============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 64 0.840 -5.792 32.923 18.385 -99.200 -91.000 HIS 112 0.900 7.462 24.349 24.124 -99.200 -91.000 PHE 116 1.000 5.503 14.631 28.230 -99.200 -91.000 HIS 123 0.900 8.749 12.915 7.170 -99.200 -91.000 HIS 133 0.900 8.178 11.437 28.375 -99.200 -91.000 TYR 134 0.840 3.962 12.893 23.229 -99.200 -91.000 TYR 136 0.840 5.026 7.469 15.214 -99.200 -91.000 PHE 157 1.000 -4.824 20.093 -0.247 -99.200 -91.000 PHE 159 1.000 -2.444 19.559 10.799 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pdwH1 ALA 3202 HA -0.01 -0.08 0.18 -0.75 4.34 3.68 1pdwH1 ALA 3202 HB3 -0.02 -0.03 0.08 -0.04 1.41 1.40 1pdwH1 SER 3203 H -0.01 0.02 0.02 -0.55 8.46 7.94 1pdwH1 SER 3203 HA -0.01 0.12 0.59 -0.75 4.49 4.43 1pdwH1 SER 3203 HB2 -0.01 0.02 0.22 -0.04 3.95 4.15 1pdwH1 SER 3203 HB3 -0.00 0.02 0.23 -0.04 3.93 4.13 1pdwH1 LYS 3204 H -0.00 0.19 0.21 -0.55 8.42 8.26 1pdwH1 LYS 3204 HA -0.01 0.24 0.90 -0.75 4.32 4.70 1pdwH1 LYS 3204 HB2 0.00 -0.07 -0.01 -0.04 1.87 1.74 1pdwH1 LYS 3204 HB3 0.00 0.01 -0.01 -0.04 1.79 1.75 1pdwH1 LYS 3204 HG2 -0.00 -0.07 -0.27 -0.04 1.46 1.08 1pdwH1 LYS 3204 HG3 -0.00 -0.00 -0.15 -0.04 1.46 1.27 1pdwH1 LYS 3204 HD2 -0.00 -0.05 0.04 -0.04 1.69 1.64 1pdwH1 LYS 3204 HD3 -0.01 0.19 -0.00 -0.04 1.68 1.82 1pdwH1 LYS 3204 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.86 1pdwH1 LYS 3204 HE3 -0.00 0.30 0.04 -0.04 2.99 3.29 1pdwH1 ARG 3205 H 0.00 0.17 0.23 -0.55 8.46 8.31 1pdwH1 ARG 3205 HA 0.04 0.34 1.08 -0.75 4.34 5.04 1pdwH1 ARG 3205 HB2 -0.12 -0.02 0.17 -0.04 1.90 1.89 1pdwH1 ARG 3205 HB3 -0.12 0.10 0.05 -0.04 1.80 1.79 1pdwH1 ARG 3205 HG2 -0.05 -0.01 -0.06 -0.04 1.67 1.51 1pdwH1 ARG 3205 HG3 -0.05 -0.12 -0.34 -0.04 1.67 1.12 1pdwH1 ARG 3205 HD2 -0.25 0.28 -0.00 -0.04 3.22 3.21 1pdwH1 ARG 3205 HD3 -0.10 -0.10 -0.07 -0.04 3.22 2.90 1pdwH1 ALA 3206 H 0.16 0.66 0.28 -0.55 8.40 8.96 1pdwH1 ALA 3206 HA 0.16 0.24 1.02 -0.75 4.34 5.00 1pdwH1 ALA 3206 HB3 0.03 -0.01 -0.20 -0.04 1.41 1.19 1pdwH1 LEU 3207 H -0.10 0.68 0.37 -0.55 8.37 8.77 1pdwH1 LEU 3207 HA -0.33 0.24 0.97 -0.75 4.35 4.47 1pdwH1 LEU 3207 HB2 -2.12 0.08 0.02 -0.04 1.64 -0.42 1pdwH1 LEU 3207 HB3 -0.51 -0.00 0.25 -0.04 1.64 1.34 1pdwH1 LEU 3207 HG -0.26 -0.08 -0.32 -0.04 1.64 0.94 1pdwH1 LEU 3207 HD13 -0.37 0.04 -0.05 -0.04 0.93 0.51 1pdwH1 LEU 3207 HD23 -0.31 -0.00 -0.08 -0.04 0.89 0.45 1pdwH1 VAL 3208 H -0.10 0.70 0.36 -0.55 8.24 8.65 1pdwH1 VAL 3208 HA -0.04 0.25 1.03 -0.75 4.13 4.62 1pdwH1 VAL 3208 HB -0.02 -0.10 0.12 -0.04 2.12 2.07 1pdwH1 VAL 3208 HG13 0.00 0.00 -0.16 -0.04 0.97 0.77 1pdwH1 VAL 3208 HG23 -0.01 0.02 -0.27 -0.04 0.95 0.65 1pdwH1 ILE 3209 H -0.03 0.54 0.24 -0.55 8.25 8.45 1pdwH1 ILE 3209 HA -0.04 0.23 0.85 -0.75 4.18 4.47 1pdwH1 ILE 3209 HB -0.01 0.01 0.17 -0.04 1.89 2.02 1pdwH1 ILE 3209 HG12 -0.07 0.00 -0.14 -0.04 1.49 1.24 1pdwH1 ILE 3209 HG13 -0.06 0.07 -0.07 -0.04 1.21 1.11 1pdwH1 ILE 3209 HG23 -0.02 -0.03 -0.12 -0.04 0.93 0.72 1pdwH1 ILE 3209 HD13 -0.03 -0.00 -0.07 -0.04 0.88 0.73 1pdwH1 LEU 3210 H -0.02 0.69 0.26 -0.55 8.37 8.76 1pdwH1 LEU 3210 HA -0.01 0.11 0.82 -0.75 4.35 4.52 1pdwH1 LEU 3210 HB2 -0.01 0.04 -0.14 -0.04 1.64 1.48 1pdwH1 LEU 3210 HB3 -0.01 0.01 -0.01 -0.04 1.64 1.59 1pdwH1 LEU 3210 HG -0.01 -0.05 -0.25 -0.04 1.64 1.29 1pdwH1 LEU 3210 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.76 1pdwH1 LEU 3210 HD23 -0.01 0.00 -0.19 -0.04 0.89 0.66 1pdwH1 ALA 3211 H -0.01 0.24 0.14 -0.55 8.40 8.23 1pdwH1 ALA 3211 HA -0.00 0.04 0.92 -0.75 4.34 4.54 1pdwH1 ALA 3211 HB3 -0.00 0.03 0.01 -0.04 1.41 1.42 1pdwH1 LYS 3212 H -0.00 0.11 0.14 -0.55 8.42 8.12 1pdwH1 LYS 3212 HA -0.01 0.09 0.43 -0.75 4.32 4.08 1pdwH1 LYS 3212 HB2 -0.00 0.01 0.16 -0.04 1.87 1.99 1pdwH1 LYS 3212 HB3 -0.00 0.00 0.12 -0.04 1.79 1.87 1pdwH1 LYS 3212 HG2 -0.01 -0.02 -0.16 -0.04 1.46 1.24 1pdwH1 LYS 3212 HG3 -0.01 0.09 0.14 -0.04 1.46 1.64 1pdwH1 LYS 3212 HD2 -0.00 0.00 0.05 -0.04 1.69 1.69 1pdwH1 LYS 3212 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 1pdwH1 LYS 3212 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 1pdwH1 LYS 3212 HE3 -0.00 0.02 0.00 -0.04 2.99 2.96 1pdwH1 GLY 3213 H -0.01 0.65 0.30 -0.55 8.43 8.83 1pdwH1 GLY 3213 HA2 -0.01 0.04 0.24 -0.51 4.01 3.76 1pdwH1 GLY 3213 HA3 -0.01 0.04 0.46 -0.51 4.01 3.98 1pdwH1 ALA 3214 H -0.01 0.46 -0.20 -0.55 8.40 8.10 1pdwH1 ALA 3214 HA -0.02 0.23 0.50 -0.75 4.34 4.30 1pdwH1 ALA 3214 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1pdwH1 GLU 3215 H -0.03 0.55 0.01 -0.55 8.60 8.58 1pdwH1 GLU 3215 HA -0.03 -0.05 0.61 -0.75 4.29 4.06 1pdwH1 GLU 3215 HB2 -0.05 -0.09 -0.18 -0.04 2.09 1.73 1pdwH1 GLU 3215 HB3 -0.04 0.07 0.09 -0.04 1.99 2.07 1pdwH1 GLU 3215 HG2 -0.04 -0.01 0.10 -0.04 2.34 2.34 1pdwH1 GLU 3215 HG3 -0.05 -0.04 0.08 -0.04 2.34 2.29 1pdwH1 GLU 3216 H -0.02 0.04 0.18 -0.55 8.60 8.25 1pdwH1 GLU 3216 HA -0.02 0.13 0.16 -0.75 4.29 3.81 1pdwH1 GLU 3216 HB2 -0.01 0.08 0.11 -0.04 2.09 2.22 1pdwH1 GLU 3216 HB3 -0.01 0.05 0.08 -0.04 1.99 2.07 1pdwH1 GLU 3216 HG2 -0.01 0.03 0.10 -0.04 2.34 2.42 1pdwH1 GLU 3216 HG3 -0.01 0.11 0.05 -0.04 2.34 2.45 1pdwH1 GLU 3218 HA -0.04 -0.03 0.25 -0.75 4.29 3.71 1pdwH1 GLU 3218 HB2 -0.05 0.05 0.05 -0.04 2.09 2.10 1pdwH1 GLU 3218 HB3 -0.08 0.01 0.07 -0.04 1.99 1.95 1pdwH1 GLU 3218 HG2 -0.08 0.05 -0.12 -0.04 2.34 2.16 1pdwH1 GLU 3218 HG3 -0.05 -0.02 0.05 -0.04 2.34 2.29 1pdwH1 THR 3219 H -0.02 0.24 -1.86 -0.55 8.28 6.09 1pdwH1 THR 3219 HA 0.01 0.16 0.70 -0.75 4.39 4.51 1pdwH1 THR 3219 HB -0.01 0.01 0.04 -0.04 4.32 4.32 