============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 9 0.840 -0.133 -3.879 4.545 -99.200 -91.000 PHE 11 1.000 -6.477 4.833 2.778 -99.200 -91.000 PHE 21 1.000 -8.592 1.009 5.237 -99.200 -91.000 TRP 37 1.040 -9.136 5.765 -6.326 -99.200 -91.000 TRP6 37 1.020 -8.306 6.220 -4.166 -99.200 -91.000 TYR 38 0.840 -13.163 -3.228 -4.518 -99.200 -91.000 HIS 43 0.900 -17.710 1.056 13.678 -99.200 -91.000 PHE 48 1.000 -12.519 8.536 -2.871 -99.200 -91.000 PHE 49 1.000 -12.050 0.561 0.890 -99.200 -91.000 TYR 53 0.840 -2.964 1.268 0.763 -99.200 -91.000 HIS 62 0.900 -16.020 -9.794 -10.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2knbB1 ASP 291 H -0.01 0.16 0.03 -0.55 8.40 8.04 2knbB1 ASP 291 HA -0.00 -0.02 0.14 -0.75 4.63 3.99 2knbB1 ASP 291 HB2 -0.00 -0.00 0.01 -0.04 2.71 2.67 2knbB1 ASP 291 HB3 -0.00 -0.03 0.04 -0.04 2.70 2.67 2knbB1 GLN 292 H -0.01 0.11 0.05 -0.55 8.47 8.07 2knbB1 GLN 292 HA -0.01 0.15 0.52 -0.75 4.36 4.28 2knbB1 GLN 292 HB2 -0.01 -0.02 0.08 -0.04 2.15 2.16 2knbB1 GLN 292 HB3 -0.02 -0.07 0.12 -0.04 2.02 2.01 2knbB1 GLN 292 HG2 -0.02 -0.07 -0.05 -0.04 2.40 2.22 2knbB1 GLN 292 HG3 -0.02 0.12 -0.39 -0.04 2.39 2.06 2knbB1 GLN 292 HE21 -0.00 -0.00 0.02 -0.04 6.97 6.94 2knbB1 GLN 292 HE22 -0.01 -0.07 0.01 -0.04 7.69 7.58 2knbB1 PRO 293 HA -0.02 0.06 0.41 -0.51 4.44 4.38 2knbB1 PRO 293 HB2 -0.02 0.25 0.19 -0.04 2.28 2.65 2knbB1 PRO 293 HB3 -0.02 0.00 -0.00 -0.04 2.02 1.96 2knbB1 PRO 293 HG2 0.00 0.03 0.12 -0.04 2.03 2.15 2knbB1 PRO 293 HG3 0.01 0.08 0.08 -0.04 2.03 2.15 2knbB1 PRO 293 HD2 -0.00 0.04 0.25 -0.04 3.68 3.92 2knbB1 PRO 293 HD3 -0.00 0.30 0.37 -0.04 3.65 4.28 2knbB1 CYS 294 H -0.04 0.18 0.42 -0.55 8.50 8.52 2knbB1 CYS 294 HA -0.05 -0.05 0.96 -0.75 4.58 4.69 2knbB1 CYS 294 HB2 -0.05 0.02 0.08 -0.04 2.97 2.98 2knbB1 CYS 294 HB3 -0.04 0.05 -0.09 -0.04 2.97 2.85 2knbB1 CYS 295 H -0.09 0.67 0.39 -0.55 8.50 8.92 2knbB1 CYS 295 HA -0.07 0.09 1.11 -0.75 4.58 4.95 2knbB1 CYS 295 HB2 -0.10 -0.00 -0.17 -0.04 2.97 2.66 2knbB1 CYS 295 HB3 -0.09 -0.00 -0.16 -0.04 2.97 2.67 2knbB1 ARG 296 H -0.09 0.87 0.37 -0.55 8.46 9.06 2knbB1 ARG 296 HA -0.12 0.24 0.99 -0.75 4.34 4.69 2knbB1 ARG 296 HB2 -0.06 0.02 -0.00 -0.04 1.90 1.81 2knbB1 ARG 296 HB3 -0.07 0.01 0.17 -0.04 1.80 1.87 2knbB1 ARG 296 HG2 -0.08 -0.02 -0.54 -0.04 1.67 0.98 2knbB1 ARG 296 HG3 -0.06 0.04 -0.12 -0.04 1.67 1.48 2knbB1 ARG 296 HD2 -0.05 -0.04 -0.05 -0.04 3.22 3.04 2knbB1 ARG 296 HD3 -0.06 0.01 -0.09 -0.04 3.22 3.04 2knbB1 ALA 297 H -0.19 0.89 0.34 -0.55 8.40 8.89 2knbB1 ALA 297 HA -0.21 0.06 0.66 -0.75 4.34 4.10 2knbB1 ALA 297 HB3 -0.24 0.01 0.16 -0.04 1.41 1.30 2knbB1 LEU 298 H -0.03 0.41 0.40 -0.55 8.37 8.61 2knbB1 LEU 298 HA -0.17 0.12 0.78 -0.75 4.35 4.32 2knbB1 LEU 298 HB2 -0.27 0.08 -0.01 -0.04 1.64 1.40 2knbB1 LEU 298 HB3 -0.57 -0.02 0.07 -0.04 1.64 1.07 2knbB1 LEU 298 HG -0.11 0.06 -0.09 -0.04 1.64 1.46 2knbB1 LEU 298 HD13 -0.10 -0.00 -0.10 -0.04 0.93 0.69 2knbB1 LEU 298 HD23 -0.13 0.00 -0.05 -0.04 0.89 0.68 2knbB1 TYR 299 H 0.19 0.19 0.03 -0.55 8.29 8.15 2knbB1 TYR 299 HA 0.09 0.15 0.76 -0.75 4.56 4.81 2knbB1 TYR 299 HB2 0.16 0.06 -0.02 -0.04 3.06 3.22 2knbB1 TYR 299 HB3 0.10 -0.01 0.10 -0.04 2.98 3.13 2knbB1 TYR 299 HD2 -0.03 -0.01 0.02 -0.04 7.15 7.08 2knbB1 TYR 299 HE2 -0.04 -0.02 -0.04 -0.04 6.85 6.72 2knbB1 ASP 300 H 0.28 0.14 0.14 -0.55 8.40 8.41 2knbB1 ASP 300 HA 0.16 0.07 0.65 -0.75 4.63 4.75 2knbB1 ASP 300 HB2 0.11 -0.03 0.13 -0.04 2.71 2.87 2knbB1 ASP 300 HB3 0.09 0.01 0.13 -0.04 2.70 2.89 2knbB1 PHE 301 H -0.04 0.66 0.29 -0.55 8.34 8.69 2knbB1 PHE 301 HA -0.14 0.13 0.99 -0.75 4.62 4.85 2knbB1 PHE 301 HB2 -0.60 0.03 -0.18 -0.04 3.15 2.36 2knbB1 PHE 301 HB3 -1.83 -0.06 0.16 -0.04 3.06 1.29 2knbB1 PHE 301 HD2 -0.56 0.01 -0.11 -0.04 7.28 6.58 2knbB1 PHE 301 HE2 -0.23 -0.07 -0.16 -0.04 7.38 6.87 2knbB1 PHE 301 HZ 0.18 -0.06 -0.02 -0.04 7.32 7.38 2knbB1 GLU 302 H -0.48 0.18 0.11 -0.55 8.60 7.87 2knbB1 GLU 302 HA -0.22 0.22 0.85 -0.75 4.29 4.39 2knbB1 GLU 302 HB2 -0.22 -0.03 0.09 -0.04 2.09 1.90 2knbB1 GLU 302 HB3 -0.16 0.05 -0.06 -0.04 1.99 1.78 2knbB1 GLU 302 HG2 -0.11 -0.06 -0.23 -0.04 2.34 1.90 2knbB1 GLU 302 HG3 -0.09 0.01 -0.05 -0.04 2.34 2.17 2knbB1 PRO 303 HA -0.19 0.04 0.38 -0.51 4.44 4.16 2knbB1 PRO 303 HB2 -0.06 0.08 0.20 -0.04 2.28 2.46 2knbB1 PRO 303 HB3 -0.01 0.11 -0.10 -0.04 2.02 1.98 2knbB1 PRO 303 HG2 -0.06 0.03 0.09 -0.04 2.03 2.05 2knbB1 PRO 303 HG3 -0.03 0.02 0.10 -0.04 2.03 2.08 2knbB1 PRO 303 HD2 -0.11 0.08 0.13 -0.04 3.68 3.74 2knbB1 PRO 303 HD3 -0.10 0.16 0.22 -0.04 3.65 3.88 2knbB1 GLU 304 H -0.24 0.51 0.10 -0.55 8.60 8.42 2knbB1 GLU 304 HA -0.08 0.08 0.40 -0.75 4.29 3.94 2knbB1 GLU 304 HB2 -0.05 -0.01 0.07 -0.04 2.09 2.06 2knbB1 GLU 304 HB3 -0.10 -0.00 0.05 -0.04 1.99 1.89 2knbB1 GLU 304 HG2 -0.16 0.05 0.16 -0.04 2.34 2.35 2knbB1 GLU 304 HG3 -0.02 -0.02 -0.09 -0.04 2.34 2.17 2knbB1 ASN 305 H -0.04 0.03 -0.29 -0.55 8.53 