 199 H 0.14 0.57 -0.45 -0.55 8.25 7.96 1rypG1 ILE 199 HA 0.06 -0.02 0.40 -0.75 4.18 3.87 1rypG1 ILE 199 HB 0.18 0.13 -0.00 -0.04 1.89 2.15 1rypG1 ILE 199 HG12 0.07 0.10 -0.18 -0.04 1.49 1.45 1rypG1 ILE 199 HG13 0.08 -0.07 -0.26 -0.04 1.21 0.91 1rypG1 ILE 199 HG23 0.12 -0.01 -0.28 -0.04 0.93 0.73 1rypG1 ILE 199 HD13 0.05 -0.01 -0.31 -0.04 0.88 0.57 1rypG1 TYR 200 H 0.37 0.59 -0.07 -0.55 8.29 8.62 1rypG1 TYR 200 HA 0.11 -0.03 0.36 -0.75 4.56 4.25 1rypG1 TYR 200 HB2 0.13 0.18 0.23 -0.04 3.06 3.56 1rypG1 TYR 200 HB3 0.12 0.00 -0.09 -0.04 2.98 2.97 1rypG1 TYR 200 HD2 0.21 0.20 0.01 -0.04 7.15 7.53 1rypG1 TYR 200 HE2 0.10 -0.04 -0.02 -0.04 6.85 6.84 1rypG1 LEU 201 H 0.17 0.66 -0.12 -0.55 8.37 8.53 1rypG1 LEU 201 HA 0.06 0.06 0.34 -0.75 4.35 4.07 1rypG1 LEU 201 HB2 0.07 0.06 -0.00 -0.04 1.64 1.73 1rypG1 LEU 201 HB3 0.04 -0.05 -0.11 -0.04 1.64 1.48 1rypG1 LEU 201 HG 0.04 0.01 0.01 -0.04 1.64 1.65 1rypG1 LEU 201 HD13 0.07 0.02 -0.10 -0.04 0.93 0.88 1rypG1 LEU 201 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 1rypG1 ALA 202 H 0.04 0.62 -0.22 -0.55 8.40 8.30 1rypG1 ALA 202 HA -0.01 -0.07 0.38 -0.75 4.34 3.89 1rypG1 ALA 202 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 1rypG1 HIS 203 H -0.04 0.53 -0.56 -0.55 8.41 7.80 1rypG1 HIS 203 HA -0.26 -0.09 0.24 -0.75 4.63 3.76 1rypG1 HIS 203 HB2 -0.87 -0.01 0.05 -0.04 3.26 2.39 1rypG1 HIS 203 HB3 -0.54 0.33 0.11 -0.04 3.20 3.05 1rypG1 HIS 203 HD2 -0.46 0.01 -0.08 -0.04 6.97 6.39 1rypG1 HIS 203 HE1 -0.14 0.02 -0.10 -0.04 7.75 7.48 1rypG1 GLU 204 H -0.10 0.57 -0.48 -0.55 8.60 8.05 1rypG1 GLU 204 HA -0.23 0.03 0.43 -0.75 4.29 3.76 1rypG1 GLU 204 HB2 -0.05 0.32 0.19 -0.04 2.09 2.50 1rypG1 GLU 204 HB3 -0.07 -0.06 0.02 -0.04 1.99 1.84 1rypG1 GLU 204 HG2 -0.03 -0.00 0.05 -0.04 2.34 2.32 1rypG1 GLU 204 HG3 -0.06 -0.06 0.10 -0.04 2.34 2.28 1rypG1 ASP 205 H -0.11 0.55 -0.21 -0.55 8.40 8.09 1rypG1 ASP 205 HA -0.07 0.04 0.36 -0.75 4.63 4.22 1rypG1 ASP 205 HB2 -0.05 0.06 0.01 -0.04 2.71 2.69 1rypG1 ASP 205 HB3 -0.04 0.02 0.04 -0.04 2.70 2.68 1rypG1 ASN 206 H -0.26 0.33 -0.95 -0.55 8.53 7.11 1rypG1 ASN 206 HA -0.09 0.05 0.49 -0.75 4.76 4.45 1rypG1 ASN 206 HB2 -0.07 -0.05 -0.33 -0.04 2.88 2.39 1rypG1 ASN 206 HB3 -0.11 0.04 0.08 -0.04 2.79 2.76 1rypG1 ASN 