============================================================================= 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 0.840 159.696 45.069 45.615 -99.200 -91.000 TRP 25 1.040 151.129 38.557 45.392 -99.200 -91.000 TRP6 25 1.020 150.250 38.893 43.226 -99.200 -91.000 PHE 39 1.000 150.248 35.438 37.861 -99.200 -91.000 PHE 49 1.000 155.578 41.355 51.131 -99.200 -91.000 TRP 61 1.040 152.371 42.695 37.513 -99.200 -91.000 TRP6 61 1.020 150.947 40.844 37.802 -99.200 -91.000 TYR 63 0.840 145.590 39.966 40.730 -99.200 -91.000 PHE 71 1.000 146.968 45.301 36.194 -99.200 -91.000 TYR 73 0.840 151.926 47.650 35.494 -99.200 -91.000 TYR 78 0.840 160.762 48.941 38.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hppP1 CYS 301 HA -0.05 0.11 0.11 -0.75 4.58 4.00 2hppP1 CYS 301 HB2 -0.00 0.03 -0.10 -0.04 2.97 2.85 2hppP1 CYS 301 HB3 -0.01 -0.04 -0.03 -0.04 2.97 2.85 2hppP1 VAL 302 H -0.08 0.41 0.24 -0.55 8.24 8.26 2hppP1 VAL 302 HA 0.00 0.10 0.65 -0.75 4.13 4.12 2hppP1 VAL 302 HB -0.47 -0.09 0.01 -0.04 2.12 1.53 2hppP1 VAL 302 HG13 0.02 -0.03 0.01 -0.04 0.97 0.93 2hppP1 VAL 302 HG23 -0.23 0.15 -0.12 -0.04 0.95 0.71 2hppP1 PRO 303 HA 0.07 0.01 0.41 -0.51 4.44 4.43 2hppP1 PRO 303 HB2 0.05 -0.34 0.23 -0.04 2.28 2.18 2hppP1 PRO 303 HB3 0.04 0.08 0.08 -0.04 2.02 2.18 2hppP1 PRO 303 HG2 0.04 0.03 0.07 -0.04 2.03 2.13 2hppP1 PRO 303 HG3 0.02 0.11 0.04 -0.04 2.03 2.16 2hppP1 PRO 303 HD2 0.05 0.09 0.13 -0.04 3.68 3.91 2hppP1 PRO 303 HD3 0.02 0.31 0.03 -0.04 3.65 3.97 2hppP1 ASP 304 H 0.06 0.14 0.10 -0.55 8.40 8.16 2hppP1 ASP 304 HA 0.05 0.11 0.46 -0.75 4.63 4.50 2hppP1 ASP 304 HB2 0.05 -0.00 0.13 -0.04 2.71 2.85 2hppP1 ASP 304 HB3 0.06 -0.09 -0.08 -0.04 2.70 2.55 2hppP1 ARG 305 H 0.03 0.20 0.17 -0.55 8.46 8.31 2hppP1 ARG 305 HA -0.06 0.09 0.21 -0.75 4.34 3.83 2hppP1 ARG 305 HB2 -0.01 -0.01 0.03 -0.04 1.90 1.87 2hppP1 ARG 305 HB3 -0.11 0.03 -0.15 -0.04 1.80 1.53 2hppP1 ARG 305 HG2 -0.09 -0.11 0.15 -0.04 1.67 1.59 2hppP1 ARG 305 HG3 -0.09 0.14 0.13 -0.04 1.67 1.81 2hppP1 ARG 305 HD2 -0.26 0.23 0.09 -0.04 3.22 3.24 2hppP1 ARG 305 HD3 -0.52 -0.08 -0.17 -0.04 3.22 2.41 2hppP1 GLY 306 H 0.31 0.52 0.29 -0.55 8.43 9.01 2hppP1 GLY 306 HA2 0.21 -0.04 0.30 -0.51 4.01 3.97 2hppP1 GLY 306 HA3 0.33 0.01 0.42 -0.51 4.01 4.25 2hppP1 ARG 307 H 0.12 0.46 -0.62 -0.55 8.46 7.87 2hppP1 ARG 307 HA 0.07 0.14 0.10 -0.75 4.34 3.90 2hppP1 ARG 307 HB2 0.06 -0.14 -0.13 -0.04 1.90 1.65 2hppP1 ARG 307 HB3 0.04 0.03 -0.06 -0.04 1.80 1.77 2hppP1 ARG 307 HG2 0.03 0.02 -0.03 -0.04 1.67 1.65 2hppP1 ARG 307 HG3 0.05 0.04 -0.06 -0.04 1.67 1.66 2hppP1 ARG 307 HD2 0.05 0.13 -0.27 -0.04 3.22 3.09 2hppP1 ARG 307 HD3 0.04 -0.22 -0.17 -0.04 3.22 2.83 2hppP1 GLU 308 H 0.10 -0.18 -1.24 -0.55 8.60 6.73 2hppP1 GLU 308 HA 0.02 0.15 0.39 -0.75 4.29 4.10 2hppP1 GLU 308 HB2 0.01 0.00 0.06 -0.04 2.09 2.12 2hppP1 GLU 308 HB3 0.01 0.10 -0.12 -0.04 1.99 1.94 2hppP1 GLU 308 HG2 0.05 -0.22 -0.40 -0.04 