7.68 2knbB1 ASN 305 HA -0.00 0.21 0.90 -0.75 4.76 5.12 2knbB1 ASN 305 HB2 0.08 -0.04 -0.02 -0.04 2.88 2.86 2knbB1 ASN 305 HB3 0.05 0.06 0.02 -0.04 2.79 2.88 2knbB1 ASN 305 HD21 0.05 -0.00 -0.04 -0.04 7.03 7.00 2knbB1 ASN 305 HD22 0.04 -0.01 0.04 -0.04 7.74 7.77 2knbB1 GLU 306 H -0.00 0.13 0.13 -0.55 8.60 8.31 2knbB1 GLU 306 HA -0.05 0.12 0.57 -0.75 4.29 4.17 2knbB1 GLU 306 HB2 -0.00 -0.02 0.16 -0.04 2.09 2.19 2knbB1 GLU 306 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 2knbB1 GLU 306 HG2 -0.02 0.05 0.03 -0.04 2.34 2.35 2knbB1 GLU 306 HG3 -0.01 0.00 0.05 -0.04 2.34 2.34 2knbB1 GLY 307 H -0.12 0.22 0.20 -0.55 8.43 8.19 2knbB1 GLY 307 HA2 -0.23 0.05 0.39 -0.51 4.01 3.71 2knbB1 GLY 307 HA3 -0.33 0.15 0.75 -0.51 4.01 4.07 2knbB1 GLU 308 H -0.27 0.24 -0.40 -0.55 8.60 7.62 2knbB1 GLU 308 HA -0.43 0.27 0.58 -0.75 4.29 3.95 2knbB1 GLU 308 HB2 -0.04 0.19 0.10 -0.04 2.09 2.30 2knbB1 GLU 308 HB3 0.27 0.01 -0.12 -0.04 1.99 2.11 2knbB1 GLU 308 HG2 0.36 0.07 -0.04 -0.04 2.34 2.69 2knbB1 GLU 308 HG3 0.02 -0.01 -0.17 -0.04 2.34 2.13 2knbB1 LEU 309 H 0.16 0.58 0.12 -0.55 8.37 8.68 2knbB1 LEU 309 HA 0.10 0.11 0.64 -0.75 4.35 4.44 2knbB1 LEU 309 HB2 0.21 -0.10 -0.27 -0.04 1.64 1.43 2knbB1 LEU 309 HB3 0.46 -0.02 -0.19 -0.04 1.64 1.85 2knbB1 LEU 309 HG 0.23 0.09 -0.43 -0.04 1.64 1.48 2knbB1 LEU 309 HD13 0.11 -0.01 -0.30 -0.04 0.93 0.68 2knbB1 LEU 309 HD23 0.21 0.02 -0.40 -0.04 0.89 0.68 2knbB1 GLY 310 H 0.10 0.17 0.09 -0.55 8.43 8.24 2knbB1 GLY 310 HA2 0.11 0.13 0.44 -0.51 4.01 4.18 2knbB1 GLY 310 HA3 0.02 -0.01 0.32 -0.51 4.01 3.83 2knbB1 PHE 311 H -0.27 0.52 0.36 -0.55 8.34 8.39 2knbB1 PHE 311 HA 0.02 0.11 0.64 -0.75 4.62 4.63 2knbB1 PHE 311 HB2 -0.03 -0.03 0.06 -0.04 3.15 3.10 2knbB1 PHE 311 HB3 -0.05 0.07 -0.22 -0.04 3.06 2.82 2knbB1 PHE 311 HD2 -0.09 0.09 -0.35 -0.04 7.28 6.89 2knbB1 PHE 311 HE2 -0.30 0.02 -0.12 -0.04 7.38 6.94 2knbB1 PHE 311 HZ -0.29 -0.02 -0.16 -0.04 7.32 6.81 2knbB1 LYS 312 H 0.21 0.14 0.13 -0.55 8.42 8.35 2knbB1 LYS 312 HA 0.13 0.11 0.94 -0.75 4.32 4.75 2knbB1 LYS 312 HB2 0.07 0.03 -0.03 -0.04 1.87 1.89 2knbB1 LYS 312 HB3 0.06 -0.00 0.07 -0.04 1.79 1.88 2knbB1 LYS 312 HG2 0.05 -0.06 -0.26 -0.04 1.46 1.15 2knbB1 LYS 312 HG3 0.03 0.04 -0.06 -0.04 1.46 1.42 2knbB1 LYS 312 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 2knbB1 LYS 312 HD3 0.04 -0.05 0.03 -0.04 1.68 1.66 2knbB1 LYS 312 HE2 0.01 0.23 -0.32 -0.04 2.99 2.87 2knbB1 LYS 312 HE3 0.00 -0.00 -0.17 -0.04 2.99 2.78 2knbB1 GLU 313 H 0.10 0.07 -0.00 -0.55 8.60 8.23 2knbB1 GLU 313 HA 0.10 0.10 0.15 -0.75 4.29 3.88 2knbB1 GLU 313 HB2 0.09 -0.09 -0.10 -0.04 2.09 1.95 2knbB1 GLU 313 HB3 0.05 -0.01 0.03 -0.04 1.99 2.02 2knbB1 GLU 313 HG2 -0.01 0.03 -0.19 -0.04 2.34 2.13 2knbB1 GLU 313 HG3 -0.02 0.08 -0.48 -0.04 2.34 1.88 2knbB1 GLY 314 H -0.00 0.76 0.33 -0.55 8.43 8.97 2knbB1 GLY 314 HA2 -0.03 0.02 0.33 -0.51 4.01 3.82 2knbB1 GLY 314 HA3 -0.00 0.11 0.71 -0.51 4.01 4.32 2knbB1 ASP 315 H 0.00 0.27 0.11 -0.55 8.40 8.24 2knbB1 ASP 315 HA -0.00 0.11 0.65 -0.75 4.63 4.63 2knbB1 ASP 315 HB2 0.08 0.31 0.15 -0.04 2.71 3.20 2knbB1 ASP 315 HB3 -0.06 -0.04 -0.01 -0.04 2.70 2.54 2knbB1 ILE 316 H -0.02 0.17 0.19 -0.55 8.25 8.05 2knbB1 ILE 316 HA -0.11 0.27 1.06 -0.75 4.18 4.65 2knbB1 ILE 316 HB -0.03 -0.04 0.19 -0.04 1.89 1.97 2knbB1 ILE 316 HG12 -0.03 0.03 -0.02 -0.04 1.49 1.44 2knbB1 ILE 316 HG13 -0.03 -0.01 0.00 -0.04 1.21 1.14 2knbB1 ILE 316 HG23 -0.05 0.00 -0.12 -0.04 0.93 0.72 2knbB1 ILE 316 HD13 -0.05 0.00 -0.12 -0.04 0.88 0.67 2knbB1 ILE 317 H -0.19 0.68 0.35 -0.55 8.25 8.55 2knbB1 ILE 317 HA -0.09 0.20 0.86 -0.75 4.18 4.40 2knbB1 ILE 317 HB -0.29 -0.08 -0.07 -0.04 1.89 1.40 2knbB1 ILE 317 HG12 -0.44 0.03 -0.25 -0.04 1.49 0.78 2knbB1 ILE 317 HG13 -0.46 0.02 -0.21 -0.04 1.21 0.52 2knbB1 ILE 317 HG23 -0.13 0.01 -0.29 -0.04 0.93 0.48 2knbB1 ILE 317 HD13 -1.64 -0.01 -0.21 -0.04 0.88 -1.03 2knbB1 THR 318 H -0.01 0.68 0.31 -0.55 8.28 8.71 2knbB1 THR 318 HA -0.02 0.21 0.87 -0.75 4.39 4.69 2knbB1 THR 318 HB 0.01 -0.15 0.26 -0.04 4.32 4.40 2knbB1 THR 318 HG23 -0.01 0.04 0.01 -0.04 1.22 1.21 2knbB1 LEU 319 H -0.02 0.24 0.16 -0.55 8.37 8.19 2knbB1 LEU 319 HA 0.03 0.08 0.53 -0.75 4.35 4.23 2knbB1 LEU 319 HB2 -0.11 -0.10 -0.14 -0.04 1.64 1.25 2knbB1 LEU 319 HB3 -0.08 0.02 -0.11 -0.04 1.64 1.42 2knbB1 LEU 319 HG -0.21 0.07 -0.07 -0.04 1.64 1.38 2knbB1 LEU 319 HD13 -0.62 0.01 -0.09 -0.04 0.93 0.18 2knbB1 LEU 319 HD23 -0.42 -0.01 -0.09 -0.04 0.89 0.33 2knbB1 THR 320 H 0.03 0.48 0.34 -0.55 8.28 8.59 2knbB1 THR 320 HA 0.02 0.22 0.92 -0.75 4.39 4.79 2knbB1 THR 320 HB 0.03 -0.02 -0.07 -0.04 4.32 4.22 2knbB1 THR 320 HG23 0.03 0.03 -0.10 -0.04 1.22 1.14 2knbB1 ASN 321 H 0.05 0.26 0.21 -0.55 8.53 8.51 2knbB1 ASN 321 HA 0.07 0.20 0.57 -0.75 4.76 4.85 2knbB1 ASN 321 HB2 0.04 0.09 -0.35 -0.04 2.88 2.63 2knbB1 ASN 321 HB3 0.05 -0.06 -0.10 -0.04 2.79 2.64 2knbB1 ASN 321 HD21 0.02 -0.06 -0.11 -0.04 