============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 2 0.840 17.742 -1.894 -7.875 -99.200 -91.000 PHE 10 1.000 5.153 -5.918 1.271 -99.200 -91.000 TRP 12 1.040 -1.882 -4.887 7.554 -99.200 -91.000 TRP6 12 1.020 -1.485 -7.129 8.171 -99.200 -91.000 HIS 21 0.900 -10.400 17.525 -0.539 -99.200 -91.000 PHE 30 1.000 12.878 -0.829 5.001 -99.200 -91.000 HIS 45 0.900 -18.005 -6.431 1.336 -99.200 -91.000 PHE 69 1.000 1.136 9.245 4.979 -99.200 -91.000 TYR 82 0.840 -5.419 -9.113 -0.540 -99.200 -91.000 HIS 88 0.900 -7.480 -3.925 8.490 -99.200 -91.000 TRP 90 1.040 -12.563 2.484 5.186 -99.200 -91.000 TRP6 90 1.020 -13.693 2.995 7.192 -99.200 -91.000 PHE 91 1.000 -17.595 0.695 6.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gg1A4 THR 303 H 0.06 0.13 0.00 -0.55 8.28 7.92 2gg1A4 THR 303 HA 0.03 -0.01 0.15 -0.75 4.39 3.81 2gg1A4 THR 303 HB 0.01 -0.00 0.02 -0.04 4.32 4.31 2gg1A4 THR 303 HG23 0.03 -0.02 0.02 -0.04 1.22 1.21 2gg1A4 TYR 304 H 0.33 0.10 0.05 -0.55 8.29 8.21 2gg1A4 TYR 304 HA -0.01 0.14 0.49 -0.75 4.56 4.43 2gg1A4 TYR 304 HB2 -0.01 0.29 0.08 -0.04 3.06 3.37 2gg1A4 TYR 304 HB3 -0.01 -0.07 0.05 -0.04 2.98 2.90 2gg1A4 TYR 304 HD2 -0.00 0.00 -0.01 -0.04 7.15 7.10 2gg1A4 TYR 304 HE2 -0.00 -0.01 -0.00 -0.04 6.85 6.79 2gg1A4 THR 305 H 0.05 0.29 0.25 -0.55 8.28 8.32 2gg1A4 THR 305 HA -0.07 0.06 0.33 -0.75 4.39 3.95 2gg1A4 THR 305 HB -0.19 0.29 -0.10 -0.04 4.32 4.28 2gg1A4 THR 305 HG23 -0.03 0.09 -0.38 -0.04 1.22 0.86 2gg1A4 VAL 306 H -0.01 0.15 0.12 -0.55 8.24 7.95 2gg1A4 VAL 306 HA 0.04 0.15 0.87 -0.75 4.13 4.43 2gg1A4 VAL 306 HB 0.02 -0.05 0.16 -0.04 2.12 2.21 2gg1A4 VAL 306 HG13 0.05 0.07 -0.02 -0.04 0.97 1.03 2gg1A4 VAL 306 HG23 0.01 0.00 0.08 -0.04 0.95 1.00 2gg1A4 CYS 307 H 0.10 0.19 0.17 -0.55 8.50 8.41 2gg1A4 CYS 307 HA 0.09 0.05 0.23 -0.75 4.58 4.19 2gg1A4 CYS 307 HB2 0.48 0.01 -0.12 -0.04 2.97 3.30 2gg1A4 CYS 307 HB3 0.17 0.03 0.03 -0.04 2.97 3.16 2gg1A4 ASP 308 H 0.00 0.08 0.16 -0.55 8.40 8.09 2gg1A4 ASP 308 HA -0.02 0.10 0.34 -0.75 4.63 4.30 2gg1A4 ASP 308 HB2 -0.05 0.10 0.15 -0.04 2.71 2.87 2gg1A4 ASP 308 HB3 -0.13 -0.05 0.15 -0.04 2.70 2.62 2gg1A4 LYS 309 H -0.02 0.20 0.22 -0.55 8.42 8.27 2gg1A4 LYS 309 HA 0.20 0.09 0.44 -0.75 4.32 4.29 2gg1A4 LYS 309 HB2 0.05 -0.04 0.07 -0.04 1.87 1.90 2gg1A4 LYS 309 HB3 0.05 0.08 0.17 -0.04 1.79 2.05 2gg1A4 LYS 309 HG2 -0.07 -0.17 0.08 -0.04 1.46 1.27 2gg1A4 LYS 309 HG3 -0.06 0.07 -0.12 -0.04 1.46 1.31 2gg1A4 LYS 309 HD2 0.01 0.05 -0.02 -0.04 1.69 1.68 2gg1A4 LYS 309 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 2gg1A4 LYS 309 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 2gg1A4 LYS 309 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.97 2gg1A4 THR 310 H -0.28 0.02 -0.53 -0.55 8.28 6.94 2gg1A4 THR 310 HA -0.24 0.22 0.76 -0.75 4.39 4.38 2gg1A4 THR 310 HB -0.10 -0.05 -0.04 -0.04 4.32 4.09 2gg1A4 THR 310 HG23 -0.13 -0.01 -0.12 -0.04 1.22 0.92 2gg1A4 LYS 311 H -0.76 0.58 -0.00 -0.55 8.42 7.69 2gg1A4 LYS 311 HA -0.21 0.15 0.47 -0.75 4.32 3.97 2gg1A4 LYS 311 HB2 -0.32 0.07 0.11 -0.04 1.87 1.69 2gg1A4 LYS 311 HB3 -0.11 -0.18 0.02 -0.04 1.79 1.48 2gg1A4 LYS 311 HG2 -0.12 0.10 -0.02 -0.04 1.46 1.38 2gg1A4 LYS 311 HG3 -0.18 -0.08 0.01 -0.04 1.46 1.17 2gg1A4 LYS 311 HD2 -0.05 0.05 0.00 -0.04 1.69 1.66 2gg1A4 LYS 311 HD3 -0.04 -0.11 0.06 -0.04 1.68 1.54 2gg1A4 LYS 311 HE2 0.03 -0.05 -0.06 -0.04 2.99 2.88 2gg1A4 LYS 311 HE3 0.02 -0.17 -0.14 -0.04 2.99 2.66 2gg1A4 PHE 312 H -1.41 0.06 -0.13 -0.55 8.34 6.31 2gg1A4 PHE 312 HA -0.05 0.35 0.74 -0.75 4.62 4.91 2gg1A4 PHE 312 HB2 -0.16 0.02 -0.05 -0.04 