1pdwH1 THR 3219 HG23 -0.01 0.00 -0.21 -0.04 1.22 0.96 1pdwH1 VAL 3220 H -0.02 0.61 0.38 -0.55 8.24 8.66 1pdwH1 VAL 3220 HA -0.02 0.10 0.45 -0.75 4.13 3.91 1pdwH1 VAL 3220 HB -0.03 0.01 0.12 -0.04 2.12 2.18 1pdwH1 VAL 3220 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 1pdwH1 VAL 3220 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 1pdwH1 ILE 3221 H -0.08 0.08 -0.13 -0.55 8.25 7.58 1pdwH1 ILE 3221 HA -0.19 0.09 0.34 -0.75 4.18 3.66 1pdwH1 ILE 3221 HB -0.18 0.01 -0.05 -0.04 1.89 1.62 1pdwH1 ILE 3221 HG12 -0.41 0.06 -0.05 -0.04 1.49 1.05 1pdwH1 ILE 3221 HG13 -0.16 -0.05 -0.05 -0.04 1.21 0.91 1pdwH1 ILE 3221 HG23 -0.70 -0.01 -0.33 -0.04 0.93 -0.15 1pdwH1 ILE 3221 HD13 -0.25 -0.02 -0.02 -0.04 0.88 0.55 1pdwH1 PRO 3222 HA -0.03 0.02 0.37 -0.51 4.44 4.29 1pdwH1 PRO 3222 HB2 0.05 0.11 -0.09 -0.04 2.28 2.30 1pdwH1 PRO 3222 HB3 0.04 0.01 -0.09 -0.04 2.02 1.94 1pdwH1 PRO 3222 HG2 0.18 0.32 -0.03 -0.04 2.03 2.46 1pdwH1 PRO 3222 HG3 0.22 -0.05 -0.10 -0.04 2.03 2.06 1pdwH1 PRO 3222 HD2 -0.00 0.11 -0.81 -0.04 3.68 2.94 1pdwH1 PRO 3222 HD3 -0.04 -0.11 -0.19 -0.04 3.65 3.27 1pdwH1 VAL 3223 H -0.01 0.38 -0.25 -0.55 8.24 7.81 1pdwH1 VAL 3223 HA -0.01 0.04 0.31 -0.75 4.13 3.72 1pdwH1 VAL 3223 HB -0.01 -0.02 0.11 -0.04 2.12 2.16 1pdwH1 VAL 3223 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.76 1pdwH1 VAL 3223 HG23 -0.00 0.05 -0.04 -0.04 0.95 0.91 1pdwH1 ASP 3224 H -0.03 0.54 -0.17 -0.55 8.40 8.20 1pdwH1 ASP 3224 HA 0.00 0.01 0.32 -0.75 4.63 4.21 1pdwH1 ASP 3224 HB2 -0.01 0.02 0.09 -0.04 2.71 2.76 1pdwH1 ASP 3224 HB3 -0.03 -0.02 0.10 -0.04 2.70 2.72 1pdwH1 VAL 3225 H -0.03 0.51 -0.14 -0.55 8.24 8.04 1pdwH1 VAL 3225 HA 0.03 0.02 0.18 -0.75 4.13 3.61 1pdwH1 VAL 3225 HB -0.02 0.08 0.06 -0.04 2.12 2.20 1pdwH1 VAL 3225 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.86 1pdwH1 VAL 3225 HG23 0.06 -0.01 -0.00 -0.04 0.95 0.96 1pdwH1 ARG 3227 HA 0.01 0.08 0.37 -0.75 4.34 4.04 1pdwH1 ARG 3227 HB2 0.01 0.11 0.12 -0.04 1.90 2.10 1pdwH1 ARG 3227 HB3 0.01 -0.09 -0.01 -0.04 1.80 1.67 1pdwH1 ARG 3227 HG2 0.01 0.00 0.15 -0.04 1.67 1.79 1pdwH1 ARG 3227 HG3 0.01 0.05 0.14 -0.04 1.67 1.82 1pdwH1 ARG 3227 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.10 1pdwH1 ARG 3227 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 1pdwH1 ARG 3228 H 0.01 0.61 -1.10 -0.55 8.46 7.43 1pdwH1 ARG 3228 HA 0.01 -0.02 0.47 -0.75 4.34 4.05 1pdwH1 ARG 3228 HB2 0.03 0.19 0.15 -0.04 1.90 2.22 1pdwH1 ARG 3228 HB3 0.02 -0.07 0.04 -0.04 1.80 1.76 1pdwH1 ARG 3228 HG2 0.02 -0.09 0.01 -0.04 1.67 1.57 1pdwH1 ARG 3228 HG3 0.02 0.12 -0.03 -0.04 1.67 1.75 1pdwH1 ARG 3228 HD2 0.05 -0.04 -0.23 -0.04 3.22 2.97 1pdwH1 ARG 3228 HD3 0.05 0.02 -0.05 -0.04 3.22 3.20 1pdwH1 ALA 3229 H 0.01 0.41 0.30 -0.55 8.40 8.58 1pdwH1 ALA 3229 HA 0.01 0.09 0.52 -0.75 4.34 4.20 1pdwH1 ALA 3229 HB3 -0.00 -0.02 -0.01 -0.04 1.41 1.34 1pdwH1 GLY 3230 H 0.01 0.49 -0.70 -0.55 8.43 7.67 1pdwH1 GLY 3230 HA2 0.00 0.06 0.26 -0.51 4.01 3.82 1pdwH1 GLY 3230 HA3 0.00 0.05 0.50 -0.51 4.01 4.05 1pdwH1 ILE 3231 H 0.00 0.02 -0.35 -0.55 8.25 7.37 1pdwH1 ILE 3231 HA 0.00 0.06 0.53 -0.75 4.18 4.02 1pdwH1 ILE 3231 HB 0.00 0.04 -0.13 -0.04 1.89 1.75 1pdwH1 ILE 3231 HG12 -0.00 0.01 -0.17 -0.04 1.49 1.28 1pdwH1 ILE 3231 HG13 -0.00 0.00 -0.28 -0.04 1.21 0.89 1pdwH1 ILE 3231 HG23 0.02 -0.01 -0.48 -0.04 0.93 0.42 1pdwH1 ILE 3231 HD13 -0.02 -0.01 -0.23 -0.04 0.88 0.58 1pdwH1 LYS 3232 H 0.01 0.75 0.37 -0.55 8.42 9.00 1pdwH1 LYS 3232 HA 0.02 0.06 0.63 -0.75 4.32 4.27 1pdwH1 LYS 3232 HB2 0.01 -0.04 0.27 -0.04 1.87 2.07 1pdwH1 LYS 3232 HB3 0.01 -0.02 0.07 -0.04 1.79 1.81 1pdwH1 LYS 3232 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 1pdwH1 LYS 3232 HG3 -0.00 0.05 0.16 -0.04 1.46 1.62 1pdwH1 LYS 3232 HD2 -0.01 -0.12 0.00 -0.04 1.69 1.51 1pdwH1 LYS 3232 HD3 -0.02 0.03 -0.17 -0.04 1.68 1.48 1pdwH1 LYS 3232 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.93 1pdwH1 LYS 3232 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.89 1pdwH1 VAL 3233 H 0.03 0.24 0.19 -0.55 8.24 8.15 1pdwH1 VAL 3233 HA 0.07 0.19 0.98 -0.75 4.13 4.62 1pdwH1 VAL 3233 HB 0.02 -0.01 0.09 -0.04 2.12 2.18 1pdwH1 VAL 3233 HG13 0.01 -0.05 -0.26 -0.04 0.97 0.63 1pdwH1 VAL 3233 HG23 0.01 0.07 -0.16 -0.04 0.95 0.83 1pdwH1 THR 3234 H 0.08 0.85 0.38 -0.55 8.28 9.04 1pdwH1 THR 3234 HA 0.05 0.15 1.02 -0.75 4.39 4.86 1pdwH1 THR 3234 HB 0.15 0.01 0.15 -0.04 4.32 4.59 1pdwH1 THR 3234 HG23 0.07 -0.03 -0.24 -0.04 1.22 0.97 1pdwH1 VAL 3235 H 0.01 0.20 0.11 -0.55 8.24 8.01 1pdwH1 VAL 3235 HA -0.02 0.20 0.79 -0.75 4.13 4.35 1pdwH1 VAL 3235 HB 0.00 -0.16 0.27 -0.04 2.12 2.19 1pdwH1 VAL 3235 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.77 1pdwH1 VAL 3235 HG23 -0.00 0.03 -0.05 -0.04 0.95 0.89 1pdwH1 ALA 3236 H -0.04 0.68 0.30 -0.55 8.40 8.79 1pdwH1 ALA 3236 HA -0.01 0.30 0.88 -0.75 4.34 4.75 1pdwH1 ALA 3236 HB3 -0.04 -0.02 -0.17 -0.04 1.41 1.14 1pdwH1 GLY 3237 H -0.01 0.62 0.30 -0.55 8.43 8.80 1pdwH1 GLY 3237 HA2 -0.01 0.18 0.69 -0.51 4.01 4.36 1pdwH1 GLY 3237 HA3 -0.01 0.29 0.45 -0.51 4.01 4.23 1pdwH1 LEU 3238 H -0.01 0.59 0.27 -0.55 8.37 8.68 1pdwH1 LEU 3238 HA -0.01 0.06 0.40 -0.75 4.35 4.05 1pdwH1 LEU 3238 HB2 -0.00 0.05 -0.05 -0.04 1.64 1.59 1pdwH1 LEU 3238 HB3 -0.00 -0.10 0.15 -0.04 1.64 1.65 1pdwH1 LEU 3238 HG 0.00 -0.01 -0.14 -0.04 1.64 1.45 1pdwH1 LEU 3238 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1pdwH1 LEU 3238 HD23 0.01 0.03 -0.12 -0.04 0.89 0.77 1pdwH1 ALA 3239 H -0.00 0.13 -0.01 -0.55 8.40 7.97 1pdwH1 ALA 3239 HA -0.00 0.17 0.68 -0.75 