7.03 6.84 2knbB1 ASN 321 HD22 0.02 0.09 0.05 -0.04 7.74 7.85 2knbB1 GLN 322 H 0.06 0.31 0.15 -0.55 8.47 8.45 2knbB1 GLN 322 HA 0.11 -0.02 0.92 -0.75 4.36 4.61 2knbB1 GLN 322 HB2 0.18 0.01 -0.14 -0.04 2.15 2.17 2knbB1 GLN 322 HB3 0.00 0.02 0.05 -0.04 2.02 2.06 2knbB1 GLN 322 HG2 -0.16 0.11 -0.16 -0.04 2.40 2.14 2knbB1 GLN 322 HG3 -0.53 -0.01 0.08 -0.04 2.39 1.89 2knbB1 GLN 322 HE21 -0.22 0.58 0.09 -0.04 6.97 7.39 2knbB1 GLN 322 HE22 -0.22 -0.09 -0.04 -0.04 7.69 7.30 2knbB1 ILE 323 H 0.01 0.34 0.12 -0.55 8.25 8.18 2knbB1 ILE 323 HA -0.03 0.15 0.66 -0.75 4.18 4.21 2knbB1 ILE 323 HB 0.02 -0.16 0.14 -0.04 1.89 1.86 2knbB1 ILE 323 HG12 -0.09 0.05 -0.10 -0.04 1.49 1.31 2knbB1 ILE 323 HG13 -0.02 -0.04 -0.18 -0.04 1.21 0.93 2knbB1 ILE 323 HG23 -0.13 0.01 -0.11 -0.04 0.93 0.65 2knbB1 ILE 323 HD13 -0.46 0.00 -0.11 -0.04 0.88 0.28 2knbB1 ASP 324 H 0.04 0.06 0.16 -0.55 8.40 8.11 2knbB1 ASP 324 HA -0.02 0.34 0.88 -0.75 4.63 5.08 2knbB1 ASP 324 HB2 0.01 -0.15 0.25 -0.04 2.71 2.77 2knbB1 ASP 324 HB3 0.03 0.16 -0.02 -0.04 2.70 2.82 2knbB1 GLU 325 H -0.03 0.17 0.15 -0.55 8.60 8.34 2knbB1 GLU 325 HA -0.12 0.24 0.63 -0.75 4.29 4.29 2knbB1 GLU 325 HB2 -0.05 -0.03 0.12 -0.04 2.09 2.09 2knbB1 GLU 325 HB3 -0.07 0.04 0.14 -0.04 1.99 2.05 2knbB1 GLU 325 HG2 -0.04 0.02 0.03 -0.04 2.34 2.31 2knbB1 GLU 325 HG3 -0.06 0.05 0.05 -0.04 2.34 2.33 2knbB1 ASN 326 H -0.10 -0.18 -0.21 -0.55 8.53 7.50 2knbB1 ASN 326 HA -0.19 0.24 0.91 -0.75 4.76 4.96 2knbB1 ASN 326 HB2 -0.18 -0.01 -0.15 -0.04 2.88 2.50 2knbB1 ASN 326 HB3 -0.51 0.02 -0.06 -0.04 2.79 2.19 2knbB1 ASN 326 HD21 -0.29 -0.19 0.30 -0.04 7.03 6.81 2knbB1 ASN 326 HD22 -0.15 0.04 0.08 -0.04 7.74 7.68 2knbB1 TRP 327 H 0.00 -0.17 0.03 -0.55 7.97 7.28 2knbB1 TRP 327 HA -0.05 0.26 0.78 -0.75 4.62 4.85 2knbB1 TRP 327 HB2 -0.15 -0.18 0.13 -0.04 3.23 2.99 2knbB1 TRP 327 HB3 -0.12 0.10 -0.09 -0.04 3.23 3.07 2knbB1 TRP 327 HD1 -0.12 -0.06 -0.03 -0.04 7.22 6.97 2knbB1 TRP 327 HE1 -0.04 0.04 -0.07 -0.04 10.20 10.08 2knbB1 TRP 327 HE3 0.19 0.02 -0.43 -0.04 7.59 7.34 2knbB1 TRP 327 HZ2 0.11 0.02 -0.08 -0.04 7.44 7.44 2knbB1 TRP 327 HZ3 0.30 0.06 -0.17 -0.04 7.13 7.28 2knbB1 TRP 327 HH2 0.25 0.01 -0.08 -0.04 7.19 7.33 2knbB1 TYR 328 H 0.09 0.93 0.37 -0.55 8.29 9.13 2knbB1 TYR 328 HA -0.11 0.11 1.05 -0.75 4.56 4.85 2knbB1 TYR 328 HB2 -0.21 0.02 -0.04 -0.04 3.06 2.78 2knbB1 TYR 328 HB3 -0.62 0.03 -0.12 -0.04 2.98 2.23 2knbB1 TYR 328 HD2 -0.02 0.08 0.14 -0.04 7.15 7.30 