2.34 1.73 2hppP1 GLU 308 HG3 0.04 0.01 -0.20 -0.04 2.34 2.15 2hppP1 TYR 309 H 0.18 0.41 -0.06 -0.55 8.29 8.27 2hppP1 TYR 309 HA -0.02 0.06 0.48 -0.75 4.56 4.32 2hppP1 TYR 309 HB2 -0.04 0.01 0.10 -0.04 3.06 3.08 2hppP1 TYR 309 HB3 0.02 -0.01 0.17 -0.04 2.98 3.12 2hppP1 TYR 309 HD2 -0.03 0.11 -0.07 -0.04 7.15 7.12 2hppP1 TYR 309 HE2 -0.04 0.20 -0.02 -0.04 6.85 6.94 2hppP1 ARG 310 H -0.24 0.20 0.15 -0.55 8.46 8.01 2hppP1 ARG 310 HA -0.04 0.21 0.74 -0.75 4.34 4.50 2hppP1 ARG 310 HB2 -0.09 -0.06 0.25 -0.04 1.90 1.96 2hppP1 ARG 310 HB3 -0.02 0.04 0.13 -0.04 1.80 1.91 2hppP1 ARG 310 HG2 -0.02 -0.07 -0.34 -0.04 1.67 1.19 2hppP1 ARG 310 HG3 -0.08 0.04 0.18 -0.04 1.67 1.78 2hppP1 ARG 310 HD2 -0.04 -0.07 0.07 -0.04 3.22 3.14 2hppP1 ARG 310 HD3 -0.02 0.03 0.04 -0.04 3.22 3.23 2hppP1 GLY 311 H -1.19 0.26 -0.19 -0.55 8.43 6.76 2hppP1 GLY 311 HA2 -0.59 0.21 0.85 -0.51 4.01 3.97 2hppP1 GLY 311 HA3 -1.22 -0.05 0.32 -0.51 4.01 2.55 2hppP1 ARG 312 H -0.36 0.14 0.10 -0.55 8.46 7.79 2hppP1 ARG 312 HA -2.18 0.26 0.87 -0.75 4.34 2.53 2hppP1 ARG 312 HB2 -0.61 0.02 0.07 -0.04 1.90 1.34 2hppP1 ARG 312 HB3 -0.42 -0.02 0.06 -0.04 1.80 1.38 2hppP1 ARG 312 HG2 -0.12 -0.02 0.01 -0.04 1.67 1.50 2hppP1 ARG 312 HG3 -0.05 0.01 0.18 -0.04 1.67 1.78 2hppP1 ARG 312 HD2 -0.07 0.00 0.02 -0.04 3.22 3.13 2hppP1 ARG 312 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.15 2hppP1 LEU 313 H 0.13 0.07 -0.34 -0.55 8.37 7.68 2hppP1 LEU 313 HA 0.05 0.09 0.45 -0.75 4.35 4.19 2hppP1 LEU 313 HB2 0.18 -0.00 0.05 -0.04 1.64 1.82 2hppP1 LEU 313 HB3 0.07 -0.04 0.03 -0.04 1.64 1.66 2hppP1 LEU 313 HG -0.10 0.00 -0.07 -0.04 1.64 1.43 2hppP1 LEU 313 HD13 0.01 0.00 0.17 -0.04 0.93 1.07 2hppP1 LEU 313 HD23 -0.06 0.03 -0.00 -0.04 0.89 0.82 2hppP1 ALA 314 H 0.05 0.06 0.21 -0.55 8.40 8.17 2hppP1 ALA 314 HA 0.10 0.25 0.61 -0.75 4.34 4.54 2hppP1 ALA 314 HB3 0.14 0.04 -0.10 -0.04 1.41 1.46 2hppP1 VAL 315 H 0.03 0.01 0.16 -0.55 8.24 7.89 2hppP1 VAL 315 HA 0.00 0.18 1.04 -0.75 4.13 4.60 2hppP1 VAL 315 HB 0.01 0.05 -0.01 -0.04 2.12 2.13 2hppP1 VAL 315 HG13 0.01 0.14 -0.33 -0.04 0.97 0.75 2hppP1 VAL 315 HG23 0.02 -0.03 -0.09 -0.04 0.95 0.81 2hppP1 THR 316 H -0.01 0.39 0.13 -0.55 8.28 8.24 2hppP1 THR 316 HA 0.02 0.28 0.30 -0.75 4.39 4.23 2hppP1 THR 316 HB -0.02 0.09 -0.08 -0.04 4.32 4.27 2hppP1 THR 316 HG23 -0.02 0.13 -0.04 -0.04 1.22 1.25 2hppP1 THR 317 H 0.03 0.48 0.23 -0.55 8.28 8.47 2hppP1 THR 317 HA 0.02 0.08 0.48 -0.75 4.39 4.22 2hppP1 THR 317 HB 0.06 0.05 0.03 -0.04 4.32 4.43 2hppP1 THR 317 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.06 2hppP1 SER 318 H -0.01 -0.00 -0.41 -0.55 8.46 7.50 2hppP1 SER 318 HA -0.00 0.19 0.58 -0.75 4.49 4.50 2hppP1 SER 318 HB2 -0.01 0.05 0.10 -0.04 3.95 4.04 2hppP1 SER 318 HB3 -0.02 -0.04 0.03 -0.04 3.93 3.86 2hppP1 GLY 319 H 0.00 0.48 -0.54 -0.55 8.43 7.82 2hppP1 GLY 319 HA2 0.00 0.04 0.22 -0.51 4.01 3.76 2hppP1 GLY 319 HA3 0.00 0.07 0.40 -0.51 4.01 3.98 