============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 20 0.840 -15.489 -10.365 66.059 -99.200 -91.000 PHE 32 1.000 -0.092 3.522 64.084 -99.200 -91.000 TYR 44 0.840 -1.942 -5.678 48.712 -99.200 -91.000 TYR 54 0.840 -7.070 1.431 52.718 -99.200 -91.000 PHE 58 1.000 -0.797 -9.895 58.048 -99.200 -91.000 TRP 60 1.040 6.119 -13.092 56.124 -99.200 -91.000 TRP6 60 1.020 4.338 -12.184 57.382 -99.200 -91.000 TYR 65 0.840 7.495 -12.505 60.732 -99.200 -91.000 HIS 68 0.900 5.514 -13.371 67.142 -99.200 -91.000 TYR 73 0.840 -1.809 -6.953 62.970 -99.200 -91.000 TRP 76 1.040 -7.765 -6.388 64.559 -99.200 -91.000 TRP6 76 1.020 -9.445 -4.735 64.458 -99.200 -91.000 HIS 82 0.900 -5.441 -22.656 52.014 -99.200 -91.000 HIS 89 0.900 9.798 -20.597 34.513 -99.200 -91.000 TRP 97 1.040 2.499 -22.262 55.932 -99.200 -91.000 TRP6 97 1.020 0.736 -23.690 56.557 -99.200 -91.000 PHE 102 1.000 -12.379 -8.459 61.047 -99.200 -91.000 HIS 104 0.900 -13.125 -2.189 62.189 -99.200 -91.000 PHE 107 1.000 -6.818 -3.865 59.996 -99.200 -91.000 PHE 114 1.000 3.378 2.835 55.577 -99.200 -91.000 TYR 130 0.840 2.953 8.512 62.134 -99.200 -91.000 TYR 138 0.840 6.297 -7.533 64.590 -99.200 -91.000 TRP 139 1.040 11.723 -2.196 57.160 -99.200 -91.000 TRP6 139 1.020 12.693 -0.054 57.291 -99.200 -91.000 PHE 140 1.000 16.824 -8.176 61.290 -99.200 -91.000 TRP 147 1.040 27.869 -5.997 53.019 -99.200 -91.000 TRP6 147 1.020 27.012 -5.212 50.966 -99.200 -91.000 TYR 149 0.840 22.998 -13.414 53.547 -99.200 -91.000 PHE 165 1.000 9.751 1.074 50.568 -99.200 -91.000 PHE 167 1.000 18.455 5.075 44.261 -99.200 -91.000 TYR 172 0.840 11.180 11.814 51.783 -99.200 -91.000 PHE 181 1.000 14.743 4.192 66.035 -99.200 -91.000 TYR 186 0.840 26.683 3.776 53.845 -99.200 -91.000 TYR 197 0.840 26.814 -1.265 54.644 -99.200 -91.000 TYR 203 0.840 24.549 -7.130 65.249 -99.200 -91.000 PHE 206 1.000 18.744 -3.326 63.026 -99.200 -91.000 TYR 207 0.840 20.935 -8.726 69.564 -99.200 -91.000 TYR 213 0.840 9.729 -5.004 70.417 -99.200 -91.000 TYR 220 0.840 16.644 -17.177 59.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7mB1 ASN 303 HA 0.01 -0.08 0.18 -0.75 4.76 4.12 1r7mB1 ASN 303 HB2 0.01 0.08 -0.01 -0.04 2.88 2.92 1r7mB1 ASN 303 HB3 -0.00 -0.01 0.05 -0.04 2.79 2.79 1r7mB1 ASN 303 HD21 0.01 -0.06 -0.06 -0.04 7.03 6.88 1r7mB1 ASN 303 HD22 0.02 0.15 -0.25 -0.04 7.74 7.62 1r7mB1 ILE 304 H 0.05 0.08 0.05 -0.55 8.25 7.88 1r7mB1 ILE 304 HA 0.04 0.11 0.56 -0.75 4.18 4.14 1r7mB1 ILE 304 HB 0.16 0.00 -0.03 -0.04 1.89 1.98 1r7mB1 ILE 304 HG12 0.04 -0.00 0.00 -0.04 1.49 1.49 1r7mB1 ILE 304 HG13 0.03 0.04 -0.07 -0.04 1.21 1.16 1r7mB1 ILE 304 HG23 0.02 0.02 0.00 -0.04 0.93 0.92 1r7mB1 ILE 304 HD13 0.04 -0.03 -0.07 -0.04 0.88 0.78 1r7mB1 LYS 305 H 0.02 0.14 0.19 -0.55 8.42 8.21 1r7mB1 LYS 305 HA 0.11 0.26 0.90 -0.75 4.32 4.83 1r7mB1 LYS 305 HB2 0.02 0.11 0.02 -0.04 1.87 1.98 1r7mB1 LYS 305 HB3 -0.01 -0.14 0.04 -0.04 1.79 1.65 1r7mB1 LYS 305 HG2 0.03 0.13 0.04 -0.04 1.46 1.61 1r7mB1 LYS 305 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 1r7mB1 LYS 305 HD2 -0.00 -0.19 0.04 -0.04 1.69 1.49 1r7mB1 LYS 305 HD3 0.05 -0.26 0.23 -0.04 1.68 1.66 1r7mB1 LYS 305 HE2 0.02 0.07 0.05 -0.04 2.99 3.09 1r7mB1 LYS 305 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 1r7mB1 LYS 306 H 0.03 0.26 0.14 -0.55 8.42 8.29 1r7mB1 LYS 306 HA -0.70 0.05 0.32 -0.75 4.32 3.24 1r7mB1 LYS 306 HB2 -0.01 0.01 0.15 -0.04 1.87 1.98 1r7mB1 LYS 306 HB3 -0.06 0.05 -0.03 -0.04 1.79 1.71 1r7mB1 LYS 306 HG2 -0.32 -0.10 0.06 -0.04 1.46 1.06 1r7mB1 LYS 306 HG3 0.04 0.10 0.00 -0.04 1.46 1.57 1r7mB1 LYS 306 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 1r7mB1 LYS 306 HD3 0.06 0.06 -0.10 -0.04 1.68 1.67 1r7mB1 LYS 306 HE2 0.07 0.05 -0.09 -0.04 2.99 2.98 1r7mB1 LYS 306 HE3 0.02 -0.16 -0.06 -0.04 2.99 2.75 1r7mB1 ASN 307 H -0.05 0.04 -0.38 -0.55 8.53 7.59 1r7mB1 ASN 307 HA -0.04 0.12 0.36 -0.75 4.76 4.45 1r7mB1 ASN 307 HB2 -0.02 -0.01 0.06 -0.04 2.88 2.88 1r7mB1 ASN 307 HB3 -0.02 -0.03 -0.01 -0.04 2.79 2.69 1r7mB1 ASN 307 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.99 1r7mB1 ASN 307 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.68 1r7mB1 GLN 308 H -0.07 0.51 -0.23 -0.55 8.47 8.14 1r7mB1 GLN 308 HA -0.03 0.16 0.57 -0.75 4.36 4.29 1r7mB1 GLN 308 HB2 -0.04 0.02 0.08 -0.04 2.15 2.17 1r7mB1 GLN 308 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.01 1r7mB1 GLN 308 HG2 -0.01 0.04 -0.01 -0.04 2.40 2.37 1r7mB1 GLN 308 HG3 -0.02 -0.09 0.01 -0.04 2.39 2.25 1r7mB1 GLN 308 HE21 0.01 0.18 0.08 -0.04 6.97 7.20 1r7mB1 GLN 308 HE22 -0.00 -0.03 0.08 -0.04 7.69 7.69 1r7mB1 VAL 309 H -0.16 0.30 -0.12 -0.55 8.24 7.71 1r7mB1 VAL 309 HA -0.06 0.20 1.08 -0.75 4.13 4.60 1r7mB1 VAL 309 HB -0.10 -0.07 0.03 -0.04 2.12 1.94 1r7mB1 VAL 309 HG13 -0.05 -0.00 -0.31 -0.04 0.97 0.56 1r7mB1 VAL 309 HG23 -0.46 0.04 -0.05 -0.04 0.95 0.43 1r7mB1 MET 310 H -0.10 0.50 0.03 -0.55 8.47 8.35 1r7mB1 MET 310 HA -0.02 -0.00 0.32 -0.75 4.52 4.07 1r7mB1 MET 310 HB2 0.01 0.25 0.28 -0.04 2.15 2.64 1r7mB1 MET 310 HB3 -0.05 -0.02 0.18 -0.04 2.03 2.11 1r7mB1 MET 310 HG2 -0.04 0.09 0.08 -0.04 2.63 2.72 1r7mB1 MET 310 HG3 -0.01 -0.04 0.05 -0.04 2.56 2.52 1r7mB1 MET 310 HE3 0.02 0.02 0.08 -0.04 2.10 2.17 1r7mB1 ASN 311 H -0.02 0.52 0.15 -0.55 8.53 8.64 1r7mB1 ASN 311 HA 0.01 0.05 0.34 -0.75 4.76 4.40 1r7mB1 ASN 311 HB2 -0.01 -0.04 -0.37 -0.04 2.88 2.43 1r7mB1 ASN 311 HB3 0.00 -0.08 0.05 -0.04 2.79 2.72 1r7mB1 ASN 311 HD21 0.02 -0.04 0.08 -0.04 7.03 7.05 1r7mB1 ASN 311 HD22 0.01 -0.06 0.12 -0.04 7.74 7.77 1r7mB1 LEU 312 H -0.01 0.37 0.27 -0.55 8.37 8.45 1r7mB1 LEU 312 HA -0.00 0.11 0.60 -0.75 4.35 4.30 1r7mB1 LEU 312 HB2 -0.01 0.06 0.14 -0.04 1.64 1.79 1r7mB1 LEU 312 HB3 -0.01 -0.20 0.22 -0.04 1.64 1.62 1r7mB1 LEU 312 HG -0.02 0.04 0.13 -0.04 1.64 1.75 1r7mB1 LEU 312 HD13 -0.02 -0.01 0.07 -0.04 0.93 0.93 1r7mB1 LEU 312 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 1r7mB1 GLY 313 H -0.00 0.01 0.14 -0.55 8.43 8.04 1r7mB1 GLY 313 HA2 0.01 0.21 0.51 -0.51 4.01 4.22 1r7mB1 GLY 313 HA3 0.00 -0.02 0.28 -0.51 4.01 3.76 1r7mB1 PRO 314 HA 0.02 0.10 0.41 -0.51 4.44 4.46 1r7mB1 PRO 314 HB2 0.01 -0.03 0.08 -0.04 2.28 2.30 1r7mB1 PRO 314 HB3 0.03 0.04 0.07 -0.04 2.02 2.12 1r7mB1 PRO 314 HG2 0.01 0.05 0.08 -0.04 2.03 2.13 1r7mB1 PRO 314 HG3 0.02 0.10 0.08 -0.04 2.03 2.19 1r7mB1 PRO 314 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 1r7mB1 PRO 314 HD3 0.01 0.21 0.22 -0.04 3.65 4.06 1r7mB1 ASN 315 H 0.01 0.10 -0.25 -0.55 8.53 7.84 1r7mB1 ASN 315 HA 0.00 0.21 0.70 -0.75 4.76 4.92 1r7mB1 ASN 315 HB2 0.00 -0.00 0.03 -0.04 2.88 2.87 1r7mB1 ASN 315 HB3 0.00 -0.02 0.12 -0.04 2.79 2.85 1r7mB1 ASN 315 HD21 -0.00 0.01 0.03 -0.04 7.03 7.02 1r7mB1 ASN 315 HD22 -0.00 -0.02 0.07 -0.04 7.74 7.75 1r7mB1 SER 316 H -0.00 0.47 -0.49 -0.55 8.46 7.89 1r7mB1 SER 316 HA -0.00 0.13 0.75 -0.75 4.49 4.61 1r7mB1 SER 316 HB2 -0.00 -0.00 0.10 -0.04 3.95 4.00 1r7mB1 SER 316 HB3 -0.00 0.05 0.09 -0.04 3.93 4.02 1r7mB1 LYS 317 H -0.00 0.19 0.19 -0.55 8.42 8.24 1r7mB1 LYS 317 HA 0.00 0.14 0.42 -0.75 4.32 4.13 1r7mB1 LYS 317 HB2 0.00 0.07 0.14 -0.04 1.87 2.05 1r7mB1 LYS 317 HB3 0.00 -0.06 0.19 -0.04 1.79 1.87 1r7mB1 LYS 317 HG2 0.00 0.04 -0.01 -0.04 1.46 1.45 1r7mB1 LYS 317 HG3 0.00 -0.01 -0.27 -0.04 1.46 1.15 1r7mB1 LYS 317 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 1r7mB1 LYS 317 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 1r7mB1 LYS 317 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1r7mB1 LYS 317 HE3 0.00 0.02 -0.02 -0.04 2.99 2.94 1r7mB1 LEU 318 H 0.00 0.12 0.01 -0.55 8.37 7.95 1r7mB1 LEU 318 HA 0.01 0.10 0.35 -0.75 4.35 4.06 1r7mB1 LEU 318 HB2 -0.00 -0.04 0.13 -0.04 1.64 1.69 1r7mB1 LEU 318 HB3 -0.00 0.08 -0.08 -0.04 1.64 1.59 1r7mB1 LEU 318 HG 0.00 0.00 0.04 -0.04 1.64 1.64 1r7mB1 LEU 318 HD13 -0.01 0.04 -0.00 -0.04 0.93 0.92 1r7mB1 LEU 318 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 1r7mB1 LEU 319 H -0.00 0.06 -0.49 -0.55 8.37 7.39 1r7mB1 LEU 319 HA 0.01 0.05 0.42 -0.75 4.35 4.08 1r7mB1 LEU 319 HB2 -0.01 -0.07 0.08 -0.04 1.64 1.59 1r7mB1 LEU 319 HB3 -0.02 0.15 0.06 -0.04 1.64 1.79 1r7mB1 LEU 319 HG -0.04 -0.00 -0.02 -0.04 1.64 1.54 1r7mB1 LEU 319 HD13 -0.01 0.05 -0.01 -0.04 0.93 0.92 1r7mB1 LEU 319 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 1r7mB1 LYS 320 H -0.00 0.50 -0.03 -0.55 8.42 8.33 1r7mB1 LYS 320 HA -0.02 0.01 0.41 -0.75 4.32 3.97 1r7mB1 LYS 320 HB2 -0.00 0.08 0.17 -0.04 1.87 2.08 1r7mB1 LYS 320 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.76 1r7mB1 LYS 320 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.42 1r7mB1 LYS 320 HG3 -0.01 0.27 0.06 -0.04 1.46 1.74 1r7mB1 LYS 320 HD2 -0.00 -0.03 -0.08 -0.04 1.69 1.53 1r7mB1 LYS 320 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1r7mB1 LYS 320 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1r7mB1 LYS 320 HE3 -0.00 -0.03 -0.15 -0.04 2.99 2.77 1r7mB1 GLU 321 H 0.02 0.42 -0.36 -0.55 8.60 8.14 1r7mB1 GLU 321 HA 0.01 0.05 0.44 -0.75 4.29 4.03 1r7mB1 GLU 321 HB2 0.04 0.13 0.12 -0.04 2.09 2.34 1r7mB1 GLU 321 HB3 0.02 -0.03 0.01 -0.04 1.99 1.95 1r7mB1 GLU 321 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.27 1r7mB1 GLU 321 HG3 0.01 0.21 -0.09 -0.04 2.34 2.44 1r7mB1 TYR 322 H 0.12 0.39 -0.17 -0.55 8.29 8.09 1r7mB1 TYR 322 HA -0.04 -0.00 0.40 -0.75 4.56 4.16 1r7mB1 TYR 322 HB2 -0.04 -0.07 0.05 -0.04 3.06 2.96 1r7mB1 TYR 322 HB3 -0.08 0.22 0.24 -0.04 2.98 3.31 1r7mB1 TYR 322 HD2 -0.12 0.03 -0.20 -0.04 7.15 6.82 1r7mB1 TYR 322 HE2 0.10 -0.00 -0.02 -0.04 6.85 6.88 1r7mB1 LYS 323 H -0.00 0.55 -0.06 -0.55 8.42 8.35 1r7mB1 LYS 323 HA -0.21 0.02 0.46 -0.75 4.32 3.84 1r7mB1 LYS 323 HB2 -0.04 0.06 0.13 -0.04 1.87 1.98 1r7mB1 LYS 323 HB3 0.10 -0.04 0.04 -0.04 1.79 1.85 1r7mB1 LYS 323 HG2 -0.63 -0.02 0.00 -0.04 1.46 0.78 1r7mB1 LYS 323 HG3 -0.23 0.04 -0.06 -0.04 1.46 1.17 1r7mB1 LYS 323 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1r7mB1 LYS 323 HD3 -0.92 -0.06 -0.04 -0.04 1.68 0.63 1r7mB1 LYS 323 HE2 -0.09 -0.03 -0.01 -0.04 2.99 2.82 1r7mB1 LYS 323 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.94 1r7mB1 SER 324 H -0.02 0.43 -0.29 -0.55 8.46 8.03 1r7mB1 SER 324 HA 0.05 0.03 0.43 -0.75 4.49 4.25 1r7mB1 SER 324 HB2 0.00 -0.08 0.13 -0.04 3.95 3.96 1r7mB1 SER 324 HB3 -0.00 0.00 0.15 -0.04 3.93 4.04 1r7mB1 GLN 325 H -0.12 0.31 -0.60 -0.55 8.47 7.51 1r7mB1 GLN 325 HA -0.05 0.04 0.56 -0.75 4.36 4.16 1r7mB1 GLN 325 HB2 -0.26 0.22 0.14 -0.04 2.15 2.20 1r7mB1 GLN 325 HB3 -0.12 -0.10 0.06 -0.04 2.02 1.82 1r7mB1 GLN 325 HG2 -0.04 -0.06 0.04 -0.04 2.40 2.30 1r7mB1 GLN 325 HG3 -0.05 0.23 0.07 -0.04 2.39 2.59 1r7mB1 GLN 325 HE21 0.06 0.31 0.07 -0.04 6.97 7.38 1r7mB1 GLN 325 HE22 -0.19 0.04 0.06 -0.04 7.69 7.55 1r7mB1 LEU 326 H -0.13 0.33 -0.16 -0.55 8.37 7.86 1r7mB1 LEU 326 HA -0.17 0.00 0.64 -0.75 4.35 4.07 1r7mB1 LEU 326 HB2 -0.24 0.14 0.14 -0.04 1.64 1.64 1r7mB1 LEU 326 HB3 -0.49 -0.11 -0.08 -0.04 1.64 0.91 1r7mB1 LEU 326 HG -1.08 -0.01 -0.04 -0.04 1.64 0.47 1r7mB1 LEU 326 HD13 -0.54 -0.01 -0.04 -0.04 0.93 0.30 1r7mB1 LEU 326 HD23 -0.71 -0.05 0.01 -0.04 0.89 0.10 1r7mB1 ILE 327 H 0.04 0.04 0.17 -0.55 8.25 7.94 1r7mB1 ILE 327 HA 0.21 0.28 1.02 -0.75 4.18 4.94 1r7mB1 ILE 327 HB 0.05 -0.07 0.16 -0.04 1.89 1.99 1r7mB1 ILE 327 HG12 0.03 -0.05 -0.02 -0.04 1.49 1.41 1r7mB1 ILE 327 HG13 0.06 0.06 -0.10 -0.04 1.21 1.20 1r7mB1 ILE 327 HG23 0.06 -0.01 -0.15 -0.04 0.93 0.79 1r7mB1 ILE 327 HD13 0.01 -0.07 -0.32 -0.04 0.88 0.46 1r7mB1 GLU 328 H 0.11 0.16 0.20 -0.55 8.60 8.53 1r7mB1 GLU 328 HA 0.04 0.10 0.82 -0.75 4.29 4.50 1r7mB1 GLU 328 HB2 0.03 0.06 -0.13 -0.04 2.09 2.01 1r7mB1 GLU 328 HB3 0.03 -0.04 0.01 -0.04 1.99 1.95 1r7mB1 GLU 328 HG2 -0.02 0.41 -0.06 -0.04 2.34 2.64 1r7mB1 GLU 328 HG3 -0.05 -0.08 0.15 -0.04 2.34 2.32 1r7mB1 LEU 329 H -0.12 0.17 0.14 -0.55 8.37 8.02 1r7mB1 LEU 329 HA 0.21 0.04 0.47 -0.75 4.35 4.32 1r7mB1 LEU 329 HB2 -0.04 0.03 0.03 -0.04 1.64 1.62 1r7mB1 LEU 329 HB3 -0.04 -0.05 0.01 -0.04 1.64 1.53 1r7mB1 LEU 329 HG -0.71 0.00 -0.08 -0.04 1.64 0.81 1r7mB1 LEU 329 HD13 -0.18 0.00 -0.10 -0.04 0.93 0.61 1r7mB1 LEU 329 HD23 -1.34 0.00 -0.08 -0.04 0.89 -0.57 1r7mB1 ASN 330 H 0.14 0.07 0.18 -0.55 8.53 8.37 1r7mB1 ASN 330 HA 0.04 0.23 0.61 -0.75 4.76 4.88 1r7mB1 ASN 330 HB2 0.03 -0.05 0.20 -0.04 2.88 3.03 1r7mB1 ASN 330 HB3 0.05 0.13 0.15 -0.04 2.79 3.08 1r7mB1 ASN 330 HD21 0.02 0.12 0.08 -0.04 7.03 7.22 1r7mB1 ASN 330 HD22 0.05 0.08 0.09 -0.04 7.74 7.92 1r7mB1 ILE 331 H 0.03 0.20 0.16 -0.55 8.25 8.09 1r7mB1 ILE 331 HA 0.07 0.13 0.36 -0.75 4.18 3.99 1r7mB1 ILE 331 HB 0.03 0.07 0.16 -0.04 1.89 2.10 1r7mB1 ILE 331 HG12 0.05 0.05 0.01 -0.04 1.49 1.57 1r7mB1 ILE 331 HG13 0.08 -0.05 -0.13 -0.04 1.21 1.08 1r7mB1 ILE 331 HG23 0.04 0.02 0.07 -0.04 0.93 1.01 1r7mB1 ILE 331 HD13 0.07 0.02 0.05 -0.04 0.88 0.97 1r7mB1 GLU 332 H 0.02 0.13 -0.07 -0.55 8.60 8.13 1r7mB1 GLU 332 HA 0.01 0.06 0.35 -0.75 4.29 3.96 1r7mB1 GLU 332 HB2 -0.04 -0.00 0.07 -0.04 2.09 2.08 1r7mB1 GLU 332 HB3 -0.05 0.07 -0.01 -0.04 1.99 1.96 1r7mB1 GLU 332 HG2 0.03 0.09 0.03 -0.04 2.34 2.45 1r7mB1 GLU 332 HG3 0.06 0.02 0.04 -0.04 2.34 2.41 1r7mB1 GLN 333 H -0.04 0.08 -0.31 -0.55 8.47 7.66 1r7mB1 GLN 333 HA -0.40 0.09 0.36 -0.75 4.36 3.65 1r7mB1 GLN 333 HB2 0.00 0.04 0.06 -0.04 2.15 2.20 1r7mB1 GLN 333 HB3 -0.13 0.03 0.01 -0.04 2.02 1.89 1r7mB1 GLN 333 HG2 -0.33 0.21 -0.01 -0.04 2.40 2.23 1r7mB1 GLN 333 HG3 -0.05 -0.15 0.07 -0.04 2.39 2.22 1r7mB1 GLN 333 HE21 0.54 -0.07 0.06 -0.04 6.97 7.45 1r7mB1 GLN 333 HE22 0.09 0.56 0.28 -0.04 7.69 8.57 1r7mB1 PHE 334 H 0.15 0.43 -0.24 -0.55 8.34 8.13 1r7mB1 PHE 334 HA -0.00 0.02 0.36 -0.75 4.62 4.25 1r7mB1 PHE 334 HB2 -0.03 0.03 -0.00 -0.04 3.15 3.11 1r7mB1 PHE 334 HB3 -0.00 0.07 0.13 -0.04 3.06 3.22 1r7mB1 PHE 334 HD2 -0.01 -0.03 -0.09 -0.04 7.28 7.10 1r7mB1 PHE 334 HE2 0.01 0.06 -0.15 -0.04 7.38 7.27 1r7mB1 PHE 334 HZ -0.36 0.06 -0.06 -0.04 7.32 6.92 1r7mB1 GLU 335 H 0.13 0.56 0.00 -0.55 8.60 8.75 1r7mB1 GLU 335 HA -0.06 0.11 0.45 -0.75 4.29 4.04 1r7mB1 GLU 335 HB2 0.01 0.03 0.10 -0.04 2.09 2.18 1r7mB1 GLU 335 HB3 0.02 -0.17 0.03 -0.04 1.99 1.84 1r7mB1 GLU 335 HG2 0.24 0.07 0.07 -0.04 2.34 2.67 1r7mB1 GLU 335 HG3 0.18 0.28 0.13 -0.04 2.34 2.89 1r7mB1 ALA 336 H -0.14 0.66 -0.09 -0.55 8.40 8.28 1r7mB1 ALA 336 HA -0.30 0.03 0.36 -0.75 4.34 3.67 1r7mB1 ALA 336 HB3 -0.67 0.02 0.04 -0.04 1.41 0.76 1r7mB1 GLY 337 H -0.05 0.47 -0.41 -0.55 8.43 7.89 1r7mB1 GLY 337 HA2 0.10 -0.08 0.27 -0.51 4.01 3.80 1r7mB1 GLY 337 HA3 -0.02 0.13 0.29 -0.51 4.01 3.90 1r7mB1 ILE 338 H -0.20 0.44 -0.27 -0.55 8.25 7.67 1r7mB1 ILE 338 HA 0.04 0.01 0.29 -0.75 4.18 3.77 1r7mB1 ILE 338 HB -0.03 0.07 0.09 -0.04 1.89 1.99 1r7mB1 ILE 338 HG12 -0.52 0.21 0.09 -0.04 1.49 1.22 1r7mB1 ILE 338 HG13 -0.13 0.09 -0.05 -0.04 1.21 1.08 1r7mB1 ILE 338 HG23 0.06 -0.02 -0.23 -0.04 0.93 0.70 1r7mB1 ILE 338 HD13 -0.38 -0.02 -0.06 -0.04 0.88 0.38 1r7mB1 GLY 339 H 0.03 0.36 -0.16 -0.55 8.43 8.11 1r7mB1 GLY 339 HA2 0.07 0.02 0.40 -0.51 4.01 3.99 1r7mB1 GLY 339 HA3 0.24 0.09 0.36 -0.51 4.01 4.19 1r7mB1 LEU 340 H 0.13 0.57 -0.10 -0.55 8.37 8.42 1r7mB1 LEU 340 HA 0.34 -0.00 0.36 -0.75 4.35 4.29 1r7mB1 LEU 340 HB2 0.17 0.10 0.02 -0.04 1.64 1.89 1r7mB1 LEU 340 HB3 0.34 -0.07 -0.05 -0.04 1.64 1.81 1r7mB1 LEU 340 HG 0.31 0.06 -0.07 -0.04 1.64 1.90 1r7mB1 LEU 340 HD13 0.36 -0.01 -0.18 -0.04 0.93 1.05 1r7mB1 LEU 340 HD23 0.70 -0.00 -0.08 -0.04 0.89 1.47 1r7mB1 ILE 341 H -0.11 0.61 -0.23 -0.55 8.25 7.96 1r7mB1 ILE 341 HA -0.21 0.06 0.31 -0.75 4.18 3.58 1r7mB1 ILE 341 HB -0.69 0.13 0.01 -0.04 1.89 1.30 1r7mB1 ILE 341 HG12 -0.29 -0.09 -0.17 -0.04 1.49 0.90 1r7mB1 ILE 341 HG13 -0.20 0.04 -0.08 -0.04 1.21 0.93 1r7mB1 ILE 341 HG23 -1.13 -0.01 -0.16 -0.04 0.93 -0.41 1r7mB1 ILE 341 HD13 -0.24 -0.02 -0.15 -0.04 0.88 0.43 1r7mB1 LEU 342 H -0.20 0.31 -0.34 -0.55 8.37 7.60 1r7mB1 LEU 342 HA -0.04 0.02 0.44 -0.75 4.35 4.01 1r7mB1 LEU 342 HB2 -0.56 0.12 0.14 -0.04 1.64 1.30 1r7mB1 LEU 342 HB3 -1.15 -0.08 -0.02 -0.04 1.64 0.35 1r7mB1 LEU 342 HG -0.05 0.08 -0.02 -0.04 1.64 1.61 1r7mB1 LEU 342 HD13 -0.99 -0.04 -0.12 -0.04 0.93 -0.26 1r7mB1 LEU 342 HD23 -0.22 -0.03 -0.04 -0.04 0.89 0.56 1r7mB1 GLY 343 H 0.03 0.09 -0.61 -0.55 8.43 7.40 1r7mB1 GLY 343 HA2 0.26 0.14 0.76 -0.51 4.01 4.66 1r7mB1 GLY 343 HA3 0.32 -0.10 0.39 -0.51 4.01 4.12 1r7mB1 ASP 344 H 0.30 0.02 0.21 -0.55 8.40 8.39 1r7mB1 ASP 344 HA 0.04 0.24 0.92 -0.75 4.63 5.08 1r7mB1 ASP 344 HB2 0.59 -0.08 0.10 -0.04 2.71 3.28 1r7mB1 ASP 344 HB3 -0.11 0.01 0.16 -0.04 2.70 2.73 1r7mB1 ALA 345 H 0.09 0.57 0.14 -0.55 8.40 8.65 1r7mB1 ALA 345 HA -0.21 0.14 0.69 -0.75 4.34 4.21 1r7mB1 ALA 345 HB3 -0.03 -0.06 -0.19 -0.04 1.41 1.10 1r7mB1 TYR 346 H -0.28 0.25 0.18 -0.55 8.29 7.89 1r7mB1 TYR 346 HA -0.19 0.16 0.80 -0.75 4.56 4.58 1r7mB1 TYR 346 HB2 -0.17 0.14 -0.16 -0.04 3.06 2.84 1r7mB1 TYR 346 HB3 -0.24 0.02 0.11 -0.04 2.98 2.83 1r7mB1 TYR 346 HD2 -0.13 0.01 -0.03 -0.04 7.15 6.96 1r7mB1 TYR 346 HE2 -0.06 -0.02 -0.09 -0.04 6.85 6.64 1r7mB1 ILE 347 H -0.26 0.25 0.13 -0.55 8.25 7.83 1r7mB1 ILE 347 HA -0.45 0.31 1.10 -0.75 4.18 4.39 1r7mB1 ILE 347 HB -0.29 -0.02 -0.05 -0.04 1.89 1.49 1r7mB1 ILE 347 HG12 -0.17 -0.05 -0.15 -0.04 1.49 1.07 1r7mB1 ILE 347 HG13 -0.24 0.21 -0.03 -0.04 1.21 1.12 1r7mB1 ILE 347 HG23 -0.23 -0.00 0.00 -0.04 0.93 0.66 1r7mB1 ILE 347 HD13 -0.14 -0.02 -0.08 -0.04 0.88 0.60 1r7mB1 ARG 348 H -0.31 0.52 0.34 -0.55 8.46 8.45 1r7mB1 ARG 348 HA -0.08 0.17 0.90 -0.75 4.34 4.58 1r7mB1 ARG 348 HB2 -0.16 0.03 0.03 -0.04 1.90 1.76 1r7mB1 ARG 348 HB3 -1.04 0.05 -0.26 -0.04 1.80 0.51 1r7mB1 ARG 348 HG2 -0.37 0.03 -0.04 -0.04 1.67 1.25 1r7mB1 ARG 348 HG3 -0.19 -0.08 -0.42 -0.04 1.67 0.94 1r7mB1 ARG 348 HD2 -0.04 0.04 -0.14 -0.04 3.22 3.04 1r7mB1 ARG 348 HD3 -0.08 -0.02 -0.15 -0.04 3.22 2.93 1r7mB1 SER 349 H -0.13 0.29 0.21 -0.55 8.46 8.29 1r7mB1 SER 349 HA -0.41 0.21 0.96 -0.75 4.49 4.49 1r7mB1 SER 349 HB2 -2.11 0.14 -0.07 -0.04 3.95 1.87 1r7mB1 SER 349 HB3 -0.47 0.01 0.05 -0.04 3.93 3.48 1r7mB1 ARG 350 H -0.18 0.07 0.19 -0.55 8.46 8.00 1r7mB1 ARG 350 HA -0.07 0.27 0.92 -0.75 4.34 4.71 1r7mB1 ARG 350 HB2 -0.06 -0.00 -0.02 -0.04 1.90 1.78 1r7mB1 ARG 350 HB3 -0.04 0.06 0.09 -0.04 1.80 1.86 1r7mB1 ARG 350 HG2 -0.08 -0.09 -0.46 -0.04 1.67 1.00 1r7mB1 ARG 350 HG3 -0.05 0.02 -0.11 -0.04 1.67 1.50 1r7mB1 ARG 350 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 1r7mB1 ARG 350 HD3 -0.02 0.05 -0.08 -0.04 3.22 3.13 1r7mB1 ASP 351 H -0.15 -0.06 0.12 -0.55 8.40 7.77 1r7mB1 ASP 351 HA -0.05 0.33 0.86 -0.75 4.63 5.01 1r7mB1 ASP 351 HB2 -0.05 0.08 0.20 -0.04 2.71 2.91 1r7mB1 ASP 351 HB3 -0.05 0.09 0.04 -0.04 2.70 2.74 1r7mB1 GLU 352 H -0.09 0.13 -0.45 -0.55 8.60 7.64 1r7mB1 GLU 352 HA -0.05 0.06 0.21 -0.75 4.29 3.75 1r7mB1 GLU 352 HB2 -0.02 0.15 0.14 -0.04 2.09 2.31 1r7mB1 GLU 352 HB3 -0.02 0.03 0.11 -0.04 1.99 2.08 1r7mB1 GLU 352 HG2 -0.02 0.04 -0.07 -0.04 2.34 2.25 1r7mB1 GLU 352 HG3 -0.03 0.00 -0.17 -0.04 2.34 2.10 1r7mB1 GLY 353 H -0.23 -0.03 -0.16 -0.55 8.43 7.46 1r7mB1 GLY 353 HA2 -0.04 0.01 0.20 -0.51 4.01 3.68 1r7mB1 GLY 353 HA3 0.04 0.25 0.60 -0.51 4.01 4.38 1r7mB1 LYS 354 H -0.07 0.20 -0.46 -0.55 8.42 7.54 1r7mB1 LYS 354 HA 0.01 0.12 0.39 -0.75 4.32 4.09 1r7mB1 LYS 354 HB2 -0.05 -0.14 0.07 -0.04 1.87 1.71 1r7mB1 LYS 354 HB3 -0.02 0.00 -0.01 -0.04 1.79 1.73 1r7mB1 LYS 354 HG2 -0.01 0.01 0.00 -0.04 1.46 1.42 1r7mB1 LYS 354 HG3 -0.03 0.28 0.04 -0.04 1.46 1.71 1r7mB1 LYS 354 HD2 -0.02 -0.06 0.03 -0.04 1.69 1.60 1r7mB1 LYS 354 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 1r7mB1 LYS 354 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 1r7mB1 LYS 354 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1r7mB1 THR 355 H -0.13 -0.02 -0.07 -0.55 8.28 7.51 1r7mB1 THR 355 HA 0.08 0.25 0.66 -0.75 4.39 4.63 1r7mB1 THR 355 HB 0.07 -0.03 -0.27 -0.04 4.32 4.05 1r7mB1 THR 355 HG23 -0.00 0.01 -0.29 -0.04 1.22 0.90 1r7mB1 TYR 356 H 0.22 0.36 0.10 -0.55 8.29 8.41 1r7mB1 TYR 356 HA -0.07 0.28 0.92 -0.75 4.56 4.93 1r7mB1 TYR 356 HB2 0.05 -0.11 -0.22 -0.04 3.06 2.74 1r7mB1 TYR 356 HB3 -0.11 0.07 -0.10 -0.04 2.98 2.80 1r7mB1 TYR 356 HD2 -0.07 -0.00 -0.44 -0.04 7.15 6.60 1r7mB1 TYR 356 HE2 -0.04 0.09 -0.16 -0.04 6.85 6.70 1r7mB1 CYS 357 H -0.13 0.54 0.35 -0.55 8.50 8.71 1r7mB1 CYS 357 HA -0.62 0.21 0.75 -0.75 4.58 4.17 1r7mB1 CYS 357 HB2 -0.23 0.34 -0.15 -0.04 2.97 2.89 1r7mB1 CYS 357 HB3 -0.10 -0.16 -0.27 -0.04 2.97 2.40 1r7mB1 MET 358 H -0.69 0.19 0.19 -0.55 8.47 7.61 1r7mB1 MET 358 HA -0.57 0.34 1.13 -0.75 4.52 4.67 1r7mB1 MET 358 HB2 -0.77 -0.05 0.08 -0.04 2.15 1.37 1r7mB1 MET 358 HB3 -1.00 0.05 -0.08 -0.04 2.03 0.96 1r7mB1 MET 358 HG2 -0.43 0.04 -0.13 -0.04 2.63 2.07 1r7mB1 MET 358 HG3 -0.73 -0.09 -0.27 -0.04 2.56 1.43 1r7mB1 MET 358 HE3 -0.12 0.01 -0.12 -0.04 2.10 1.83 1r7mB1 GLN 359 H -0.50 0.71 0.36 -0.55 8.47 8.50 1r7mB1 GLN 359 HA -0.29 0.18 1.10 -0.75 4.36 4.59 1r7mB1 GLN 359 HB2 0.04 0.01 0.13 -0.04 2.15 2.29 1r7mB1 GLN 359 HB3 -0.06 0.05 0.04 -0.04 2.02 2.02 1r7mB1 GLN 359 HG2 -0.10 0.04 -0.07 -0.04 2.40 2.23 1r7mB1 GLN 359 HG3 -0.17 -0.06 -0.20 -0.04 2.39 1.92 1r7mB1 GLN 359 HE21 0.07 -0.02 -0.07 -0.04 6.97 6.92 1r7mB1 GLN 359 HE22 0.09 0.04 -0.06 -0.04 7.69 7.72 1r7mB1 PHE 360 H -0.04 0.74 0.34 -0.55 8.34 8.83 1r7mB1 PHE 360 HA -0.42 0.21 1.02 -0.75 4.62 4.68 1r7mB1 PHE 360 HB2 0.03 -0.03 -0.06 -0.04 3.15 3.04 1r7mB1 PHE 360 HB3 -0.26 -0.01 -0.08 -0.04 3.06 2.68 1r7mB1 PHE 360 HD2 -0.06 0.02 -0.24 -0.04 7.28 6.96 1r7mB1 PHE 360 HE2 -0.10 -0.00 -0.19 -0.04 7.38 7.04 1r7mB1 PHE 360 HZ -0.70 -0.02 -0.16 -0.04 7.32 6.41 1r7mB1 GLU 361 H -0.76 0.29 0.09 -0.55 8.60 7.67 1r7mB1 GLU 361 HA 0.05 0.31 0.76 -0.75 4.29 4.66 1r7mB1 GLU 361 HB2 -0.06 0.03 -0.10 -0.04 2.09 1.92 1r7mB1 GLU 361 HB3 -0.16 0.01 0.04 -0.04 1.99 1.84 1r7mB1 GLU 361 HG2 -0.01 -0.05 -0.22 -0.04 2.34 2.01 1r7mB1 GLU 361 HG3 0.06 0.15 -0.02 -0.04 2.34 2.48 1r7mB1 TRP 362 H 0.35 0.51 0.27 -0.55 7.97 8.56 1r7mB1 TRP 362 HA 0.15 0.21 0.81 -0.75 4.62 5.04 1r7mB1 TRP 362 HB2 0.20 -0.02 -0.09 -0.04 3.23 3.29 1r7mB1 TRP 362 HB3 0.22 -0.15 0.05 -0.04 3.23 3.31 1r7mB1 TRP 362 HD1 0.19 0.01 0.13 -0.04 7.22 7.51 1r7mB1 TRP 362 HE1 0.31 0.04 0.02 -0.04 10.20 10.54 1r7mB1 TRP 362 HE3 0.08 -0.03 -0.20 -0.04 7.59 7.40 1r7mB1 TRP 362 HZ2 0.34 -0.02 -0.09 -0.04 7.44 7.63 1r7mB1 TRP 362 HZ3 -0.28 0.01 -0.14 -0.04 7.13 6.68 1r7mB1 TRP 362 HH2 0.06 -0.02 -0.12 -0.04 7.19 7.07 1r7mB1 LYS 363 H 0.37 0.18 0.20 -0.55 8.42 8.62 1r7mB1 LYS 363 HA 0.25 0.16 0.77 -0.75 4.32 4.75 1r7mB1 LYS 363 HB2 0.14 0.05 0.16 -0.04 1.87 2.18 1r7mB1 LYS 363 HB3 0.17 -0.03 0.19 -0.04 1.79 2.08 1r7mB1 LYS 363 HG2 0.14 -0.08 -0.13 -0.04 1.46 1.34 1r7mB1 LYS 363 HG3 0.10 0.19 0.16 -0.04 1.46 1.87 1r7mB1 LYS 363 HD2 0.06 0.02 0.05 -0.04 1.69 1.78 1r7mB1 LYS 363 HD3 0.05 -0.02 0.01 -0.04 1.68 1.68 1r7mB1 LYS 363 HE2 0.04 -0.04 0.03 -0.04 2.99 2.98 1r7mB1 LYS 363 HE3 0.03 0.03 0.07 -0.04 2.99 3.09 1r7mB1 ASN 364 H 0.26 0.10 0.08 -0.55 8.53 8.42 1r7mB1 ASN 364 HA 0.12 0.09 0.53 -0.75 4.76 4.74 1r7mB1 ASN 364 HB2 0.08 0.13 0.16 -0.04 2.88 3.21 1r7mB1 ASN 364 HB3 0.07 0.02 0.20 -0.04 2.79 3.04 1r7mB1 ASN 364 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 1r7mB1 ASN 364 HD22 0.05 0.15 0.09 -0.04 7.74 7.99 1r7mB1 LYS 365 H 0.06 0.26 0.22 -0.55 8.42 8.41 1r7mB1 LYS 365 HA -0.19 0.12 0.29 -0.75 4.32 3.80 1r7mB1 LYS 365 HB2 -0.85 0.12 0.06 -0.04 1.87 1.16 1r7mB1 LYS 365 HB3 -0.25 -0.02 0.10 -0.04 1.79 1.58 1r7mB1 LYS 365 HG2 -0.44 -0.01 -0.23 -0.04 1.46 0.73 1r7mB1 LYS 365 HG3 -0.69 -0.06 0.00 -0.04 1.46 0.67 1r7mB1 LYS 365 HD2 -3.38 0.04 -0.05 -0.04 1.69 -1.74 1r7mB1 LYS 365 HD3 -0.87 0.01 -0.03 -0.04 1.68 0.74 1r7mB1 LYS 365 HE2 -0.48 -0.04 -0.05 -0.04 2.99 2.39 1r7mB1 LYS 365 HE3 -0.82 0.02 -0.04 -0.04 2.99 2.11 1r7mB1 ALA 366 H -0.05 0.13 -0.08 -0.55 8.40 7.85 1r7mB1 ALA 366 HA -0.08 0.10 0.37 -0.75 4.34 3.99 1r7mB1 ALA 366 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 1r7mB1 TYR 367 H 0.02 0.13 -0.37 -0.55 8.29 7.52 1r7mB1 TYR 367 HA -0.22 0.07 0.38 -0.75 4.56 4.03 1r7mB1 TYR 367 HB2 -0.28 -0.01 0.03 -0.04 3.06 2.76 1r7mB1 TYR 367 HB3 -0.44 0.12 0.05 -0.04 2.98 2.67 1r7mB1 TYR 367 HD2 -1.14 -0.04 -0.04 -0.04 7.15 5.89 1r7mB1 TYR 367 HE2 -0.55 0.02 -0.09 -0.04 6.85 6.19 1r7mB1 MET 368 H -0.07 0.35 -0.22 -0.55 8.47 7.98 1r7mB1 MET 368 HA -0.10 0.01 0.25 -0.75 4.52 3.92 1r7mB1 MET 368 HB2 0.36 -0.00 -0.06 -0.04 2.15 2.41 1r7mB1 MET 368 HB3 -0.03 0.09 0.10 -0.04 2.03 2.15 1r7mB1 MET 368 HG2 0.18 0.00 -0.21 -0.04 2.63 2.56 1r7mB1 MET 368 HG3 0.03 0.02 -0.47 -0.04 2.56 2.10 1r7mB1 MET 368 HE3 0.40 -0.01 -0.45 -0.04 2.10 2.00 1r7mB1 ASP 369 H -0.12 0.71 -0.13 -0.55 8.40 8.31 1r7mB1 ASP 369 HA -0.07 0.04 0.42 -0.75 4.63 4.27 1r7mB1 ASP 369 HB2 -0.08 0.06 0.13 -0.04 2.71 2.78 1r7mB1 ASP 369 HB3 -0.06 -0.03 -0.02 -0.04 2.70 2.56 1r7mB1 HIS 370 H -0.01 0.56 -0.21 -0.55 8.41 8.20 1r7mB1 HIS 370 HA -0.05 -0.02 0.34 -0.75 4.63 4.15 1r7mB1 HIS 370 HB2 -0.06 0.06 0.15 -0.04 3.26 3.37 1r7mB1 HIS 370 HB3 -0.19 0.17 0.18 -0.04 3.20 3.32 1r7mB1 HIS 370 HD2 0.04 -0.00 -0.13 -0.04 6.97 6.83 1r7mB1 HIS 370 HE1 0.03 0.02 -0.02 -0.04 7.75 7.74 1r7mB1 VAL 371 H -0.24 0.51 -0.26 -0.55 8.24 7.70 1r7mB1 VAL 371 HA -0.07 0.02 0.41 -0.75 4.13 3.73 1r7mB1 VAL 371 HB -0.32 0.10 0.03 -0.04 2.12 1.88 1r7mB1 VAL 371 HG13 -0.39 -0.02 -0.22 -0.04 0.97 0.30 1r7mB1 VAL 371 HG23 -0.51 0.03 -0.07 -0.04 0.95 0.36 1r7mB1 CYS 372 H -0.11 0.57 -0.13 -0.55 8.50 8.29 1r7mB1 CYS 372 HA 0.01 -0.01 0.26 -0.75 4.58 4.08 1r7mB1 CYS 372 HB2 -0.02 0.08 0.12 -0.04 2.97 3.11 1r7mB1 CYS 372 HB3 0.04 0.02 -0.06 -0.04 2.97 2.93 1r7mB1 LEU 373 H -0.06 0.53 -0.31 -0.55 8.37 7.99 1r7mB1 LEU 373 HA -0.00 0.02 0.40 -0.75 4.35 4.01 1r7mB1 LEU 373 HB2 -0.05 0.07 0.07 -0.04 1.64 1.68 1r7mB1 LEU 373 HB3 -0.13 0.11 0.09 -0.04 1.64 1.67 1r7mB1 LEU 373 HG -0.05 -0.04 -0.10 -0.04 1.64 1.41 1r7mB1 LEU 373 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.89 1r7mB1 LEU 373 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.77 1r7mB1 LEU 374 H -0.12 0.44 -0.16 -0.55 8.37 7.99 1r7mB1 LEU 374 HA -0.14 -0.03 0.38 -0.75 4.35 3.81 1r7mB1 LEU 374 HB2 -0.19 0.08 0.14 -0.04 1.64 1.63 1r7mB1 LEU 374 HB3 -0.16 0.20 0.14 -0.04 1.64 1.78 1r7mB1 LEU 374 HG -0.68 -0.07 -0.19 -0.04 1.64 0.66 1r7mB1 LEU 374 HD13 -0.16 -0.03 -0.03 -0.04 0.93 0.67 1r7mB1 LEU 374 HD23 -0.29 0.01 -0.06 -0.04 0.89 0.50 1r7mB1 TYR 375 H 0.16 0.51 -0.44 -0.55 8.29 7.97 1r7mB1 TYR 375 HA 0.33 0.06 0.77 -0.75 4.56 4.96 1r7mB1 TYR 375 HB2 0.14 0.12 0.01 -0.04 3.06 3.30 1r7mB1 TYR 375 HB3 0.37 -0.12 0.12 -0.04 2.98 3.31 1r7mB1 TYR 375 HD2 -0.02 0.13 -0.05 -0.04 7.15 7.17 1r7mB1 TYR 375 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.72 1r7mB1 ASP 376 H 0.09 0.60 -0.50 -0.55 8.40 8.04 1r7mB1 ASP 376 HA 0.09 0.18 0.40 -0.75 4.63 4.54 1r7mB1 ASP 376 HB2 0.02 0.38 0.27 -0.04 2.71 3.34 1r7mB1 ASP 376 HB3 0.02 -0.17 0.12 -0.04 2.70 2.64 1r7mB1 GLN 377 H -0.03 0.09 -0.13 -0.55 8.47 7.86 1r7mB1 GLN 377 HA 0.02 0.07 0.39 -0.75 4.36 4.09 1r7mB1 GLN 377 HB2 -0.62 0.02 0.01 -0.04 2.15 1.52 1r7mB1 GLN 377 HB3 -0.18 -0.01 0.10 -0.04 2.02 1.88 1r7mB1 GLN 377 HG2 -0.14 0.01 0.05 -0.04 2.40 2.27 1r7mB1 GLN 377 HG3 -0.33 -0.02 -0.06 -0.04 2.39 1.94 1r7mB1 GLN 377 HE21 -0.03 0.00 0.03 -0.04 6.97 6.93 1r7mB1 GLN 377 HE22 -0.01 0.00 0.04 -0.04 7.69 7.68 1r7mB1 TRP 378 H 0.23 0.63 -0.38 -0.55 7.97 7.91 1r7mB1 TRP 378 HA -0.38 0.17 0.95 -0.75 4.62 4.60 1r7mB1 TRP 378 HB2 0.10 0.08 0.05 -0.04 3.23 3.42 1r7mB1 TRP 378 HB3 -0.26 -0.07 0.16 -0.04 3.23 3.02 1r7mB1 TRP 378 HD1 0.22 0.04 -0.01 -0.04 7.22 7.43 1r7mB1 TRP 378 HE1 -0.01 -0.07 -0.01 -0.04 10.20 10.06 1r7mB1 TRP 378 HE3 0.05 0.04 -0.03 -0.04 7.59 7.61 1r7mB1 TRP 378 HZ2 -0.17 0.06 -0.28 -0.04 7.44 7.00 1r7mB1 TRP 378 HZ3 -0.95 0.03 -0.12 -0.04 7.13 6.06 1r7mB1 TRP 378 HH2 -0.42 -0.02 -0.41 -0.04 7.19 6.30 1r7mB1 VAL 379 H 0.19 0.47 -0.02 -0.55 8.24 8.33 1r7mB1 VAL 379 HA 0.11 0.11 1.00 -0.75 4.13 4.60 1r7mB1 VAL 379 HB 0.14 0.10 0.10 -0.04 2.12 2.42 1r7mB1 VAL 379 HG13 0.12 0.02 -0.04 -0.04 0.97 1.03 1r7mB1 VAL 379 HG23 0.20 -0.01 -0.20 -0.04 0.95 0.91 1r7mB1 LEU 380 H 0.19 0.12 0.15 -0.55 8.37 8.28 1r7mB1 LEU 380 HA 0.11 0.12 0.51 -0.75 4.35 4.34 1r7mB1 LEU 380 HB2 0.21 -0.03 0.10 -0.04 1.64 1.88 1r7mB1 LEU 380 HB3 0.10 0.03 -0.10 -0.04 1.64 1.63 1r7mB1 LEU 380 HG 0.04 -0.06 -0.07 -0.04 1.64 1.52 1r7mB1 LEU 380 HD13 0.38 0.02 -0.16 -0.04 0.93 1.12 1r7mB1 LEU 380 HD23 0.17 -0.01 -0.07 -0.04 0.89 0.94 1r7mB1 SER 381 H 0.11 0.06 0.02 -0.55 8.46 8.10 1r7mB1 SER 381 HA 0.07 0.27 1.04 -0.75 4.49 5.11 1r7mB1 SER 381 HB2 0.10 -0.02 0.02 -0.04 3.95 4.01 1r7mB1 SER 381 HB3 0.09 0.05 0.10 -0.04 3.93 4.12 1r7mB1 PRO 382 HA 0.06 0.07 0.43 -0.51 4.44 4.49 1r7mB1 PRO 382 HB2 0.11 0.06 -0.02 -0.04 2.28 2.39 1r7mB1 PRO 382 HB3 0.05 -0.01 0.11 -0.04 2.02 2.13 1r7mB1 PRO 382 HG2 0.06 0.01 0.07 -0.04 2.03 2.13 1r7mB1 PRO 382 HG3 0.05 0.04 0.04 -0.04 2.03 2.12 1r7mB1 PRO 382 HD2 0.09 0.07 0.17 -0.04 3.68 3.97 1r7mB1 PRO 382 HD3 0.06 0.19 0.23 -0.04 3.65 4.09 1r7mB1 PRO 383 HA 0.23 0.18 0.59 -0.51 