2knbB1 TYR 328 HE2 -0.02 0.00 -0.09 -0.04 6.85 6.70 2knbB1 GLU 329 H 0.14 0.70 0.31 -0.55 8.60 9.20 2knbB1 GLU 329 HA -0.03 0.27 1.03 -0.75 4.29 4.80 2knbB1 GLU 329 HB2 0.06 -0.15 -0.02 -0.04 2.09 1.94 2knbB1 GLU 329 HB3 0.06 0.09 -0.01 -0.04 1.99 2.09 2knbB1 GLU 329 HG2 0.09 0.05 -0.21 -0.04 2.34 2.23 2knbB1 GLU 329 HG3 0.05 -0.15 -0.35 -0.04 2.34 1.85 2knbB1 GLY 330 H 0.14 0.70 0.40 -0.55 8.43 9.13 2knbB1 GLY 330 HA2 0.11 0.11 0.73 -0.51 4.01 4.46 2knbB1 GLY 330 HA3 0.36 -0.01 0.14 -0.51 4.01 3.99 2knbB1 MET 331 H 0.08 0.68 0.33 -0.55 8.47 9.01 2knbB1 MET 331 HA 0.08 0.28 1.10 -0.75 4.52 5.23 2knbB1 MET 331 HB2 0.03 -0.00 0.13 -0.04 2.15 2.27 2knbB1 MET 331 HB3 0.03 -0.04 -0.05 -0.04 2.03 1.93 2knbB1 MET 331 HG2 0.04 0.06 -0.07 -0.04 2.63 2.62 2knbB1 MET 331 HG3 0.05 -0.07 -0.20 -0.04 2.56 2.30 2knbB1 MET 331 HE3 0.01 0.01 -0.06 -0.04 2.10 2.02 2knbB1 LEU 332 H 0.07 0.99 0.10 -0.55 8.37 8.98 2knbB1 LEU 332 HA 0.06 0.09 0.86 -0.75 4.35 4.61 2knbB1 LEU 332 HB2 0.06 -0.02 -0.25 -0.04 1.64 1.38 2knbB1 LEU 332 HB3 0.11 0.03 0.03 -0.04 1.64 1.77 2knbB1 LEU 332 HG 0.17 -0.01 -0.18 -0.04 1.64 1.59 2knbB1 LEU 332 HD13 0.10 -0.04 -0.02 -0.04 0.93 0.93 2knbB1 LEU 332 HD23 0.13 -0.01 -0.04 -0.04 0.89 0.93 2knbB1 HIS 333 H -0.01 0.17 0.08 -0.55 8.41 8.10 2knbB1 HIS 333 HA 0.01 0.03 0.37 -0.75 4.63 4.29 2knbB1 HIS 333 HB2 0.02 0.13 -0.17 -0.04 3.26 3.19 2knbB1 HIS 333 HB3 0.01 0.01 0.25 -0.04 3.20 3.42 2knbB1 HIS 333 HD2 0.01 -0.01 -0.02 -0.04 6.97 6.90 2knbB1 HIS 333 HE1 0.00 0.00 0.03 -0.04 7.75 7.74 2knbB1 GLY 334 H 0.01 0.07 -0.12 -0.55 8.43 7.85 2knbB1 GLY 334 HA2 0.02 -0.00 0.33 -0.51 4.01 3.84 2knbB1 GLY 334 HA3 0.04 0.14 0.52 -0.51 4.01 4.20 2knbB1 GLN 335 H 0.07 0.52 -0.61 -0.55 8.47 7.91 2knbB1 GLN 335 HA 0.04 0.02 0.44 -0.75 4.36 4.10 2knbB1 GLN 335 HB2 0.07 0.26 0.16 -0.04 2.15 2.60 2knbB1 GLN 335 HB3 0.06 -0.04 -0.06 -0.04 2.02 1.94 2knbB1 GLN 335 HG2 0.03 -0.00 0.08 -0.04 2.40 2.47 2knbB1 GLN 335 HG3 0.03 -0.00 0.06 -0.04 2.39 2.44 2knbB1 GLN 335 HE21 0.01 -0.01 0.04 -0.04 6.97 6.97 2knbB1 GLN 335 HE22 0.01 -0.01 0.05 -0.04 7.69 7.69 2knbB1 SER 336 H 0.03 0.20 0.24 -0.55 8.46 8.38 2knbB1 SER 336 HA 0.08 0.22 1.05 -0.75 4.49 5.08 2knbB1 SER 336 HB2 0.04 -0.04 0.07 -0.04 3.95 3.97 2knbB1 SER 336 HB3 0.05 0.01 0.05 -0.04 3.93 4.01 2knbB1 GLY 337 H 0.11 0.63 0.35 -0.55 8.43 8.97 2knbB1 GLY 337 HA2 -0.02 0.04 0.43 -0.51 4.01 3.95 2knbB1 GLY 337 HA3 -0.08 0.11 0.32 -0.51 