2hppP1 SER 320 H -0.01 -0.08 -0.37 -0.55 8.46 7.45 2hppP1 SER 320 HA -0.01 0.17 0.64 -0.75 4.49 4.55 2hppP1 SER 320 HB2 -0.02 -0.12 -0.05 -0.04 3.95 3.72 2hppP1 SER 320 HB3 -0.01 0.04 -0.05 -0.04 3.93 3.87 2hppP1 ARG 321 H -0.01 0.15 0.13 -0.55 8.46 8.18 2hppP1 ARG 321 HA -0.01 0.23 1.21 -0.75 4.34 5.02 2hppP1 ARG 321 HB2 0.00 -0.01 0.02 -0.04 1.90 1.87 2hppP1 ARG 321 HB3 -0.01 -0.07 0.15 -0.04 1.80 1.83 2hppP1 ARG 321 HG2 -0.01 0.21 -0.30 -0.04 1.67 1.53 2hppP1 ARG 321 HG3 0.00 0.14 0.07 -0.04 1.67 1.84 2hppP1 ARG 321 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 2hppP1 ARG 321 HD3 -0.00 -0.07 -0.01 -0.04 3.22 3.10 2hppP1 CYS 322 H -0.02 0.44 0.16 -0.55 8.50 8.53 2hppP1 CYS 322 HA -0.09 0.20 0.30 -0.75 4.58 4.23 2hppP1 CYS 322 HB2 -0.05 0.13 0.18 -0.04 2.97 3.18 2hppP1 CYS 322 HB3 -0.22 -0.03 -0.11 -0.04 2.97 2.56 2hppP1 LEU 323 H -0.09 0.15 0.02 -0.55 8.37 7.90 2hppP1 LEU 323 HA -0.06 0.07 0.71 -0.75 4.35 4.32 2hppP1 LEU 323 HB2 -0.03 -0.01 0.02 -0.04 1.64 1.59 2hppP1 LEU 323 HB3 -0.02 0.08 -0.13 -0.04 1.64 1.53 2hppP1 LEU 323 HG -0.04 -0.01 -0.21 -0.04 1.64 1.34 2hppP1 LEU 323 HD13 -0.01 -0.00 -0.19 -0.04 0.93 0.68 2hppP1 LEU 323 HD23 0.06 0.02 -0.10 -0.04 0.89 0.82 2hppP1 ALA 324 H -0.06 0.14 0.10 -0.55 8.40 8.03 2hppP1 ALA 324 HA -0.10 0.20 0.37 -0.75 4.34 4.06 2hppP1 ALA 324 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.38 2hppP1 TRP 325 H -0.01 0.91 0.36 -0.55 7.97 8.68 2hppP1 TRP 325 HA 0.11 0.03 0.30 -0.75 4.62 4.31 2hppP1 TRP 325 HB2 -0.03 0.04 -0.20 -0.04 3.23 3.00 2hppP1 TRP 325 HB3 0.04 0.01 -0.14 -0.04 3.23 3.09 2hppP1 TRP 325 HD1 -0.06 0.06 -0.49 -0.04 7.22 6.68 2hppP1 TRP 325 HE1 -0.03 0.53 0.00 -0.04 10.20 10.67 2hppP1 TRP 325 HE3 0.27 0.06 0.09 -0.04 7.59 7.96 2hppP1 TRP 325 HZ2 -0.49 0.07 -0.01 -0.04 7.44 6.98 2hppP1 TRP 325 HZ3 0.81 -0.00 -0.03 -0.04 7.13 7.86 2hppP1 TRP 325 HH2 -0.78 -0.06 -0.12 -0.04 7.19 6.20 2hppP1 SER 326 H 0.15 -0.02 -0.73 -0.55 8.46 7.32 2hppP1 SER 326 HA 0.11 0.17 0.76 -0.75 4.49 4.78 2hppP1 SER 326 HB2 0.04 -0.02 0.13 -0.04 3.95 4.06 2hppP1 SER 326 HB3 0.08 0.03 -0.01 -0.04 3.93 4.00 2hppP1 SER 327 H 0.04 1.67 0.03 -0.55 8.46 9.66 2hppP1 SER 327 HA -0.00 0.04 0.36 -0.75 4.49 4.13 2hppP1 SER 327 HB2 -0.02 0.03 0.05 -0.04 3.95 3.96 2hppP1 SER 327 HB3 -0.03 -0.07 -0.05 -0.04 3.93 3.74 2hppP1 GLU 328 H -0.01 0.14 0.15 -0.55 8.60 8.34 2hppP1 GLU 328 HA -0.01 0.34 0.75 -0.75 4.29 4.62 2hppP1 GLU 328 HB2 -0.01 0.07 0.09 -0.04 2.09 2.20 2hppP1 GLU 328 HB3 -0.01 -0.02 0.10 -0.04 1.99 2.02 2hppP1 GLU 328 HG2 -0.01 -0.03 0.15 -0.04 2.34 2.40 2hppP1 GLU 328 HG3 -0.01 0.06 0.13 -0.04 2.34 2.47 2hppP1 GLN 329 H -0.03 0.07 -0.26 -0.55 8.47 7.70 2hppP1 GLN 329 HA -0.05 0.23 0.88 -0.75 4.36 4.66 2hppP1 GLN 329 HB2 -0.05 0.04 0.03 -0.04 2.15 2.13 2hppP1 GLN 329 HB3 -0.03 0.10 0.13 -0.04 2.02 2.17 2hppP1 GLN 329 HG2 -0.02 0.11 -0.08 -0.04 2.40 2.36 2hppP1 GLN 329 HG3 -0.03 -0.33 -0.13 -0.04 