3.15 2.92 2gg1A4 PHE 312 HB3 -0.04 -0.09 -0.08 -0.04 3.06 2.81 2gg1A4 PHE 312 HD2 -0.10 -0.04 -0.12 -0.04 7.28 6.98 2gg1A4 PHE 312 HE2 -0.04 0.03 -0.11 -0.04 7.38 7.22 2gg1A4 PHE 312 HZ -0.02 0.00 -0.25 -0.04 7.32 7.01 2gg1A4 THR 313 H 0.05 0.15 0.31 -0.55 8.28 8.24 2gg1A4 THR 313 HA -0.30 0.15 0.73 -0.75 4.39 4.21 2gg1A4 THR 313 HB -0.04 0.12 -0.17 -0.04 4.32 4.19 2gg1A4 THR 313 HG23 0.01 0.05 -0.13 -0.04 1.22 1.10 2gg1A4 TRP 314 H 0.14 0.17 0.13 -0.55 7.97 7.86 2gg1A4 TRP 314 HA -0.03 0.08 0.60 -0.75 4.62 4.52 2gg1A4 TRP 314 HB2 -0.03 0.02 0.12 -0.04 3.23 3.30 2gg1A4 TRP 314 HB3 -0.08 -0.01 -0.11 -0.04 3.23 3.00 2gg1A4 TRP 314 HD1 -0.05 0.01 -0.09 -0.04 7.22 7.04 2gg1A4 TRP 314 HE1 0.02 0.03 -0.07 -0.04 10.20 10.15 2gg1A4 TRP 314 HE3 0.01 -0.01 0.10 -0.04 7.59 7.65 2gg1A4 TRP 314 HZ2 -0.00 -0.04 0.21 -0.04 7.44 7.56 2gg1A4 TRP 314 HZ3 0.02 0.01 0.05 -0.04 7.13 7.17 2gg1A4 TRP 314 HH2 0.02 0.03 0.05 -0.04 7.19 7.24 2gg1A4 LYS 315 H 0.06 0.56 0.40 -0.55 8.42 8.89 2gg1A4 LYS 315 HA 0.03 0.17 0.84 -0.75 4.32 4.61 2gg1A4 LYS 315 HB2 -0.02 -0.04 -0.33 -0.04 1.87 1.44 2gg1A4 LYS 315 HB3 -0.07 -0.11 -0.54 -0.04 1.79 1.03 2gg1A4 LYS 315 HG2 -0.08 -0.01 -0.19 -0.04 1.46 1.14 2gg1A4 LYS 315 HG3 -0.04 -0.01 -0.07 -0.04 1.46 1.31 2gg1A4 LYS 315 HD2 -0.07 0.10 -0.18 -0.04 1.69 1.50 2gg1A4 LYS 315 HD3 -0.19 -0.02 -0.13 -0.04 1.68 1.31 2gg1A4 LYS 315 HE2 -0.10 -0.04 -0.06 -0.04 2.99 2.75 2gg1A4 LYS 315 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.83 2gg1A4 ARG 316 H -0.02 0.60 0.31 -0.55 8.46 8.80 2gg1A4 ARG 316 HA -0.08 0.09 0.42 -0.75 4.34 4.01 2gg1A4 ARG 316 HB2 -0.11 0.11 -0.03 -0.04 1.90 1.83 2gg1A4 ARG 316 HB3 -0.13 -0.13 0.03 -0.04 1.80 1.52 2gg1A4 ARG 316 HG2 -0.13 0.35 -0.21 -0.04 1.67 1.63 2gg1A4 ARG 316 HG3 -0.12 -0.02 0.02 -0.04 1.67 1.51 2gg1A4 ARG 316 HD2 -0.08 -0.09 -0.25 -0.04 3.22 2.77 2gg1A4 ARG 316 HD3 -0.09 0.01 -0.09 -0.04 3.22 3.01 2gg1A4 ALA 317 H -0.18 0.12 0.05 -0.55 8.40 7.84 2gg1A4 ALA 317 HA -0.01 0.07 0.51 -0.75 4.34 4.15 2gg1A4 ALA 317 HB3 -0.63 0.02 0.05 -0.04 1.41 0.80 2gg1A4 PRO 318 HA -0.03 0.13 0.33 -0.51 4.44 4.36 2gg1A4 PRO 318 HB2 0.10 -0.00 -0.06 -0.04 2.28 2.28 2gg1A4 PRO 318 HB3 0.08 -0.04 -0.05 -0.04 2.02 1.97 2gg1A4 PRO 318 HG2 0.16 0.15 0.01 -0.04 2.03 2.31 2gg1A4 PRO 318 HG3 0.13 -0.20 0.17 -0.04 2.03 2.09 2gg1A4 PRO 318 HD2 0.05 0.05 0.20 -0.04 3.68 3.94 2gg1A4 PRO 318 HD3 0.09 0.10 0.14 -0.04 3.65 3.93 2gg1A4 THR 319 H -0.11 0.90 0.40 -0.55 8.28 8.92 2gg1A4 THR 319 HA -0.64 0.08 0.90 -0.75 4.39 3.97 2gg1A4 THR 319 HB -0.14 0.01 0.07 -0.04 4.32 4.21 2gg1A4 THR 319 HG23 -0.21 0.01 -0.15 -0.04 1.22 0.84 2gg1A4 ASP 320 H -0.36 0.16 0.13 -0.55 8.40 7.78 2gg1A4 ASP 320 HA 0.04 0.05 0.61 -0.75 4.63 4.57 2gg1A4 ASP 320 HB2 0.04 0.04 0.15 -0.04 2.71 2.90 2gg1A4 ASP 320 HB3 0.09 -0.07 0.05 -0.04 2.70 2.73 2gg1A4 SER 321 H 0.04 0.53 0.33 -0.55 8.46 8.81 2gg1A4 SER 321 HA 0.02 0.12 0.27 -0.75 4.49 4.15 2gg1A4 SER 321 HB2 0.01 0.07 -0.08 -0.04 3.95 3.91 2gg1A4 SER 321 HB3 0.03 -0.00 -0.24 -0.04 3.93 3.69 2gg1A4 GLY 322 H 0.06 -0.09 -0.05 -0.55 8.43 7.80 2gg1A4 GLY 322 HA2 0.05 0.05 0.18 -0.51 4.01 3.78 2gg1A4 GLY 322 HA3 0.04 0.26 0.83 -0.51 4.01 4.63 2gg1A4 HIS 323 H 0.10 -0.08 -0.04 -0.55 8.41 7.85 2gg1A4 HIS 323 HA 0.02 0.21 0.79 -0.75 4.63 4.89 2gg1A4 HIS 323 HB2 0.00 0.06 -0.24 -0.04 3.26 3.04 2gg1A4 HIS 323 HB3 0.00 -0.00 0.10 -0.04 3.20 3.26 2gg1A4 HIS 323 HD2 0.01 0.05 0.06 -0.04 6.97 7.05 2gg1A4 HIS 323 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.69 2gg1A4 ASP 324 H 0.01 0.18 -0.03 -0.55 8.40 8.01 2gg1A4 