4.34 4.44 1pdwH1 ALA 3239 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1pdwH1 GLY 3240 H -0.00 0.26 -0.50 -0.55 8.43 7.64 1pdwH1 GLY 3240 HA2 -0.00 -0.05 0.30 -0.51 4.01 3.75 1pdwH1 GLY 3240 HA3 0.00 0.19 0.92 -0.51 4.01 4.62 1pdwH1 LYS 3241 H 0.00 0.16 0.13 -0.55 8.42 8.15 1pdwH1 LYS 3241 HA 0.00 0.16 0.38 -0.75 4.32 4.11 1pdwH1 LYS 3241 HB2 0.00 0.05 -0.04 -0.04 1.87 1.84 1pdwH1 LYS 3241 HB3 0.00 0.11 0.03 -0.04 1.79 1.89 1pdwH1 LYS 3241 HG2 0.00 -0.17 0.01 -0.04 1.46 1.27 1pdwH1 LYS 3241 HG3 0.00 -0.04 0.13 -0.04 1.46 1.51 1pdwH1 LYS 3241 HD2 0.00 0.05 0.01 -0.04 1.69 1.72 1pdwH1 LYS 3241 HD3 0.00 0.06 0.03 -0.04 1.68 1.73 1pdwH1 LYS 3241 HE2 0.00 0.02 0.04 -0.04 2.99 3.00 1pdwH1 LYS 3241 HE3 0.00 0.06 0.02 -0.04 2.99 3.03 1pdwH1 ASP 3242 H 0.00 -0.05 -0.34 -0.55 8.40 7.46 1pdwH1 ASP 3242 HA 0.00 0.14 0.48 -0.75 4.63 4.49 1pdwH1 ASP 3242 HB2 -0.00 -0.05 -0.05 -0.04 2.71 2.57 1pdwH1 ASP 3242 HB3 -0.00 0.09 0.00 -0.04 2.70 2.75 1pdwH1 PRO 3243 HA -0.00 0.15 0.34 -0.51 4.44 4.42 1pdwH1 PRO 3243 HB2 -0.00 -0.04 -0.10 -0.04 2.28 2.10 1pdwH1 PRO 3243 HB3 -0.00 0.01 -0.15 -0.04 2.02 1.83 1pdwH1 PRO 3243 HG2 -0.00 0.02 0.02 -0.04 2.03 2.03 1pdwH1 PRO 3243 HG3 0.00 0.08 0.04 -0.04 2.03 2.11 1pdwH1 PRO 3243 HD2 -0.00 0.05 0.13 -0.04 3.68 3.82 1pdwH1 PRO 3243 HD3 0.00 0.14 0.21 -0.04 3.65 3.96 1pdwH1 VAL 3244 H -0.00 0.69 0.24 -0.55 8.24 8.61 1pdwH1 VAL 3244 HA -0.00 0.14 0.93 -0.75 4.13 4.45 1pdwH1 VAL 3244 HB -0.01 0.00 0.03 -0.04 2.12 2.11 1pdwH1 VAL 3244 HG13 -0.01 -0.04 -0.49 -0.04 0.97 0.39 1pdwH1 VAL 3244 HG23 -0.00 0.05 -0.13 -0.04 0.95 0.82 1pdwH1 GLN 3245 H -0.00 0.16 0.11 -0.55 8.47 8.19 1pdwH1 GLN 3245 HA -0.01 0.17 0.61 -0.75 4.36 4.38 1pdwH1 GLN 3245 HB2 -0.00 0.04 0.04 -0.04 2.15 2.19 1pdwH1 GLN 3245 HB3 -0.01 -0.08 0.17 -0.04 2.02 2.07 1pdwH1 GLN 3245 HG2 -0.01 0.09 -0.15 -0.04 2.40 2.29 1pdwH1 GLN 3245 HG3 -0.00 0.05 -0.05 -0.04 2.39 2.35 1pdwH1 GLN 3245 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.90 1pdwH1 GLN 3245 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 1pdwH1 CYS 3246 H -0.01 0.73 0.22 -0.55 8.50 8.90 1pdwH1 CYS 3246 HA -0.01 0.03 0.60 -0.75 4.58 4.45 1pdwH1 CYS 3246 HB2 -0.01 -0.07 0.16 -0.04 2.97 3.01 1pdwH1 CYS 3246 HB3 -0.01 -0.04 0.22 -0.04 2.97 3.09 1pdwH1 SER 3247 H -0.02 0.70 0.06 -0.55 8.46 8.66 1pdwH1 SER 3247 HA -0.02 0.09 0.38 -0.75 4.49 4.18 1pdwH1 SER 3247 HB2 -0.03 -0.00 0.10 -0.04 3.95 3.98 1pdwH1 SER 3247 HB3 -0.03 0.20 0.03 -0.04 3.93 4.09 1pdwH1 ARG 3248 H -0.01 -0.02 -0.19 -0.55 8.46 7.69 1pdwH1 ARG 3248 HA -0.01 0.29 0.92 -0.75 4.34 4.78 1pdwH1 ARG 3248 HB2 -0.01 -0.12 0.12 -0.04 1.90 1.85 1pdwH1 ARG 3248 HB3 -0.01 0.07 0.22 -0.04 1.80 2.05 1pdwH1 ARG 3248 HG2 -0.01 0.01 0.04 -0.04 1.67 1.68 1pdwH1 ARG 3248 HG3 -0.01 0.09 0.06 -0.04 1.67 1.78 1pdwH1 ARG 3248 HD2 -0.02 -0.02 -0.65 -0.04 3.22 2.48 1pdwH1 ARG 3248 HD3 -0.02 -0.10 -0.04 -0.04 3.22 3.02 1pdwH1 ASP 3249 H -0.01 0.53 -0.45 -0.55 8.40 7.92 1pdwH1 ASP 3249 HA -0.01 0.10 0.22 -0.75 4.63 4.19 1pdwH1 ASP 3249 HB2 -0.00 0.19 -0.11 -0.04 2.71 2.74 1pdwH1 ASP 3249 HB3 -0.00 -0.02 0.15 -0.04 2.70 2.78 1pdwH1 VAL 3250 H -0.01 -0.12 -0.39 -0.55 8.24 7.17 1pdwH1 VAL 3250 HA -0.00 0.15 0.56 -0.75 4.13 4.08 1pdwH1 VAL 3250 HB -0.01 -0.19 0.08 -0.04 2.12 1.96 1pdwH1 VAL 3250 HG13 -0.00 0.02 -0.16 -0.04 0.97 0.79 1pdwH1 VAL 3250 HG23 -0.00 0.03 -0.01 -0.04 0.95 0.93 1pdwH1 VAL 3251 H -0.00 0.21 0.16 -0.55 8.24 8.05 1pdwH1 VAL 3251 HA -0.00 0.38 0.99 -0.75 4.13 4.74 1pdwH1 VAL 3251 HB -0.00 -0.01 0.13 -0.04 2.12 2.19 1pdwH1 VAL 3251 HG13 -0.00 -0.01 -0.31 -0.04 0.97 0.61 1pdwH1 VAL 3251 HG23 -0.00 0.03 -0.14 -0.04 0.95 0.79 1pdwH1 ILE 3252 H -0.00 0.50 0.22 -0.55 8.25 8.42 1pdwH1 ILE 3252 HA -0.00 0.18 0.91 -0.75 4.18 4.52 1pdwH1 ILE 3252 HB -0.01 -0.03 0.01 -0.04 1.89 1.82 1pdwH1 ILE 3252 HG12 -0.00 0.08 -0.13 -0.04 1.49 1.40 1pdwH1 ILE 3252 HG13 -0.00 -0.11 -0.41 -0.04 1.21 0.64 1pdwH1 ILE 3252 HG23 -0.00 0.01 -0.29 -0.04 0.93 0.60 1pdwH1 ILE 3252 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 1pdwH1 CYS 3253 H -0.00 0.19 0.11 -0.55 8.50 8.25 1pdwH1 CYS 3253 HA -0.00 0.10 0.67 -0.75 4.58 4.60 1pdwH1 CYS 3253 HB2 0.00 -0.03 0.14 -0.04 2.97 3.05 1pdwH1 CYS 3253 HB3 0.00 0.16 -0.00 -0.04 2.97 3.09 1pdwH1 PRO 3254 HA -0.00 0.02 0.46 -0.51 4.44 4.41 1pdwH1 PRO 3254 HB2 -0.00 0.05 0.05 -0.04 2.28 2.33 1pdwH1 PRO 3254 HB3 -0.00 -0.06 -0.11 -0.04 2.02 1.81 1pdwH1 PRO 3254 HG2 0.00 0.03 -0.11 -0.04 2.03 1.91 1pdwH1 PRO 3254 HG3 -0.00 0.07 -0.06 -0.04 2.03 2.00 1pdwH1 PRO 3254 HD2 -0.00 0.07 -0.12 -0.04 3.68 3.59 1pdwH1 PRO 3254 HD3 -0.00 0.15 0.10 -0.04 3.65 3.86 1pdwH1 ASP 3255 H 0.00 0.34 0.34 -0.55 8.40 8.54 1pdwH1 ASP 3255 HA 0.01 0.08 0.52 -0.75 4.63 4.48 1pdwH1 ASP 3255 HB2 0.02 -0.01 0.12 -0.04 2.71 2.80 1pdwH1 ASP 3255 HB3 0.02 0.02 0.10 -0.04 2.70 2.80 1pdwH1 ALA 3256 H 0.01 0.35 0.06 -0.55 8.40 8.28 1pdwH1 ALA 3256 HA 0.01 0.08 0.38 -0.75 4.34 4.05 1pdwH1 ALA 3256 HB3 0.02 0.02 -0.16 -0.04 1.41 1.25 1pdwH1 SER 3257 H 0.01 0.11 0.07 -0.55 8.46 8.10 1pdwH1 SER 3257 HA 0.00 0.27 0.32 -0.75 4.49 4.32 1pdwH1 SER 3257 HB2 0.00 0.04 0.09 -0.04 3.95 4.04 1pdwH1 SER 3257 HB3 0.00 0.02 0.04 -0.04 3.93 3.95 1pdwH1 LEU 3258 H -0.00 0.51 0.17 -0.55 8.37 8.49 1pdwH1 LEU 3258 HA -0.01 0.08 0.22 -0.75 4.35 3.89 1pdwH1 LEU 3258 HB2 -0.01 0.13 -0.06 -0.04 1.64 1.66 1pdwH1 LEU 3258 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.61 1pdwH1 LEU 3258 HG -0.02 0.00 -0.15 -0.04 1.64 1.43 1pdwH1 LEU 3258 HD13 -0.05 0.01 -0.10 -0.04 0.93 