2.39 1.85 2hppP1 GLN 329 HE21 -0.01 0.08 0.01 -0.04 6.97 7.00 2hppP1 GLN 329 HE22 -0.01 -0.10 0.04 -0.04 7.69 7.58 2hppP1 ALA 330 H -0.06 0.22 -0.33 -0.55 8.40 7.68 2hppP1 ALA 330 HA -0.49 0.17 0.65 -0.75 4.34 3.91 2hppP1 ALA 330 HB3 -0.04 0.04 -0.15 -0.04 1.41 1.23 2hppP1 LYS 331 H -0.05 -0.25 -0.30 -0.55 8.42 7.26 2hppP1 LYS 331 HA 0.02 0.28 0.64 -0.75 4.32 4.50 2hppP1 LYS 331 HB2 0.02 0.19 0.03 -0.04 1.87 2.08 2hppP1 LYS 331 HB3 -0.01 0.01 -0.10 -0.04 1.79 1.65 2hppP1 LYS 331 HG2 0.01 0.02 0.02 -0.04 1.46 1.46 2hppP1 LYS 331 HG3 -0.02 -0.02 -0.05 -0.04 1.46 1.33 2hppP1 LYS 331 HD2 -0.02 -0.08 0.22 -0.04 1.69 1.76 2hppP1 LYS 331 HD3 0.01 0.06 0.04 -0.04 1.68 1.75 2hppP1 LYS 331 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2hppP1 LYS 331 HE3 -0.06 -0.05 -0.03 -0.04 2.99 2.81 2hppP1 ALA 332 H -0.08 -0.21 -0.47 -0.55 8.40 7.10 2hppP1 ALA 332 HA -0.04 0.15 0.37 -0.75 4.34 4.06 2hppP1 ALA 332 HB3 -0.05 0.05 0.11 -0.04 1.41 1.48 2hppP1 LEU 333 H -0.12 0.24 -0.18 -0.55 8.37 7.76 2hppP1 LEU 333 HA -0.01 0.04 0.30 -0.75 4.35 3.92 2hppP1 LEU 333 HB2 -0.40 0.00 -0.04 -0.04 1.64 1.16 2hppP1 LEU 333 HB3 0.05 -0.01 -0.09 -0.04 1.64 1.54 2hppP1 LEU 333 HG -0.08 0.05 0.04 -0.04 1.64 1.61 2hppP1 LEU 333 HD13 -0.16 -0.03 0.07 -0.04 0.93 0.77 2hppP1 LEU 333 HD23 0.07 -0.04 -0.28 -0.04 0.89 0.60 2hppP1 SER 334 H -0.10 0.04 -0.92 -0.55 8.46 6.93 2hppP1 SER 334 HA -0.10 -0.02 0.30 -0.75 4.49 3.91 2hppP1 SER 334 HB2 0.02 0.28 -0.02 -0.04 3.95 4.19 2hppP1 SER 334 HB3 -0.09 0.04 -0.05 -0.04 3.93 3.80 2hppP1 LYS 335 H -0.08 0.51 -0.39 -0.55 8.42 7.91 2hppP1 LYS 335 HA -0.15 0.16 0.57 -0.75 4.32 4.15 2hppP1 LYS 335 HB2 -0.06 -0.05 0.08 -0.04 1.87 1.80 2hppP1 LYS 335 HB3 -0.06 0.15 0.17 -0.04 1.79 2.01 2hppP1 LYS 335 HG2 -0.04 0.06 -0.58 -0.04 1.46 0.85 2hppP1 LYS 335 HG3 -0.03 -0.07 -0.05 -0.04 1.46 1.26 2hppP1 LYS 335 HD2 -0.04 0.36 0.17 -0.04 1.69 2.14 2hppP1 LYS 335 HD3 -0.04 -0.24 0.08 -0.04 1.68 1.44 2hppP1 LYS 335 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.88 2hppP1 LYS 335 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 2hppP1 ASP 336 H -0.05 0.15 -0.00 -0.55 8.40 7.95 2hppP1 ASP 336 HA -0.03 0.09 0.52 -0.75 4.63 4.45 2hppP1 ASP 336 HB2 -0.01 -0.02 -0.05 -0.04 2.71 2.60 2hppP1 ASP 336 HB3 -0.01 -0.03 0.12 -0.04 2.70 2.74 2hppP1 GLN 337 H -0.11 0.06 -0.72 -0.55 8.47 7.15 2hppP1 GLN 337 HA 0.04 0.03 0.40 -0.75 4.36 4.08 2hppP1 GLN 337 HB2 -0.11 0.07 -0.04 -0.04 2.15 2.04 2hppP1 GLN 337 HB3 0.24 -0.02 -0.08 -0.04 2.02 2.11 2hppP1 GLN 337 HG2 0.23 -0.05 -0.01 -0.04 2.40 2.53 2hppP1 GLN 337 HG3 0.08 0.00 -0.05 -0.04 2.39 2.38 2hppP1 GLN 337 HE21 0.24 -0.09 -0.22 -0.04 6.97 6.86 2hppP1 GLN 337 HE22 0.06 0.08 -0.03 -0.04 7.69 7.76 2hppP1 ASP 338 H 0.22 0.09 0.02 -0.55 8.40 8.18 2hppP1 ASP 338 HA 0.09 0.17 0.72 -0.75 4.63 4.85 2hppP1 ASP 338 HB2 0.07 -0.02 -0.02 -0.04 2.71 2.70 2hppP1 ASP 338 HB3 0.10 -0.03 0.15 -0.04 2.70 2.88 