ASP 324 HA -0.00 0.02 0.28 -0.75 4.63 4.18 2gg1A4 ASP 324 HB2 -0.23 0.15 -0.30 -0.04 2.71 2.29 2gg1A4 ASP 324 HB3 -0.07 0.02 0.21 -0.04 2.70 2.82 2gg1A4 THR 325 H 0.04 -0.05 -0.15 -0.55 8.28 7.58 2gg1A4 THR 325 HA 0.04 0.20 0.66 -0.75 4.39 4.54 2gg1A4 THR 325 HB 0.04 -0.01 0.14 -0.04 4.32 4.44 2gg1A4 THR 325 HG23 0.02 0.04 -0.10 -0.04 1.22 1.13 2gg1A4 VAL 326 H 0.05 0.61 0.36 -0.55 8.24 8.72 2gg1A4 VAL 326 HA 0.04 -0.03 1.09 -0.75 4.13 4.47 2gg1A4 VAL 326 HB 0.07 -0.06 -0.19 -0.04 2.12 1.90 2gg1A4 VAL 326 HG13 0.06 0.02 -0.41 -0.04 0.97 0.61 2gg1A4 VAL 326 HG23 0.12 0.07 -0.28 -0.04 0.95 0.81 2gg1A4 VAL 327 H 0.01 0.95 0.40 -0.55 8.24 9.06 2gg1A4 VAL 327 HA 0.09 0.38 1.16 -0.75 4.13 5.01 2gg1A4 VAL 327 HB 0.31 0.03 0.12 -0.04 2.12 2.53 2gg1A4 VAL 327 HG13 0.07 -0.04 -0.10 -0.04 0.97 0.86 2gg1A4 VAL 327 HG23 0.08 0.08 -0.02 -0.04 0.95 1.04 2gg1A4 MET 328 H 0.09 0.55 0.36 -0.55 8.47 8.92 2gg1A4 MET 328 HA -0.03 0.25 0.46 -0.75 4.52 4.44 2gg1A4 MET 328 HB2 0.01 0.03 -0.06 -0.04 2.15 2.10 2gg1A4 MET 328 HB3 0.02 -0.09 -0.25 -0.04 2.03 1.67 2gg1A4 MET 328 HG2 -0.01 -0.05 -0.24 -0.04 2.63 2.29 2gg1A4 MET 328 HG3 -0.03 -0.02 -0.70 -0.04 2.56 1.76 2gg1A4 MET 328 HE3 0.09 -0.02 -0.14 -0.04 2.10 1.99 2gg1A4 GLU 329 H -0.06 0.75 0.27 -0.55 8.60 9.01 2gg1A4 GLU 329 HA -0.17 0.21 0.84 -0.75 4.29 4.42 2gg1A4 GLU 329 HB2 -0.19 -0.06 -0.02 -0.04 2.09 1.79 2gg1A4 GLU 329 HB3 -0.19 0.01 -0.11 -0.04 1.99 1.66 2gg1A4 GLU 329 HG2 -0.59 0.33 0.03 -0.04 2.34 2.07 2gg1A4 GLU 329 HG3 -0.73 -0.06 -0.20 -0.04 2.34 1.31 2gg1A4 VAL 330 H -0.09 0.73 0.22 -0.55 8.24 8.56 2gg1A4 VAL 330 HA -0.04 0.22 1.04 -0.75 4.13 4.60 2gg1A4 VAL 330 HB -0.07 -0.07 0.02 -0.04 2.12 1.97 2gg1A4 VAL 330 HG13 -0.16 0.01 -0.23 -0.04 0.97 0.55 2gg1A4 VAL 330 HG23 -0.12 -0.05 -0.07 -0.04 0.95 0.67 2gg1A4 GLY 331 H 0.02 0.42 0.28 -0.55 8.43 8.60 2gg1A4 GLY 331 HA2 0.12 0.20 1.08 -0.51 4.01 4.89 2gg1A4 GLY 331 HA3 0.05 0.12 0.29 -0.51 4.01 3.96 2gg1A4 PHE 332 H 0.50 0.12 0.10 -0.55 8.34 8.51 2gg1A4 PHE 332 HA 0.07 0.12 0.63 -0.75 4.62 4.69 2gg1A4 PHE 332 HB2 0.06 -0.09 0.02 -0.04 3.15 3.09 2gg1A4 PHE 332 HB3 0.06 -0.09 -0.00 -0.04 3.06 2.99 2gg1A4 PHE 332 HD2 0.02 -0.20 -0.27 -0.04 7.28 6.79 2gg1A4 PHE 332 HE2 0.01 0.17 -0.42 -0.04 7.38 7.09 2gg1A4 PHE 332 HZ 0.01 -0.01 -0.12 -0.04 7.32 7.17 2gg1A4 SER 333 H -0.00 0.17 0.02 -0.55 8.46 8.09 2gg1A4 SER 333 HA -0.40 0.24 0.79 -0.75 4.49 4.36 2gg1A4 SER 333 HB2 -0.12 -0.04 0.22 -0.04 3.95 3.97 2gg1A4 SER 333 HB3 -0.13 0.08 0.02 -0.04 3.93 3.86 2gg1A4 GLY 334 H 0.14 0.08 -0.21 -0.55 8.43 7.89 2gg1A4 GLY 334 HA2 0.07 0.07 0.08 -0.51 4.01 3.71 2gg1A4 GLY 334 HA3 0.06 0.14 0.71 -0.51 4.01 4.41 2gg1A4 THR 335 H 0.22 0.03 0.02 -0.55 8.28 8.00 2gg1A4 THR 335 HA 0.11 0.04 0.33 -0.75 4.39 4.12 2gg1A4 THR 335 HB 0.15 -0.06 0.05 -0.04 4.32 4.41 2gg1A4 THR 335 HG23 0.06 0.10 -0.05 -0.04 1.22 1.30 2gg1A4 ARG 336 H 0.06 0.04 -0.00 -0.55 8.46 8.01 2gg1A4 ARG 336 HA -0.23 0.12 0.36 -0.75 4.34 3.83 2gg1A4 ARG 336 HB2 -0.04 0.00 0.11 -0.04 1.90 1.94 2gg1A4 ARG 336 HB3 0.04 0.02 0.06 -0.04 1.80 1.87 2gg1A4 ARG 336 HG2 0.08 -0.03 -0.04 -0.04 1.67 1.64 2gg1A4 ARG 336 HG3 0.09 -0.05 -0.27 -0.04 1.67 1.40 2gg1A4 ARG 336 HD2 -0.01 0.12 -0.13 -0.04 3.22 3.16 2gg1A4 ARG 336 HD3 -0.03 -0.03 0.03 -0.04 3.22 3.15 2gg1A4 PRO 337 HA -0.09 0.52 0.59 -0.51 4.44 4.94 2gg1A4 PRO 337 HB2 -0.04 -0.03 0.19 -0.04 2.28 2.36 2gg1A4 PRO 337 HB3 -0.05 0.01 0.13 -0.04 2.02 2.07 2gg1A4 PRO 337 HG2 -0.07 0.01 0.12 -0.04 2.03 2.05 2gg1A4 PRO 337 HG3 -0.08 -0.02 0.17 -0.04 2.03 2.06 2gg1A4 PRO 337 HD2 -0.08 0.04 0.20 -0.04 3.68 3.80 2gg1A4 PRO 337 HD3 -0.17 0.02 0.21 -0.04 3.65 3.67 2gg1A4 CYS 338 H -0.05 0.01 0.29 -0.55 8.50 8.21 2gg1A4 CYS 338 HA 0.06 0.09 0.94 -0.75 4.58 4.92 2gg1A4 CYS 338 HB2 0.05 0.15 0.27 -0.04 2.97 3.40 2gg1A4 CYS 338 HB3 0.03 0.27 -0.02 -0.04 2.97 3.21 2gg1A4 ARG 339 H 0.03 0.45 0.32 -0.55 8.46 8.71 2gg1A4 ARG 339 HA 0.00 0.21 0.95 -0.75 4.34 4.75 2gg1A4 ARG 339 HB2 0.02 -0.11 0.03 -0.04 1.90 1.81 2gg1A4 ARG 339 HB3 0.01 0.07 -0.02 -0.04 1.80 1.81 2gg1A4 ARG 339 HG2 0.02 -0.01 -0.08 -0.04 1.67 1.55 2gg1A4 ARG 339 HG3 0.02 0.07 -0.09 -0.04 1.67 1.63 2gg1A4 ARG 339 HD2 0.05 -0.03 -0.57 -0.04 3.22 2.62 2gg1A4 ARG 339 HD3 0.04 -0.11 -0.29 -0.04 3.22 2.82 2gg1A4 ILE 340 H -0.03 0.48 0.19 -0.55 8.25 8.33 2gg1A4 ILE 340 HA -0.13 0.02 0.30 -0.75 4.18 3.61 2gg1A4 ILE 340 HB -0.09 0.11 0.15 -0.04 1.89 2.01 2gg1A4 ILE 340 HG12 -0.12 -0.11 -0.24 -0.04 1.49 0.99 2gg1A4 ILE 340 HG13 -0.06 0.10 -0.17 -0.04 1.21 1.04 2gg1A4 ILE 340 HG23 -0.30 -0.03 -0.28 -0.04 0.93 0.28 2gg1A4 ILE 340 HD13 -0.08 -0.00 -0.34 -0.04 0.88 0.42 2gg1A4 PRO 341 HA -0.02 0.16 0.59 -0.51 4.44 4.66 2gg1A4 PRO 341 HB2 0.04 -0.08 0.21 -0.04 2.28 2.41 2gg1A4 PRO 341 HB3 0.04 0.06 0.12 -0.04 2.02 2.20 2gg1A4 PRO 341 HG2 0.03 -0.08 -0.01 -0.04 2.03 1.92 2gg1A4 PRO 341 HG3 0.20 0.13 0.07 -0.04 2.03 2.39 2gg1A4 PRO 341 HD2 -0.41 0.01 0.06 -0.04 3.68 3.30 2gg1A4 PRO 341 HD3 0.02 0.28 0.29 -0.04 3.65 4.20 2gg1A4 VAL 342 H -0.04 0.52 -0.02 -0.55 8.24 8.15 2gg1A4 VAL 342 HA -0.02 0.36 1.17 -0.75 4.13 4.89 2gg1A4 VAL 342 HB -0.01 -0.02 -0.06 -0.04 2.12 1.99 2gg1A4 VAL 342 HG13 -0.08 -0.01 -0.17 -0.04 0.97 0.67 2gg1A4 VAL 342 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.85 2gg1A4 ARG 343 H 0.07 0.85 0.37 -0.55 8.46 9.20 2gg1A4 ARG 343 HA 0.04 0.19 0.80 -0.75 4.34 4.63 2gg1A4 ARG 343 HB2 0.04 -0.07 0.16 -0.04 1.90 1.99 2gg1A4 ARG 343 HB3 0.03 0.05 -0.09 -0.04 1.80 1.75 2gg1A4 ARG 343 HG2 0.11 0.10 -0.05 -0.04 1.67 1.79 2gg1A4 ARG 343 HG3 0.12 -0.09 -0.24 -0.04 1.67 1.42 2gg1A4 ARG 343 HD2 -0.06 -0.02 -0.08 -0.04 3.22 3.02 2gg1A4 ARG 343 HD3 -0.01 0.00 -0.08 -0.04 3.22 3.10 2gg1A4 ALA 344 H 0.07 0.17 0.24 -0.55 8.40 8.32 2gg1A4 ALA 344 HA 0.18 0.16 0.80 -0.75 4.34 4.72 2gg1A4 ALA 344 HB3 0.10 -0.00 -0.26 -0.04 1.41 1.21 2gg1A4 VAL 345 H 0.19 0.50 0.23 -0.55 8.24 8.60 2gg1A4 VAL 345 HA 0.08 0.27 0.99 -0.75 4.13 4.71 2gg1A4 VAL 345 HB 0.08 0.13 -0.59 -0.04 2.12 1.70 2gg1A4 VAL 345 HG13 0.03 0.02 -0.25 -0.04 0.97 0.72 2gg1A4 VAL 345 HG23 0.22 -0.02 -0.30 -0.04 0.95 0.81 2gg1A4 ALA 346 H 0.07 0.33 0.24 -0.55 8.40 8.50 2gg1A4 ALA 346 HA 0.10 0.14 0.73 -0.75 4.34 4.55 2gg1A4 ALA 346 HB3 0.06 0.01 0.18 -0.04 1.41 1.62 2gg1A4 HIS 347 H 0.13 0.26 -0.13 -0.55 8.41 8.13 2gg1A4 HIS 347 HA 0.05 -0.02 0.15 -0.75 4.63 4.06 2gg1A4 HIS 347 HB2 0.02 -0.03 -0.04 -0.04 3.26 3.17 2gg1A4 HIS 347 HB3 0.02 0.13 -0.08 -0.04 3.20 3.22 2gg1A4 HIS 347 HD2 -0.01 -0.04 -0.01 -0.04 6.97 6.86 2gg1A4 HIS 347 HE1 0.01 0.01 -0.05 -0.04 7.75 7.67 2gg1A4 GLY 348 H 0.06 0.07 -0.23 -0.55 8.43 7.79 2gg1A4 GLY 348 HA2 0.13 -0.04 0.10 -0.51 4.01 3.69 2gg1A4 GLY 348 HA3 0.08 0.02 0.32 -0.51 4.01 3.93 2gg1A4 VAL 349 H 0.12 0.08 -0.78 -0.55 8.24 7.11 2gg1A4 VAL 349 HA 0.07 0.17 0.74 -0.75 4.13 4.36 2gg1A4 VAL 349 HB 0.07 0.15 0.15 -0.04 2.12 2.45 2gg1A4 VAL 349 HG13 0.03 -0.06 -0.12 -0.04 0.97 0.79 2gg1A4 VAL 349 HG23 0.09 0.12 -0.13 -0.04 0.95 0.98 2gg1A4 PRO 350 HA 0.02 0.01 0.34 -0.51 4.44 4.30 2gg1A4 PRO 350 HB2 -0.03 0.05 0.18 -0.04 2.28 2.44 2gg1A4 PRO 350 HB3 -0.08 0.01 0.01 -0.04 2.02 1.93 2gg1A4 PRO 350 HG2 -0.02 0.06 -0.01 -0.04 2.03 2.02 2gg1A4 PRO 350 HG3 -0.01 -0.00 -0.10 -0.04 2.03 1.87 2gg1A4 PRO 350 HD2 0.03 0.13 0.03 -0.04 3.68 3.83 2gg1A4 PRO 350 HD3 0.07 0.22 -0.11 -0.04 3.65 3.79 2gg1A4 GLU 351 H 0.03 0.48 0.08 -0.55 8.60 8.64 2gg1A4 GLU 351 HA 0.01 0.20 0.90 -0.75 4.29 4.65 2gg1A4 GLU 351 HB2 0.01 0.02 -0.01 -0.04 2.09 2.07 2gg1A4 GLU 351 HB3 0.02 -0.01 0.16 -0.04 1.99 2.12 2gg1A4 GLU 351 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.29 2gg1A4 GLU 351 HG3 0.01 -0.00 -0.22 -0.04 2.34 2.09 2gg1A4 VAL 352 H 0.02 0.13 0.21 -0.55 8.24 8.06 2gg1A4 VAL 352 HA 0.01 0.20 0.96 -0.75 4.13 4.55 2gg1A4 VAL 352 HB 0.01 0.03 -0.01 -0.04 2.12 2.11 2gg1A4 VAL 352 HG13 0.03 -0.02 0.06 -0.04 0.97 1.00 2gg1A4 VAL 352 HG23 0.02 0.03 -0.14 -0.04 0.95 0.82 2gg1A4 ASN 353 H 0.02 0.19 0.11 -0.55 8.53 8.30 2gg1A4 ASN 353 HA 0.03 0.37 0.85 -0.75 4.76 5.26 2gg1A4 ASN 353 HB2 0.01 0.03 0.17 -0.04 2.88 3.05 2gg1A4 ASN 353 HB3 0.02 0.03 0.23 -0.04 2.79 3.02 2gg1A4 ASN 353 HD21 0.02 0.02 0.07 -0.04 7.03 7.09 2gg1A4 ASN 353 HD22 0.02 0.11 0.11 -0.04 7.74 7.95 2gg1A4 VAL 354 H 0.06 0.50 0.12 -0.55 8.24 8.37 2gg1A4 VAL 354 HA 0.04 0.18 0.50 -0.75 4.13 4.10 2gg1A4 VAL 354 HB 0.06 0.02 0.01 -0.04 2.12 2.16 2gg1A4 VAL 354 HG13 0.05 0.05 -0.04 -0.04 0.97 0.99 2gg1A4 VAL 354 HG23 0.08 -0.01 -0.49 -0.04 0.95 0.49 2gg1A4 ALA 355 H 0.05 0.03 -0.38 -0.55 8.40 7.55 2gg1A4 ALA 355 HA 0.05 0.08 0.47 -0.75 4.34 4.19 2gg1A4 ALA 355 HB3 0.05 -0.01 -0.05 -0.04 1.41 1.36 2gg1A4 MET 356 H 0.04 0.77 0.18 -0.55 8.47 8.91 2gg1A4 MET 356 HA 0.02 0.10 0.91 -0.75 4.52 4.80 2gg1A4 MET 356 HB2 0.03 -0.04 0.04 -0.04 2.15 2.14 2gg1A4 MET 356 HB3 0.03 0.35 0.26 -0.04 2.03 2.63 2gg1A4 MET 356 HG2 0.02 0.00 -0.22 -0.04 2.63 2.40 2gg1A4 MET 356 HG3 0.02 -0.01 -0.01 -0.04 2.56 2.51 2gg1A4 MET 356 HE3 0.02 -0.00 0.01 -0.04 2.10 2.09 2gg1A4 LEU 357 H 0.02 0.19 0.06 -0.55 8.37 8.09 2gg1A4 LEU 357 HA 0.03 -0.03 0.22 -0.75 4.35 3.82 2gg1A4 LEU 357 HB2 0.02 -0.03 -0.06 -0.04 1.64 1.52 2gg1A4 LEU 357 HB3 0.02 0.07 -0.18 -0.04 1.64 1.51 2gg1A4 LEU 357 HG 0.02 0.12 -0.07 -0.04 1.64 1.67 2gg1A4 LEU 357 HD13 0.01 0.03 0.04 -0.04 0.93 0.97 2gg1A4 LEU 357 HD23 0.03 -0.04 -0.24 -0.04 0.89 0.60 2gg1A4 ILE 358 H 0.03 0.54 -0.15 -0.55 8.25 8.12 2gg1A4 ILE 358 HA 0.02 0.18 0.69 -0.75 4.18 4.31 2gg1A4 ILE 358 HB 0.02 -0.04 -0.09 -0.04 1.89 1.73 2gg1A4 ILE 358 HG12 0.03 -0.07 -0.35 -0.04 1.49 1.06 2gg1A4 ILE 358 HG13 0.03 -0.05 -0.06 -0.04 1.21 1.09 2gg1A4 ILE 358 HG23 0.01 0.01 0.01 -0.04 0.93 0.92 2gg1A4 ILE 358 HD13 0.03 0.02 -0.35 -0.04 0.88 0.53 2gg1A4 THR 359 H 0.02 0.26 0.04 -0.55 8.28 8.05 2gg1A4 THR 359 HA 0.01 0.25 0.69 -0.75 4.39 4.59 2gg1A4 THR 359 HB 0.02 -0.21 0.25 -0.04 4.32 4.34 2gg1A4 THR 359 HG23 0.01 0.00 -0.08 -0.04 1.22 1.11 2gg1A4 PRO 360 HA 0.01 0.11 0.43 -0.51 4.44 4.48 2gg1A4 PRO 360 HB2 0.01 0.02 0.19 -0.04 2.28 2.46 2gg1A4 PRO 360 HB3 0.01 0.02 0.07 -0.04 2.02 2.09 2gg1A4 PRO 360 HG2 0.01 0.02 -0.07 -0.04 2.03 1.94 2gg1A4 PRO 360 HG3 0.01 0.08 -0.03 -0.04 2.03 2.04 2gg1A4 PRO 360 HD2 0.00 0.10 -0.02 -0.04 3.68 3.72 2gg1A4 PRO 360 HD3 0.01 0.23 -0.48 -0.04 3.65 3.36 2gg1A4 ASN 361 H 0.01 0.11 -1.17 -0.55 8.53 6.93 2gg1A4 ASN 361 HA 0.00 0.18 0.61 -0.75 4.76 4.80 2gg1A4 ASN 361 HB2 0.00 0.04 -0.26 -0.04 2.88 2.62 2gg1A4 ASN 361 HB3 0.00 -0.04 0.08 -0.04 2.79 2.80 2gg1A4 ASN 361 HD21 0.00 0.00 -0.03 -0.04 7.03 6.96 2gg1A4 ASN 361 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 2gg1A4 PRO 362 HA 0.00 0.13 0.70 -0.51 4.44 4.76 2gg1A4 PRO 362 HB2 -0.03 -0.03 0.12 -0.04 2.28 2.30 2gg1A4 PRO 362 