0.76 1pdwH1 LEU 3258 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 1pdwH1 GLU 3259 H 0.00 0.02 -0.31 -0.55 8.60 7.77 1pdwH1 GLU 3259 HA 0.01 0.14 0.38 -0.75 4.29 4.06 1pdwH1 GLU 3259 HB2 0.00 -0.10 0.06 -0.04 2.09 2.01 1pdwH1 GLU 3259 HB3 0.01 0.06 -0.07 -0.04 1.99 1.95 1pdwH1 GLU 3259 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 1pdwH1 GLU 3259 HG3 0.00 -0.02 0.01 -0.04 2.34 2.29 1pdwH1 ASP 3260 H 0.01 0.02 -0.19 -0.55 8.40 7.69 1pdwH1 ASP 3260 HA 0.02 0.11 0.48 -0.75 4.63 4.48 1pdwH1 ASP 3260 HB2 0.02 -0.07 0.06 -0.04 2.71 2.68 1pdwH1 ASP 3260 HB3 0.02 0.08 0.08 -0.04 2.70 2.84 1pdwH1 ALA 3261 H 0.03 0.28 -0.67 -0.55 8.40 7.49 1pdwH1 ALA 3261 HA 0.09 0.08 0.35 -0.75 4.34 4.11 1pdwH1 ALA 3261 HB3 0.03 0.03 -0.10 -0.04 1.41 1.33 1pdwH1 LYS 3262 H 0.06 0.30 -0.35 -0.55 8.42 7.87 1pdwH1 LYS 3262 HA 0.17 0.11 0.27 -0.75 4.32 4.11 1pdwH1 LYS 3262 HB2 0.05 0.02 0.08 -0.04 1.87 1.97 1pdwH1 LYS 3262 HB3 0.04 0.04 0.06 -0.04 1.79 1.89 1pdwH1 LYS 3262 HG2 0.03 -0.01 -0.23 -0.04 1.46 1.21 1pdwH1 LYS 3262 HG3 0.06 0.01 -0.03 -0.04 1.46 1.46 1pdwH1 LYS 3262 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.62 1pdwH1 LYS 3262 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 1pdwH1 LYS 3262 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.89 1pdwH1 LYS 3262 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 1pdwH1 LYS 3263 H 0.04 0.17 -0.33 -0.55 8.42 7.74 1pdwH1 LYS 3263 HA 0.00 0.05 0.36 -0.75 4.32 3.98 1pdwH1 LYS 3263 HB2 -0.00 -0.02 0.10 -0.04 1.87 1.91 1pdwH1 LYS 3263 HB3 0.01 -0.06 0.06 -0.04 1.79 1.76 1pdwH1 LYS 3263 HG2 0.02 0.32 0.01 -0.04 1.46 1.78 1pdwH1 LYS 3263 HG3 0.01 0.02 -0.21 -0.04 1.46 1.24 1pdwH1 LYS 3263 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1pdwH1 LYS 3263 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1pdwH1 LYS 3263 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1pdwH1 LYS 3263 HE3 0.01 -0.03 0.04 -0.04 2.99 2.97 1pdwH1 GLU 3264 H 0.05 0.37 -0.77 -0.55 8.60 7.70 1pdwH1 GLU 3264 HA -0.05 0.01 0.47 -0.75 4.29 3.97 1pdwH1 GLU 3264 HB2 0.09 0.20 0.05 -0.04 2.09 2.39 1pdwH1 GLU 3264 HB3 -0.05 -0.04 0.12 -0.04 1.99 1.98 1pdwH1 GLU 3264 HG2 0.08 0.01 -0.01 -0.04 2.34 2.37 1pdwH1 GLU 3264 HG3 0.07 -0.06 -0.04 -0.04 2.34 2.27 1pdwH1 GLY 3265 H -0.07 -0.02 -1.26 -0.55 8.43 6.54 1pdwH1 GLY 3265 HA2 -0.09 -0.06 0.27 -0.51 4.01 3.63 1pdwH1 GLY 3265 HA3 -0.15 0.03 0.25 -0.51 4.01 3.63 1pdwH1 PRO 3266 HA 0.01 -0.04 0.37 -0.51 4.44 4.27 1pdwH1 PRO 3266 HB2 -0.04 0.05 -0.04 -0.04 2.28 2.21 1pdwH1 PRO 3266 HB3 0.00 0.02 0.04 -0.04 2.02 2.05 1pdwH1 PRO 3266 HG2 -0.03 0.02 0.05 -0.04 2.03 2.04 1pdwH1 PRO 3266 HG3 -0.02 -0.00 0.06 -0.04 2.03 2.03 1pdwH1 PRO 3266 HD2 -0.08 0.12 0.15 -0.04 3.68 3.83 1pdwH1 PRO 3266 HD3 -0.06 0.04 0.18 -0.04 3.65 3.78 1pdwH1 TYR 3267 H 0.22 0.05 0.12 -0.55 8.29 8.13 1pdwH1 TYR 3267 HA -0.01 0.19 0.82 -0.75 4.56 4.82 1pdwH1 TYR 3267 HB2 -0.00 -0.07 -0.01 -0.04 3.06 2.94 1pdwH1 TYR 3267 HB3 -0.00 0.04 -0.01 -0.04 2.98 2.97 1pdwH1 TYR 3267 HD2 -0.00 -0.14 -0.29 -0.04 7.15 6.68 1pdwH1 TYR 3267 HE2 -0.00 -0.03 -0.18 -0.04 6.85 6.59 1pdwH1 ASP 3268 H 0.07 0.35 0.33 -0.55 8.40 8.61 1pdwH1 ASP 3268 HA 0.03 0.08 0.51 -0.75 4.63 4.49 1pdwH1 ASP 3268 HB2 0.03 0.06 0.17 -0.04 2.71 2.93 1pdwH1 ASP 3268 HB3 0.01 -0.00 0.14 -0.04 2.70 2.81 1pdwH1 VAL 3269 H 0.12 0.23 -0.07 -0.55 8.24 7.97 1pdwH1 VAL 3269 HA 0.03 0.42 0.59 -0.75 4.13 4.42 1pdwH1 VAL 3269 HB -0.00 0.08 -0.25 -0.04 2.12 1.91 1pdwH1 VAL 3269 HG13 0.00 -0.02 -0.20 -0.04 0.97 0.71 1pdwH1 VAL 3269 HG23 -0.02 -0.02 -0.30 -0.04 0.95 0.57 1pdwH1 VAL 3270 H 0.01 0.56 0.25 -0.55 8.24 8.52 1pdwH1 VAL 3270 HA -0.08 0.13 0.94 -0.75 4.13 4.36 1pdwH1 VAL 3270 HB 0.00 0.02 0.18 -0.04 2.12 2.29 1pdwH1 VAL 3270 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.71 1pdwH1 VAL 3270 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.79 1pdwH1 VAL 3271 H -0.04 0.95 0.41 -0.55 8.24 9.01 1pdwH1 VAL 3271 HA 0.08 0.28 1.07 -0.75 4.13 4.81 1pdwH1 VAL 3271 HB 0.02 -0.06 0.08 -0.04 2.12 2.11 1pdwH1 VAL 3271 HG13 0.18 -0.02 -0.25 -0.04 0.97 0.83 1pdwH1 VAL 3271 HG23 -0.03 0.01 -0.28 -0.04 0.95 0.62 1pdwH1 LEU 3272 H 0.12 0.81 0.39 -0.55 8.37 9.14 1pdwH1 LEU 3272 HA 0.02 0.19 1.01 -0.75 4.35 4.82 1pdwH1 LEU 3272 HB2 0.03 -0.11 0.22 -0.04 1.64 1.74 1pdwH1 LEU 3272 HB3 0.02 0.03 0.09 -0.04 1.64 1.73 1pdwH1 LEU 3272 HG 0.04 0.06 -0.18 -0.04 1.64 1.52 1pdwH1 LEU 3272 HD13 0.05 -0.00 -0.12 -0.04 0.93 0.81 1pdwH1 LEU 3272 HD23 0.02 0.01 -0.12 -0.04 0.89 0.76 1pdwH1 PRO 3273 HA -0.03 0.07 0.46 -0.51 4.44 4.42 1pdwH1 PRO 3273 HB2 -0.02 -0.03 -0.01 -0.04 2.28 2.19 1pdwH1 PRO 3273 HB3 -0.02 -0.00 -0.17 -0.04 2.02 1.79 1pdwH1 PRO 3273 HG2 -0.00 -0.01 -0.05 -0.04 2.03 1.93 1pdwH1 PRO 3273 HG3 0.02 0.09 -0.06 -0.04 2.03 2.04 1pdwH1 PRO 3273 HD2 0.00 0.22 0.31 -0.04 3.68 4.16 1pdwH1 PRO 3273 HD3 0.02 0.33 0.21 -0.04 3.65 4.16 1pdwH1 GLY 3274 H -0.07 0.06 0.13 -0.55 8.43 8.00 1pdwH1 GLY 3274 HA2 -0.06 0.15 0.80 -0.51 4.01 4.40 1pdwH1 GLY 3274 HA3 -0.07 -0.13 0.53 -0.51 4.01 3.83 1pdwH1 GLY 3275 H -0.07 0.02 0.16 -0.55 8.43 8.00 1pdwH1 GLY 3275 HA2 -0.06 0.01 0.50 -0.51 4.01 3.95 1pdwH1 GLY 3275 HA3 -0.04 0.27 0.92 -0.51 4.01 4.65 1pdwH1 ASN 3276 H -0.06 0.17 0.20 -0.55 8.53 8.29 1pdwH1 ASN 3276 HA -0.04 0.09 0.37 -0.75 4.76 4.43 1pdwH1 ASN 3276 HB2 -0.04 -0.03 0.20 -0.04 2.88 2.97 1pdwH1 ASN 3276 HB3 -0.03 0.11 0.01 -0.04 2.79 2.84 1pdwH1 ASN 3276 HD21 -0.06 0.04 0.06 -0.04 7.03 7.02 1pdwH1 ASN 3276 HD22 -0.05 0.03 0.08 -0.04 7.74 7.76 