2hppP1 PHE 339 H 0.20 0.23 0.02 -0.55 8.34 8.24 2hppP1 PHE 339 HA 0.05 0.22 0.81 -0.75 4.62 4.95 2hppP1 PHE 339 HB2 -0.01 0.03 0.04 -0.04 3.15 3.17 2hppP1 PHE 339 HB3 -0.05 0.06 -0.00 -0.04 3.06 3.02 2hppP1 PHE 339 HD2 -0.03 -0.04 -0.43 -0.04 7.28 6.75 2hppP1 PHE 339 HE2 0.15 -0.03 -0.09 -0.04 7.38 7.37 2hppP1 PHE 339 HZ 0.70 -0.05 -0.10 -0.04 7.32 7.83 2hppP1 ASN 340 H 0.03 0.79 0.39 -0.55 8.53 9.19 2hppP1 ASN 340 HA 0.04 0.16 0.80 -0.75 4.76 5.01 2hppP1 ASN 340 HB2 0.03 0.01 0.06 -0.04 2.88 2.94 2hppP1 ASN 340 HB3 -0.00 0.11 0.12 -0.04 2.79 2.98 2hppP1 ASN 340 HD21 0.01 -0.03 -0.16 -0.04 7.03 6.80 2hppP1 ASN 340 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 2hppP1 PRO 341 HA -0.01 0.14 0.26 -0.51 4.44 4.32 2hppP1 PRO 341 HB2 0.00 -0.00 0.26 -0.04 2.28 2.50 2hppP1 PRO 341 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 2hppP1 PRO 341 HG2 0.01 -0.01 0.11 -0.04 2.03 2.10 2hppP1 PRO 341 HG3 0.02 0.06 0.11 -0.04 2.03 2.18 2hppP1 PRO 341 HD2 0.02 0.06 0.17 -0.04 3.68 3.89 2hppP1 PRO 341 HD3 0.04 0.39 0.41 -0.04 3.65 4.44 2hppP1 ALA 342 H -0.03 0.41 -0.01 -0.55 8.40 8.23 2hppP1 ALA 342 HA -0.01 0.07 0.54 -0.75 4.34 4.18 2hppP1 ALA 342 HB3 -0.01 -0.00 0.01 -0.04 1.41 1.37 2hppP1 VAL 343 H -0.04 0.19 0.07 -0.55 8.24 7.91 2hppP1 VAL 343 HA -0.06 0.09 0.39 -0.75 4.13 3.80 2hppP1 VAL 343 HB -0.06 0.15 0.06 -0.04 2.12 2.23 2hppP1 VAL 343 HG13 -0.13 -0.04 0.23 -0.04 0.97 0.99 2hppP1 VAL 343 HG23 -0.19 -0.05 -0.33 -0.04 0.95 0.35 2hppP1 PRO 344 HA -0.08 0.05 0.40 -0.51 4.44 4.30 2hppP1 PRO 344 HB2 -0.03 -0.06 -0.13 -0.04 2.28 2.03 2hppP1 PRO 344 HB3 -0.03 0.02 0.04 -0.04 2.02 2.00 2hppP1 PRO 344 HG2 -0.01 -0.04 0.12 -0.04 2.03 2.06 2hppP1 PRO 344 HG3 -0.02 0.07 0.14 -0.04 2.03 2.17 2hppP1 PRO 344 HD2 -0.04 -0.01 0.26 -0.04 3.68 3.85 2hppP1 PRO 344 HD3 -0.04 0.74 0.65 -0.04 3.65 4.96 2hppP1 LEU 345 H -0.16 0.16 0.08 -0.55 8.37 7.90 2hppP1 LEU 345 HA -0.48 0.15 0.72 -0.75 4.35 3.99 2hppP1 LEU 345 HB2 -0.35 0.02 0.11 -0.04 1.64 1.38 2hppP1 LEU 345 HB3 -0.39 -0.04 0.02 -0.04 1.64 1.20 2hppP1 LEU 345 HG -2.74 0.04 -0.08 -0.04 1.64 -1.18 2hppP1 LEU 345 HD13 -0.73 0.00 -0.17 -0.04 0.93 -0.01 2hppP1 LEU 345 HD23 -0.98 -0.01 -0.03 -0.04 0.89 -0.17 2hppP1 ALA 346 H 0.02 0.42 0.15 -0.55 8.40 8.45 2hppP1 ALA 346 HA -0.02 0.02 0.49 -0.75 4.34 4.07 2hppP1 ALA 346 HB3 0.21 0.04 0.06 -0.04 1.41 1.68 2hppP1 GLU 347 H -0.08 0.19 0.16 -0.55 8.60 8.33 2hppP1 GLU 347 HA -0.08 0.01 0.40 -0.75 4.29 3.86 2hppP1 GLU 347 HB2 -0.75 -0.59 0.23 -0.04 2.09 0.93 2hppP1 GLU 347 HB3 -0.27 0.03 0.06 -0.04 1.99 1.77 2hppP1 GLU 347 HG2 -0.32 -0.05 -0.10 -0.04 2.34 1.84 2hppP1 GLU 347 HG3 -1.43 0.09 -0.33 -0.04 2.34 0.63 2hppP1 ASN 348 H -0.49 0.19 0.21 -0.55 8.53 7.88 2hppP1 ASN 348 HA -0.33 0.02 0.51 -0.75 4.76 4.20 2hppP1 ASN 348 HB2 -0.14 0.07 -0.25 -0.04 2.88 2.52 2hppP1 ASN 348 HB3 -0.11 -0.12 -0.23 -0.04 2.79 2.29 2hppP1 ASN 348 HD21 0.05 -0.02 0.01 -0.04 7.03 