4.44 4.93 1r7mB1 PRO 383 HB2 0.15 -0.06 -0.06 -0.04 2.28 2.27 1r7mB1 PRO 383 HB3 0.23 0.04 -0.08 -0.04 2.02 2.16 1r7mB1 PRO 383 HG2 -0.10 -0.04 -0.06 -0.04 2.03 1.79 1r7mB1 PRO 383 HG3 0.05 0.07 -0.06 -0.04 2.03 2.05 1r7mB1 PRO 383 HD2 -0.02 0.06 0.16 -0.04 3.68 3.84 1r7mB1 PRO 383 HD3 0.02 0.11 0.19 -0.04 3.65 3.93 1r7mB1 HIS 384 H 0.35 0.54 0.32 -0.55 8.41 9.08 1r7mB1 HIS 384 HA 0.23 0.12 0.81 -0.75 4.63 5.05 1r7mB1 HIS 384 HB2 0.11 0.04 0.03 -0.04 3.26 3.41 1r7mB1 HIS 384 HB3 0.10 -0.05 0.09 -0.04 3.20 3.30 1r7mB1 HIS 384 HD2 0.00 -0.08 -0.20 -0.04 6.97 6.64 1r7mB1 HIS 384 HE1 -0.00 -0.05 0.03 -0.04 7.75 7.69 1r7mB1 LYS 385 H -0.36 0.14 0.17 -0.55 8.42 7.82 1r7mB1 LYS 385 HA -1.33 0.12 0.65 -0.75 4.32 3.01 1r7mB1 LYS 385 HB2 -1.31 0.01 0.12 -0.04 1.87 0.64 1r7mB1 LYS 385 HB3 -0.59 -0.03 0.16 -0.04 1.79 1.30 1r7mB1 LYS 385 HG2 -0.62 -0.03 -0.23 -0.04 1.46 0.55 1r7mB1 LYS 385 HG3 -1.45 0.05 0.00 -0.04 1.46 0.02 1r7mB1 LYS 385 HD2 -0.38 -0.00 -0.01 -0.04 1.69 1.25 1r7mB1 LYS 385 HD3 -0.27 -0.01 -0.01 -0.04 1.68 1.34 1r7mB1 LYS 385 HE2 -0.24 -0.01 -0.07 -0.04 2.99 2.63 1r7mB1 LYS 385 HE3 -0.22 -0.00 -0.04 -0.04 2.99 2.69 1r7mB1 LYS 386 H -0.54 0.84 0.43 -0.55 8.42 8.60 1r7mB1 LYS 386 HA -0.21 0.15 0.94 -0.75 4.32 4.45 1r7mB1 LYS 386 HB2 -0.11 -0.05 0.06 -0.04 1.87 1.72 1r7mB1 LYS 386 HB3 -0.06 -0.01 -0.06 -0.04 1.79 1.62 1r7mB1 LYS 386 HG2 0.07 0.02 -0.21 -0.04 1.46 1.31 1r7mB1 LYS 386 HG3 -0.05 0.10 -0.12 -0.04 1.46 1.34 1r7mB1 LYS 386 HD2 0.07 -0.03 -0.12 -0.04 1.69 1.57 1r7mB1 LYS 386 HD3 0.01 -0.02 -0.21 -0.04 1.68 1.42 1r7mB1 LYS 386 HE2 0.01 -0.00 -0.11 -0.04 2.99 2.84 1r7mB1 LYS 386 HE3 0.06 0.00 -0.09 -0.04 2.99 2.92 1r7mB1 GLU 387 H -0.14 0.22 0.11 -0.55 8.60 8.24 1r7mB1 GLU 387 HA -0.13 0.26 1.01 -0.75 4.29 4.68 1r7mB1 GLU 387 HB2 -0.09 -0.01 0.14 -0.04 2.09 2.08 1r7mB1 GLU 387 HB3 -0.09 0.01 -0.03 -0.04 1.99 1.84 1r7mB1 GLU 387 HG2 -0.19 0.01 -0.15 -0.04 2.34 1.97 1r7mB1 GLU 387 HG3 -0.21 0.00 -0.15 -0.04 2.34 1.94 1r7mB1 ARG 388 H -0.06 0.60 0.29 -0.55 8.46 8.74 1r7mB1 ARG 388 HA -0.03 0.20 0.94 -0.75 4.34 4.69 1r7mB1 ARG 388 HB2 -0.03 -0.01 -0.05 -0.04 1.90 1.76 1r7mB1 ARG 388 HB3 -0.02 -0.00 0.04 -0.04 1.80 1.77 1r7mB1 ARG 388 HG2 -0.03 0.05 -0.24 -0.04 1.67 1.41 1r7mB1 ARG 388 HG3 -0.05 -0.00 -0.39 -0.04 1.67 1.18 1r7mB1 ARG 388 HD2 -0.02 -0.00 -0.13 -0.04 3.22 3.03 1r7mB1 ARG 388 HD3 -0.03 0.00 -0.12 -0.04 3.22 3.04 1r7mB1 VAL 389 H -0.02 0.25 0.15 -0.55 8.24 8.07 1r7mB1 VAL 389 HA -0.03 0.47 1.00 -0.75 4.13 4.82 1r7mB1 VAL 389 HB -0.02 -0.03 0.09 -0.04 2.12 2.12 1r7mB1 VAL 389 HG13 -0.02 0.05 -0.25 -0.04 0.97 0.70 1r7mB1 VAL 389 HG23 -0.02 -0.01 -0.25 -0.04 0.95 0.62 1r7mB1 ASN 390 H -0.04 0.37 0.18 -0.55 8.53 8.49 1r7mB1 ASN 390 HA 0.00 0.20 0.61 -0.75 4.76 4.82 1r7mB1 ASN 390 HB2 -0.05 -0.06 0.18 -0.04 2.88 2.90 1r7mB1 ASN 390 HB3 -0.03 0.10 0.06 -0.04 2.79 2.89 1r7mB1 ASN 390 HD21 -0.08 0.02 -0.06 -0.04 7.03 6.88 1r7mB1 ASN 390 HD22 -0.06 0.08 -0.03 -0.04 7.74 7.69 1r7mB1 HIS 391 H 0.09 0.20 0.15 -0.55 8.41 8.30 1r7mB1 HIS 391 HA -0.01 0.16 0.42 -0.75 4.63 4.45 1r7mB1 HIS 391 HB2 -0.01 0.05 0.16 -0.04 3.26 3.42 1r7mB1 HIS 391 HB3 -0.01 0.01 0.15 -0.04 3.20 3.31 1r7mB1 HIS 391 HD2 -0.01 -0.01 0.04 -0.04 6.97 6.95 1r7mB1 HIS 391 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.66 1r7mB1 LEU 392 H -0.25 -0.06 -0.68 -0.55 8.37 6.83 1r7mB1 LEU 392 HA -0.18 0.22 0.69 -0.75 4.35 4.33 1r7mB1 LEU 392 HB2 -0.18 -0.08 -0.02 -0.04 1.64 1.32 1r7mB1 LEU 392 HB3 -0.14 0.06 0.10 -0.04 1.64 1.62 1r7mB1 LEU 392 HG -0.65 -0.09 -0.08 -0.04 1.64 0.78 1r7mB1 LEU 392 HD13 -0.13 0.01 -0.02 -0.04 0.93 0.76 1r7mB1 LEU 392 HD23 -0.26 0.04 -0.09 -0.04 0.89 0.53 1r7mB1 GLY 393 H -0.06 0.51 -0.25 -0.55 8.43 8.08 1r7mB1 GLY 393 HA2 -0.03 0.06 0.24 -0.51 4.01 3.78 1r7mB1 GLY 393 HA3 -0.03 0.09 0.38 -0.51 4.01 3.94 1r7mB1 ASN 394 H -0.07 -0.10 -0.30 -0.55 8.53 7.51 1r7mB1 ASN 394 HA -0.04 0.22 0.84 -0.75 4.76 5.04 1r7mB1 ASN 394 HB2 -0.06 -0.12 -0.04 -0.04 2.88 2.62 1r7mB1 ASN 394 HB3 -0.04 0.09 -0.02 -0.04 2.79 2.77 1r7mB1 ASN 394 HD21 -0.06 0.05 -0.05 -0.04 7.03 6.93 1r7mB1 ASN 394 HD22 -0.08 -0.11 -0.07 -0.04 7.74 7.44 1r7mB1 LEU 395 H -0.03 0.16 0.17 -0.55 8.37 8.12 1r7mB1 LEU 395 HA -0.04 0.31 0.83 -0.75 4.35 4.70 1r7mB1 LEU 395 HB2 -0.03 0.01 0.05 -0.04 1.64 1.63 1r7mB1 LEU 395 HB3 -0.03 -0.04 0.15 -0.04 1.64 1.68 1r7mB1 LEU 395 HG -0.05 -0.03 -0.28 -0.04 1.64 1.24 1r7mB1 LEU 395 HD13 -0.04 0.09 -0.13 -0.04 0.93 0.81 1r7mB1 LEU 395 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1r7mB1 VAL 396 H -0.04 0.86 0.36 -0.55 8.24 8.87 1r7mB1 VAL 396 HA -0.03 0.13 0.93 -0.75 4.13 4.41 1r7mB1 VAL 396 HB -0.03 -0.05 0.07 -0.04 2.12 2.07 1r7mB1 VAL 396 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.83 1r7mB1 VAL 396 HG23 -0.03 0.02 -0.20 -0.04 0.95 0.70 1r7mB1 ILE 397 H -0.03 0.16 0.17 -0.55 8.25 8.00 1r7mB1 ILE 397 HA -0.14 0.32 1.09 -0.75 4.18 4.69 1r7mB1 ILE 397 HB -0.04 -0.03 0.14 -0.04 1.89 1.92 1r7mB1 ILE 397 HG12 -0.13 0.03 -0.08 -0.04 1.49 1.27 1r7mB1 ILE 397 HG13 -0.07 -0.06 -0.18 -0.04 1.21 0.87 1r7mB1 ILE 397 HG23 -0.22 0.00 -0.12 -0.04 0.93 0.55 1r7mB1 ILE 397 HD13 -0.06 -0.00 -0.03 -0.04 0.88 0.75 1r7mB1 THR 398 H -0.25 0.60 0.42 -0.55 8.28 8.51 1r7mB1 THR 398 HA 0.08 0.13 0.78 -0.75 4.39 4.62 1r7mB1 THR 398 HB -0.01 -0.03 -0.36 -0.04 4.32 3.88 1r7mB1 THR 398 HG23 -0.02 0.02 -0.21 -0.04 1.22 0.96 1r7mB1 TRP 399 H 0.34 0.67 0.33 -0.55 7.97 8.76 1r7mB1 TRP 399 HA 0.04 0.22 1.11 -0.75 4.62 5.23 1r7mB1 TRP 399 HB2 0.15 -0.03 -0.01 -0.04 3.23 3.30 1r7mB1 TRP 399 HB3 0.10 0.04 -0.10 -0.04 3.23 3.22 1r7mB1 TRP 399 HD1 0.08 0.16 -0.16 -0.04 7.22 7.26 1r7mB1 TRP 399 HE1 0.03 -0.02 -0.05 -0.04 10.20 10.12 1r7mB1 TRP 399 HE3 0.03 0.04 -0.65 -0.04 7.59 6.97 1r7mB1 TRP 399 HZ2 0.01 -0.02 -0.03 -0.04 7.44 7.36 1r7mB1 TRP 399 HZ3 0.00 0.13 -0.04 -0.04 7.13 7.18 1r7mB1 TRP 399 HH2 -0.00 -0.00 -0.01 -0.04 7.19 7.14 1r7mB1 GLY 400 H 0.28 0.66 0.32 -0.55 8.43 9.13 1r7mB1 GLY 400 HA2 0.18 0.34 1.11 -0.51 4.01 5.13 1r7mB1 GLY 400 HA3 0.15 -0.00 0.37 -0.51 4.01 4.02 1r7mB1 ALA 401 H 0.16 0.57 0.40 -0.55 8.40 8.98 1r7mB1 ALA 401 HA 0.17 0.08 0.50 -0.75 4.34 4.33 1r7mB1 ALA 401 HB3 0.23 0.03 -0.06 -0.04 1.41 1.57 1r7mB1 GLN 402 H 0.15 0.31 0.23 -0.55 8.47 8.61 1r7mB1 GLN 402 HA 0.02 0.13 0.71 -0.75 4.36 4.46 1r7mB1 GLN 402 HB2 -0.09 0.12 0.16 -0.04 2.15 2.31 1r7mB1 GLN 402 HB3 -0.03 0.02 0.02 -0.04 2.02 1.99 1r7mB1 GLN 402 HG2 0.05 0.00 -0.18 -0.04 2.40 2.24 1r7mB1 GLN 402 HG3 0.01 -0.01 -0.10 -0.04 2.39 2.25 1r7mB1 GLN 402 HE21 0.09 0.06 -0.03 -0.04 6.97 7.05 1r7mB1 GLN 402 HE22 0.09 0.01 0.03 -0.04 7.69 7.77 1r7mB1 THR 403 H -0.21 0.45 0.37 -0.55 8.28 8.35 1r7mB1 THR 403 HA -0.04 0.29 0.84 -0.75 4.39 4.73 1r7mB1 THR 403 HB -0.15 0.06 0.16 -0.04 4.32 4.35 1r7mB1 THR 403 HG23 -0.12 0.02 -0.04 -0.04 1.22 1.04 1r7mB1 PHE 404 H -0.53 0.41 0.30 -0.55 8.34 7.96 1r7mB1 PHE 404 HA 0.07 0.06 0.61 -0.75 4.62 4.61 1r7mB1 PHE 404 HB2 0.17 0.01 0.09 -0.04 3.15 3.38 1r7mB1 PHE 404 HB3 0.15 -0.00 0.10 -0.04 3.06 3.27 1r7mB1 PHE 404 HD2 0.33 -0.02 -0.26 -0.04 7.28 7.28 1r7mB1 PHE 404 HE2 0.55 -0.00 -0.06 -0.04 7.38 7.83 1r7mB1 PHE 404 HZ 0.10 0.09 0.05 -0.04 7.32 7.52 1r7mB1 LYS 405 H 0.23 0.10 0.10 -0.55 8.42 8.30 1r7mB1 LYS 405 HA 0.11 0.24 0.41 -0.75 4.32 4.33 1r7mB1 LYS 405 HB2 0.04 -0.09 -0.26 -0.04 1.87 1.53 1r7mB1 LYS 405 HB3 0.03 0.00 -0.07 -0.04 1.79 1.71 1r7mB1 LYS 405 HG2 0.12 0.01 0.10 -0.04 1.46 1.65 1r7mB1 LYS 405 HG3 0.08 0.00 -0.12 -0.04 1.46 1.38 1r7mB1 LYS 405 HD2 -0.02 -0.10 -0.10 -0.04 1.69 1.43 1r7mB1 LYS 405 HD3 0.02 0.04 -0.04 -0.04 1.68 1.65 1r7mB1 LYS 405 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.91 1r7mB1 LYS 405 HE3 0.02 0.05 -0.03 -0.04 2.99 2.99 1r7mB1 HIS 406 H 0.47 0.58 0.39 -0.55 8.41 9.30 1r7mB1 HIS 406 HA 0.27 0.19 0.77 -0.75 4.63 5.10 1r7mB1 HIS 406 HB2 0.83 0.14 -0.24 -0.04 3.26 3.95 1r7mB1 HIS 406 HB3 0.38 -0.09 0.06 -0.04 3.20 3.50 1r7mB1 HIS 406 HD2 0.38 -0.01 0.05 -0.04 6.97 7.34 1r7mB1 HIS 406 HE1 0.18 0.19 -0.01 -0.04 7.75 8.06 1r7mB1 GLN 407 H -0.24 0.30 0.18 -0.55 8.47 8.16 1r7mB1 GLN 407 HA 0.13 0.07 0.57 -0.75 4.36 4.37 1r7mB1 GLN 407 HB2 0.04 0.13 0.23 -0.04 2.15 2.51 1r7mB1 GLN 407 HB3 -0.04 0.00 0.19 -0.04 2.02 2.13 1r7mB1 GLN 407 HG2 0.01 0.06 0.04 -0.04 2.40 2.47 1r7mB1 GLN 407 HG3 0.10 0.02 -0.42 -0.04 2.39 2.05 1r7mB1 GLN 407 HE21 0.03 0.00 0.00 -0.04 6.97 6.96 1r7mB1 GLN 407 HE22 0.05 -0.03 -0.04 -0.04 7.69 7.62 1r7mB1 ALA 408 H 0.82 0.07 -0.46 -0.55 8.40 8.28 1r7mB1 ALA 408 HA 0.02 0.17 0.49 -0.75 4.34 4.27 1r7mB1 ALA 408 HB3 -0.39 0.01 -0.08 -0.04 1.41 0.90 1r7mB1 PHE 409 H 0.10 0.47 -0.21 -0.55 8.34 8.14 1r7mB1 PHE 409 HA -0.13 0.08 0.57 -0.75 4.62 4.38 1r7mB1 PHE 409 HB2 0.00 0.23 0.12 -0.04 3.15 3.46 1r7mB1 PHE 409 HB3 -0.10 -0.09 -0.06 -0.04 3.06 2.78 1r7mB1 PHE 409 HD2 -0.15 0.00 0.10 -0.04 7.28 7.19 1r7mB1 PHE 409 HE2 -0.37 0.06 -0.00 -0.04 7.38 7.02 1r7mB1 PHE 409 HZ -0.72 0.01 -0.00 -0.04 7.32 6.57 1r7mB1 ASN 410 H 0.13 0.39 -0.36 -0.55 8.53 8.14 1r7mB1 ASN 410 HA 0.02 -0.03 0.27 -0.75 4.76 4.27 1r7mB1 ASN 410 HB2 0.08 0.28 0.14 -0.04 2.88 3.35 1r7mB1 ASN 410 HB3 0.08 0.01 0.03 -0.04 2.79 2.87 1r7mB1 ASN 410 HD21 0.13 0.27 -0.26 -0.04 7.03 7.14 1r7mB1 ASN 410 HD22 0.12 -0.06 0.05 -0.04 7.74 7.81 1r7mB1 LYS 411 H 0.01 0.23 -0.58 -0.55 8.42 7.52 1r7mB1 LYS 411 HA -0.01 0.10 0.37 -0.75 4.32 4.03 1r7mB1 LYS 411 HB2 -0.02 0.04 0.08 -0.04 1.87 1.94 1r7mB1 LYS 411 HB3 0.08 -0.02 0.00 -0.04 1.79 1.81 1r7mB1 LYS 411 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.40 1r7mB1 LYS 411 HG3 -0.07 0.00 0.02 -0.04 1.46 1.37 1r7mB1 LYS 411 HD2 -0.18 -0.01 0.01 -0.04 1.69 