1pdwH1 LEU 3277 H -0.03 0.10 -0.04 -0.55 8.37 7.85 1pdwH1 LEU 3277 HA -0.02 0.10 0.41 -0.75 4.35 4.09 1pdwH1 LEU 3277 HB2 -0.02 -0.05 0.15 -0.04 1.64 1.68 1pdwH1 LEU 3277 HB3 -0.02 0.03 0.02 -0.04 1.64 1.63 1pdwH1 LEU 3277 HG -0.01 0.01 0.02 -0.04 1.64 1.61 1pdwH1 LEU 3277 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.77 1pdwH1 LEU 3277 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 1pdwH1 GLY 3278 H -0.02 0.11 -0.50 -0.55 8.43 7.47 1pdwH1 GLY 3278 HA2 -0.01 0.22 0.14 -0.51 4.01 3.84 1pdwH1 GLY 3278 HA3 -0.02 0.05 -0.09 -0.51 4.01 3.44 1pdwH1 ALA 3279 H -0.02 0.73 -0.25 -0.55 8.40 8.31 1pdwH1 ALA 3279 HA -0.01 0.09 0.35 -0.75 4.34 4.01 1pdwH1 ALA 3279 HB3 -0.03 -0.02 -0.16 -0.04 1.41 1.17 1pdwH1 GLN 3280 H -0.02 0.46 -0.23 -0.55 8.47 8.14 1pdwH1 GLN 3280 HA -0.02 0.06 0.42 -0.75 4.36 4.06 1pdwH1 GLN 3280 HB2 -0.01 0.06 0.13 -0.04 2.15 2.28 1pdwH1 GLN 3280 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 1pdwH1 GLN 3280 HG2 -0.01 -0.01 -0.09 -0.04 2.40 2.25 1pdwH1 GLN 3280 HG3 -0.01 0.01 0.03 -0.04 2.39 2.38 1pdwH1 GLN 3280 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1pdwH1 GLN 3280 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 1pdwH1 ASN 3281 H -0.01 0.59 -0.14 -0.55 8.53 8.43 1pdwH1 ASN 3281 HA 0.01 0.01 0.41 -0.75 4.76 4.43 1pdwH1 ASN 3281 HB2 -0.00 0.18 0.14 -0.04 2.88 3.16 1pdwH1 ASN 3281 HB3 0.01 -0.12 0.02 -0.04 2.79 2.66 1pdwH1 ASN 3281 HD21 -0.00 -0.11 -0.05 -0.04 7.03 6.83 1pdwH1 ASN 3281 HD22 -0.00 0.25 0.00 -0.04 7.74 7.94 1pdwH1 LEU 3282 H 0.01 0.40 -0.31 -0.55 8.37 7.93 1pdwH1 LEU 3282 HA 0.05 -0.04 0.45 -0.75 4.35 4.05 1pdwH1 LEU 3282 HB2 0.01 0.11 0.16 -0.04 1.64 1.88 1pdwH1 LEU 3282 HB3 0.06 -0.02 0.01 -0.04 1.64 1.64 1pdwH1 LEU 3282 HG 0.01 0.18 0.03 -0.04 1.64 1.81 1pdwH1 LEU 3282 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 1pdwH1 LEU 3282 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.80 1pdwH1 SER 3283 H -0.02 0.53 -0.15 -0.55 8.46 8.28 1pdwH1 SER 3283 HA -0.31 0.06 0.42 -0.75 4.49 3.90 1pdwH1 SER 3283 HB2 -0.05 0.07 0.15 -0.04 3.95 4.07 1pdwH1 SER 3283 HB3 -0.12 -0.03 0.04 -0.04 3.93 3.78 1pdwH1 GLU 3284 H 0.01 0.40 -0.25 -0.55 8.60 8.22 1pdwH1 GLU 3284 HA 0.04 0.13 0.54 -0.75 4.29 4.25 1pdwH1 GLU 3284 HB2 0.02 -0.00 0.04 -0.04 2.09 2.11 1pdwH1 GLU 3284 HB3 0.02 -0.08 0.13 -0.04 1.99 2.02 1pdwH1 GLU 3284 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.24 1pdwH1 GLU 3284 HG3 -0.00 0.46 0.11 -0.04 2.34 2.87 1pdwH1 SER 3285 H 0.13 0.37 -0.53 -0.55 8.46 7.88 1pdwH1 SER 3285 HA 0.04 0.06 0.75 -0.75 4.49 4.60 1pdwH1 SER 3285 HB2 0.04 0.14 0.11 -0.04 3.95 4.20 1pdwH1 SER 3285 HB3 0.08 0.21 0.22 -0.04 3.93 4.39 1pdwH1 ALA 3286 H 0.02 0.20 0.24 -0.55 8.40 8.31 1pdwH1 ALA 3286 HA -0.02 0.17 0.45 -0.75 4.34 4.19 1pdwH1 ALA 3286 HB3 -0.01 0.02 0.11 -0.04 1.41 1.50 1pdwH1 ALA 3287 H -0.02 0.06 -0.08 -0.55 8.40 7.82 1pdwH1 ALA 3287 HA -0.04 0.10 0.39 -0.75 4.34 4.04 1pdwH1 ALA 3287 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 1pdwH1 VAL 3288 H -0.04 0.07 -0.26 -0.55 8.24 7.46 1pdwH1 VAL 3288 HA -0.06 0.02 0.38 -0.75 4.13 3.71 1pdwH1 VAL 3288 HB 0.07 0.28 0.15 -0.04 2.12 2.58 1pdwH1 VAL 3288 HG13 0.07 -0.01 -0.12 -0.04 0.97 0.88 1pdwH1 VAL 3288 HG23 0.02 -0.05 0.05 -0.04 0.95 0.93 1pdwH1 LYS 3289 H -0.40 0.46 -0.22 -0.55 8.42 7.71 1pdwH1 LYS 3289 HA -1.03 0.06 0.34 -0.75 4.32 2.94 1pdwH1 LYS 3289 HB2 -0.46 0.13 0.12 -0.04 1.87 1.62 1pdwH1 LYS 3289 HB3 -0.20 0.03 0.18 -0.04 1.79 1.75 1pdwH1 LYS 3289 HG2 -0.13 -0.04 -0.14 -0.04 1.46 1.12 1pdwH1 LYS 3289 HG3 -0.07 0.06 0.07 -0.04 1.46 1.48 1pdwH1 LYS 3289 HD2 -0.03 -0.07 -0.00 -0.04 1.69 1.54 1pdwH1 LYS 3289 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 1pdwH1 LYS 3289 HE2 0.05 -0.03 -0.03 -0.04 2.99 2.94 1pdwH1 LYS 3289 HE3 0.05 -0.07 -0.01 -0.04 2.99 2.92 1pdwH1 GLU 3290 H -0.14 0.49 -0.13 -0.55 8.60 8.27 1pdwH1 GLU 3290 HA -0.07 0.01 0.39 -0.75 4.29 3.87 1pdwH1 GLU 3290 HB2 -0.06 0.03 0.14 -0.04 2.09 2.17 1pdwH1 GLU 3290 HB3 -0.06 0.10 0.15 -0.04 1.99 2.14 1pdwH1 GLU 3290 HG2 -0.03 -0.02 0.04 -0.04 2.34 2.28 1pdwH1 GLU 3290 HG3 -0.03 -0.04 0.00 -0.04 2.34 2.23 1pdwH1 ILE 3291 H -0.08 0.48 -0.15 -0.55 8.25 7.95 1pdwH1 ILE 3291 HA -0.02 -0.01 0.39 -0.75 4.18 3.79 1pdwH1 ILE 3291 HB -0.05 0.07 0.15 -0.04 1.89 2.02 1pdwH1 ILE 3291 HG12 -0.01 -0.02 -0.00 -0.04 1.49 1.42 1pdwH1 ILE 3291 HG13 -0.03 0.03 0.04 -0.04 1.21 1.21 1pdwH1 ILE 3291 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.68 1pdwH1 ILE 3291 HD13 -0.03 -0.03 -0.12 -0.04 0.88 0.65 1pdwH1 LEU 3292 H -0.08 0.77 -0.05 -0.55 8.37 8.46 1pdwH1 LEU 3292 HA -0.00 -0.00 0.44 -0.75 4.35 4.03 1pdwH1 LEU 3292 HB2 -0.03 0.14 0.08 -0.04 1.64 1.79 1pdwH1 LEU 3292 HB3 0.03 -0.05 -0.02 -0.04 1.64 1.56 1pdwH1 LEU 3292 HG -0.00 0.08 -0.00 -0.04 1.64 1.67 1pdwH1 LEU 3292 HD13 0.18 -0.01 -0.17 -0.04 0.93 0.89 1pdwH1 LEU 3292 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.77 1pdwH1 LYS 3293 H -0.06 0.63 -0.13 -0.55 8.42 8.30 1pdwH1 LYS 3293 HA -0.03 0.03 0.40 -0.75 4.32 3.97 1pdwH1 LYS 3293 HB2 -0.04 0.10 0.19 -0.04 1.87 2.06 1pdwH1 LYS 3293 HB3 -0.04 -0.09 0.03 -0.04 1.79 1.66 1pdwH1 LYS 3293 HG2 -0.08 0.40 0.10 -0.04 1.46 1.84 1pdwH1 LYS 3293 HG3 -0.06 -0.14 -0.06 -0.04 1.46 1.16 1pdwH1 LYS 3293 HD2 -0.05 -0.09 0.04 -0.04 1.69 1.54 1pdwH1 LYS 3293 HD3 -0.05 0.03 0.01 -0.04 1.68 1.63 1pdwH1 LYS 3293 HE2 -0.04 0.03 0.03 -0.04 2.99 2.97 1pdwH1 LYS 3293 HE3 -0.05 -0.13 -0.01 -0.04 2.99 2.76 1pdwH1 GLU 3294 H -0.02 0.53 -0.13 -0.55 8.60 8.43 1pdwH1 GLU 3294 