HB3 0.00 0.03 0.21 -0.04 2.02 2.22 2gg1A4 PRO 362 HG2 -0.03 0.03 0.22 -0.04 2.03 2.22 2gg1A4 PRO 362 HG3 -0.01 0.05 0.14 -0.04 2.03 2.17 2gg1A4 PRO 362 HD2 -0.01 0.12 0.03 -0.04 3.68 3.79 2gg1A4 PRO 362 HD3 -0.00 0.12 0.00 -0.04 3.65 3.73 2gg1A4 THR 363 H -0.01 0.26 0.21 -0.55 8.28 8.19 2gg1A4 THR 363 HA -0.03 0.28 0.97 -0.75 4.39 4.86 2gg1A4 THR 363 HB -0.04 -0.05 0.02 -0.04 4.32 4.21 2gg1A4 THR 363 HG23 -0.01 0.10 -0.02 -0.04 1.22 1.25 2gg1A4 MET 364 H -0.05 0.23 0.16 -0.55 8.47 8.27 2gg1A4 MET 364 HA -0.08 0.26 0.68 -0.75 4.52 4.63 2gg1A4 MET 364 HB2 -0.09 -0.02 -0.05 -0.04 2.15 1.95 2gg1A4 MET 364 HB3 -0.18 0.04 -0.22 -0.04 2.03 1.62 2gg1A4 MET 364 HG2 -0.04 0.03 -0.28 -0.04 2.63 2.31 2gg1A4 MET 364 HG3 -0.05 0.02 -0.31 -0.04 2.56 2.18 2gg1A4 MET 364 HE3 -0.20 0.01 -0.18 -0.04 2.10 1.69 2gg1A4 GLU 365 H -0.13 0.53 0.16 -0.55 8.60 8.62 2gg1A4 GLU 365 HA -0.20 0.24 0.88 -0.75 4.29 4.46 2gg1A4 GLU 365 HB2 -0.05 0.06 0.12 -0.04 2.09 2.18 2gg1A4 GLU 365 HB3 -0.06 -0.18 0.25 -0.04 1.99 1.96 2gg1A4 GLU 365 HG2 -0.06 -0.03 -0.35 -0.04 2.34 1.85 2gg1A4 GLU 365 HG3 -0.03 0.05 -0.02 -0.04 2.34 2.29 2gg1A4 ASN 366 H -0.07 0.17 0.16 -0.55 8.53 8.25 2gg1A4 ASN 366 HA 0.06 0.09 0.34 -0.75 4.76 4.50 2gg1A4 ASN 366 HB2 0.07 0.06 0.09 -0.04 2.88 3.06 2gg1A4 ASN 366 HB3 0.02 0.00 0.16 -0.04 2.79 2.93 2gg1A4 ASN 366 HD21 0.03 0.02 -0.02 -0.04 7.03 7.01 2gg1A4 ASN 366 HD22 0.03 0.02 -0.02 -0.04 7.74 7.74 2gg1A4 ASN 367 H 0.04 -0.02 -0.53 -0.55 8.53 7.47 2gg1A4 ASN 367 HA 0.21 0.25 0.91 -0.75 4.76 5.38 2gg1A4 ASN 367 HB2 0.05 -0.05 0.01 -0.04 2.88 2.86 2gg1A4 ASN 367 HB3 0.06 0.05 0.12 -0.04 2.79 2.97 2gg1A4 ASN 367 HD21 0.04 -0.02 -0.03 -0.04 7.03 6.98 2gg1A4 ASN 367 HD22 0.05 0.04 0.04 -0.04 7.74 7.82 2gg1A4 GLY 368 H 0.03 0.68 -0.00 -0.55 8.43 8.59 2gg1A4 GLY 368 HA2 0.27 0.00 0.32 -0.51 4.01 4.09 2gg1A4 GLY 368 HA3 0.25 0.19 1.00 -0.51 4.01 4.95 2gg1A4 GLY 369 H 0.04 0.04 -0.13 -0.55 8.43 7.83 2gg1A4 GLY 369 HA2 -0.03 0.24 0.82 -0.51 4.01 4.53 2gg1A4 GLY 369 HA3 -0.05 -0.03 0.26 -0.51 4.01 3.68 2gg1A4 GLY 370 H 0.00 0.22 0.23 -0.55 8.43 8.33 2gg1A4 GLY 370 HA2 -0.06 0.12 0.01 -0.51 4.01 3.58 2gg1A4 GLY 370 HA3 0.03 -0.02 0.27 -0.51 4.01 3.77 2gg1A4 PHE 371 H 0.06 0.10 -0.18 -0.55 8.34 7.77 2gg1A4 PHE 371 HA -0.02 0.21 0.64 -0.75 4.62 4.70 2gg1A4 PHE 371 HB2 -0.01 -0.10 -0.18 -0.04 3.15 2.82 2gg1A4 PHE 371 HB3 -0.01 -0.03 -0.10 -0.04 3.06 2.88 2gg1A4 PHE 371 HD2 -0.01 -0.05 -0.02 -0.04 7.28 7.16 2gg1A4 PHE 371 HE2 -0.02 -0.04 -0.02 -0.04 7.38 7.27 2gg1A4 PHE 371 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.23 2gg1A4 ILE 372 H 0.16 0.61 0.37 -0.55 8.25 8.84 2gg1A4 ILE 372 HA 0.07 0.17 0.84 -0.75 4.18 4.49 2gg1A4 ILE 372 HB 0.03 -0.08 -0.11 -0.04 1.89 1.69 2gg1A4 ILE 372 HG12 -0.01 0.05 -0.35 -0.04 1.49 1.15 2gg1A4 ILE 372 HG13 -0.03 -0.05 -0.28 -0.04 1.21 0.81 2gg1A4 ILE 372 HG23 0.01 0.02 -0.02 -0.04 0.93 0.90 2gg1A4 ILE 372 HD13 -0.05 0.02 -0.18 -0.04 0.88 0.64 2gg1A4 GLU 373 H 0.04 0.25 0.18 -0.55 8.60 8.53 2gg1A4 GLU 373 HA 0.06 0.45 1.23 -0.75 4.29 5.27 2gg1A4 GLU 373 HB2 0.02 -0.07 0.01 -0.04 2.09 2.01 2gg1A4 GLU 373 HB3 0.02 0.03 0.05 -0.04 1.99 2.05 2gg1A4 GLU 373 HG2 -0.01 -0.00 -0.08 -0.04 2.34 2.21 2gg1A4 GLU 373 HG3 0.05 0.15 -0.07 -0.04 2.34 2.44 2gg1A4 MET 374 H 0.05 0.86 0.31 -0.55 8.47 9.14 2gg1A4 MET 374 HA 0.04 0.07 0.70 -0.75 4.52 4.57 2gg1A4 MET 374 HB2 0.05 0.01 -0.10 -0.04 2.15 2.07 2gg1A4 MET 374 HB3 0.05 -0.00 -0.36 -0.04 2.03 1.68 2gg1A4 MET 374 HG2 0.07 -0.00 -0.30 -0.04 2.63 2.35 2gg1A4 MET 374 HG3 0.06 -0.02 -0.26 -0.04 2.56 2.31 