4.01 3.86 2knbB1 PHE 338 H -0.64 0.66 0.35 -0.55 8.34 8.15 2knbB1 PHE 338 HA -0.07 0.30 1.19 -0.75 4.62 5.28 2knbB1 PHE 338 HB2 -0.01 -0.06 -0.06 -0.04 3.15 2.98 2knbB1 PHE 338 HB3 -0.10 -0.03 -0.12 -0.04 3.06 2.76 2knbB1 PHE 338 HD2 -0.65 -0.03 -0.19 -0.04 7.28 6.37 2knbB1 PHE 338 HE2 -0.54 -0.01 -0.08 -0.04 7.38 6.70 2knbB1 PHE 338 HZ -0.30 0.13 -0.01 -0.04 7.32 7.10 2knbB1 PHE 339 H -0.13 0.78 0.37 -0.55 8.34 8.82 2knbB1 PHE 339 HA 0.36 0.11 0.65 -0.75 4.62 4.99 2knbB1 PHE 339 HB2 -0.19 0.07 -0.02 -0.04 3.15 2.96 2knbB1 PHE 339 HB3 -0.03 0.11 -0.10 -0.04 3.06 3.00 2knbB1 PHE 339 HD2 0.11 0.08 -0.40 -0.04 7.28 7.02 2knbB1 PHE 339 HE2 -0.01 -0.04 -0.29 -0.04 7.38 7.00 2knbB1 PHE 339 HZ -0.11 -0.02 -0.36 -0.04 7.32 6.80 2knbB1 PRO 340 HA -0.33 0.28 0.63 -0.51 4.44 4.52 2knbB1 PRO 340 HB2 0.12 0.01 -0.13 -0.04 2.28 2.23 2knbB1 PRO 340 HB3 -0.34 0.03 0.06 -0.04 2.02 1.72 2knbB1 PRO 340 HG2 -0.50 0.08 0.01 -0.04 2.03 1.58 2knbB1 PRO 340 HG3 -0.56 0.02 0.02 -0.04 2.03 1.47 2knbB1 PRO 340 HD2 -0.61 0.14 0.12 -0.04 3.68 3.28 2knbB1 PRO 340 HD3 0.08 0.13 0.17 -0.04 3.65 3.98 2knbB1 ILE 341 H -0.07 0.72 0.30 -0.55 8.25 8.65 2knbB1 ILE 341 HA 0.33 0.06 0.33 -0.75 4.18 4.15 2knbB1 ILE 341 HB -0.02 -0.01 0.11 -0.04 1.89 1.92 2knbB1 ILE 341 HG12 -0.35 -0.01 -0.19 -0.04 1.49 0.89 2knbB1 ILE 341 HG13 -0.19 0.08 -0.39 -0.04 1.21 0.67 2knbB1 ILE 341 HG23 0.14 0.01 -0.09 -0.04 0.93 0.95 2knbB1 ILE 341 HD13 -0.39 0.06 -0.25 -0.04 0.88 0.26 2knbB1 ASN 342 H 0.09 0.09 -0.14 -0.55 8.53 8.03 2knbB1 ASN 342 HA 0.10 0.15 0.43 -0.75 4.76 4.69 2knbB1 ASN 342 HB2 0.02 0.03 0.20 -0.04 2.88 3.09 2knbB1 ASN 342 HB3 0.03 0.01 0.10 -0.04 2.79 2.89 2knbB1 ASN 342 HD21 0.06 0.05 0.04 -0.04 7.03 7.14 2knbB1 ASN 342 HD22 0.14 -0.02 -0.02 -0.04 7.74 7.81 2knbB1 TYR 343 H 0.28 0.45 -0.46 -0.55 8.29 8.02 2knbB1 TYR 343 HA 0.27 0.12 0.65 -0.75 4.56 4.84 2knbB1 TYR 343 HB2 0.19 0.28 -0.14 -0.04 3.06 3.35 2knbB1 TYR 343 HB3 0.33 -0.06 -0.06 -0.04 2.98 3.15 2knbB1 TYR 343 HD2 0.21 -0.09 -0.33 -0.04 7.15 6.91 2knbB1 TYR 343 HE2 0.13 -0.00 -0.02 -0.04 6.85 6.91 2knbB1 VAL 344 H 0.20 0.27 0.26 -0.55 8.24 8.43 2knbB1 VAL 344 HA -0.01 0.06 1.00 -0.75 4.13 4.43 2knbB1 VAL 344 HB -0.13 -0.04 -0.20 -0.04 2.12 1.71 2knbB1 VAL 344 HG13 -0.46 -0.01 -0.39 -0.04 0.97 0.07 2knbB1 VAL 344 HG23 0.20 0.01 -0.15 -0.04 0.95 0.98 2knbB1 GLU 345 H -0.06 0.79 0.32 -0.55 8.60 9.11 2knbB1 GLU 345 HA 0.01 0.17 0.96 -0.75 4.29 4.67 