7.02 2hppP1 ASN 348 HD22 -0.02 0.20 0.04 -0.04 7.74 7.91 2hppP1 PHE 349 H -0.06 0.65 0.21 -0.55 8.34 8.59 2hppP1 PHE 349 HA 0.08 0.39 0.70 -0.75 4.62 5.04 2hppP1 PHE 349 HB2 0.25 -0.09 0.03 -0.04 3.15 3.30 2hppP1 PHE 349 HB3 0.23 0.10 0.00 -0.04 3.06 3.35 2hppP1 PHE 349 HD2 0.07 0.09 -0.08 -0.04 7.28 7.32 2hppP1 PHE 349 HE2 0.03 -0.01 -0.09 -0.04 7.38 7.27 2hppP1 PHE 349 HZ 0.03 -0.04 -0.06 -0.04 7.32 7.21 2hppP1 CYS 350 H 0.28 0.12 -0.00 -0.55 8.50 8.35 2hppP1 CYS 350 HA 0.09 0.17 0.30 -0.75 4.58 4.39 2hppP1 CYS 350 HB2 -0.01 -0.14 0.00 -0.04 2.97 2.78 2hppP1 CYS 350 HB3 -0.09 0.01 -0.20 -0.04 2.97 2.65 2hppP1 ARG 351 H 0.07 0.58 0.40 -0.55 8.46 8.96 2hppP1 ARG 351 HA 0.12 0.27 0.64 -0.75 4.34 4.62 2hppP1 ARG 351 HB2 0.12 0.05 -0.05 -0.04 1.90 1.98 2hppP1 ARG 351 HB3 -0.27 -0.10 -0.04 -0.04 1.80 1.35 2hppP1 ARG 351 HG2 -0.08 0.01 -0.07 -0.04 1.67 1.49 2hppP1 ARG 351 HG3 0.11 0.25 0.18 -0.04 1.67 2.17 2hppP1 ARG 351 HD2 0.42 0.09 -0.22 -0.04 3.22 3.48 2hppP1 ARG 351 HD3 0.12 -0.01 0.13 -0.04 3.22 3.41 2hppP1 ASN 352 H -0.14 0.28 -0.05 -0.55 8.53 8.08 2hppP1 ASN 352 HA -0.43 0.03 0.63 -0.75 4.76 4.24 2hppP1 ASN 352 HB2 0.09 -0.05 -0.33 -0.04 2.88 2.55 2hppP1 ASN 352 HB3 0.05 0.23 -0.12 -0.04 2.79 2.91 2hppP1 ASN 352 HD21 0.18 0.49 -0.08 -0.04 7.03 7.58 2hppP1 ASN 352 HD22 0.22 -0.18 -0.33 -0.04 7.74 7.41 2hppP1 PRO 353 HA -0.25 0.18 0.40 -0.51 4.44 4.26 2hppP1 PRO 353 HB2 -1.32 0.01 -0.05 -0.04 2.28 0.88 2hppP1 PRO 353 HB3 -0.53 0.16 0.07 -0.04 2.02 1.68 2hppP1 PRO 353 HG2 -1.38 0.03 -0.05 -0.04 2.03 0.58 2hppP1 PRO 353 HG3 -1.22 0.09 -0.07 -0.04 2.03 0.79 2hppP1 PRO 353 HD2 -1.89 0.09 -0.04 -0.04 3.68 1.80 2hppP1 PRO 353 HD3 -0.78 0.05 -0.50 -0.04 3.65 2.38 2hppP1 ASP 354 H 0.22 -0.08 -0.63 -0.55 8.40 7.37 2hppP1 ASP 354 HA 0.03 0.24 0.55 -0.75 4.63 4.70 2hppP1 ASP 354 HB2 0.51 -0.04 0.15 -0.04 2.71 3.29 2hppP1 ASP 354 HB3 0.09 -0.07 0.07 -0.04 2.70 2.75 2hppP1 GLY 355 H 0.20 -0.20 0.11 -0.55 8.43 8.00 2hppP1 GLY 355 HA2 0.07 0.10 0.22 -0.51 4.01 3.89 2hppP1 GLY 355 HA3 0.05 0.16 0.54 -0.51 4.01 4.25 2hppP1 ASP 356 H 0.20 -0.28 0.13 -0.55 8.40 7.90 2hppP1 ASP 356 HA 0.01 -0.02 0.40 -0.75 4.63 4.27 2hppP1 ASP 356 HB2 0.08 -0.03 0.19 -0.04 2.71 2.92 2hppP1 ASP 356 HB3 0.38 0.24 0.22 -0.04 2.70 3.50 2hppP1 GLU 357 H -0.01 0.09 0.22 -0.55 8.60 8.36 2hppP1 GLU 357 HA -0.02 0.14 0.49 -0.75 4.29 4.15 2hppP1 GLU 357 HB2 -0.05 0.03 0.02 -0.04 2.09 2.06 2hppP1 GLU 357 HB3 -0.02 0.05 0.14 -0.04 1.99 2.12 2hppP1 GLU 357 HG2 -0.03 0.02 0.07 -0.04 2.34 2.37 2hppP1 GLU 357 HG3 -0.04 -0.17 0.09 -0.04 2.34 2.18 2hppP1 GLU 358 H -0.07 -0.10 -0.32 -0.55 8.60 7.56 2hppP1 GLU 358 HA -0.23 0.11 0.48 -0.75 4.29 3.89 2hppP1 GLU 358 HB2 -0.33 -0.02 0.03 -0.04 2.09 1.73 2hppP1 GLU 358 HB3 -0.48 -0.05 0.02 -0.04 1.99 1.44 2hppP1 GLU 358 HG2 -1.67 -0.05 -0.12 -0.04 2.34 0.46 2hppP1 GLU 358 HG3 -0.85 0.05 -0.65 -0.04 2.34 0.85 2hppP1 GLY 359 H 0.09 0.11 -0.05 -0.55 