2gg1A4 MET 374 HE3 0.08 -0.00 -0.28 -0.04 2.10 1.86 2gg1A4 GLN 375 H 0.05 0.53 0.20 -0.55 8.47 8.69 2gg1A4 GLN 375 HA 0.07 -0.03 0.04 -0.75 4.36 3.70 2gg1A4 GLN 375 HB2 0.04 -0.00 -0.01 -0.04 2.15 2.14 2gg1A4 GLN 375 HB3 0.04 0.05 -0.02 -0.04 2.02 2.05 2gg1A4 GLN 375 HG2 0.07 -0.11 0.11 -0.04 2.40 2.43 2gg1A4 GLN 375 HG3 0.04 0.25 0.07 -0.04 2.39 2.71 2gg1A4 GLN 375 HE21 0.06 0.21 -0.13 -0.04 6.97 7.07 2gg1A4 GLN 375 HE22 0.04 0.06 -0.16 -0.04 7.69 7.59 2gg1A4 LEU 376 H 0.06 0.22 0.01 -0.55 8.37 8.11 2gg1A4 LEU 376 HA 0.03 0.09 0.43 -0.75 4.35 4.16 2gg1A4 LEU 376 HB2 0.05 0.36 -0.07 -0.04 1.64 1.94 2gg1A4 LEU 376 HB3 0.05 -0.07 -0.06 -0.04 1.64 1.52 2gg1A4 LEU 376 HG 0.04 -0.13 0.03 -0.04 1.64 1.54 2gg1A4 LEU 376 HD13 0.03 0.02 -0.12 -0.04 0.93 0.82 2gg1A4 LEU 376 HD23 0.03 0.00 0.09 -0.04 0.89 0.98 2gg1A4 PRO 377 HA 0.02 0.03 0.39 -0.51 4.44 4.36 2gg1A4 PRO 377 HB2 0.02 0.03 0.04 -0.04 2.28 2.32 2gg1A4 PRO 377 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 2gg1A4 PRO 377 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 2gg1A4 PRO 377 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 2gg1A4 PRO 377 HD2 0.02 0.10 0.20 -0.04 3.68 3.96 2gg1A4 PRO 377 HD3 0.02 0.13 0.11 -0.04 3.65 3.87 2gg1A4 PRO 378 HA 0.04 0.11 0.37 -0.51 4.44 4.45 2gg1A4 PRO 378 HB2 0.01 -0.00 0.04 -0.04 2.28 2.29 2gg1A4 PRO 378 HB3 0.03 -0.01 0.15 -0.04 2.02 2.15 2gg1A4 PRO 378 HG2 0.01 0.02 0.09 -0.04 2.03 2.10 2gg1A4 PRO 378 HG3 0.01 0.00 0.10 -0.04 2.03 2.10 2gg1A4 PRO 378 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 2gg1A4 PRO 378 HD3 0.02 0.11 0.17 -0.04 3.65 3.92 2gg1A4 GLY 379 H 0.02 0.44 0.30 -0.55 8.43 8.64 2gg1A4 GLY 379 HA2 0.01 0.00 0.57 -0.51 4.01 4.08 2gg1A4 GLY 379 HA3 0.02 0.19 0.07 -0.51 4.01 3.79 2gg1A4 ASP 380 H 0.05 0.19 0.16 -0.55 8.40 8.26 2gg1A4 ASP 380 HA 0.04 0.06 1.00 -0.75 4.63 4.97 2gg1A4 ASP 380 HB2 0.22 0.01 0.16 -0.04 2.71 3.06 2gg1A4 ASP 380 HB3 0.12 0.00 0.04 -0.04 2.70 2.82 2gg1A4 ASN 381 H 0.04 0.70 0.55 -0.55 8.53 9.28 2gg1A4 ASN 381 HA 0.10 0.11 1.00 -0.75 4.76 5.21 2gg1A4 ASN 381 HB2 0.14 0.02 -0.02 -0.04 2.88 2.98 2gg1A4 ASN 381 HB3 0.11 -0.04 -0.04 -0.04 2.79 2.78 2gg1A4 ASN 381 HD21 0.07 -0.06 -0.23 -0.04 7.03 6.76 2gg1A4 ASN 381 HD22 0.06 0.23 -0.36 -0.04 7.74 7.63 2gg1A4 ILE 382 H 0.12 0.30 0.20 -0.55 8.25 8.33 2gg1A4 ILE 382 HA 0.15 0.21 0.36 -0.75 4.18 4.14 2gg1A4 ILE 382 HB 0.07 -0.10 0.30 -0.04 1.89 2.13 2gg1A4 ILE 382 HG12 0.07 0.13 -0.37 -0.04 1.49 1.27 2gg1A4 ILE 382 HG13 0.01 -0.07 -0.40 -0.04 1.21 0.71 2gg1A4 ILE 382 HG23 0.11 -0.04 -0.17 -0.04 0.93 0.78 2gg1A4 ILE 382 HD13 0.11 -0.03 -0.39 -0.04 0.88 0.53 2gg1A4 ILE 383 H 0.13 0.45 0.19 -0.55 8.25 8.46 2gg1A4 ILE 383 HA 0.13 0.20 0.95 -0.75 4.18 4.71 2gg1A4 ILE 383 HB 0.10 -0.02 0.02 -0.04 1.89 1.94 2gg1A4 ILE 383 HG12 0.09 0.01 -0.23 -0.04 1.49 1.31 2gg1A4 ILE 383 HG13 0.11 -0.08 -0.14 -0.04 1.21 1.07 2gg1A4 ILE 383 HG23 0.06 0.03 -0.20 -0.04 0.93 0.78 2gg1A4 ILE 383 HD13 0.06 0.00 -0.21 -0.04 0.88 0.68 2gg1A4 TYR 384 H 0.23 0.58 0.24 -0.55 8.29 8.79 2gg1A4 TYR 384 HA 0.10 0.37 0.88 -0.75 4.56 5.16 2gg1A4 TYR 384 HB2 0.05 -0.15 -0.07 -0.04 3.06 2.85 2gg1A4 TYR 384 HB3 0.05 0.07 -0.12 -0.04 2.98 2.94 2gg1A4 TYR 384 HD2 0.07 0.06 -0.19 -0.04 7.15 7.05 2gg1A4 TYR 384 HE2 0.07 -0.03 -0.13 -0.04 6.85 6.72 2gg1A4 VAL 385 H 0.08 0.68 -0.20 -0.55 8.24 8.25 2gg1A4 VAL 385 HA -0.06 0.42 1.00 -0.75 4.13 4.74 2gg1A4 VAL 385 HB -0.20 -0.08 0.06 -0.04 2.12 1.86 2gg1A4 VAL 385 HG13 -0.62 -0.02 -0.22 -0.04 0.97 0.08 2gg1A4 VAL 385 HG23 -0.08 0.01 -0.39 -0.04 0.95 0.45 2gg1A4 