206 HD21 0.01 -0.01 0.05 -0.04 7.03 7.04 1rypG1 ASN 206 HD22 -0.03 -0.08 0.19 -0.04 7.74 7.77 1rypG1 LYS 207 H -0.20 0.40 0.06 -0.55 8.42 8.13 1rypG1 LYS 207 HA -0.44 0.15 0.30 -0.75 4.32 3.57 1rypG1 LYS 207 HB2 -0.11 -0.03 0.19 -0.04 1.87 1.88 1rypG1 LYS 207 HB3 -0.20 -0.00 0.24 -0.04 1.79 1.79 1rypG1 LYS 207 HG2 -0.10 -0.05 0.10 -0.04 1.46 1.37 1rypG1 LYS 207 HG3 -0.06 -0.05 -0.04 -0.04 1.46 1.27 1rypG1 LYS 207 HD2 -0.09 0.22 0.19 -0.04 1.69 1.97 1rypG1 LYS 207 HD3 -0.05 -0.06 0.05 -0.04 1.68 1.57 1rypG1 LYS 207 HE2 -0.04 -0.04 0.03 -0.04 2.99 2.90 1rypG1 LYS 207 HE3 -0.05 -0.00 0.07 -0.04 2.99 2.96 1rypG1 GLU 208 H -0.08 0.12 -0.52 -0.55 8.60 7.57 1rypG1 GLU 208 HA -0.01 0.17 0.69 -0.75 4.29 4.39 1rypG1 GLU 208 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.14 1rypG1 GLU 208 HB3 -0.02 -0.03 0.00 -0.04 1.99 1.90 1rypG1 GLU 208 HG2 -0.03 -0.02 -0.04 -0.04 2.34 2.20 1rypG1 GLU 208 HG3 -0.00 0.04 -0.11 -0.04 2.34 2.23 1rypG1 LYS 209 H 0.03 0.36 0.01 -0.55 8.42 8.27 1rypG1 LYS 209 HA 0.06 0.13 0.87 -0.75 4.32 4.62 1rypG1 LYS 209 HB2 0.10 0.00 0.02 -0.04 1.87 1.95 1rypG1 LYS 209 HB3 0.07 0.04 0.05 -0.04 1.79 1.91 1rypG1 LYS 209 HG2 0.03 0.06 -0.12 -0.04 1.46 1.39 1rypG1 LYS 209 HG3 0.03 -0.15 -0.34 -0.04 1.46 0.96 1rypG1 LYS 209 HD2 0.04 0.01 -0.02 -0.04 1.69 1.68 1rypG1 LYS 209 HD3 0.04 -0.03 -0.07 -0.04 1.68 1.58 1rypG1 LYS 209 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1rypG1 LYS 209 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1rypG1 ASP 210 H 0.08 0.11 0.16 -0.55 8.40 8.20 1rypG1 ASP 210 HA 0.20 0.13 0.61 -0.75 4.63 4.83 1rypG1 ASP 210 HB2 0.07 0.01 0.12 -0.04 2.71 2.87 1rypG1 ASP 210 HB3 0.06 -0.02 0.06 -0.04 2.70 2.76 1rypG1 PHE 211 H 0.24 0.17 0.18 -0.55 8.34 8.38 1rypG1 PHE 211 HA -0.11 0.16 0.97 -0.75 4.62 4.88 1rypG1 PHE 211 HB2 -0.29 -0.03 0.04 -0.04 3.15 2.84 1rypG1 PHE 211 HB3 -0.54 0.09 -0.26 -0.04 3.06 2.31 1rypG1 PHE 211 HD2 -0.39 -0.06 -0.03 -0.04 7.28 6.76 1rypG1 PHE 211 HE2 -0.46 -0.01 -0.13 -0.04 7.38 6.73 1rypG1 PHE 211 HZ -2.68 -0.01 -0.08 -0.04 7.32 4.51 1rypG1 GLU 212 H -0.06 0.55 0.34 -0.55 8.60 8.88 1rypG1 GLU 212 HA -0.37 0.13 0.91 -0.75 4.29 4.20 1rypG1 GLU 212 HB2 -0.09 0.01 -0.07 -0.04 2.09 1.90 1rypG1 GLU 212 HB3 -0.07 -0.01 0.08 -0.04 1.99 1.94 1rypG1 GLU 212 HG2 -0.10 0.13 -0.02 -0.04 2.34 2.31 1rypG1 GLU 212 HG3 -0.11 0.02 0.09 -0.04 2.34 2.30 1rypG1 LEU 213 H -0.28 0.16 0.17 -0.55 8.37 7.86 1rypG1 LEU 213 HA -0.06 0.23 0.89 -0.75 4.35 4.66 1rypG1 LEU 213 HB2 -0.16 0.04 0.02 -0.04 1.64 1.50 1rypG1 LEU 213 HB3 -0.07 -0.03 0.11 -0.04 1.64 1.61 1rypG1 LEU 213 HG 0.02 -0.05 -0.41 -0.04 1.64 1.16 1rypG1 LEU 213 HD13 0.10 0.02 -0.03 -0.04 0.93 0.97 1rypG1 LEU 213 HD23 0.14 0.00 -0.09 -0.04 0.89 0.90 1rypG1 GLU 214 H 0.03 0.47 0.32 -0.55 8.60 8.86 1rypG1 GLU 214 HA 0.04 0.16 0.93 -0.75 4.29 4.67 1rypG1 GLU 214 HB2 0.04 0.04 -0.14 -0.04 2.09 1.98 1rypG1 GLU 214 HB3 0.06 -0.04 0.11 -0.04 1.99 2.09 1rypG1 GLU 214 HG2 0.20 0.00 -0.13 -0.04 2.34 2.37 1rypG1 GLU 214 HG3 0.16 0.08 0.10 -0.04 2.34 2.63 1rypG1 ILE 215 H 0.04 0.29 0.25 -0.55 8.25 8.28 1rypG1 ILE 215 HA 0.02 0.36 1.13 -0.75 4.18 4.93 1rypG1 ILE 215 HB -0.13 -0.08 0.03 -0.04 1.89 1.66 1rypG1 ILE 215 HG12 -0.01 0.08 -0.18 -0.04 1.49 1.34 1rypG1 ILE 215 HG13 -0.02 -0.11 -0.35 -0.04 1.21 0.69 1rypG1 ILE 215 HG23 -0.14 0.02 0.07 -0.04 0.93 0.85 1rypG1 ILE 215 HD13 -0.07 0.01 -0.08 -0.04 0.88 0.70 1rypG1 SER 216 H -0.00 0.71 0.44 -0.55 8.46 9.06 1rypG1 SER 216 HA -0.13 0.04 0.75 -0.75 4.49 4.39 1rypG1 SER 216 HB2 -0.69 0.14 0.01 -0.04 3.95 3.37 1rypG1 SER 216 HB3 -0.45 -0.01 -0.21 -0.04 3.93 3.22 1rypG1 TRP 217 H 0.31 0.70 0.36 -0.55 7.97 8.79 1rypG1 TRP 217 HA -0.03 0.18 0.75 -0.75 4.62 4.76 1rypG1 TRP 217 HB2 -0.08 -0.02 0.06 -0.04 3.23 3.15 1rypG1 TRP 217 HB3 -0.09 0.02 -0.06 -0.04 3.23 3.07 1rypG1 TRP 217 HD1 -0.16 0.27 0.14 -0.04 7.22 7.43 1rypG1 TRP 217 HE1 -0.05 0.08 -0.19 -0.04 10.20 10.00 1rypG1 TRP 217 HE3 -0.07 -0.00 -0.17 -0.04 7.59 7.31 1rypG1 TRP 217 HZ2 -0.03 0.08 -0.09 -0.04 7.44 7.36 1rypG1 TRP 217 HZ3 -0.05 -0.19 -0.29 -0.04 7.13 6.56 1rypG1 TRP 217 HH2 -0.04 0.02 -0.08 -0.04 7.19 7.05 1rypG1 CYS 218 H 0.13 0.59 0.25 -0.55 8.50 8.93 1rypG1 CYS 218 HA -0.10 0.37 0.69 -0.75 4.58 4.78 1rypG1 CYS 218 HB2 0.25 0.06 -0.20 -0.04 2.97 3.04 1rypG1 CYS 218 HB3 0.16 -0.09 0.11 -0.04 2.97 3.11 1rypG1 SER 219 H -0.33 0.30 0.16 -0.55 8.46 8.05 1rypG1 SER 219 HA -0.12 0.33 0.88 -0.75 4.49 4.84 1rypG1 SER 219 HB2 -0.23 0.12 -0.08 -0.04 3.95 3.71 1rypG1 SER 219 HB3 -0.71 -0.03 0.06 -0.04 3.93 3.22 1rypG1 LEU 220 H -0.08 0.70 0.30 -0.55 8.37 8.75 1rypG1 LEU 220 HA -0.07 0.09 0.38 -0.75 4.35 4.00 1rypG1 LEU 220 HB2 -0.03 0.07 0.15 -0.04 1.64 1.79 1rypG1 LEU 220 HB3 -0.04 -0.02 0.17 -0.04 1.64 1.70 1rypG1 LEU 220 HG -0.03 -0.00 -0.05 -0.04 1.64 1.52 1rypG1 LEU 220 HD13 -0.02 0.01 0.00 -0.04 0.93 0.88 1rypG1 LEU 220 HD23 -0.01 0.02 0.02 -0.04 0.89 0.88 1rypG1 SER 221 H -0.13 -0.08 -0.17 -0.55 8.46 7.53 1rypG1 SER 221 HA -0.08 0.34 0.93 -0.75 4.49 4.93 1rypG1 SER 221 HB2 -0.05 0.08 0.02 -0.04 3.95 3.96 1rypG1 SER 221 HB3 -0.05 0.08 -0.02 -0.04 3.93 3.90 1rypG1 GLU 222 H -0.31 -0.12 -0.03 -0.55 8.60 7.60 1rypG1 GLU 222 HA -0.18 0.30 0.90 -0.75 4.29 4.55 1rypG1 GLU 222 HB2 -1.15 -0.08 0.01 -0.04 2.09 0.83 1rypG1 GLU 222 HB3 -0.69 0.09 0.00 -0.04 1.99 1.35 1rypG1 GLU 222 HG2 -0.12 -0.11 -0.11 -0.04 2.34 1.96 1rypG1 GLU 222 HG3 0.07 -0.10 -0.05 -0.04 2.34 2.22 1rypG1 THR 223 H -0.41 0.10 0.07 -0.55 8.28 7.49 1rypG1 THR 223 HA -0.24 0.30 0.94 -0.75 4.39 4.64 1rypG1 THR 223 HB -0.25 0.16 0.15 -0.04 4.32 4.34 1rypG1 THR 223 HG23 -0.99 -0.00 -0.19 -0.04 1.22 -0.01 1rypG1 ASN 224 H -0.17 -0.00 -0.10 -0.55 8.53 7.71 1rypG1 ASN 224 HA -0.08 0.17 0.28 -0.75 4.76 4.38 1rypG1 ASN 224 HB2 -0.07 0.08 -0.60 -0.04 2.88 2.25 1rypG1 ASN 224 HB3 -0.04 0.02 0.19 -0.04 2.79 2.92 1rypG1 ASN 224 HD21 -0.03 -0.01 0.03 -0.04 7.03 6.98 1rypG1 ASN 224 HD22 -0.03 0.01 0.12 -0.04 7.74 7.80 1rypG1 GLY 225 H -0.12 0.26 -0.19 -0.55 8.43 7.84 1rypG1 GLY 225 HA2 -0.02 -0.14 0.11 -0.51 4.01 3.45 1rypG1 GLY 225 HA3 -0.01 0.18 0.57 -0.51 4.01 4.24 1rypG1 LEU 226 H -0.06 0.14 -0.34 -0.55 8.37 7.56 1rypG1 LEU 226 HA 0.07 0.24 0.86 -0.75 4.35 4.77 1rypG1 LEU 226 HB2 -0.02 0.10 0.02 -0.04 1.64 1.71 1rypG1 LEU 226 HB3 0.03 0.07 0.10 -0.04 1.64 1.80 1rypG1 LEU 226 HG -0.02 0.03 -0.21 -0.04 1.64 1.41 1rypG1 LEU 226 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1rypG1 LEU 226 HD23 0.01 0.02 -0.13 -0.04 0.89 0.74 1rypG1 HIS 227 H 0.15 0.65 0.29 -0.55 8.41 8.95 1rypG1 HIS 227 HA 0.01 0.14 0.74 -0.75 4.63 4.77 1rypG1 HIS 227 HB2 0.00 -0.06 -0.36 -0.04 3.26 2.81 1rypG1 HIS 227 HB3 0.00 0.03 -0.09 -0.04 3.20 3.10 1rypG1 HIS 227 HD2 0.13 -0.05 -0.33 -0.04 6.97 6.68 1rypG1 HIS 227 HE1 -0.77 -0.02 -0.36 -0.04 7.75 6.55 1rypG1 LYS 228 H -0.26 0.58 0.37 -0.55 8.42 8.56 1rypG1 LYS 228 HA 0.06 0.13 0.75 -0.75 4.32 4.50 1rypG1 LYS 228 HB2 0.10 -0.07 0.05 -0.04 1.87 1.91 1rypG1 LYS 228 HB3 0.13 0.02 0.12 -0.04 1.79 2.02 1rypG1 LYS 228 HG2 0.04 0.20 -0.23 -0.04 1.46 1.44 1rypG1 LYS 228 HG3 -0.05 0.03 -0.37 -0.04 1.46 1.02 1rypG1 LYS 228 HD2 -0.00 0.05 -0.02 -0.04 1.69 1.68 1rypG1 LYS 228 HD3 0.03 -0.04 0.01 -0.04 1.68 1.64 1rypG1 LYS 228 HE2 0.05 -0.04 0.02 -0.04 2.99 2.98 1rypG1 LYS 228 HE3 0.09 -0.02 0.05 -0.04 2.99 3.07 1rypG1 PHE 229 H 0.36 0.14 0.14 -0.55 8.34 8.42 1rypG1 PHE 229 HA -0.00 0.06 0.82 -0.75 4.62 4.75 1rypG1 PHE 229 HB2 0.03 -0.03 0.08 -0.04 3.15 3.19 1rypG1 PHE 229 HB3 0.01 0.11 0.01 -0.04 3.06 3.15 1rypG1 PHE 229 HD2 0.05 0.01 0.00 -0.04 7.28 7.30 1rypG1 PHE 229 HE2 0.11 -0.07 -0.09 -0.04 7.38 7.29 1rypG1 PHE 229 HZ 0.10 0.38 -0.21 -0.04 7.32 7.55 1rypG1 VAL 230 H 0.02 0.70 0.31 -0.55 8.24 8.72 1rypG1 VAL 230 HA -0.07 0.06 0.64 -0.75 4.13 4.01 1rypG1 VAL 230 HB -0.15 0.03 0.07 -0.04 2.12 2.04 1rypG1 VAL 230 HG13 -0.27 -0.02 -0.25 -0.04 0.97 0.40 1rypG1 VAL 230 HG23 -0.70 -0.01 -0.25 -0.04 0.95 -0.05 1rypG1 LYS 231 H 0.04 0.24 0.17 -0.55 8.42 8.31 1rypG1 LYS 231 HA 0.01 0.21 0.78 -0.75 4.32 4.57 1rypG1 LYS 231 HB2 0.05 0.01 0.01 -0.04 1.87 1.90 1rypG1 LYS 231 HB3 0.02 -0.03 0.10 -0.04 1.79 1.84 1rypG1 LYS 231 HG2 0.03 0.06 -0.05 -0.04 1.46 1.46 1rypG1 LYS 231 HG3 0.12 -0.05 -0.63 -0.04 1.46 0.86 1rypG1 LYS 231 HD2 0.07 0.00 -0.04 -0.04 1.69 1.68 1rypG1 LYS 231 HD3 0.09 0.02 -0.03 -0.04 1.68 1.72 1rypG1 LYS 231 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1rypG1 LYS 231 HE3 0.02 -0.05 -0.00 -0.04 2.99 2.92 1rypG1 GLY 232 H 0.00 0.21 0.12 -0.55 8.43 8.22 1rypG1 GLY 232 HA2 -0.00 0.12 0.32 -0.51 4.01 3.94 1rypG1 GLY 232 HA3 0.01 0.04 0.39 -0.51 4.01 3.94 1rypG1 ASP 233 H 0.00 0.20 0.20 -0.55 8.40 8.25 1rypG1 ASP 233 HA -0.01 0.08 0.42 -0.75 4.63 4.36 1rypG1 ASP 233 HB2 0.01 0.00 0.22 -0.04 2.71 2.90 1rypG1 ASP 233 HB3 -0.00 0.05 0.01 -0.04 2.70 2.71 1rypG1 LEU 234 H -0.02 0.19 -0.03 -0.55 8.37 7.96 1rypG1 LEU 234 HA -0.07 0.03 0.26 -0.75 4.35 3.81 1rypG1 LEU 234 HB2 -0.02 0.02 0.12 -0.04 1.64 1.71 1rypG1 LEU 234 HB3 -0.10 0.06 -0.00 -0.04 1.64 1.56 1rypG1 LEU 234 