8.43 8.02 2hppP1 GLY 359 HA2 -0.06 0.29 0.23 -0.51 4.01 3.96 2hppP1 GLY 359 HA3 -0.15 0.07 0.57 -0.51 4.01 4.00 2hppP1 ALA 360 H 0.34 0.13 0.08 -0.55 8.40 8.40 2hppP1 ALA 360 HA 0.14 0.07 0.15 -0.75 4.34 3.95 2hppP1 ALA 360 HB3 0.03 0.01 -0.10 -0.04 1.41 1.32 2hppP1 TRP 361 H -0.41 0.41 0.42 -0.55 7.97 7.84 2hppP1 TRP 361 HA 0.05 0.11 0.93 -0.75 4.62 4.95 2hppP1 TRP 361 HB2 0.01 -0.05 0.17 -0.04 3.23 3.32 2hppP1 TRP 361 HB3 -0.41 -0.09 -0.07 -0.04 3.23 2.62 2hppP1 TRP 361 HD1 0.28 0.67 0.36 -0.04 7.22 8.48 2hppP1 TRP 361 HE1 -0.03 -0.25 0.12 -0.04 10.20 10.00 2hppP1 TRP 361 HE3 -0.25 0.04 -0.12 -0.04 7.59 7.21 2hppP1 TRP 361 HZ2 -0.43 -0.20 -0.02 -0.04 7.44 6.74 2hppP1 TRP 361 HZ3 -0.08 0.02 -0.12 -0.04 7.13 6.91 2hppP1 TRP 361 HH2 -0.56 0.06 -0.10 -0.04 7.19 6.55 2hppP1 CYS 362 H 0.34 0.39 0.36 -0.55 8.50 9.04 2hppP1 CYS 362 HA -0.41 0.09 0.40 -0.75 4.58 3.90 2hppP1 CYS 362 HB2 -0.39 0.05 0.00 -0.04 2.97 2.59 2hppP1 CYS 362 HB3 -0.08 0.01 -0.49 -0.04 2.97 2.37 2hppP1 TYR 363 H -0.37 0.18 0.16 -0.55 8.29 7.71 2hppP1 TYR 363 HA 0.15 0.16 0.91 -0.75 4.56 5.03 2hppP1 TYR 363 HB2 -0.14 0.08 0.17 -0.04 3.06 3.13 2hppP1 TYR 363 HB3 0.02 0.08 0.30 -0.04 2.98 3.34 2hppP1 TYR 363 HD2 -0.02 0.11 0.05 -0.04 7.15 7.24 2hppP1 TYR 363 HE2 0.63 0.02 -0.08 -0.04 6.85 7.38 2hppP1 VAL 364 H 0.20 0.28 0.33 -0.55 8.24 8.50 2hppP1 VAL 364 HA 0.02 0.17 0.44 -0.75 4.13 4.01 2hppP1 VAL 364 HB 0.01 -0.03 -0.41 -0.04 2.12 1.65 2hppP1 VAL 364 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 2hppP1 VAL 364 HG23 -0.02 0.04 -0.28 -0.04 0.95 0.65 2hppP1 ALA 365 H 0.13 0.11 0.35 -0.55 8.40 8.44 2hppP1 ALA 365 HA 0.02 0.09 0.40 -0.75 4.34 4.11 2hppP1 ALA 365 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 2hppP1 ASP 366 H 0.02 0.15 0.16 -0.55 8.40 8.18 2hppP1 ASP 366 HA -0.02 0.29 0.92 -0.75 4.63 5.07 2hppP1 ASP 366 HB2 -0.01 0.02 0.19 -0.04 2.71 2.87 2hppP1 ASP 366 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.62 2hppP1 GLN 367 H 0.05 0.07 -0.02 -0.55 8.47 8.03 2hppP1 GLN 367 HA 0.03 0.24 0.83 -0.75 4.36 4.71 2hppP1 GLN 367 HB2 0.03 -0.05 0.04 -0.04 2.15 2.13 2hppP1 GLN 367 HB3 0.03 0.10 0.09 -0.04 2.02 2.19 2hppP1 GLN 367 HG2 0.01 0.10 0.00 -0.04 2.40 2.48 2hppP1 GLN 367 HG3 0.01 -0.15 -0.37 -0.04 2.39 1.85 2hppP1 GLN 367 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2hppP1 GLN 367 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 2hppP1 PRO 368 HA 0.11 -0.01 0.46 -0.51 4.44 4.50 2hppP1 PRO 368 HB2 0.05 0.05 0.01 -0.04 2.28 2.35 2hppP1 PRO 368 HB3 0.05 0.05 0.09 -0.04 2.02 2.17 2hppP1 PRO 368 HG2 0.03 0.05 0.10 -0.04 2.03 2.17 2hppP1 PRO 368 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 2hppP1 PRO 368 HD2 0.03 0.10 0.22 -0.04 3.68 4.00 2hppP1 PRO 368 HD3 0.03 0.19 0.21 -0.04 3.65 4.04 2hppP1 GLY 369 H 0.19 0.15 0.12 -0.55 8.43 8.36 2hppP1 GLY 369 HA2 0.24 0.00 0.33 -0.51 4.01 4.08 2hppP1 GLY 369 HA3 0.09 0.17 0.66 -0.51 