GLY 386 H 0.07 0.60 0.11 -0.55 8.43 8.67 2gg1A4 GLY 386 HA2 0.16 0.01 0.40 -0.51 4.01 4.07 2gg1A4 GLY 386 HA3 0.38 0.01 0.79 -0.51 4.01 4.68 2gg1A4 ASP 387 H 0.19 0.37 0.34 -0.55 8.40 8.75 2gg1A4 ASP 387 HA 0.25 0.16 0.83 -0.75 4.63 5.12 2gg1A4 ASP 387 HB2 0.03 0.09 0.03 -0.04 2.71 2.81 2gg1A4 ASP 387 HB3 0.08 -0.01 0.07 -0.04 2.70 2.80 2gg1A4 LEU 388 H 0.11 0.49 -0.02 -0.55 8.37 8.40 2gg1A4 LEU 388 HA -0.23 0.08 0.55 -0.75 4.35 4.00 2gg1A4 LEU 388 HB2 -0.11 0.33 0.18 -0.04 1.64 2.00 2gg1A4 LEU 388 HB3 -0.24 -0.04 -0.14 -0.04 1.64 1.18 2gg1A4 LEU 388 HG -2.48 -0.02 -0.00 -0.04 1.64 -0.90 2gg1A4 LEU 388 HD13 -0.47 0.01 -0.17 -0.04 0.93 0.26 2gg1A4 LEU 388 HD23 -0.60 -0.05 -0.35 -0.04 0.89 -0.14 2gg1A4 ASN 389 H 0.70 0.24 0.21 -0.55 8.53 9.13 2gg1A4 ASN 389 HA -0.11 0.45 0.65 -0.75 4.76 5.00 2gg1A4 ASN 389 HB2 -0.64 -0.12 -0.05 -0.04 2.88 2.04 2gg1A4 ASN 389 HB3 -1.55 0.15 -0.18 -0.04 2.79 1.17 2gg1A4 ASN 389 HD21 -0.03 0.30 -0.33 -0.04 7.03 6.93 2gg1A4 ASN 389 HD22 0.12 -0.04 -0.03 -0.04 7.74 7.74 2gg1A4 HIS 390 H 0.04 0.26 0.03 -0.55 8.41 8.20 2gg1A4 HIS 390 HA -0.06 0.02 0.44 -0.75 4.63 4.27 2gg1A4 HIS 390 HB2 0.03 0.12 -0.14 -0.04 3.26 3.23 2gg1A4 HIS 390 HB3 0.03 -0.05 0.12 -0.04 3.20 3.26 2gg1A4 HIS 390 HD2 -0.02 0.21 -0.09 -0.04 6.97 7.03 2gg1A4 HIS 390 HE1 -0.29 -0.02 0.04 -0.04 7.75 7.45 2gg1A4 GLN 391 H -0.18 0.12 0.14 -0.55 8.47 8.01 2gg1A4 GLN 391 HA 0.08 0.08 0.83 -0.75 4.36 4.59 2gg1A4 GLN 391 HB2 -0.05 -0.04 0.09 -0.04 2.15 2.11 2gg1A4 GLN 391 HB3 -0.07 0.03 0.05 -0.04 2.02 1.99 2gg1A4 GLN 391 HG2 -0.05 0.05 0.01 -0.04 2.40 2.37 2gg1A4 GLN 391 HG3 -0.05 -0.13 0.01 -0.04 2.39 2.18 2gg1A4 GLN 391 HE21 -0.11 -0.00 -0.06 -0.04 6.97 6.75 2gg1A4 GLN 391 HE22 -0.22 0.04 -0.08 -0.04 7.69 7.39 2gg1A4 TRP 392 H 0.11 0.68 0.46 -0.55 7.97 8.68 2gg1A4 TRP 392 HA -0.21 0.03 0.43 -0.75 4.62 4.12 2gg1A4 TRP 392 HB2 -0.09 0.17 0.12 -0.04 3.23 3.39 2gg1A4 TRP 392 HB3 -0.04 -0.04 -0.15 -0.04 3.23 2.95 2gg1A4 TRP 392 HD1 -0.05 -0.09 -0.37 -0.04 7.22 6.67 2gg1A4 TRP 392 HE1 -0.06 -0.15 -0.17 -0.04 10.20 9.77 2gg1A4 TRP 392 HE3 -0.42 0.03 0.10 -0.04 7.59 7.27 2gg1A4 TRP 392 HZ2 -0.09 -0.05 0.09 -0.04 7.44 7.35 2gg1A4 TRP 392 HZ3 -0.33 -0.01 0.05 -0.04 7.13 6.80 2gg1A4 TRP 392 HH2 -0.12 -0.01 0.06 -0.04 7.19 7.07 2gg1A4 PHE 393 H -2.32 0.21 0.15 -0.55 8.34 5.83 2gg1A4 PHE 393 HA -0.35 0.04 1.10 -0.75 4.62 4.67 2gg1A4 PHE 393 HB2 -0.36 0.06 -0.09 -0.04 3.15 2.71 2gg1A4 PHE 393 HB3 -0.29 -0.02 0.01 -0.04 3.06 2.72 2gg1A4 PHE 393 HD2 -0.44 -0.01 0.01 -0.04 7.28 6.79 2gg1A4 PHE 393 HE2 -0.22 0.02 0.03 -0.04 7.38 7.17 2gg1A4 PHE 393 HZ -0.10 0.02 0.03 -0.04 7.32 7.23 2gg1A4 GLN 394 H -0.08 0.60 0.36 -0.55 8.47 8.81 2gg1A4 GLN 394 HA 0.26 0.03 0.39 -0.75 4.36 4.29 2gg1A4 GLN 394 HB2 0.09 0.03 0.15 -0.04 2.15 2.38 2gg1A4 GLN 394 HB3 0.22 -0.04 -0.04 -0.04 2.02 2.11 2gg1A4 GLN 394 HG2 0.10 0.04 0.07 -0.04 2.40 2.57 2gg1A4 GLN 394 HG3 0.14 -0.01 -0.08 -0.04 2.39 2.40 2gg1A4 GLN 394 HE21 0.51 0.03 -0.28 -0.04 6.97 7.20 2gg1A4 GLN 394 HE22 0.26 -0.04 -0.16 -0.04 7.69 7.71 2gg1A4 LYS 395 H 0.18 0.26 0.19 -0.55 8.42 8.49 2gg1A4 LYS 395 HA 0.06 0.22 0.74 -0.75 4.32 4.58 2gg1A4 LYS 395 HB2 0.11 0.03 0.05 -0.04 1.87 2.02 2gg1A4 LYS 395 HB3 0.05 0.01 0.02 -0.04 1.79 1.83 2gg1A4 LYS 395 HG2 0.07 0.10 -0.62 -0.04 1.46 0.97 2gg1A4 LYS 395 HG3 0.04 -0.01 -0.13 -0.04 1.46 1.32 2gg1A4 LYS 395 HD2 -0.01 -0.00 -0.11 -0.04 1.69 1.53 2gg1A4 LYS 395 HD3 0.01 0.24 -0.29 -0.04 1.68 1.60 2gg1A4 LYS 395 HE2 -0.02 -0.01 -0.15 -0.04 2.99 2.77 2gg1A4 LYS 395 HE3 0.00 -0.07 -0.34 -0.04 2.99 2.54