HG -0.36 -0.00 -0.13 -0.04 1.64 1.10 1rypG1 LEU 234 HD13 -0.11 -0.01 0.01 -0.04 0.93 0.78 1rypG1 LEU 234 HD23 -0.27 0.00 -0.04 -0.04 0.89 0.55 1rypG1 LEU 235 H -0.06 0.20 -0.71 -0.55 8.37 7.26 1rypG1 LEU 235 HA -0.10 0.05 0.31 -0.75 4.35 3.85 1rypG1 LEU 235 HB2 -0.05 0.00 -0.37 -0.04 1.64 1.19 1rypG1 LEU 235 HB3 -0.03 0.07 -0.11 -0.04 1.64 1.53 1rypG1 LEU 235 HG -0.03 -0.03 -0.21 -0.04 1.64 1.33 1rypG1 LEU 235 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.81 1rypG1 LEU 235 HD23 -0.02 0.08 0.03 -0.04 0.89 0.94 1rypG1 GLN 236 H -0.03 0.50 -0.06 -0.55 8.47 8.34 1rypG1 GLN 236 HA -0.02 0.02 0.40 -0.75 4.36 4.01 1rypG1 GLN 236 HB2 -0.02 0.03 0.10 -0.04 2.15 2.22 1rypG1 GLN 236 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 1rypG1 GLN 236 HG2 -0.01 0.01 -0.02 -0.04 2.40 2.35 1rypG1 GLN 236 HG3 -0.01 -0.04 -0.07 -0.04 2.39 2.23 1rypG1 GLN 236 HE21 -0.01 0.04 -0.00 -0.04 6.97 6.95 1rypG1 GLN 236 HE22 -0.02 -0.05 0.02 -0.04 7.69 7.60 1rypG1 GLU 237 H -0.04 0.59 -0.16 -0.55 8.60 8.44 1rypG1 GLU 237 HA -0.01 0.01 0.37 -0.75 4.29 3.91 1rypG1 GLU 237 HB2 -0.03 -0.00 0.04 -0.04 2.09 2.05 1rypG1 GLU 237 HB3 -0.06 0.12 0.06 -0.04 1.99 2.07 1rypG1 GLU 237 HG2 -0.06 -0.00 -0.17 -0.04 2.34 2.07 1rypG1 GLU 237 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 1rypG1 ALA 238 H -0.07 0.39 -0.28 -0.55 8.40 7.89 1rypG1 ALA 238 HA -0.06 -0.00 0.38 -0.75 4.34 3.90 1rypG1 ALA 238 HB3 -0.10 0.03 -0.02 -0.04 1.41 1.28 1rypG1 ILE 239 H -0.03 0.44 -0.14 -0.55 8.25 7.97 1rypG1 ILE 239 HA -0.06 0.04 0.46 -0.75 4.18 3.86 1rypG1 ILE 239 HB -0.02 0.08 0.18 -0.04 1.89 2.08 1rypG1 ILE 239 HG12 0.08 -0.04 0.02 -0.04 1.49 1.51 1rypG1 ILE 239 HG13 -0.00 0.16 0.01 -0.04 1.21 1.35 1rypG1 ILE 239 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.73 1rypG1 ILE 239 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.78 1rypG1 ASP 240 H -0.02 0.69 -0.05 -0.55 8.40 8.48 1rypG1 ASP 240 HA -0.06 0.02 0.41 -0.75 4.63 4.25 1rypG1 ASP 240 HB2 0.01 0.10 0.17 -0.04 2.71 2.95 1rypG1 ASP 240 HB3 -0.00 -0.03 -0.02 -0.04 2.70 2.61 1rypG1 PHE 241 H 0.12 0.58 -0.06 -0.55 8.34 8.43 1rypG1 PHE 241 HA -0.05 -0.02 0.32 -0.75 4.62 4.12 1rypG1 PHE 241 HB2 -0.05 -0.00 0.10 -0.04 3.15 3.16 1rypG1 PHE 241 HB3 -0.06 0.10 0.11 -0.04 3.06 3.16 1rypG1 PHE 241 HD2 -0.03 0.06 -0.16 -0.04 7.28 7.10 1rypG1 PHE 241 HE2 -0.00 -0.00 -0.10 -0.04 7.38 7.23 1rypG1 PHE 241 HZ 0.01 0.00 -0.06 -0.04 7.32 7.24 1rypG1 ALA 242 H -0.01 0.34 -0.67 -0.55 8.40 7.51 1rypG1 ALA 242 HA -0.06 -0.00 0.43 -0.75 4.34 3.95 1rypG1 ALA 242 HB3 -0.41 0.04 -0.01 -0.04 1.41 0.99 1rypG1 GLN 243 H -0.32 0.60 0.11 -0.55 8.47 8.31 1rypG1 GLN 243 HA -0.14 0.02 0.37 -0.75 4.36 3.86 1rypG1 GLN 243 HB2 -0.11 0.05 0.11 -0.04 2.15 2.16 1rypG1 GLN 243 HB3 -0.05 -0.04 0.11 -0.04 2.02 2.00 1rypG1 GLN 243 HG2 -0.30 -0.02 0.02 -0.04 2.40 2.07 1rypG1 GLN 243 HG3 -0.07 -0.02 0.02 -0.04 2.39 2.27 1rypG1 GLN 243 HE21 0.21 -0.00 -0.00 -0.04 6.97 7.14 1rypG1 GLN 243 HE22 0.32 0.01 -0.02 -0.04 7.69 7.97 1rypG1 LYS 244 H -0.16 0.25 -0.89 -0.55 8.42 7.07 1rypG1 LYS 244 HA -0.09 0.05 0.61 -0.75 4.32 4.13 1rypG1 LYS 244 HB2 -0.10 -0.01 -0.03 -0.04 1.87 1.69 1rypG1 LYS 244 HB3 -0.25 0.16 0.13 -0.04 1.79 1.80 1rypG1 LYS 244 HG2 -0.17 0.01 -0.28 -0.04 1.46 0.98 1rypG1 LYS 244 HG3 -0.09 -0.04 -0.03 -0.04 1.46 1.26 1rypG1 LYS 244 HD2 -0.09 -0.03 -0.05 -0.04 1.69 1.48 1rypG1 LYS 244 HD3 -0.07 -0.04 -0.06 -0.04 1.68 1.47 1rypG1 LYS 244 HE2 -0.12 -0.07 -0.01 -0.04 2.99 2.74 1rypG1 LYS 244 HE3 -0.51 0.11 0.07 -0.04 2.99 2.62 1rypG1 GLU 245 H -0.30 0.52 0.10 -0.55 8.60 8.38 1rypG1 GLU 245 HA -0.15 0.06 0.48 -0.75 4.29 3.93 1rypG1 GLU 245 HB2 -0.32 0.09 0.15 -0.04 2.09 1.97 1rypG1 GLU 245 HB3 -0.14 -0.02 0.17 -0.04 1.99 1.95 1rypG1 GLU 245 HG2 -0.25 -0.01 0.01 -0.04 2.34 2.04 1rypG1 GLU 245 HG3 -0.73 0.02 0.05 -0.04 2.34 1.63 1rypG1 ILE 246 H -0.07 0.15 -0.85 -0.55 8.25 6.92 1rypG1 ILE 246 HA -0.00 0.10 0.59 -0.75 4.18 4.11 1rypG1 ILE 246 HB 0.02 0.07 -0.04 -0.04 1.89 1.90 1rypG1 ILE 246 HG12 0.04 -0.00 -0.12 -0.04 1.49 1.36 1rypG1 ILE 246 HG13 0.06 -0.02 -0.02 -0.04 1.21 1.19 1rypG1 ILE 246 HG23 0.00 0.03 -0.12 -0.04 0.93 0.80 1rypG1 ILE 246 HD13 0.13 -0.01 -0.08 -0.04 0.88 0.88 1rypG1 ASN 247 H -0.03 0.22 -0.14 -0.55 8.53 8.03 1rypG1 ASN 247 HA -0.01 0.20 0.64 -0.75 4.76 4.84 1rypG1 ASN 247 HB2 -0.02 0.07 0.08 -0.04 2.88 2.97 1rypG1 ASN 247 HB3 -0.01 -0.03 0.05 -0.04 2.79 2.76 1rypG1 ASN 247 HD21 0.02 -0.02 -0.09 -0.04 7.03 6.90 1rypG1 ASN 247 HD22 0.00 0.03 -0.05 -0.04 7.74 7.69