4.01 4.43 2hppP1 ASP 370 H 0.15 0.57 -0.33 -0.55 8.40 8.25 2hppP1 ASP 370 HA 0.04 0.12 0.41 -0.75 4.63 4.44 2hppP1 ASP 370 HB2 0.12 0.21 0.14 -0.04 2.71 3.14 2hppP1 ASP 370 HB3 0.09 -0.17 0.03 -0.04 2.70 2.61 2hppP1 PHE 371 H -0.08 0.83 0.12 -0.55 8.34 8.65 2hppP1 PHE 371 HA -0.00 0.04 0.60 -0.75 4.62 4.50 2hppP1 PHE 371 HB2 -0.19 0.15 0.11 -0.04 3.15 3.19 2hppP1 PHE 371 HB3 0.03 -0.09 -0.34 -0.04 3.06 2.62 2hppP1 PHE 371 HD2 -0.09 -0.07 -0.08 -0.04 7.28 6.99 2hppP1 PHE 371 HE2 -0.64 -0.02 -0.11 -0.04 7.38 6.57 2hppP1 PHE 371 HZ -0.31 -0.02 -0.08 -0.04 7.32 6.87 2hppP1 GLU 372 H 0.08 0.53 0.30 -0.55 8.60 8.96 2hppP1 GLU 372 HA -0.72 0.11 0.63 -0.75 4.29 3.56 2hppP1 GLU 372 HB2 -0.12 -0.04 -0.25 -0.04 2.09 1.63 2hppP1 GLU 372 HB3 -0.08 0.06 0.04 -0.04 1.99 1.97 2hppP1 GLU 372 HG2 -0.14 -0.06 0.14 -0.04 2.34 2.23 2hppP1 GLU 372 HG3 -0.25 0.31 0.12 -0.04 2.34 2.47 2hppP1 TYR 373 H -0.01 0.07 0.19 -0.55 8.29 8.00 2hppP1 TYR 373 HA 0.27 0.15 0.64 -0.75 4.56 4.87 2hppP1 TYR 373 HB2 0.05 -0.05 0.04 -0.04 3.06 3.06 2hppP1 TYR 373 HB3 0.11 0.13 0.04 -0.04 2.98 3.22 2hppP1 TYR 373 HD2 0.17 0.05 -0.33 -0.04 7.15 7.01 2hppP1 TYR 373 HE2 0.12 0.07 -0.05 -0.04 6.85 6.94 2hppP1 CYS 374 H 0.32 0.75 0.39 -0.55 8.50 9.41 2hppP1 CYS 374 HA 0.07 0.05 0.71 -0.75 4.58 4.65 2hppP1 CYS 374 HB2 0.05 0.15 -0.17 -0.04 2.97 2.96 2hppP1 CYS 374 HB3 -0.04 -0.04 -0.13 -0.04 2.97 2.72 2hppP1 ASN 375 H 0.02 0.23 0.08 -0.55 8.53 8.31 2hppP1 ASN 375 HA 0.07 0.12 0.64 -0.75 4.76 4.83 2hppP1 ASN 375 HB2 0.02 -0.04 0.16 -0.04 2.88 2.99 2hppP1 ASN 375 HB3 -0.01 0.01 0.26 -0.04 2.79 3.01 2hppP1 ASN 375 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.00 2hppP1 ASN 375 HD22 0.05 0.01 0.04 -0.04 7.74 7.79 2hppP1 LEU 376 H 0.04 0.24 0.25 -0.55 8.37 8.35 2hppP1 LEU 376 HA -0.15 0.26 0.95 -0.75 4.35 4.65 2hppP1 LEU 376 HB2 -0.72 0.00 -0.06 -0.04 1.64 0.83 2hppP1 LEU 376 HB3 -0.28 -0.02 0.14 -0.04 1.64 1.43 2hppP1 LEU 376 HG -0.57 -0.00 -0.06 -0.04 1.64 0.96 2hppP1 LEU 376 HD13 -0.30 -0.07 -0.54 -0.04 0.93 -0.02 2hppP1 LEU 376 HD23 -0.40 0.02 -0.11 -0.04 0.89 0.36 2hppP1 ASN 377 H -0.25 0.21 0.10 -0.55 8.53 8.05 2hppP1 ASN 377 HA -0.04 0.17 0.97 -0.75 4.76 5.10 2hppP1 ASN 377 HB2 -0.04 -0.02 0.03 -0.04 2.88 2.80 2hppP1 ASN 377 HB3 -0.07 0.04 0.14 -0.04 2.79 2.86 2hppP1 ASN 377 HD21 0.00 -0.00 0.01 -0.04 7.03 6.99 2hppP1 ASN 377 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.66 2hppP1 TYR 378 H 0.24 0.14 0.15 -0.55 8.29 8.27 2hppP1 TYR 378 HA 0.01 0.40 0.97 -0.75 4.56 5.18 2hppP1 TYR 378 HB2 -0.00 -0.00 0.12 -0.04 3.06 3.13 2hppP1 TYR 378 HB3 0.01 0.09 0.22 -0.04 2.98 3.26 2hppP1 TYR 378 HD2 0.00 0.01 -0.09 -0.04 7.15 7.04 2hppP1 TYR 378 HE2 -0.00 0.01 -0.17 -0.04 6.85 6.65 2hppP1 CYS 379 H 0.15 0.38 0.18 -0.55 8.50 8.66 2hppP1 CYS 379 HA 0.05 0.20 0.56 -0.75 4.58 4.63 2hppP1 CYS 379 HB2 0.06 0.02 -0.09 -0.04 2.97 2.91 2hppP1 CYS 379 HB3 0.04 -0.01 0.02 -0.04 2.97 2.97