1.47 1r7mB1 LYS 411 HD3 -0.38 -0.03 -0.06 -0.04 1.68 1.17 1r7mB1 LYS 411 HE2 -0.39 0.02 -0.03 -0.04 2.99 2.55 1r7mB1 LYS 411 HE3 -0.21 0.00 -0.01 -0.04 2.99 2.73 1r7mB1 LEU 412 H 0.04 0.24 -0.17 -0.55 8.37 7.93 1r7mB1 LEU 412 HA 0.02 0.13 0.52 -0.75 4.35 4.27 1r7mB1 LEU 412 HB2 0.01 0.05 0.16 -0.04 1.64 1.82 1r7mB1 LEU 412 HB3 -0.02 0.01 -0.08 -0.04 1.64 1.51 1r7mB1 LEU 412 HG 0.08 -0.04 -0.01 -0.04 1.64 1.62 1r7mB1 LEU 412 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 1r7mB1 LEU 412 HD23 -0.47 0.06 -0.07 -0.04 0.89 0.38 1r7mB1 ALA 413 H -0.15 0.41 0.02 -0.55 8.40 8.13 1r7mB1 ALA 413 HA -0.22 -0.01 0.28 -0.75 4.34 3.64 1r7mB1 ALA 413 HB3 -1.02 0.00 -0.04 -0.04 1.41 0.31 1r7mB1 ASN 414 H -0.15 0.45 -0.44 -0.55 8.53 7.85 1r7mB1 ASN 414 HA -0.08 0.07 0.32 -0.75 4.76 4.31 1r7mB1 ASN 414 HB2 -0.06 0.13 0.04 -0.04 2.88 2.96 1r7mB1 ASN 414 HB3 -0.05 -0.06 0.04 -0.04 2.79 2.69 1r7mB1 ASN 414 HD21 0.03 -0.07 -0.00 -0.04 7.03 6.96 1r7mB1 ASN 414 HD22 -0.00 -0.03 -0.03 -0.04 7.74 7.63 1r7mB1 LEU 415 H -0.11 0.75 -0.36 -0.55 8.37 8.10 1r7mB1 LEU 415 HA -0.22 0.08 0.65 -0.75 4.35 4.10 1r7mB1 LEU 415 HB2 -0.43 0.08 0.09 -0.04 1.64 1.34 1r7mB1 LEU 415 HB3 -0.61 -0.09 0.08 -0.04 1.64 0.97 1r7mB1 LEU 415 HG -0.22 0.25 0.09 -0.04 1.64 1.72 1r7mB1 LEU 415 HD13 -0.77 -0.04 -0.00 -0.04 0.93 0.07 1r7mB1 LEU 415 HD23 -0.30 -0.02 -0.05 -0.04 0.89 0.48 1r7mB1 PHE 416 H 0.03 0.36 -0.11 -0.55 8.34 8.06 1r7mB1 PHE 416 HA -0.10 0.38 1.14 -0.75 4.62 5.28 1r7mB1 PHE 416 HB2 -0.13 -0.04 0.09 -0.04 3.15 3.02 1r7mB1 PHE 416 HB3 -0.08 -0.11 -0.02 -0.04 3.06 2.81 1r7mB1 PHE 416 HD2 -0.16 0.05 -0.14 -0.04 7.28 7.00 1r7mB1 PHE 416 HE2 -0.21 -0.05 -0.12 -0.04 7.38 6.96 1r7mB1 PHE 416 HZ -0.18 0.03 -0.04 -0.04 7.32 7.08 1r7mB1 ILE 417 H 0.02 0.73 0.24 -0.55 8.25 8.69 1r7mB1 ILE 417 HA 0.05 0.22 0.76 -0.75 4.18 4.46 1r7mB1 ILE 417 HB 0.05 -0.11 -0.11 -0.04 1.89 1.68 1r7mB1 ILE 417 HG12 -0.06 -0.01 0.15 -0.04 1.49 1.53 1r7mB1 ILE 417 HG13 -0.21 0.05 0.02 -0.04 1.21 1.03 1r7mB1 ILE 417 HG23 0.05 -0.09 -0.22 -0.04 0.93 0.63 1r7mB1 ILE 417 HD13 -0.12 -0.02 -0.07 -0.04 0.88 0.63 1r7mB1 VAL 418 H 0.04 0.63 0.22 -0.55 8.24 8.58 1r7mB1 VAL 418 HA 0.03 0.08 0.82 -0.75 4.13 4.30 1r7mB1 VAL 418 HB 0.02 0.05 0.05 -0.04 2.12 2.20 1r7mB1 VAL 418 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.82 1r7mB1 VAL 418 HG23 0.00 0.05 -0.19 -0.04 0.95 0.77 1r7mB1 ASN 419 H 0.04 0.16 0.07 -0.55 8.53 8.24 1r7mB1 ASN 419 HA 0.03 -0.00 0.28 -0.75 4.76 4.31 1r7mB1 ASN 419 HB2 0.03 0.16 -0.41 -0.04 2.88 2.62 1r7mB1 ASN 419 HB3 0.03 0.04 0.21 -0.04 2.79 3.02 1r7mB1 ASN 419 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.95 1r7mB1 ASN 419 HD22 0.02 0.04 -0.09 -0.04 7.74 7.68 1r7mB1 ASN 420 H 0.06 0.01 -0.39 -0.55 8.53 7.67 1r7mB1 ASN 420 HA 0.08 -0.08 0.22 -0.75 4.76 4.22 1r7mB1 ASN 420 HB2 0.04 -0.10 -0.45 -0.04 2.88 2.32 1r7mB1 ASN 420 HB3 0.04 0.14 0.24 -0.04 2.79 3.17 1r7mB1 ASN 420 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 1r7mB1 ASN 420 HD22 0.02 -0.03 -0.09 -0.04 7.74 7.61 1r7mB1 LYS 421 H 0.06 -0.05 -0.24 -0.55 8.42 7.64 1r7mB1 LYS 421 HA 0.07 -0.07 0.34 -0.75 4.32 3.90 1r7mB1 LYS 421 HB2 0.05 -0.07 0.15 -0.04 1.87 1.95 1r7mB1 LYS 421 HB3 0.05 0.57 0.45 -0.04 1.79 2.81 1r7mB1 LYS 421 HG2 0.04 0.23 -0.17 -0.04 1.46 1.52 1r7mB1 LYS 421 HG3 0.05 -0.07 -0.18 -0.04 1.46 1.22 1r7mB1 LYS 421 HD2 0.04 -0.08 -0.04 -0.04 1.69 1.57 1r7mB1 LYS 421 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.62 1r7mB1 LYS 421 HE2 0.03 -0.09 0.02 -0.04 2.99 2.91 1r7mB1 LYS 421 HE3 0.04 0.02 0.07 -0.04 2.99 3.07 1r7mB1 LYS 422 H 0.07 0.12 0.11 -0.55 8.42 8.16 1r7mB1 LYS 422 HA 0.08 0.03 0.30 -0.75 4.32 3.97 1r7mB1 LYS 422 HB2 0.06 -0.04 0.09 -0.04 1.87 1.95 1r7mB1 LYS 422 HB3 0.10 0.00 0.14 -0.04 1.79 1.99 1r7mB1 LYS 422 HG2 0.12 -0.01 -0.34 -0.04 1.46 1.19 1r7mB1 LYS 422 HG3 0.02 -0.03 -0.08 -0.04 1.46 1.33 1r7mB1 LYS 422 HD2 0.13 -0.04 -0.01 -0.04 1.69 1.73 1r7mB1 LYS 422 HD3 0.36 0.00 -0.08 -0.04 1.68 1.91 1r7mB1 LYS 422 HE2 -0.11 0.38 0.01 -0.04 2.99 3.23 1r7mB1 LYS 422 HE3 -0.15 -0.17 -0.02 -0.04 2.99 2.60 1r7mB1 THR 423 H 0.09 0.70 0.35 -0.55 8.28 8.88 1r7mB1 THR 423 HA 0.02 0.06 0.87 -0.75 4.39 4.59 1r7mB1 THR 423 HB 0.02 0.12 0.11 -0.04 4.32 4.53 1r7mB1 THR 423 HG23 0.03 -0.05 -0.16 -0.04 1.22 1.00 1r7mB1 ILE 424 H -0.07 0.06 0.13 -0.55 8.25 7.82 1r7mB1 ILE 424 HA -0.11 0.28 0.88 -0.75 4.18 4.47 1r7mB1 ILE 424 HB -0.11 -0.16 0.21 -0.04 1.89 1.79 1r7mB1 ILE 424 HG12 -0.64 -0.05 -0.01 -0.04 1.49 0.74 1r7mB1 ILE 424 HG13 -1.11 -0.03 -0.04 -0.04 1.21 -0.01 1r7mB1 ILE 424 HG23 -0.10 0.02 -0.08 -0.04 0.93 0.73 1r7mB1 ILE 424 HD13 -0.36 0.06 -0.15 -0.04 0.88 0.39 1r7mB1 PRO 425 HA -0.12 0.00 0.55 -0.51 4.44 4.36 1r7mB1 PRO 425 HB2 -0.15 0.03 0.02 -0.04 2.28 2.15 1r7mB1 PRO 425 HB3 -0.12 -0.03 0.09 -0.04 2.02 1.93 1r7mB1 PRO 425 HG2 -0.17 0.28 0.11 -0.04 2.03 2.21 1r7mB1 PRO 425 HG3 -0.09 -0.04 -0.07 -0.04 2.03 1.79 1r7mB1 PRO 425 HD2 -0.29 0.02 0.29 -0.04 3.68 3.66 1r7mB1 PRO 425 HD3 -0.16 0.62 0.42 -0.04 3.65 4.49 1r7mB1 ASN 426 H -0.51 0.11 0.18 -0.55 8.53 7.76 1r7mB1 ASN 426 HA -0.88 -0.00 0.51 -0.75 4.76 3.64 1r7mB1 ASN 426 HB2 -1.45 0.03 0.16 -0.04 2.88 1.58 1r7mB1 ASN 426 HB3 -0.44 0.04 0.12 -0.04 2.79 2.47 1r7mB1 ASN 426 HD21 -0.08 0.01 -0.03 -0.04 7.03 6.89 1r7mB1 ASN 426 HD22 -0.15 0.03 -0.05 -0.04 7.74 7.52 1r7mB1 ASN 427 H -0.13 0.10 0.19 -0.55 8.53 8.15 1r7mB1 ASN 427 HA -0.05 -0.08 0.35 -0.75 4.76 4.23 1r7mB1 ASN 427 HB2 -0.10 0.30 -0.13 -0.04 2.88 2.91 1r7mB1 ASN 427 HB3 -0.09 -0.01 0.15 -0.04 2.79 2.81 1r7mB1 ASN 427 HD21 -0.04 0.04 0.01 -0.04 7.03 7.00 1r7mB1 ASN 427 HD22 -0.04 -0.07 0.08 -0.04 7.74 7.66 1r7mB1 LEU 428 H -0.08 0.35 -0.42 -0.55 8.37 7.68 1r7mB1 LEU 428 HA 0.09 0.14 0.37 -0.75 4.35 4.19 1r7mB1 LEU 428 HB2 -0.16 0.19 0.07 -0.04 1.64 1.70 1r7mB1 LEU 428 HB3 -0.07 -0.10 0.05 -0.04 1.64 1.48 1r7mB1 LEU 428 HG -0.02 -0.11 -0.29 -0.04 1.64 1.18 1r7mB1 LEU 428 HD13 -0.47 0.04 -0.01 -0.04 0.93 0.45 1r7mB1 LEU 428 HD23 -0.18 0.00 -0.09 -0.04 0.89 0.58 1r7mB1 VAL 429 H 0.04 0.07 -0.14 -0.55 8.24 7.66 1r7mB1 VAL 429 HA 0.13 0.07 0.38 -0.75 4.13 3.95 1r7mB1 VAL 429 HB 0.12 -0.12 0.09 -0.04 2.12 2.17 1r7mB1 VAL 429 HG13 0.27 0.03 -0.25 -0.04 0.97 0.98 1r7mB1 VAL 429 HG23 0.17 0.03 0.01 -0.04 0.95 1.12 1r7mB1 GLU 430 H 0.01 -0.04 -0.18 -0.55 8.60 7.84 1r7mB1 GLU 430 HA -0.05 0.09 0.33 -0.75 4.29 3.91 1r7mB1 GLU 430 HB2 -0.06 -0.01 0.09 -0.04 2.09 2.07 1r7mB1 GLU 430 HB3 -0.07 0.07 -0.01 -0.04 1.99 1.94 1r7mB1 GLU 430 HG2 -0.03 0.05 0.03 -0.04 2.34 2.34 1r7mB1 GLU 430 HG3 -0.03 0.04 0.07 -0.04 2.34 2.37 1r7mB1 ASN 431 H -0.14 0.37 -0.36 -0.55 8.53 7.85 1r7mB1 ASN 431 HA -0.27 0.13 0.69 -0.75 4.76 4.56 1r7mB1 ASN 431 HB2 -0.62 0.12 0.08 -0.04 2.88 2.42 1r7mB1 ASN 431 HB3 -1.12 -0.05 0.02 -0.04 2.79 1.59 1r7mB1 ASN 431 HD21 -0.12 -0.08 -0.02 -0.04 7.03 6.77 1r7mB1 ASN 431 HD22 -0.15 0.05 -0.04 -0.04 7.74 7.56 1r7mB1 TYR 432 H 0.00 0.39 0.01 -0.55 8.29 8.14 1r7mB1 TYR 432 HA 0.11 0.22 1.00 -0.75 4.56 5.13 1r7mB1 TYR 432 HB2 -0.02 0.03 -0.00 -0.04 3.06 3.02 1r7mB1 TYR 432 HB3 0.12 -0.09 0.07 -0.04 2.98 3.03 1r7mB1 TYR 432 HD2 0.09 0.01 0.01 -0.04 7.15 7.22 1r7mB1 TYR 432 HE2 -0.03 -0.02 -0.04 -0.04 6.85 6.72 1r7mB1 LEU 433 H 0.15 0.36 0.18 -0.55 8.37 8.50 1r7mB1 LEU 433 HA 0.15 -0.02 0.54 -0.75 4.35 4.27 1r7mB1 LEU 433 HB2 0.18 -0.08 0.09 -0.04 1.64 1.79 1r7mB1 LEU 433 HB3 0.32 0.07 0.15 -0.04 1.64 2.14 1r7mB1 LEU 433 HG 0.22 0.07 -0.21 -0.04 1.64 1.68 1r7mB1 LEU 433 HD13 0.15 -0.01 -0.19 -0.04 0.93 0.84 1r7mB1 LEU 433 HD23 0.40 -0.02 -0.14 -0.04 0.89 1.09 1r7mB1 THR 434 H 0.13 0.06 0.26 -0.55 8.28 8.18 1r7mB1 THR 434 HA 0.26 0.33 0.73 -0.75 4.39 4.95 1r7mB1 THR 434 HB 0.11 0.07 0.18 -0.04 4.32 4.64 1r7mB1 THR 434 HG23 0.13 0.08 -0.03 -0.04 1.22 1.35 1r7mB1 PRO 435 HA -0.16 0.10 0.43 -0.51 4.44 4.31 1r7mB1 PRO 435 HB2 0.13 0.01 0.10 -0.04 2.28 2.47 1r7mB1 PRO 435 HB3 0.02 0.21 0.12 -0.04 2.02 2.33 1r7mB1 PRO 435 HG2 0.16 0.07 0.10 -0.04 2.03 2.32 1r7mB1 PRO 435 HG3 0.27 0.09 0.06 -0.04 2.03 2.41 1r7mB1 PRO 435 HD2 0.13 0.05 0.22 -0.04 3.68 4.04 1r7mB1 PRO 435 HD3 0.25 0.20 0.19 -0.04 3.65 4.25 1r7mB1 MET 436 H -0.17 0.13 -0.16 -0.55 8.47 7.73 1r7mB1 MET 436 HA -1.35 0.14 0.39 -0.75 4.52 2.95 1r7mB1 MET 436 HB2 -0.51 0.06 0.06 -0.04 2.15 1.72 1r7mB1 MET 436 HB3 -0.17 -0.06 -0.01 -0.04 2.03 1.75 1r7mB1 MET 436 HG2 -0.12 -0.02 -0.24 -0.04 2.63 2.21 1r7mB1 MET 436 HG3 -0.34 0.06 0.01 -0.04 2.56 2.25 1r7mB1 MET 436 HE3 0.18 0.01 -0.01 -0.04 2.10 2.24 1r7mB1 SER 437 H -0.03 0.02 -0.36 -0.55 8.46 7.54 1r7mB1 SER 437 HA 0.08 0.09 0.41 -0.75 4.49 4.32 1r7mB1 SER 437 HB2 0.11 0.11 0.18 -0.04 3.95 4.30 1r7mB1 SER 437 HB3 0.11 -0.01 -0.01 -0.04 3.93 3.98 1r7mB1 LEU 438 H 0.02 0.55 -0.24 -0.55 8.37 8.15 1r7mB1 LEU 438 HA 0.34 -0.01 0.29 -0.75 4.35 4.22 1r7mB1 LEU 438 HB2 -0.16 0.04 -0.01 -0.04 1.64 1.47 1r7mB1 LEU 438 HB3 -0.20 0.16 0.06 -0.04 1.64 1.62 1r7mB1 LEU 438 HG -0.21 -0.00 -0.17 -0.04 1.64 1.22 1r7mB1 LEU 438 HD13 0.19 -0.02 -0.05 -0.04 0.93 1.00 1r7mB1 LEU 438 HD23 -0.48 0.00 -0.08 -0.04 0.89 0.30 1r7mB1 ALA 439 H -0.04 0.47 -0.35 -0.55 8.40 7.93 1r7mB1 ALA 439 HA -0.01 0.03 0.37 -0.75 4.34 3.97 1r7mB1 ALA 439 HB3 -0.03 0.03 0.07 -0.04 1.41 1.45 1r7mB1 TYR 440 H 0.38 0.50 -0.06 -0.55 8.29 8.56 1r7mB1 TYR 440 HA 0.22 0.04 0.42 -0.75 4.56 4.48 1r7mB1 TYR 440 HB2 0.16 0.08 0.16 -0.04 3.06 3.42 1r7mB1 TYR 440 HB3 0.26 -0.05 -0.08 -0.04 2.98 3.07 1r7mB1 TYR 440 HD2 0.11 0.16 0.02 -0.04 7.15 7.40 1r7mB1 TYR 440 HE2 0.09 -0.02 -0.05 -0.04 6.85 6.84 1r7mB1 TRP 441 H 0.47 0.53 -0.24 -0.55 7.97 8.19 1r7mB1 TRP 441 HA 0.20 0.11 0.35 -0.75 4.62 4.53 1r7mB1 TRP 441 