2knbB1 GLU 345 HB2 -0.03 0.02 0.02 -0.04 2.09 2.05 2knbB1 GLU 345 HB3 -0.05 -0.01 0.18 -0.04 1.99 2.07 2knbB1 GLU 345 HG2 -0.02 0.05 -0.39 -0.04 2.34 1.94 2knbB1 GLU 345 HG3 -0.01 0.01 0.00 -0.04 2.34 2.30 2knbB1 ILE 346 H 0.02 0.19 0.12 -0.55 8.25 8.02 2knbB1 ILE 346 HA -0.04 0.05 0.59 -0.75 4.18 4.03 2knbB1 ILE 346 HB 0.02 0.01 0.08 -0.04 1.89 1.96 2knbB1 ILE 346 HG12 0.07 0.01 0.04 -0.04 1.49 1.57 2knbB1 ILE 346 HG13 0.10 0.01 -0.02 -0.04 1.21 1.26 2knbB1 ILE 346 HG23 -0.01 -0.00 -0.31 -0.04 0.93 0.56 2knbB1 ILE 346 HD13 -0.03 -0.00 -0.15 -0.04 0.88 0.65 2knbB1 LEU 347 H -0.04 0.43 0.46 -0.55 8.37 8.67 2knbB1 LEU 347 HA -0.02 0.13 0.73 -0.75 4.35 4.43 2knbB1 LEU 347 HB2 -0.03 0.07 0.08 -0.04 1.64 1.71 2knbB1 LEU 347 HB3 -0.02 -0.02 0.01 -0.04 1.64 1.57 2knbB1 LEU 347 HG -0.05 -0.01 -0.00 -0.04 1.64 1.54 2knbB1 LEU 347 HD13 -0.04 -0.01 -0.17 -0.04 0.93 0.67 2knbB1 LEU 347 HD23 -0.03 0.00 -0.09 -0.04 0.89 0.73 2knbB1 VAL 348 H -0.03 0.40 0.25 -0.55 8.24 8.31 2knbB1 VAL 348 HA 0.00 0.17 0.91 -0.75 4.13 4.45 2knbB1 VAL 348 HB -0.02 -0.23 0.20 -0.04 2.12 2.03 2knbB1 VAL 348 HG13 -0.00 0.02 -0.33 -0.04 0.97 0.63 2knbB1 VAL 348 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.69 2knbB1 ALA 349 H 0.02 0.15 0.01 -0.55 8.40 8.04 2knbB1 ALA 349 HA 0.04 0.01 0.42 -0.75 4.34 4.05 2knbB1 ALA 349 HB3 0.10 0.02 -0.01 -0.04 1.41 1.48 2knbB1 LEU 350 H 0.08 0.06 0.11 -0.55 8.37 8.08 2knbB1 LEU 350 HA 0.06 0.20 0.65 -0.75 4.35 4.51 2knbB1 LEU 350 HB2 0.03 -0.02 0.00 -0.04 1.64 1.61 2knbB1 LEU 350 HB3 0.12 -0.07 0.00 -0.04 1.64 1.66 2knbB1 LEU 350 HG 0.08 0.13 -0.05 -0.04 1.64 1.75 2knbB1 LEU 350 HD13 0.03 0.01 -0.08 -0.04 0.93 0.84 2knbB1 LEU 350 HD23 0.10 -0.03 -0.13 -0.04 0.89 0.79 2knbB1 PRO 351 HA 0.02 0.00 0.35 -0.51 4.44 4.31 2knbB1 PRO 351 HB2 0.04 -0.00 0.08 -0.04 2.28 2.35 2knbB1 PRO 351 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 2knbB1 PRO 351 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 2knbB1 PRO 351 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 2knbB1 PRO 351 HD2 0.05 0.08 0.20 -0.04 3.68 3.97 2knbB1 PRO 351 HD3 0.04 0.26 0.26 -0.04 3.65 4.18 2knbB1 HIS 352 H -0.18 0.23 0.09 -0.55 8.41 8.01 2knbB1 HIS 352 HA 0.02 0.18 0.48 -0.75 4.63 4.55 2knbB1 HIS 352 HB2 0.02 -0.03 0.04 -0.04 3.26 3.25 2knbB1 HIS 352 HB3 0.04 0.13 -0.24 -0.04 3.20 3.08 2knbB1 HIS 352 HD2 0.01 -0.02 0.01 -0.04 6.97 6.93 2knbB1 HIS 352 HE1 0.03 -0.04 -0.03 -0.04 7.75 7.67