HB2 0.17 0.01 0.10 -0.04 3.23 3.47 1r7mB1 TRP 441 HB3 0.18 0.11 0.09 -0.04 3.23 3.56 1r7mB1 TRP 441 HD1 0.15 -0.11 0.01 -0.04 7.22 7.23 1r7mB1 TRP 441 HE1 0.13 0.09 -0.16 -0.04 10.20 10.22 1r7mB1 TRP 441 HE3 0.14 0.00 -0.11 -0.04 7.59 7.59 1r7mB1 TRP 441 HZ2 0.23 -0.01 -0.11 -0.04 7.44 7.51 1r7mB1 TRP 441 HZ3 0.15 -0.03 -0.09 -0.04 7.13 7.12 1r7mB1 TRP 441 HH2 0.17 -0.06 -0.10 -0.04 7.19 7.16 1r7mB1 PHE 442 H 0.34 0.60 -0.22 -0.55 8.34 8.51 1r7mB1 PHE 442 HA -0.08 -0.04 0.37 -0.75 4.62 4.11 1r7mB1 PHE 442 HB2 0.11 -0.00 0.05 -0.04 3.15 3.27 1r7mB1 PHE 442 HB3 -0.03 0.15 0.13 -0.04 3.06 3.26 1r7mB1 PHE 442 HD2 -0.02 -0.01 -0.09 -0.04 7.28 7.12 1r7mB1 PHE 442 HE2 -0.02 0.01 -0.12 -0.04 7.38 7.21 1r7mB1 PHE 442 HZ 0.01 0.06 -0.39 -0.04 7.32 6.95 1r7mB1 MET 443 H 0.04 0.50 -0.16 -0.55 8.47 8.31 1r7mB1 MET 443 HA -0.53 0.06 0.42 -0.75 4.52 3.72 1r7mB1 MET 443 HB2 -0.26 0.04 0.08 -0.04 2.15 1.97 1r7mB1 MET 443 HB3 -0.89 -0.11 0.07 -0.04 2.03 1.06 1r7mB1 MET 443 HG2 -0.21 -0.01 -0.02 -0.04 2.63 2.35 1r7mB1 MET 443 HG3 -0.09 0.28 0.01 -0.04 2.56 2.72 1r7mB1 MET 443 HE3 -0.47 0.01 -0.16 -0.04 2.10 1.43 1r7mB1 ASP 444 H 0.12 0.33 -0.51 -0.55 8.40 7.79 1r7mB1 ASP 444 HA 0.27 0.03 0.70 -0.75 4.63 4.88 1r7mB1 ASP 444 HB2 0.41 0.16 0.27 -0.04 2.71 3.51 1r7mB1 ASP 444 HB3 0.36 -0.03 0.03 -0.04 2.70 3.01 1r7mB1 ASP 445 H 0.23 0.55 0.22 -0.55 8.40 8.85 1r7mB1 ASP 445 HA 0.08 0.17 0.70 -0.75 4.63 4.82 1r7mB1 ASP 445 HB2 0.13 0.02 0.02 -0.04 2.71 2.84 1r7mB1 ASP 445 HB3 0.10 -0.28 0.11 -0.04 2.70 2.59 1r7mB1 GLY 446 H -0.22 0.37 -0.08 -0.55 8.43 7.96 1r7mB1 GLY 446 HA2 -0.08 0.12 0.60 -0.51 4.01 4.14 1r7mB1 GLY 446 HA3 -0.63 0.06 0.41 -0.51 4.01 3.34 1r7mB1 GLY 447 H 0.05 0.36 0.41 -0.55 8.43 8.69 1r7mB1 GLY 447 HA2 0.01 0.09 0.50 -0.51 4.01 4.10 1r7mB1 GLY 447 HA3 0.12 0.02 0.37 -0.51 4.01 4.02 1r7mB1 LYS 448 H -0.16 0.09 0.14 -0.55 8.42 7.93 1r7mB1 LYS 448 HA -0.11 0.21 0.74 -0.75 4.32 4.40 1r7mB1 LYS 448 HB2 -1.75 -0.05 -0.08 -0.04 1.87 -0.05 1r7mB1 LYS 448 HB3 -0.53 -0.16 -0.11 -0.04 1.79 0.95 1r7mB1 LYS 448 HG2 -0.20 -0.01 -0.06 -0.04 1.46 1.15 1r7mB1 LYS 448 HG3 -0.25 0.20 -0.09 -0.04 1.46 1.28 1r7mB1 LYS 448 HD2 -0.45 -0.08 -0.08 -0.04 1.69 1.04 1r7mB1 LYS 448 HD3 -0.27 0.06 -0.04 -0.04 1.68 1.38 1r7mB1 LYS 448 HE2 -0.10 -0.18 -0.27 -0.04 2.99 2.40 1r7mB1 LYS 448 HE3 -0.07 0.24 -0.34 -0.04 2.99 2.78 1r7mB1 TRP 449 H 0.07 0.24 0.18 -0.55 7.97 7.91 1r7mB1 TRP 449 HA 0.05 0.16 0.66 -0.75 4.62 4.73 1r7mB1 TRP 449 HB2 0.01 0.04 -0.21 -0.04 3.23 3.04 1r7mB1 TRP 449 HB3 -0.04 0.03 0.06 -0.04 3.23 3.24 1r7mB1 TRP 449 HD1 0.08 -0.08 -0.10 -0.04 7.22 7.08 1r7mB1 TRP 449 HE1 0.09 -0.03 -0.04 -0.04 10.20 10.18 1r7mB1 TRP 449 HE3 0.12 0.07 -0.04 -0.04 7.59 7.70 1r7mB1 TRP 449 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.36 1r7mB1 TRP 449 HZ3 0.05 0.03 -0.03 -0.04 7.13 7.14 1r7mB1 TRP 449 HH2 -0.01 -0.00 0.01 -0.04 7.19 7.15 1r7mB1 ASP 450 H -0.07 0.13 0.05 -0.55 8.40 7.96 1r7mB1 ASP 450 HA -0.24 0.16 0.90 -0.75 4.63 4.70 1r7mB1 ASP 450 HB2 -0.04 0.01 -0.03 -0.04 2.71 2.60 1r7mB1 ASP 450 HB3 -0.02 0.04 0.20 -0.04 2.70 2.88 1r7mB1 TYR 451 H 0.13 0.21 -0.02 -0.55 8.29 8.06 1r7mB1 TYR 451 HA -0.03 0.22 0.60 -0.75 4.56 4.60 1r7mB1 TYR 451 HB2 -0.06 -0.02 0.02 -0.04 3.06 2.96 1r7mB1 TYR 451 HB3 -0.03 0.01 0.10 -0.04 2.98 3.03 1r7mB1 TYR 451 HD2 -0.04 0.00 -0.11 -0.04 7.15 6.96 1r7mB1 TYR 451 HE2 0.02 0.15 -0.05 -0.04 6.85 6.92 1r7mB1 ASN 452 H -0.01 -0.04 -0.37 -0.55 8.53 7.57 1r7mB1 ASN 452 HA 0.01 0.01 0.42 -0.75 4.76 4.46 1r7mB1 ASN 452 HB2 -0.02 -0.07 0.04 -0.04 2.88 2.79 1r7mB1 ASN 452 HB3 -0.01 0.14 -0.05 -0.04 2.79 2.84 1r7mB1 ASN 452 HD21 -0.06 0.03 0.02 -0.04 7.03 6.98 1r7mB1 ASN 452 HD22 -0.05 -0.03 0.03 -0.04 7.74 7.64 1r7mB1 LYS 453 H 0.01 0.07 0.19 -0.55 8.42 8.14 1r7mB1 LYS 453 HA 0.00 0.07 0.41 -0.75 4.32 4.05 1r7mB1 LYS 453 HB2 0.01 0.05 0.15 -0.04 1.87 2.04 1r7mB1 LYS 453 HB3 0.00 -0.02 0.09 -0.04 1.79 1.82 1r7mB1 LYS 453 HG2 -0.00 0.02 -0.09 -0.04 1.46 1.35 1r7mB1 LYS 453 HG3 0.00 -0.02 0.12 -0.04 1.46 1.52 1r7mB1 LYS 453 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1r7mB1 LYS 453 HD3 0.00 -0.00 0.01 -0.04 1.68 1.64 1r7mB1 LYS 453 HE2 0.01 0.02 0.04 -0.04 2.99 3.01 1r7mB1 LYS 453 HE3 0.01 0.01 0.04 -0.04 2.99 3.01 1r7mB1 ASN 454 H -0.01 0.13 0.18 -0.55 8.53 8.28 1r7mB1 ASN 454 HA -0.01 0.02 0.33 -0.75 4.76 4.34 1r7mB1 ASN 454 HB2 -0.01 0.16 -0.25 -0.04 2.88 2.74 1r7mB1 ASN 454 HB3 -0.01 -0.03 0.24 -0.04 2.79 2.96 1r7mB1 ASN 454 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.97 1r7mB1 ASN 454 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 1r7mB1 SER 455 H -0.02 0.12 -0.10 -0.55 8.46 7.91 1r7mB1 SER 455 HA -0.01 0.09 0.76 -0.75 4.49 4.57 1r7mB1 SER 455 HB2 -0.02 0.16 0.01 -0.04 3.95 4.05 1r7mB1 SER 455 HB3 -0.04 0.09 0.08 -0.04 3.93 4.02 1r7mB1 THR 456 H -0.01 0.09 0.18 -0.55 8.28 7.99 1r7mB1 THR 456 HA -0.04 0.25 0.79 -0.75 4.39 4.64 1r7mB1 THR 456 HB -0.02 -0.00 0.12 -0.04 4.32 4.38 1r7mB1 THR 456 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.12 1r7mB1 ASN 457 H -0.01 0.03 0.00 -0.55 8.53 8.01 1r7mB1 ASN 457 HA -0.00 0.05 0.64 -0.75 4.76 4.69 1r7mB1 ASN 457 HB2 0.08 0.01 0.14 -0.04 2.88 3.06 1r7mB1 ASN 457 HB3 0.07 0.05 0.13 -0.04 2.79 3.00 1r7mB1 ASN 457 HD21 0.29 0.01 0.03 -0.04 7.03 7.32 1r7mB1 ASN 457 HD22 0.26 0.04 0.03 -0.04 7.74 8.03 1r7mB1 LYS 458 H -0.08 0.05 0.21 -0.55 8.42 8.05 1r7mB1 LYS 458 HA -0.28 0.29 0.87 -0.75 4.32 4.45 1r7mB1 LYS 458 HB2 -0.19 -0.11 0.19 -0.04 1.87 1.71 1r7mB1 LYS 458 HB3 -0.80 0.05 0.21 -0.04 1.79 1.21 1r7mB1 LYS 458 HG2 -0.16 0.08 -0.12 -0.04 1.46 1.23 1r7mB1 LYS 458 HG3 -0.21 -0.02 0.01 -0.04 1.46 1.20 1r7mB1 LYS 458 HD2 -0.56 0.03 -0.02 -0.04 1.69 1.10 1r7mB1 LYS 458 HD3 -0.31 0.08 -0.19 -0.04 1.68 1.22 1r7mB1 LYS 458 HE2 -0.13 0.07 -0.13 -0.04 2.99 2.77 1r7mB1 LYS 458 HE3 -0.15 -0.04 -0.04 -0.04 2.99 2.72 1r7mB1 SER 459 H -0.04 0.00 -0.10 -0.55 8.46 7.77 1r7mB1 SER 459 HA -0.27 0.19 0.61 -0.75 4.49 4.27 1r7mB1 SER 459 HB2 -0.03 -0.06 0.09 -0.04 3.95 3.91 1r7mB1 SER 459 HB3 -0.84 0.20 0.03 -0.04 3.93 3.28 1r7mB1 ILE 460 H -0.33 0.32 0.28 -0.55 8.25 7.98 1r7mB1 ILE 460 HA -0.06 0.25 0.86 -0.75 4.18 4.48 1r7mB1 ILE 460 HB -0.51 -0.10 0.03 -0.04 1.89 1.27 1r7mB1 ILE 460 HG12 -0.02 0.00 0.01 -0.04 1.49 1.43 1r7mB1 ILE 460 HG13 -0.06 -0.01 -0.04 -0.04 1.21 1.06 1r7mB1 ILE 460 HG23 -0.09 0.05 -0.02 -0.04 0.93 0.82 1r7mB1 ILE 460 HD13 0.08 0.02 -0.26 -0.04 0.88 0.67 1r7mB1 VAL 461 H -0.00 0.59 0.25 -0.55 8.24 8.53 1r7mB1 VAL 461 HA -0.12 0.30 1.04 -0.75 4.13 4.60 1r7mB1 VAL 461 HB 0.11 -0.02 -0.16 -0.04 2.12 2.01 1r7mB1 VAL 461 HG13 0.31 -0.03 -0.35 -0.04 0.97 0.86 1r7mB1 VAL 461 HG23 0.13 0.04 -0.30 -0.04 0.95 0.78 1r7mB1 LEU 462 H -0.10 0.55 0.23 -0.55 8.37 8.50 1r7mB1 LEU 462 HA -0.15 0.23 0.61 -0.75 4.35 4.28 1r7mB1 LEU 462 HB2 -0.25 -0.12 0.10 -0.04 1.64 1.33 1r7mB1 LEU 462 HB3 -0.39 0.06 -0.12 -0.04 1.64 1.15 1r7mB1 LEU 462 HG -0.42 -0.03 -0.31 -0.04 1.64 0.83 1r7mB1 LEU 462 HD13 -1.29 -0.01 -0.15 -0.04 0.93 -0.56 1r7mB1 LEU 462 HD23 -0.69 0.04 -0.20 -0.04 0.89 -0.00 1r7mB1 ASN 463 H 0.01 0.74 0.09 -0.55 8.53 8.81 1r7mB1 ASN 463 HA 0.04 -0.02 0.65 -0.75 4.76 4.68 1r7mB1 ASN 463 HB2 0.04 0.18 0.27 -0.04 2.88 3.32 1r7mB1 ASN 463 HB3 0.02 -0.09 0.09 -0.04 2.79 2.78 1r7mB1 ASN 463 HD21 0.09 -0.07 -0.12 -0.04 7.03 6.89 1r7mB1 ASN 463 HD22 0.04 0.47 -0.00 -0.04 7.74 8.20 1r7mB1 THR 464 H 0.04 0.21 0.27 -0.55 8.28 8.24 1r7mB1 THR 464 HA -0.18 0.26 0.82 -0.75 4.39 4.53 1r7mB1 THR 464 HB 0.17 -0.08 0.18 -0.04 4.32 4.55 1r7mB1 THR 464 HG23 0.47 0.01 -0.18 -0.04 1.22 1.48 1r7mB1 GLN 465 H -0.05 0.10 -0.28 -0.55 8.47 7.69 1r7mB1 GLN 465 HA -0.05 0.16 0.27 -0.75 4.36 3.98 1r7mB1 GLN 465 HB2 -0.04 0.01 0.00 -0.04 2.15 2.09 1r7mB1 GLN 465 HB3 -0.02 0.02 0.05 -0.04 2.02 2.03 1r7mB1 GLN 465 HG2 0.01 0.03 -0.03 -0.04 2.40 2.37 1r7mB1 GLN 465 HG3 0.00 0.04 -0.14 -0.04 2.39 2.25 1r7mB1 GLN 465 HE21 0.04 0.02 -0.05 -0.04 6.97 6.94 1r7mB1 GLN 465 HE22 0.04 -0.03 -0.08 -0.04 7.69 7.57 1r7mB1 SER 466 H -0.24 0.07 -0.49 -0.55 8.46 7.25 1r7mB1 SER 466 HA -0.03 0.13 0.69 -0.75 4.49 4.53 1r7mB1 SER 466 HB2 -0.03 -0.03 0.12 -0.04 3.95 3.97 1r7mB1 SER 466 HB3 -0.10 -0.02 0.03 -0.04 3.93 3.79 1r7mB1 PHE 467 H -0.05 0.56 -0.04 -0.55 8.34 8.26 1r7mB1 PHE 467 HA 0.02 0.13 0.82 -0.75 4.62 4.84 1r7mB1 PHE 467 HB2 0.01 0.13 0.09 -0.04 3.15 3.34 1r7mB1 PHE 467 HB3 0.02 -0.19 0.11 -0.04 3.06 2.97 1r7mB1 PHE 467 HD2 0.08 0.01 -0.12 -0.04 7.28 7.21 1r7mB1 PHE 467 HE2 0.03 0.01 -0.05 -0.04 7.38 7.33 1r7mB1 PHE 467 HZ -0.07 0.13 0.06 -0.04 7.32 7.40 1r7mB1 THR 468 H 0.12 0.05 0.23 -0.55 8.28 8.13 1r7mB1 THR 468 HA 0.05 0.28 0.65 -0.75 4.39 4.61 1r7mB1 THR 468 HB 0.10 -0.02 0.21 -0.04 4.32 4.56 1r7mB1 THR 468 HG23 0.08 0.07 0.09 -0.04 1.22 1.42 1r7mB1 PHE 469 H 0.26 0.23 0.20 -0.55 8.34 8.48 1r7mB1 PHE 469 HA 0.05 0.14 0.42 -0.75 4.62 4.47 1r7mB1 PHE 469 HB2 0.01 -0.01 0.15 -0.04 3.15 3.26 1r7mB1 PHE 469 HB3 0.01 0.02 0.00 -0.04 3.06 3.05 1r7mB1 PHE 469 HD2 0.04 -0.03 0.06 -0.04 7.28 7.30 1r7mB1 PHE 469 HE2 0.04 0.06 -0.05 -0.04 7.38 7.40 1r7mB1 PHE 469 HZ 0.04 0.01 -0.19 -0.04 7.32 7.14 1r7mB1 GLU 470 H 0.08 0.08 -0.16 -0.55 8.60 8.05 1r7mB1 GLU 470 HA -0.14 0.12 0.47 -0.75 4.29 3.98 1r7mB1 GLU 470 HB2 -0.03 0.03 0.10 -0.04 2.09 2.15 1r7mB1 GLU 470 HB3 -0.05 -0.01 0.07 -0.04 1.99 1.95 1r7mB1 GLU 470 HG2 -0.61 0.00 -0.13 -0.04 2.34 1.56 1r7mB1 GLU 470 HG3 -0.19 0.01 0.05 -0.04 2.34 2.17 1r7mB1 GLU 471 H -0.04 0.04 -0.21 -0.55 8.60 7.84 1r7mB1 GLU 471 HA -0.02 0.16 0.51 -0.75 4.29 4.19 1r7mB1 GLU 471 HB2 0.00 -0.02 0.26 -0.04 2.09 2.29 1r7mB1 GLU 471 HB3 -0.18 0.08 0.08 -0.04 1.99 1.92 1r7mB1 GLU 471 HG2 -0.01 0.12 0.22 -0.04 2.34 2.63 1r7mB1 GLU 471 HG3 0.02 -0.04 0.12 -0.04 2.34 2.40 1r7mB1 VAL 472 H 0.02 0.70 -0.05 -0.55 8.24 8.36 1r7mB1 VAL 472 HA 0.17 0.03 0.26 -0.75 4.13 3.83 1r7mB1 VAL 472 HB 0.00 0.04 0.01 -0.04 2.12 2.13 1r7mB1 VAL 472 HG13 0.11 -0.02 -0.19 -0.04 0.97 0.82 1r7mB1 VAL 472 HG23 0.11 0.05 -0.12 -0.04 0.95 0.95 1r7mB1 GLU 473 H -0.05 0.33 -0.65 -0.55 8.60 7.69 1r7mB1 GLU 473 HA 0.07 0.00 0.49 -0.75 4.29 4.10 1r7mB1 GLU 473 HB2 0.02 0.02 0.13 -0.04 2.09 2.22 1r7mB1 GLU 473 HB3 -0.18 0.17 0.21 -0.04 1.99 2.15 1r7mB1 GLU 473 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 1r7mB1 GLU 473 HG3 -0.01 -0.01 -0.25 -0.04 2.34 2.02 1r7mB1 TYR 474 H -0.18 0.52 -0.03 -0.55 8.29 8.06 1r7mB1 TYR 474 HA 0.04 -0.02 0.51 -0.75 4.56 4.34 1r7mB1 TYR 474 HB2 0.00 0.24 0.16 -0.04 3.06 3.42 1r7mB1 TYR 474 HB3 0.01 -0.19 0.07 -0.04 2.98 2.83 1r7mB1 TYR 474 HD2 -0.00 0.08 0.03 -0.04 7.15 7.22 1r7mB1 TYR 474 HE2 0.01 0.01 0.02 -0.04 6.85 6.84 1r7mB1 LEU 475 H 0.18 0.49 -0.23 -0.55 8.37 8.26 1r7mB1 LEU 475 HA 0.21 -0.08 0.34 -0.75 4.35 4.07 1r7mB1 LEU 475 HB2 0.26 0.19 0.08 -0.04 1.64 2.12 1r7mB1 LEU 475 HB3 0.44 -0.02 -0.05 -0.04 1.64 1.97 1r7mB1 LEU 475 HG 0.09 0.12 -0.04 -0.04 1.64 1.76 1r7mB1 LEU 475 HD13 0.26 -0.00 -0.09 -0.04 0.93 1.06 1r7mB1 LEU 475 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.78 1r7mB1 VAL 476 H 0.16 0.49 -0.18 -0.55 8.24 8.16 1r7mB1 VAL 476 HA 0.16 0.03 0.39 -0.75 4.13 3.95 1r7mB1 VAL 476 HB 0.12 0.05 0.17 -0.04 2.12 2.43 1r7mB1 VAL 476 HG13 0.13 -0.01 -0.11 -0.04 0.97 0.93 1r7mB1 VAL 476 HG23 0.13 0.01 -0.09 -0.04 0.95 0.96 1r7mB1 LYS 477 H 0.14 0.64 -0.08 -0.55 8.42 8.57 1r7mB1 LYS 477 HA 0.10 0.03 0.42 -0.75 4.32 4.11 1r7mB1 LYS 477 HB2 0.12 0.04 0.17 -0.04 1.87 2.16 1r7mB1 LYS 477 HB3 0.15 0.12 0.30 -0.04 1.79 2.32 1r7mB1 LYS 477 HG2 0.07 -0.04 -0.17 -0.04 1.46 1.28 1r7mB1 LYS 477 HG3 0.07 -0.01 0.03 -0.04 1.46 1.52 1r7mB1 LYS 477 HD2 0.06 0.00 0.02 -0.04 1.69 1.73 1r7mB1 LYS 477 HD3 0.10 0.02 0.04 -0.04 1.68 1.80 1r7mB1 LYS 477 HE2 0.12 -0.00 0.06 -0.04 2.99 3.13 1r7mB1 LYS 477 HE3 0.19 0.04 0.15 -0.04 2.99 3.33 1r7mB1 GLY 478 H 0.14 0.55 -0.01 -0.55 8.43 8.56 1r7mB1 GLY 478 HA2 0.07 -0.01 0.41 -0.51 4.01 3.97 1r7mB1 GLY 478 HA3 0.13 -0.04 0.30 -0.51 4.01 3.89 1r7mB1 LEU 479 H 0.22 0.58 -0.13 -0.55 8.37 8.49 1r7mB1 LEU 479 HA 0.44 -0.01 0.33 -0.75 4.35 4.35 1r7mB1 LEU 479 HB2 0.20 0.20 0.16 -0.04 1.64 2.16 1r7mB1 LEU 479 HB3 0.16 -0.01 -0.10 -0.04 1.64 1.65 1r7mB1 LEU 479 HG 0.17 -0.02 -0.06 -0.04 1.64 1.68 1r7mB1 LEU 479 HD13 0.44 -0.01 -0.06 -0.04 0.93 1.27 1r7mB1 LEU 479 HD23 0.19 0.02 -0.13 -0.04 0.89 0.93 1r7mB1 ARG 480 H 0.13 0.53 -0.31 -0.55 8.46 8.26 1r7mB1 ARG 480 HA 0.10 0.11 0.56 -0.75 4.34 4.36 1r7mB1 ARG 480 HB2 0.09 0.09 0.24 -0.04 1.90 2.27 1r7mB1 ARG 480 HB3 0.07 -0.09 0.05 -0.04 1.80 1.79 1r7mB1 ARG 480 HG2 0.10 0.02 0.19 -0.04 1.67 1.94 1r7mB1 ARG 480 HG3 0.11 0.21 0.14 -0.04 1.67 2.09 1r7mB1 ARG 480 HD2 0.12 0.17 0.13 -0.04 3.22 3.61 1r7mB1 ARG 480 HD3 0.09 -0.08 -0.01 -0.04 3.22 3.18 1r7mB1 ASN 481 H 0.07 0.61 0.11 -0.55 8.53 8.77 1r7mB1 ASN 481 HA 0.02 0.06 0.49 -0.75 4.76 4.58 1r7mB1 ASN 481 HB2 0.01 -0.05 0.17 -0.04 2.88 2.97 1r7mB1 ASN 481 HB3 -0.01 -0.03 0.03 -0.04 2.79 2.74 1r7mB1 ASN 481 HD21 0.04 -0.08 0.01 -0.04 7.03 6.97 1r7mB1 ASN 481 HD22 0.04 -0.09 -0.12 -0.04 7.74 7.53 1r7mB1 LYS 482 H -0.02 0.62 0.12 -0.55 8.42 8.59 1r7mB1 LYS 482 HA -0.20 0.06 0.48 -0.75 4.32 3.91 1r7mB1 LYS 482 HB2 -0.18 -0.12 0.08 -0.04 1.87 1.61 1r7mB1 LYS 482 HB3 -0.33 0.03 0.00 -0.04 1.79 1.45 1r7mB1 LYS 482 HG2 -1.54 -0.00 -0.21 -0.04 1.46 -0.33 1r7mB1 LYS 482 HG3 -0.43 -0.03 0.04 -0.04 1.46 1.00 1r7mB1 LYS 482 HD2 -0.16 -0.05 0.02 -0.04 1.69 1.46 1r7mB1 LYS 482 HD3 -0.15 -0.02 -0.15 -0.04 1.68 1.33 1r7mB1 LYS 482 HE2 -0.07 0.07 -0.01 -0.04 2.99 2.93 1r7mB1 LYS 482 HE3 -0.19 -0.10 -0.02 -0.04 2.99 2.64 1r7mB1 PHE 483 H 0.08 0.28 -0.17 -0.55 8.34 7.98 1r7mB1 PHE 483 HA 0.04 0.21 0.92 -0.75 4.62 5.03 1r7mB1 PHE 483 HB2 0.08 0.09 0.05 -0.04 3.15 3.33 1r7mB1 PHE 483 HB3 0.06 -0.03 0.07 -0.04 3.06 3.12 1r7mB1 PHE 483 HD2 0.07 -0.00 -0.05 -0.04 7.28 7.26 1r7mB1 PHE 483 HE2 0.08 -0.04 -0.12 -0.04 7.38 7.25 1r7mB1 PHE 483 HZ 0.07 0.19 -0.14 -0.04 7.32 7.40 1r7mB1 GLN 484 H 0.08 0.23 -0.37 -0.55 8.47 7.87 1r7mB1 GLN 484 HA 0.07 0.27 0.38 -0.75 4.36 4.32 1r7mB1 GLN 484 HB2 0.07 0.08 -0.04 -0.04 2.15 2.22 1r7mB1 GLN 484 HB3 0.05 -0.10 0.14 -0.04 2.02 2.06 1r7mB1 GLN 484 HG2 0.02 -0.01 -0.47 -0.04 2.40 1.91 1r7mB1 GLN 484 HG3 0.03 -0.06 -0.16 -0.04 2.39 2.16 1r7mB1 GLN 484 HE21 0.00 -0.18 0.10 -0.04 6.97 6.85 1r7mB1 GLN 484 HE22 -0.00 0.49 0.07 -0.04 7.69 8.21 1r7mB1 LEU 485 H 0.14 0.30 -0.19 -0.55 8.37 8.08 1r7mB1 LEU 485 HA 0.06 0.09 0.66 -0.75 4.35 4.41 1r7mB1 LEU 485 HB2 0.09 -0.02 -0.11 -0.04 1.64 1.56 1r7mB1 LEU 485 HB3 0.00 -0.06 -0.16 -0.04 1.64 1.38 1r7mB1 LEU 485 HG 0.20 0.12 -0.21 -0.04 1.64 1.71 1r7mB1 LEU 485 HD13 0.12 -0.02 -0.10 -0.04 0.93 0.90 1r7mB1 LEU 485 HD23 0.11 -0.00 -0.10 -0.04 0.89 0.85 1r7mB1 ASN 486 H 0.02 0.13 0.09 -0.55 8.53 8.23 1r7mB1 ASN 486 HA 0.08 0.16 0.61 -0.75 4.76 4.85 1r7mB1 ASN 486 HB2 0.05 0.07 0.08 -0.04 2.88 3.05 1r7mB1 ASN 486 HB3 0.03 -0.12 0.20 -0.04 2.79 2.87 1r7mB1 ASN 486 HD21 0.13 0.01 -0.02 -0.04 7.03 7.10 1r7mB1 ASN 486 HD22 0.07 -0.04 0.01 -0.04 7.74 7.75 1r7mB1 CYS 487 H 0.09 0.44 0.19 -0.55 8.50 8.67 1r7mB1 CYS 487 HA -0.13 0.21 1.00 -0.75 4.58 4.90 1r7mB1 CYS 487 HB2 -0.12 0.04 -0.11 -0.04 2.97 2.74 1r7mB1 CYS 487 HB3 -0.11 -0.09 -0.26 -0.04 2.97 2.47 1r7mB1 TYR 488 H -0.30 0.59 0.35 -0.55 8.29 8.38 1r7mB1 TYR 488 HA 0.06 0.07 0.56 -0.75 4.56 4.49 1r7mB1 TYR 488 HB2 0.03 -0.03 0.13 -0.04 3.06 3.15 1r7mB1 TYR 488 HB3 0.04 0.11 -0.04 -0.04 2.98 3.05 1r7mB1 TYR 488 HD2 0.00 0.13 -0.33 -0.04 7.15 6.91 1r7mB1 TYR 488 HE2 -0.11 -0.02 -0.09 -0.04 6.85 6.59 1r7mB1 VAL 489 H 0.23 0.10 0.16 -0.55 8.24 8.17 1r7mB1 VAL 489 HA 0.08 0.23 0.67 -0.75 4.13 4.36 1r7mB1 VAL 489 HB 0.21 -0.04 0.10 -0.04 2.12 2.35 1r7mB1 VAL 489 HG13 0.22 -0.00 -0.05 -0.04 0.97 1.10 1r7mB1 VAL 489 HG23 0.14 -0.01 -0.04 -0.04 0.95 1.00 1r7mB1 LYS 490 H 0.07 0.59 0.44 -0.55 8.42 8.96 1r7mB1 LYS 490 HA 0.09 0.12 0.68 -0.75 4.32 4.45 1r7mB1 LYS 490 HB2 -0.01 0.02 -0.06 -0.04 1.87 1.77 1r7mB1 LYS 490 HB3 0.01 -0.03 0.15 -0.04 1.79 1.87 1r7mB1 LYS 490 HG2 -0.06 0.20 -0.23 -0.04 1.46 1.32 1r7mB1 LYS 490 HG3 -0.36 -0.01 -0.17 -0.04 1.46 0.88 1r7mB1 LYS 490 HD2 -0.61 0.01 -0.02 -0.04 1.69 1.02 1r7mB1 LYS 490 HD3 -0.17 -0.02 0.04 -0.04 1.68 1.49 1r7mB1 LYS 490 HE2 -0.33 -0.00 -0.03 -0.04 2.99 2.59 1r7mB1 LYS 490 HE3 -1.18 0.00 -0.08 -0.04 2.99 1.68 1r7mB1 ILE 491 H 0.12 0.19 0.17 -0.55 8.25 8.18 1r7mB1 ILE 491 HA 0.11 0.46 1.07 -0.75 4.18 5.06 1r7mB1 ILE 491 HB 0.14 -0.13 -0.12 -0.04 1.89 1.73 1r7mB1 ILE 491 HG12 0.12 -0.03 0.02 -0.04 1.49 1.56 1r7mB1 ILE 491 HG13 0.11 -0.02 -0.15 -0.04 1.21 1.10 1r7mB1 ILE 491 HG23 0.29 0.01 -0.38 -0.04 0.93 0.80 1r7mB1 ILE 491 HD13 0.09 0.00 -0.07 -0.04 0.88 0.87 1r7mB1 ASN 492 H 0.08 0.62 0.18 -0.55 8.53 8.86 1r7mB1 ASN 492 HA 0.09 0.07 0.67 -0.75 4.76 4.83 1r7mB1 ASN 492 HB2 0.12 0.06 -0.19 -0.04 2.88 2.84 1r7mB1 ASN 492 HB3 0.07 0.05 0.00 -0.04 2.79 2.86 1r7mB1 ASN 492 HD21 0.03 0.01 -0.00 -0.04 7.03 7.02 1r7mB1 ASN 492 HD22 0.07 0.02 0.09 -0.04 7.74 7.88 1r7mB1 LYS 493 H 0.05 0.18 0.12 -0.55 8.42 8.22 1r7mB1 LYS 493 HA 0.03 0.04 0.33 -0.75 4.32 3.97 1r7mB1 LYS 493 HB2 0.03 0.20 -0.10 -0.04 1.87 1.96 1r7mB1 LYS 493 HB3 0.02 0.04 0.24 -0.04 1.79 2.05 1r7mB1 LYS 493 HG2 0.02 -0.06 -0.06 -0.04 1.46 1.32 1r7mB1 LYS 493 HG3 0.01 0.05 -0.03 -0.04 1.46 1.45 1r7mB1 LYS 493 HD2 0.02 0.02 0.06 -0.04 1.69 1.75 1r7mB1 LYS 493 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 1r7mB1 LYS 493 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 1r7mB1 LYS 493 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1r7mB1 ASN 494 H 0.07 -0.01 -0.30 -0.55 8.53 7.74 1r7mB1 ASN 494 HA 0.11 -0.04 0.17 -0.75 4.76 4.25 1r7mB1 ASN 494 HB2 0.06 0.21 -0.01 -0.04 2.88 3.10 1r7mB1 ASN 494 HB3 0.09 -0.01 0.14 -0.04 2.79 2.96 1r7mB1 ASN 494 HD21 0.05 0.01 -0.04 -0.04 7.03 7.01 1r7mB1 ASN 494 HD22 0.07 0.00 -0.01 -0.04 7.74 7.76 1r7mB1 LYS 495 H 0.07 0.33 -0.48 -0.55 8.42 7.78 1r7mB1 LYS 495 HA 0.03 0.19 0.88 -0.75 4.32 4.67 1r7mB1 LYS 495 HB2 0.02 0.13 0.12 -0.04 1.87 2.09 1r7mB1 LYS 495 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.76 1r7mB1 LYS 495 HG2 0.00 -0.03 0.10 -0.04 1.46 1.49 1r7mB1 LYS 495 HG3 0.00 0.09 0.18 -0.04 1.46 1.69 1r7mB1 LYS 495 HD2 0.05 -0.03 -0.45 -0.04 1.69 1.23 1r7mB1 LYS 495 HD3 0.03 0.06 0.00 -0.04 1.68 1.73 1r7mB1 LYS 495 HE2 0.04 -0.01 0.04 -0.04 2.99 3.02 1r7mB1 LYS 495 HE3 0.04 -0.07 0.01 -0.04 2.99 2.92 1r7mB1 PRO 496 HA -0.09 0.29 0.70 -0.51 4.44 4.83 1r7mB1 PRO 496 HB2 -0.33 -0.02 -0.09 -0.04 2.28 1.80 1r7mB1 PRO 496 HB3 -1.30 -0.06 0.04 -0.04 2.02 0.66 1r7mB1 PRO 496 HG2 -0.29 0.15 -0.09 -0.04 2.03 1.76 1r7mB1 PRO 496 HG3 -1.09 -0.15 -0.04 -0.04 2.03 0.71 1r7mB1 PRO 496 HD2 -0.14 0.21 0.17 -0.04 3.68 3.88 1r7mB1 PRO 496 HD3 -0.22 0.11 0.28 -0.04 3.65 3.78 1r7mB1 ILE 497 H 0.02 0.59 0.33 -0.55 8.25 8.65 1r7mB1 ILE 497 HA 0.04 0.01 0.83 -0.75 4.18 4.30 1r7mB1 ILE 497 HB 0.06 0.13 -0.01 -0.04 1.89 2.03 1r7mB1 ILE 497 HG12 0.09 -0.02 -0.44 -0.04 1.49 1.08 1r7mB1 ILE 497 HG13 0.06 -0.07 -0.44 -0.04 1.21 0.71 1r7mB1 ILE 497 HG23 0.06 -0.01 -0.24 -0.04 0.93 0.70 1r7mB1 ILE 497 HD13 0.21 0.01 -0.25 -0.04 0.88 0.81 1r7mB1 ILE 498 H 0.02 0.58 0.27 -0.55 8.25 8.58 1r7mB1 ILE 498 HA 0.00 0.17 0.85 -0.75 4.18 4.45 1r7mB1 ILE 498 HB -0.09 -0.04 0.08 -0.04 1.89 1.80 1r7mB1 ILE 498 HG12 0.12 0.01 -0.20 -0.04 1.49 1.38 1r7mB1 ILE 498 HG13 0.14 -0.03 -0.12 -0.04 1.21 1.16 1r7mB1 ILE 498 HG23 -0.06 0.00 -0.27 -0.04 0.93 0.56 1r7mB1 ILE 498 HD13 0.28 0.01 -0.14 -0.04 0.88 0.99 1r7mB1 TYR 499 H -0.11 0.65 0.29 -0.55 8.29 8.58 1r7mB1 TYR 499 HA -0.30 0.23 0.89 -0.75 4.56 4.62 1r7mB1 TYR 499 HB2 -0.48 -0.02 -0.06 -0.04 3.06 2.46 1r7mB1 TYR 499 HB3 -0.72 0.12 0.15 -0.04 2.98 2.48 1r7mB1 TYR 499 HD2 -1.17 -0.00 -0.14 -0.04 7.15 5.80 1r7mB1 TYR 499 HE2 -1.03 -0.04 -0.09 -0.04 6.85 5.66 1r7mB1 ILE 500 H -0.59 0.89 0.26 -0.55 8.25 8.26 1r7mB1 ILE 500 HA -0.37 0.16 0.88 -0.75 4.18 4.10 1r7mB1 ILE 500 HB -0.51 -0.10 0.11 -0.04 1.89 1.35 1r7mB1 ILE 500 HG12 -0.32 -0.00 -0.30 -0.04 1.49 0.83 1r7mB1 ILE 500 HG13 -0.41 0.04 -0.34 -0.04 1.21 0.45 1r7mB1 ILE 500 HG23 -0.35 0.02 -0.19 -0.04 0.93 0.37 1r7mB1 ILE 500 HD13 -0.82 0.00 -0.19 -0.04 0.88 -0.17 1r7mB1 ASP 501 H -0.29 0.64 0.26 -0.55 8.40 8.46 1r7mB1 ASP 501 HA -0.49 0.00 0.47 -0.75 4.63 3.85 1r7mB1 ASP 501 HB2 0.05 0.14 0.14 -0.04 2.71 2.99 1r7mB1 ASP 501 HB3 -0.03 -0.01 0.14 -0.04 2.70 2.77 1r7mB1 SER 502 H -0.14 0.13 0.17 -0.55 8.46 8.08 1r7mB1 SER 502 HA -0.05 0.31 0.18 -0.75 4.49 4.17 1r7mB1 SER 502 HB2 -0.05 0.13 0.08 -0.04 3.95 4.07 1r7mB1 SER 502 HB3 -0.07 -0.24 0.08 -0.04 3.93 3.65 1r7mB1 MET 503 H -0.01 0.05 -0.27 -0.55 8.47 7.70 1r7mB1 MET 503 HA 0.02 0.06 0.36 -0.75 4.52 4.21 1r7mB1 MET 503 HB2 0.02 -0.01 0.10 -0.04 2.15 2.22 1r7mB1 MET 503 HB3 0.02 -0.02 0.01 -0.04 2.03 2.01 1r7mB1 MET 503 HG2 0.03 0.05 -0.04 -0.04 2.63 2.62 1r7mB1 MET 503 HG3 0.02 0.00 0.08 -0.04 2.56 2.63 1r7mB1 MET 503 HE3 0.03 0.01 -0.04 -0.04 2.10 2.06 1r7mB1 SER 504 H -0.01 0.65 -0.61 -0.55 8.46 7.94 1r7mB1 SER 504 HA 0.03 0.19 0.94 -0.75 4.49 4.90 1r7mB1 SER 504 HB2 -0.05 0.18 0.03 -0.04 3.95 4.07 1r7mB1 SER 504 HB3 0.02 -0.00 0.18 -0.04 3.93 4.08 1r7mB1 TYR 505 H 0.12 0.85 0.06 -0.55 8.29 8.76 1r7mB1 TYR 505 HA -0.00 0.05 0.39 -0.75 4.56 4.25 1r7mB1 TYR 505 HB2 -0.07 0.08 0.27 -0.04 3.06 3.30 1r7mB1 TYR 505 HB3 -0.04 -0.07 0.22 -0.04 2.98 3.06 1r7mB1 TYR 505 HD2 -0.07 -0.00 0.00 -0.04 7.15 7.04 1r7mB1 TYR 505 HE2 -0.17 0.02 -0.04 -0.04 6.85 6.62 1r7mB1 LEU 506 H 0.11 0.19 -0.04 -0.55 8.37 8.07 1r7mB1 LEU 506 HA -0.11 0.05 0.36 -0.75 4.35 3.89 1r7mB1 LEU 506 HB2 0.04 0.01 0.09 -0.04 1.64 1.75 1r7mB1 LEU 506 HB3 0.02 0.05 -0.07 -0.04 1.64 1.61 1r7mB1 LEU 506 HG 0.05 -0.00 0.05 -0.04 1.64 1.70 1r7mB1 LEU 506 HD13 0.05 0.01 0.02 -0.04 0.93 0.96 1r7mB1 LEU 506 HD23 0.03 0.00 0.01 -0.04 0.89 0.89 1r7mB1 ILE 507 H 0.02 0.12 -0.37 -0.55 8.25 7.47 1r7mB1 ILE 507 HA 0.00 0.03 0.40 -0.75 4.18 3.86 1r7mB1 ILE 507 HB 0.05 0.09 0.11 -0.04 1.89 2.11 1r7mB1 ILE 507 HG12 0.03 -0.02 0.02 -0.04 1.49 1.48 1r7mB1 ILE 507 HG13 0.03 -0.11 0.04 -0.04 1.21 1.14 1r7mB1 ILE 507 HG23 0.07 0.03 -0.11 -0.04 0.93 0.88 1r7mB1 ILE 507 HD13 0.05 0.02 0.05 -0.04 0.88 0.96 1r7mB1 PHE 508 H 0.06 0.52 -0.06 -0.55 8.34 8.31 1r7mB1 PHE 508 HA -0.17 0.01 0.38 -0.75 4.62 4.09 1r7mB1 PHE 508 HB2 -0.16 -0.00 0.06 -0.04 3.15 3.01 1r7mB1 PHE 508 HB3 -0.28 0.10 0.17 -0.04 3.06 3.01 1r7mB1 PHE 508 HD2 -0.30 0.02 -0.10 -0.04 7.28 6.86 1r7mB1 PHE 508 HE2 -0.70 0.00 -0.11 -0.04 7.38 6.53 1r7mB1 PHE 508 HZ -0.28 0.01 -0.10 -0.04 7.32 6.90 1r7mB1 TYR 509 H -0.23 0.82 0.01 -0.55 8.29 8.33 1r7mB1 TYR 509 HA -0.52 0.00 0.36 -0.75 4.56 3.65 1r7mB1 TYR 509 HB2 -1.00 0.02 0.03 -0.04 3.06 2.06 1r7mB1 TYR 509 HB3 -0.43 0.03 0.13 -0.04 2.98 2.67 1r7mB1 TYR 509 HD2 -0.19 0.01 -0.06 -0.04 7.15 6.87 1r7mB1 TYR 509 HE2 -0.05 0.00 -0.06 -0.04 6.85 6.70 1r7mB1 ASN 510 H -0.09 0.64 -0.03 -0.55 8.53 8.50 1r7mB1 ASN 510 HA -0.29 -0.02 0.40 -0.75 4.76 4.09 1r7mB1 ASN 510 HB2 -0.05 0.12 0.12 -0.04 2.88 3.03 1r7mB1 ASN 510 HB3 -0.07 -0.05 0.04 -0.04 2.79 2.68 1r7mB1 ASN 510 HD21 0.04 -0.10 -0.00 -0.04 7.03 6.92 1r7mB1 ASN 510 HD22 0.01 0.02 -0.05 -0.04 7.74 7.68 1r7mB1 LEU 511 H -0.22 0.41 -0.41 -0.55 8.37 7.60 1r7mB1 LEU 511 HA -0.07 0.01 0.46 -0.75 4.35 3.99 1r7mB1 LEU 511 HB2 -0.33 0.21 0.17 -0.04 1.64 1.66 1r7mB1 LEU 511 HB3 -0.23 -0.13 0.02 -0.04 1.64 1.26 1r7mB1 LEU 511 HG -0.02 0.11 0.07 -0.04 1.64 1.76 1r7mB1 LEU 511 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.74 1r7mB1 LEU 511 HD23 0.12 -0.03 0.03 -0.04 0.89 0.97 1r7mB1 ILE 512 H -0.45 0.40 -0.13 -0.55 8.25 7.51 1r7mB1 ILE 512 HA -0.01 0.12 0.73 -0.75 4.18 4.27 1r7mB1 ILE 512 HB -0.22 -0.12 0.02 -0.04 1.89 1.53 1r7mB1 ILE 512 HG12 -0.70 0.19 0.12 -0.04 1.49 1.06 1r7mB1 ILE 512 HG13 -0.43 0.01 -0.31 -0.04 1.21 0.44 1r7mB1 ILE 512 HG23 -0.65 0.04 -0.16 -0.04 0.93 0.12 1r7mB1 ILE 512 HD13 -0.80 -0.02 -0.12 -0.04 0.88 -0.10 1r7mB1 LYS 513 H -0.48 0.63 0.01 -0.55 8.42 8.03 1r7mB1 LYS 513 HA -0.42 -0.04 0.33 -0.75 4.32 3.44 1r7mB1 LYS 513 HB2 -1.15 -0.04 0.01 -0.04 1.87 0.66 1r7mB1 LYS 513 HB3 -0.46 0.12 0.11 -0.04 1.79 1.52 1r7mB1 LYS 513 HG2 -0.26 -0.06 -0.06 -0.04 1.46 1.04 1r7mB1 LYS 513 HG3 -0.23 0.02 -0.21 -0.04 1.46 1.00 1r7mB1 LYS 513 HD2 -0.11 -0.04 -0.13 -0.04 1.69 1.36 1r7mB1 LYS 513 HD3 -0.20 0.03 -0.22 -0.04 1.68 1.25 1r7mB1 LYS 513 HE2 -0.45 0.02 0.01 -0.04 2.99 2.52 1r7mB1 LYS 513 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 1r7mB1 PRO 514 HA -0.25 0.02 0.35 -0.51 4.44 4.04 1r7mB1 PRO 514 HB2 -1.16 -0.01 -0.05 -0.04 2.28 1.02 1r7mB1 PRO 514 HB3 -0.44 -0.04 0.04 -0.04 2.02 1.54 1r7mB1 PRO 514 HG2 -0.20 0.05 0.00 -0.04 2.03 1.85 1r7mB1 PRO 514 HG3 -0.21 -0.02 0.02 -0.04 2.03 1.79 1r7mB1 PRO 514 HD2 -0.14 0.15 -0.52 -0.04 3.68 3.13 1r7mB1 PRO 514 HD3 -0.24 0.16 -0.02 -0.04 3.65 3.51 1r7mB1 TYR 515 H -0.04 0.46 -0.30 -0.55 8.29 7.85 1r7mB1 TYR 515 HA -0.00 0.20 0.89 -0.75 4.56 4.90 1r7mB1 TYR 515 HB2 -0.04 0.03 -0.02 -0.04 3.06 2.99 1r7mB1 TYR 515 HB3 0.09 -0.08 0.06 -0.04 2.98 3.00 1r7mB1 TYR 515 HD2 0.03 0.10 -0.01 -0.04 7.15 7.24 1r7mB1 TYR 515 HE2 0.01 0.10 -0.04 -0.04 6.85 6.87 1r7mB1 LEU 516 H -0.06 0.35 -0.07 -0.55 8.37 8.04 1r7mB1 LEU 516 HA -0.13 0.03 0.58 -0.75 4.35 4.07 1r7mB1 LEU 516 HB2 -0.05 0.03 -0.13 -0.04 1.64 1.44 1r7mB1 LEU 516 HB3 -0.03 -0.02 -0.03 -0.04 1.64 1.52 1r7mB1 LEU 516 HG -0.11 0.11 -0.17 -0.04 1.64 1.43 1r7mB1 LEU 516 HD13 -0.11 0.01 0.01 -0.04 0.93 0.80 1r7mB1 LEU 516 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 1r7mB1 ILE 517 H -0.20 0.05 0.12 -0.55 8.25 7.67 1r7mB1 ILE 517 HA -0.13 0.24 0.59 -0.75 4.18 4.12 1r7mB1 ILE 517 HB -0.17 -0.02 0.05 -0.04 1.89 1.71 1r7mB1 ILE 517 HG12 -0.20 0.04 -0.04 -0.04 1.49 1.25 1r7mB1 ILE 517 HG13 -0.11 -0.22 -0.49 -0.04 1.21 0.34 1r7mB1 ILE 517 HG23 -0.65 0.04 -0.01 -0.04 0.93 0.27 1r7mB1 ILE 517 HD13 -0.09 0.01 -0.18 -0.04 0.88 0.57 1r7mB1 PRO 518 HA -0.01 0.14 0.43 -0.51 4.44 4.49 1r7mB1 PRO 518 HB2 -0.01 -0.06 0.13 -0.04 2.28 2.30 1r7mB1 PRO 518 HB3 -0.00 0.07 0.09 -0.04 2.02 2.13 1r7mB1 PRO 518 HG2 -0.02 0.05 0.09 -0.04 2.03 2.11 1r7mB1 PRO 518 HG3 -0.02 0.12 0.09 -0.04 2.03 2.18 1r7mB1 PRO 518 HD2 -0.05 0.04 0.18 -0.04 3.68 3.80 1r7mB1 PRO 518 HD3 -0.06 0.24 0.22 -0.04 3.65 4.02 1r7mB1 GLN 519 H -0.02 0.14 -0.09 -0.55 8.47 7.96 1r7mB1 GLN 519 HA 0.06 0.12 0.36 -0.75 4.36 4.15 1r7mB1 GLN 519 HB2 0.02 0.01 0.19 -0.04 2.15 2.33 1r7mB1 GLN 519 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1r7mB1 GLN 519 HG2 -0.03 0.04 -0.14 -0.04 2.40 2.23 1r7mB1 GLN 519 HG3 -0.02 -0.11 -0.00 -0.04 2.39 2.22 1r7mB1 GLN 519 HE21 -0.02 0.06 0.02 -0.04 6.97 7.00 1r7mB1 GLN 519 HE22 -0.02 -0.01 0.03 -0.04 7.69 7.65 1r7mB1 MET 520 H -0.02 0.36 -0.92 -0.55 8.47 7.35 1r7mB1 MET 520 HA -0.07 0.17 0.83 -0.75 4.52 4.69 1r7mB1 MET 520 HB2 -0.21 -0.15 -0.16 -0.04 2.15 1.59 1r7mB1 MET 520 HB3 -0.16 0.11 -0.04 -0.04 2.03 1.90 1r7mB1 MET 520 HG2 -0.45 -0.03 0.04 -0.04 2.63 2.14 1r7mB1 MET 520 HG3 -0.36 0.03 0.09 -0.04 2.56 2.27 1r7mB1 MET 520 HE3 -1.13 0.05 0.05 -0.04 2.10 1.03 1r7mB1 MET 521 H 0.02 0.54 0.22 -0.55 8.47 8.70 1r7mB1 MET 521 HA 0.02 0.07 0.36 -0.75 4.52 4.21 1r7mB1 MET 521 HB2 0.03 0.16 0.29 -0.04 2.15 2.59 1r7mB1 MET 521 HB3 0.06 -0.03 0.03 -0.04 2.03 2.05 1r7mB1 MET 521 HG2 0.05 -0.03 -0.00 -0.04 2.63 2.61 1r7mB1 MET 521 HG3 0.07 0.01 0.03 -0.04 2.56 2.63 1r7mB1 MET 521 HE3 0.15 -0.01 -0.04 -0.04 2.10 2.16 1r7mB1 TYR 522 H 0.18 0.07 -0.32 -0.55 8.29 7.67 1r7mB1 TYR 522 HA 0.02 0.07 0.31 -0.75 4.56 4.21 1r7mB1 TYR 522 HB2 0.02 0.00 0.04 -0.04 3.06 3.07 1r7mB1 TYR 522 HB3 0.00 -0.06 0.02 -0.04 2.98 2.90 1r7mB1 TYR 522 HD2 0.01 -0.04 -0.26 -0.04 7.15 6.81 1r7mB1 TYR 522 HE2 -0.03 0.06 0.03 -0.04 6.85 6.88 1r7mB1 LYS 523 H -0.68 0.37 -0.54 -0.55 8.42 7.01 1r7mB1 LYS 523 HA -0.28 -0.01 0.34 -0.75 4.32 3.62 1r7mB1 LYS 523 HB2 -0.35 0.16 0.01 -0.04 1.87 1.65 1r7mB1 LYS 523 HB3 -0.29 -0.05 -0.17 -0.04 1.79 1.23 1r7mB1 LYS 523 HG2 -0.47 -0.06 -0.02 -0.04 1.46 0.87 1r7mB1 LYS 523 HG3 -1.09 -0.08 0.01 -0.04 1.46 0.27 1r7mB1 LYS 523 HD2 -0.63 -0.06 0.01 -0.04 1.69 0.96 1r7mB1 LYS 523 HD3 -0.75 -0.02 -0.18 -0.04 1.68 0.69 1r7mB1 LYS 523 HE2 -0.15 -0.03 0.05 -0.04 2.99 2.81 1r7mB1 LYS 523 HE3 -0.18 -0.17 0.05 -0.04 2.99 2.65 1r7mB1 LEU 524 H 0.02 0.48 -0.24 -0.55 8.37 8.08 1r7mB1 LEU 524 HA 0.20 0.06 0.50 -0.75 4.35 4.35 1r7mB1 LEU 524 HB2 0.11 0.09 0.08 -0.04 1.64 1.88 1r7mB1 LEU 524 HB3 0.19 0.01 -0.03 -0.04 1.64 1.77 1r7mB1 LEU 524 HG 0.24 -0.01 -0.04 -0.04 1.64 1.79 1r7mB1 LEU 524 HD13 0.28 -0.02 -0.04 -0.04 0.93 1.11 1r7mB1 LEU 524 HD23 0.12 -0.01 -0.11 -0.04 0.89 0.85 1r7mB1 PRO 525 HA -0.11 0.14 0.21 -0.51 4.44 4.16 1r7mB1 PRO 525 HB2 -0.45 -0.04 0.06 -0.04 2.28 1.81 1r7mB1 PRO 525 HB3 -0.22 0.13 0.09 -0.04 2.02 1.98 1r7mB1 PRO 525 HG2 -0.34 0.01 -0.05 -0.04 2.03 1.60 1r7mB1 PRO 525 HG3 -0.15 0.05 -0.02 -0.04 2.03 1.87 1r7mB1 PRO 525 HD2 -0.04 0.04 0.10 -0.04 3.68 3.72 1r7mB1 PRO 525 HD3 0.09 0.19 0.15 -0.04 3.65 4.05