HA -0.01 -0.01 0.41 -0.75 4.29 3.93 1pdwH1 GLU 3294 HB2 0.00 0.11 0.16 -0.04 2.09 2.33 1pdwH1 GLU 3294 HB3 0.01 -0.05 -0.02 -0.04 1.99 1.88 1pdwH1 GLU 3294 HG2 -0.01 -0.08 0.03 -0.04 2.34 2.25 1pdwH1 GLU 3294 HG3 -0.02 0.39 0.09 -0.04 2.34 2.77 1pdwH1 GLN 3295 H 0.00 0.60 -0.01 -0.55 8.47 8.51 1pdwH1 GLN 3295 HA 0.02 0.01 0.34 -0.75 4.36 3.98 1pdwH1 GLN 3295 HB2 0.02 -0.01 0.09 -0.04 2.15 2.21 1pdwH1 GLN 3295 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1pdwH1 GLN 3295 HG2 0.03 -0.02 -0.17 -0.04 2.40 2.19 1pdwH1 GLN 3295 HG3 0.03 0.13 -0.37 -0.04 2.39 2.13 1pdwH1 GLN 3295 HE21 0.07 0.47 -0.23 -0.04 6.97 7.23 1pdwH1 GLN 3295 HE22 0.04 0.29 -0.29 -0.04 7.69 7.69 1pdwH1 GLU 3296 H 0.01 0.58 -0.25 -0.55 8.60 8.39 1pdwH1 GLU 3296 HA 0.02 0.06 0.45 -0.75 4.29 4.07 1pdwH1 GLU 3296 HB2 0.01 -0.01 0.13 -0.04 2.09 2.18 1pdwH1 GLU 3296 HB3 -0.00 0.16 0.18 -0.04 1.99 2.29 1pdwH1 GLU 3296 HG2 0.00 0.01 -0.14 -0.04 2.34 2.17 1pdwH1 GLU 3296 HG3 0.02 -0.04 0.08 -0.04 2.34 2.36 1pdwH1 ASN 3297 H -0.00 0.46 -0.14 -0.55 8.53 8.30 1pdwH1 ASN 3297 HA -0.00 -0.00 0.49 -0.75 4.76 4.49 1pdwH1 ASN 3297 HB2 -0.01 0.05 0.17 -0.04 2.88 3.04 1pdwH1 ASN 3297 HB3 -0.00 0.06 0.19 -0.04 2.79 2.99 1pdwH1 ASN 3297 HD21 -0.01 -0.07 0.04 -0.04 7.03 6.95 1pdwH1 ASN 3297 HD22 -0.01 0.01 0.06 -0.04 7.74 7.77 1pdwH1 ARG 3298 H 0.01 0.65 -0.07 -0.55 8.46 8.50 1pdwH1 ARG 3298 HA 0.00 0.04 0.57 -0.75 4.34 4.21 1pdwH1 ARG 3298 HB2 0.01 -0.05 0.13 -0.04 1.90 1.95 1pdwH1 ARG 3298 HB3 0.01 -0.08 0.05 -0.04 1.80 1.74 1pdwH1 ARG 3298 HG2 0.02 0.17 0.07 -0.04 1.67 1.89 1pdwH1 ARG 3298 HG3 0.02 0.03 -0.17 -0.04 1.67 1.51 1pdwH1 ARG 3298 HD2 0.02 -0.07 -0.09 -0.04 3.22 3.04 1pdwH1 ARG 3298 HD3 0.03 -0.04 -0.07 -0.04 3.22 3.10 1pdwH1 LYS 3299 H 0.01 0.31 -0.77 -0.55 8.42 7.42 1pdwH1 LYS 3299 HA 0.01 0.02 0.31 -0.75 4.32 3.91 1pdwH1 LYS 3299 HB2 0.01 0.18 0.19 -0.04 1.87 2.21 1pdwH1 LYS 3299 HB3 0.01 -0.11 0.19 -0.04 1.79 1.84 1pdwH1 LYS 3299 HG2 0.01 0.06 -0.32 -0.04 1.46 1.17 1pdwH1 LYS 3299 HG3 0.01 -0.09 -0.06 -0.04 1.46 1.28 1pdwH1 LYS 3299 HD2 0.01 -0.06 0.05 -0.04 1.69 1.65 1pdwH1 LYS 3299 HD3 0.01 0.15 0.05 -0.04 1.68 1.85 1pdwH1 LYS 3299 HE2 0.01 -0.06 0.02 -0.04 2.99 2.91 1pdwH1 LYS 3299 HE3 0.01 -0.05 0.03 -0.04 2.99 2.93 1pdwH1 GLY 3300 H 0.02 0.67 0.04 -0.55 8.43 8.62 1pdwH1 GLY 3300 HA2 0.02 0.15 0.86 -0.51 4.01 4.52 1pdwH1 GLY 3300 HA3 0.03 -0.00 0.22 -0.51 4.01 3.74 1pdwH1 LEU 3301 H 0.02 0.35 0.23 -0.55 8.37 8.42 1pdwH1 LEU 3301 HA 0.02 0.09 0.53 -0.75 4.35 4.24 1pdwH1 LEU 3301 HB2 0.01 0.02 0.16 -0.04 1.64 1.79 1pdwH1 LEU 3301 HB3 0.01 0.10 0.28 -0.04 1.64 1.99 1pdwH1 LEU 3301 HG -0.00 -0.07 -0.30 -0.04 1.64 1.22 1pdwH1 LEU 3301 HD13 0.01 0.02 -0.09 -0.04 0.93 0.83 1pdwH1 LEU 3301 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.70 1pdwH1 ILE 3302 H 0.03 0.66 0.37 -0.55 8.25 8.76 1pdwH1 ILE 3302 HA 0.03 0.13 0.98 -0.75 4.18 4.56 1pdwH1 ILE 3302 HB 0.05 0.03 0.22 -0.04 1.89 2.15 1pdwH1 ILE 3302 HG12 0.03 -0.04 -0.01 -0.04 1.49 1.43 1pdwH1 ILE 3302 HG13 0.03 0.19 -0.36 -0.04 1.21 1.03 1pdwH1 ILE 3302 HG23 0.05 -0.03 -0.14 -0.04 0.93 0.77 1pdwH1 ILE 3302 HD13 0.04 -0.02 -0.02 -0.04 0.88 0.83 1pdwH1 ALA 3303 H 0.06 0.68 0.33 -0.55 8.40 8.92 1pdwH1 ALA 3303 HA 0.15 0.41 1.18 -0.75 4.34 5.33 1pdwH1 ALA 3303 HB3 -0.01 -0.03 -0.06 -0.04 1.41 1.27 1pdwH1 ALA 3304 H 0.21 0.80 0.45 -0.55 8.40 9.32 1pdwH1 ALA 3304 HA 0.06 0.24 0.97 -0.75 4.34 4.87 1pdwH1 ALA 3304 HB3 0.01 -0.03 -0.22 -0.04 1.41 1.13 1pdwH1 ILE 3305 H -0.20 0.50 0.19 -0.55 8.25 8.19 1pdwH1 ILE 3305 HA -0.34 0.19 0.99 -0.75 4.18 4.26 1pdwH1 ILE 3305 HB -1.86 0.10 -0.24 -0.04 1.89 -0.15 1pdwH1 ILE 3305 HG12 -0.25 -0.10 -0.44 -0.04 1.49 0.65 1pdwH1 ILE 3305 HG13 -0.35 -0.09 -0.38 -0.04 1.21 0.34 1pdwH1 ILE 3305 HG23 -0.38 0.02 -0.04 -0.04 0.93 0.49 1pdwH1 ILE 3305 HD13 -0.31 0.06 -0.19 -0.04 0.88 0.39 1pdwH1 CYS 3306 H -0.13 0.64 0.01 -0.55 8.50 8.47 1pdwH1 CYS 3306 HA 0.03 0.39 0.46 -0.75 4.58 4.71 1pdwH1 CYS 3306 HB2 -0.08 -0.03 -0.29 -0.04 2.97 2.53 1pdwH1 CYS 3306 HB3 -0.08 -0.17 0.45 -0.04 2.97 3.13 1pdwH1 ALA 3307 H -0.05 -0.05 0.37 -0.55 8.40 8.12 1pdwH1 ALA 3307 HA -0.01 0.21 0.77 -0.75 4.34 4.56 1pdwH1 ALA 3307 HB3 -0.04 -0.01 0.01 -0.04 1.41 1.32 1pdwH1 GLY 3308 H -0.06 0.28 0.02 -0.55 8.43 8.12 1pdwH1 GLY 3308 HA2 -0.03 0.06 0.33 -0.51 4.01 3.86 1pdwH1 GLY 3308 HA3 -0.05 0.20 0.17 -0.51 4.01 3.82 1pdwH1 PRO 3309 HA -0.03 0.08 0.37 -0.51 4.44 4.36 1pdwH1 PRO 3309 HB2 -0.05 0.06 -0.13 -0.04 2.28 2.11 1pdwH1 PRO 3309 HB3 -0.09 0.08 -0.01 -0.04 2.02 1.96 1pdwH1 PRO 3309 HG2 -0.05 0.19 -0.04 -0.04 2.03 2.08 1pdwH1 PRO 3309 HG3 -0.05 0.06 -0.25 -0.04 2.03 1.74 1pdwH1 PRO 3309 HD2 -0.04 0.21 -0.77 -0.04 3.68 3.04 1pdwH1 PRO 3309 HD3 -0.08 -0.04 -0.60 -0.04 3.65 2.89 1pdwH1 THR 3310 H -0.02 0.48 -0.37 -0.55 8.28 7.82 1pdwH1 THR 3310 HA 0.00 0.10 0.42 -0.75 4.39 4.16 1pdwH1 THR 3310 HB -0.00 0.01 0.10 -0.04 4.32 4.39 1pdwH1 THR 3310 HG23 -0.00 -0.01 0.06 -0.04 1.22 1.23 1pdwH1 ALA 3311 H -0.02 0.48 -0.39 -0.55 8.40 7.93 1pdwH1 ALA 3311 HA -0.13 0.05 0.48 -0.75 4.34 3.99 1pdwH1 ALA 3311 HB3 0.01 0.04 -0.01 -0.04 1.41 1.40 1pdwH1 LEU 3312 H 0.02 0.35 -0.30 -0.55 8.37 7.89 1pdwH1 LEU 3312 HA 0.11 0.05 0.37 -0.75 4.35 4.14 1pdwH1 LEU 3312 HB2 0.04 0.14 0.06 -0.04 1.64 1.84 1pdwH1 LEU 3312 HB3 0.16 0.12 -0.02 -0.04 1.64 1.86 1pdwH1 LEU 3312 HG 0.02 -0.07 0.02 -0.04 1.64 1.57 1pdwH1 LEU 3312 HD13 0.02 0.01 -0.09 -0.04 0.93 0.82 1pdwH1 LEU 3312 HD23 0.07 -0.01 -0.13 -0.04 0.89 0.78 1pdwH1 LEU 3313 H 0.11 0.21 -0.25 -0.55 8.37 7.90 1pdwH1 LEU 3313 HA 0.61 0.06 0.37 -0.75 4.35 4.63 1pdwH1 LEU 3313 HB2 0.34 -0.02 0.02 -0.04 1.64 1.95 1pdwH1 LEU 3313 HB3 0.13 0.11 0.15 -0.04 1.64 1.99 1pdwH1 LEU 3313 HG 0.18 -0.02 -0.30 -0.04 1.64 1.46 1pdwH1 LEU 3313 HD13 0.32 -0.01 0.00 -0.04 0.93 1.20 1pdwH1 LEU 3313 HD23 0.12 -0.01 0.05 -0.04 0.89 1.01 1pdwH1 ALA 3314 H -0.01 0.45 -0.14 -0.55 8.40 8.15 1pdwH1 ALA 3314 HA -0.01 0.00 0.37 -0.75 4.34 3.95 1pdwH1 ALA 3314 HB3 -0.25 0.03 0.14 -0.04 1.41 1.29 1pdwH1 HIS 3315 H -0.05 0.28 -0.54 -0.55 8.41 7.56 1pdwH1 HIS 3315 HA -0.02 0.14 0.80 -0.75 4.63 4.79 1pdwH1 HIS 3315 HB2 0.00 0.05 0.05 -0.04 3.26 3.32 1pdwH1 HIS 3315 HB3 -0.02 -0.06 0.13 -0.04 3.20 3.21 1pdwH1 HIS 3315 HD2 0.01 -0.05 -0.16 -0.04 6.97 6.72 1pdwH1 HIS 3315 HE1 0.00 0.03 -0.13 -0.04 7.75 7.61 1pdwH1 GLU 3316 H 0.02 0.42 -0.41 -0.55 8.60 8.08 1pdwH1 GLU 3316 HA -0.81 0.02 0.31 -0.75 4.29 3.06 1pdwH1 GLU 3316 HB2 -0.28 0.12 -0.04 -0.04 2.09 1.84 1pdwH1 GLU 3316 HB3 -0.87 -0.10 0.18 -0.04 1.99 1.16 1pdwH1 GLU 3316 HG2 -0.13 0.03 0.02 -0.04 2.34 2.21 1pdwH1 GLU 3316 HG3 -0.08 0.07 -0.22 -0.04 2.34 2.07 1pdwH1 ILE 3317 H 0.04 0.74 -0.02 -0.55 8.25 8.47 1pdwH1 ILE 3317 HA -0.06 0.13 0.78 -0.75 4.18 4.28 1pdwH1 ILE 3317 HB 0.11 -0.11 0.05 -0.04 1.89 1.90 1pdwH1 ILE 3317 HG12 0.09 0.01 -0.28 -0.04 1.49 1.26 1pdwH1 ILE 3317 HG13 0.08 -0.08 -0.11 -0.04 1.21 1.06 1pdwH1 ILE 3317 HG23 0.06 -0.00 -0.12 -0.04 0.93 0.83 1pdwH1 ILE 3317 HD13 -0.01 0.05 -0.26 -0.04 0.88 0.62 1pdwH1 GLY 3318 H 0.02 0.17 0.12 -0.55 8.43 8.21 1pdwH1 GLY 3318 HA2 0.11 0.04 0.29 -0.51 4.01 3.94 1pdwH1 GLY 3318 HA3 0.21 0.02 0.31 -0.51 4.01 4.04 1pdwH1 PHE 3319 H 0.09 0.08 -0.27 -0.55 8.34 7.68 1pdwH1 PHE 3319 HA -0.53 0.17 0.39 -0.75 4.62 3.90 1pdwH1 PHE 3319 HB2 -0.09 -0.05 0.06 -0.04 3.15 3.03 1pdwH1 PHE 3319 HB3 -0.12 0.01 -0.01 -0.04 3.06 2.89 1pdwH1 PHE 3319 HD2 -0.28 0.01 -0.15 -0.04 7.28 6.82 1pdwH1 PHE 3319 HE2 -0.26 -0.02 0.00 -0.04 7.38 7.06 1pdwH1 PHE 3319 HZ -0.30 0.08 0.05 -0.04 7.32 7.11 1pdwH1 GLY 3320 H -0.21 0.88 0.36 -0.55 8.43 8.92 1pdwH1 GLY 3320 HA2 0.01 -0.05 0.23 -0.51 4.01 3.69 1pdwH1 GLY 3320 HA3 0.05 0.08 0.63 -0.51 4.01 4.25 1pdwH1 SER 3321 H 0.23 0.46 -0.05 -0.55 8.46 8.55 1pdwH1 SER 3321 HA 0.12 0.03 0.53 -0.75 4.49 4.42 1pdwH1 SER 3321 HB2 0.34 0.03 0.04 -0.04 3.95 4.32 1pdwH1 SER 3321 HB3 0.14 0.03 0.06 -0.04 3.93 4.12 1pdwH1 LYS 3322 H 0.08 0.11 0.18 -0.55 8.42 8.24 1pdwH1 LYS 3322 HA 0.08 0.15 0.70 -0.75 4.32 4.49 1pdwH1 LYS 3322 HB2 0.04 -0.00 0.07 -0.04 1.87 1.94 1pdwH1 LYS 3322 HB3 0.03 -0.04 0.08 -0.04 1.79 1.82 1pdwH1 LYS 3322 HG2 -0.00 -0.07 -0.12 -0.04 1.46 1.23 1pdwH1 LYS 3322 HG3 -0.02 0.08 -0.19 -0.04 1.46 1.29 1pdwH1 LYS 3322 HD2 0.02 0.05 -0.22 -0.04 1.69 1.49 1pdwH1 LYS 3322 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 1pdwH1 LYS 3322 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 1pdwH1 LYS 3322 HE3 -0.02 -0.06 -0.12 -0.04 2.99 2.75 1pdwH1 VAL 3323 H 0.02 0.75 0.34 -0.55 8.24 8.80 1pdwH1 VAL 3323 HA -0.04 0.15 0.72 -0.75 4.13 4.20 1pdwH1 VAL 3323 HB -0.11 -0.01 0.01 -0.04 2.12 1.97 1pdwH1 VAL 3323 HG13 -0.09 0.03 -0.47 -0.04 0.97 0.40 1pdwH1 VAL 3323 HG23 -0.05 -0.00 -0.33 -0.04 0.95 0.54 1pdwH1 THR 3324 H -0.10 0.26 0.11 -0.55 8.28 8.00 1pdwH1 THR 3324 HA -0.74 0.15 0.74 -0.75 4.39 3.79 1pdwH1 THR 3324 HB -0.24 -0.04 -0.25 -0.04 4.32 3.75 1pdwH1 THR 3324 HG23 -0.08 0.01 -0.51 -0.04 1.22 0.60 1pdwH1 THR 3325 H -0.00 0.33 0.11 -0.55 8.28 8.18 1pdwH1 THR 3325 HA 0.01 0.20 0.53 -0.75 4.39 4.37 1pdwH1 THR 3325 HB 0.08 0.06 0.15 -0.04 4.32 4.56 1pdwH1 THR 3325 HG23 0.08 -0.01 -0.40 -0.04 1.22 0.85 1pdwH1 HIS 3326 H 0.12 0.37 0.26 -0.55 8.41 8.62 1pdwH1 HIS 3326 HA 0.01 0.12 0.63 -0.75 4.63 4.63 1pdwH1 HIS 3326 HB2 -0.02 0.08 0.30 -0.04 3.26 3.58 1pdwH1 HIS 3326 HB3 -0.01 -0.09 0.03 -0.04 3.20 3.09 1pdwH1 HIS 3326 HD2 -0.02 -0.01 0.16 -0.04 6.97 7.06 1pdwH1 HIS 3326 HE1 -0.00 0.07 0.06 -0.04 7.75 7.83 1pdwH1 PRO 3327 HA 0.00 0.13 0.45 -0.51 4.44 4.51 1pdwH1 PRO 3327 HB2 -0.11 -0.01 0.09 -0.04 2.28 2.21 1pdwH1 PRO 3327 HB3 -0.05 0.07 0.11 -0.04 2.02 2.11 1pdwH1 PRO 3327 HG2 -0.21 0.04 0.11 -0.04 2.03 1.93 1pdwH1 PRO 3327 HG3 -0.09 0.11 0.12 -0.04 2.03 2.12 1pdwH1 PRO 3327 HD2 -1.42 0.03 0.25 -0.04 3.68 2.50 1pdwH1 PRO 3327 HD3 -0.37 0.20 0.28 -0.04 3.65 3.72 1pdwH1 LEU 3328 H 0.66 0.09 -0.25 -0.55 8.37 8.32 1pdwH1 LEU 3328 HA 0.07 0.15 0.48 -0.75 4.35 4.29 1pdwH1 LEU 3328 HB2 0.10 -0.05 0.01 -0.04 1.64 1.65 1pdwH1 LEU 3328 HB3 0.04 0.05 0.15 -0.04 1.64 1.84 1pdwH1 LEU 3328 HG 0.35 -0.05 0.05 -0.04 1.64 1.94 1pdwH1 LEU 3328 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 1pdwH1 LEU 3328 HD23 0.06 0.03 -0.02 -0.04 0.89 0.91 1pdwH1 ALA 3329 H 0.10 0.53 -0.61 -0.55 8.40 7.88 1pdwH1 ALA 3329 HA 0.01 0.16 0.84 -0.75 4.34 4.59 1pdwH1 ALA 3329 HB3 0.04 -0.00 0.03 -0.04 1.41 1.43 1pdwH1 LYS 3330 H -0.02 0.25 -0.16 -0.55 8.42 7.94 1pdwH1 LYS 3330 HA -0.22 0.09 0.26 -0.75 4.32 3.69 1pdwH1 LYS 3330 HB2 -0.23 -0.02 0.07 -0.04 1.87 1.66 1pdwH1 LYS 3330 HB3 -0.18 0.02 0.16 -0.04 1.79 1.75 1pdwH1 LYS 3330 HG2 -0.44 0.04 -0.30 -0.04 1.46 0.71 1pdwH1 LYS 3330 HG3 -1.53 0.00 -0.08 -0.04 1.46 -0.19 1pdwH1 LYS 3330 HD2 -0.30 -0.03 -0.04 -0.04 1.69 1.28 1pdwH1 LYS 3330 HD3 -0.21 -0.01 -0.02 -0.04 1.68 1.40 1pdwH1 LYS 3330 HE2 -0.27 0.03 -0.08 -0.04 2.99 2.62 1pdwH1 LYS 3330 HE3 -0.47 -0.01 -0.09 -0.04 2.99 2.38 1pdwH1 ASP 3331 H -0.09 0.08 -0.10 -0.55 8.40 7.74 1pdwH1 ASP 3331 HA -0.10 0.08 0.35 -0.75 4.63 4.21 1pdwH1 ASP 3331 HB2 -0.04 -0.04 -0.02 -0.04 2.71 2.57 1pdwH1 ASP 3331 HB3 -0.04 0.04 -0.02 -0.04 2.70 2.63 1pdwH1 LYS 3332 H -0.03 -0.03 -0.52 -0.55 8.42 7.28 1pdwH1 LYS 3332 HA -0.01 0.06 0.18 -0.75 4.32 3.80 1pdwH1 LYS 3332 HB2 -0.01 -0.08 0.02 -0.04 1.87 1.76 1pdwH1 LYS 3332 HB3 -0.01 0.09 0.06 -0.04 1.79 1.89 1pdwH1 LYS 3332 HG2 0.01 0.07 0.08 -0.04 1.46 1.58 1pdwH1 LYS 3332 HG3 0.00 -0.00 0.04 -0.04 1.46 1.46 1pdwH1 LYS 3332 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.65 1pdwH1 LYS 3332 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 1pdwH1 LYS 3332 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1pdwH1 LYS 3332 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.88 1pdwH1 ASN 3335 HA -0.03 -0.15 0.28 -0.75 4.76 4.10 1pdwH1 ASN 3335 HB2 0.00 0.06 -0.59 -0.04 2.88 2.31 1pdwH1 ASN 3335 HB3 0.04 0.06 0.17 -0.04 2.79 3.02 1pdwH1 ASN 3335 HD21 0.01 -0.04 -0.07 -0.04 7.03 6.89 1pdwH1 ASN 3335 HD22 0.01 -0.00 -0.09 -0.04 7.74 7.61 1pdwH1 GLY 3336 H -0.10 0.09 0.13 -0.55 8.43 8.01 1pdwH1 GLY 3336 HA2 -0.18 -0.03 0.33 -0.51 4.01 3.63 1pdwH1 GLY 3336 HA3 -0.28 0.23 0.77 -0.51 4.01 4.22 1pdwH1 GLY 3337 H -0.18 0.16 -0.15 -0.55 8.43 7.72 1pdwH1 GLY 3337 HA2 -0.12 0.05 0.31 -0.51 4.01 3.74 1pdwH1 GLY 3337 HA3 -0.19 0.03 0.40 -0.51 4.01 3.73 1pdwH1 HIS 3338 H -0.28 0.18 -0.19 -0.55 8.41 7.57 1pdwH1 HIS 3338 HA -0.48 0.18 0.65 -0.75 4.63 4.22 1pdwH1 HIS 3338 HB2 -0.94 0.05 -0.03 -0.04 3.26 2.30 1pdwH1 HIS 3338 HB3 -2.10 -0.07 0.11 -0.04 3.20 1.11 1pdwH1 HIS 3338 HD2 -0.27 0.19 0.02 -0.04 6.97 6.87 1pdwH1 HIS 3338 HE1 -0.12 -0.06 -0.02 -0.04 7.75 7.51 1pdwH1 TYR 3339 H -0.02 0.17 -0.33 -0.55 8.29 7.56 1pdwH1 TYR 3339 HA 0.04 0.13 0.58 -0.75 4.56 4.55 1pdwH1 TYR 3339 HB2 0.06 -0.08 -0.25 -0.04 3.06 2.75 1pdwH1 TYR 3339 HB3 0.07 0.16 -0.02 -0.04 2.98 3.15 1pdwH1 TYR 3339 HD2 0.07 -0.00 -0.16 -0.04 7.15 7.02 1pdwH1 TYR 3339 HE2 0.17 0.08 -0.21 -0.04 6.85 6.85 1pdwH1 THR 3340 H 0.18 0.61 0.21 -0.55 8.28 8.74 1pdwH1 THR 3340 HA 0.10 0.10 0.80 -0.75 4.39 4.63 1pdwH1 THR 3340 HB 0.06 -0.00 0.04 -0.04 4.32 4.37 1pdwH1 THR 3340 HG23 0.04 0.01 -0.13 -0.04 1.22 1.10 1pdwH1 TYR 3341 H 0.18 0.11 0.12 -0.55 8.29 8.15 1pdwH1 TYR 3341 HA 0.01 0.41 0.91 -0.75 4.56 5.14 1pdwH1 TYR 3341 HB2 0.01 0.02 -0.06 -0.04 3.06 3.00 1pdwH1 TYR 3341 HB3 0.00 -0.06 -0.03 -0.04 2.98 2.86 1pdwH1 TYR 3341 HD2 -0.01 -0.01 -0.21 -0.04 7.15 6.87 1pdwH1 TYR 3341 HE2 -0.03 -0.04 -0.21 -0.04 6.85 6.53 1pdwH1 SER 3342 H -0.92 0.49 0.35 -0.55 8.46 7.84 1pdwH1 SER 3342 HA -0.07 0.08 0.53 -0.75 4.49 4.27 1pdwH1 SER 3342 HB2 -0.07 -0.05 0.12 -0.04 3.95 3.91 1pdwH1 SER 3342 HB3 -0.08 0.12 -0.31 -0.04 3.93 3.61 1pdwH1 GLU 3343 H -0.07 0.15 0.09 -0.55 8.60 8.23 1pdwH1 GLU 3343 HA -0.14 0.24 0.78 -0.75 4.29 4.41 1pdwH1 GLU 3343 HB2 -0.02 0.00 0.05 -0.04 2.09 2.09 1pdwH1 GLU 3343 HB3 -0.02 -0.01 0.14 -0.04 1.99 2.06 1pdwH1 GLU 3343 HG2 0.07 0.06 -0.12 -0.04 2.34 2.31 1pdwH1 GLU 3343 HG3 0.04 -0.01 -0.07 -0.04 2.34 2.26 1pdwH1 ASN 3344 H -0.10 0.06 -0.32 -0.55 8.53 7.62 1pdwH1 ASN 3344 HA -0.03 -0.00 0.41 -0.75 4.76 4.39 1pdwH1 ASN 3344 HB2 -0.06 0.01 -0.11 -0.04 2.88 2.68 1pdwH1 ASN 3344 HB3 -0.02 0.19 0.02 -0.04 2.79 2.93 1pdwH1 ASN 3344 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.97 1pdwH1 ASN 3344 HD22 -0.04 0.03 -0.05 -0.04 7.74 7.64 1pdwH1 ARG 3345 H -0.01 0.11 0.20 -0.55 8.46 8.20 1pdwH1 ARG 3345 HA -0.02 0.01 0.37 -0.75 4.34 3.94 1pdwH1 ARG 3345 HB2 0.01 0.01 0.12 -0.04 1.90 2.01 1pdwH1 ARG 3345 HB3 0.02 -0.08 0.09 -0.04 1.80 1.79 1pdwH1 ARG 3345 HG2 -0.01 -0.01 0.09 -0.04 1.67 1.70 1pdwH1 ARG 3345 HG3 -0.01 0.04 0.16 -0.04 1.67 1.82 1pdwH1 ARG 3345 HD2 0.00 0.02 0.05 -0.04 3.22 3.25 1pdwH1 ARG 3345 HD3 0.01 0.02 0.06 -0.04 3.22 3.26 1pdwH1 VAL 3346 H 0.01 0.15 -0.29 -0.55 8.24 7.56 1pdwH1 VAL 3346 HA 0.05 0.22 0.87 -0.75 4.13 4.53 1pdwH1 VAL 3346 HB 0.04 -0.06 -0.05 -0.04 2.12 2.01 1pdwH1 VAL 3346 HG13 0.08 0.03 -0.23 -0.04 0.97 0.80 1pdwH1 VAL 3346 HG23 0.10 -0.01 -0.35 -0.04 0.95 0.65 1pdwH1 GLU 3347 H 0.04 0.80 0.24 -0.55 8.60 9.13 1pdwH1 GLU 3347 HA -0.00 0.09 0.85 -0.75 4.29 4.48 1pdwH1 GLU 3347 HB2 -0.06 -0.01 -0.32 -0.04 2.09 1.66 1pdwH1 GLU 3347 HB3 -0.04 -0.05 -0.02 -0.04 1.99 1.84 1pdwH1 GLU 3347 HG2 -0.05 -0.05 -0.50 -0.04 2.34 1.70 1pdwH1 GLU 3347 HG3 -0.01 0.13 -0.43 -0.04 2.34 1.99 1pdwH1 LYS 3348 H 0.01 0.19 0.09 -0.55 8.42 8.16 1pdwH1 LYS 3348 HA 0.03 0.34 1.08 -0.75 4.32 5.02 1pdwH1 LYS 3348 HB2 0.02 -0.04 -0.11 -0.04 1.87 1.69 1pdwH1 LYS 3348 HB3 0.01 -0.07 0.10 -0.04 1.79 1.79 1pdwH1 LYS 3348 HG2 0.02 -0.04 -0.28 -0.04 1.46 1.12 1pdwH1 LYS 3348 HG3 0.02 0.07 -0.17 -0.04 1.46 1.34 1pdwH1 LYS 3348 HD2 0.00 -0.03 -0.09 -0.04 1.69 1.53 1pdwH1 LYS 3348 HD3 0.01 -0.08 -0.05 -0.04 1.68 1.51 1pdwH1 LYS 3348 HE2 0.00 0.05 -0.05 -0.04 2.99 2.95 1pdwH1 LYS 3348 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1pdwH1 ASP 3349 H 0.03 0.83 0.15 -0.55 8.40 8.86 1pdwH1 ASP 3349 HA 0.03 0.09 0.90 -0.75 4.63 4.88 1pdwH1 ASP 3349 HB2 0.03 -0.00 0.01 -0.04 2.71 2.71 1pdwH1 ASP 3349 HB3 0.05 0.12 0.27 -0.04 2.70 3.11 1pdwH1 GLY 3350 H 0.02 0.16 0.03 -0.55 8.43 8.10 1pdwH1 GLY 3350 HA2 0.02 0.05 0.34 -0.51 4.01 3.90 1pdwH1 GLY 3350 HA3 0.03 0.06 0.54 -0.51 4.01 4.13 1pdwH1 LEU 3351 H 0.03 0.18 0.19 -0.55 8.37 8.22 1pdwH1 LEU 3351 HA 0.02 0.17 0.67 -0.75 4.35 4.45 1pdwH1 LEU 3351 HB2 0.03 0.02 0.04 -0.04 1.64 1.68 1pdwH1 LEU 3351 HB3 0.02 0.09 -0.08 -0.04 1.64 1.64 1pdwH1 LEU 3351 HG 0.02 -0.14 -0.09 -0.04 1.64 1.39 1pdwH1 LEU 3351 HD13 0.02 0.03 -0.28 -0.04 0.93 0.66 1pdwH1 LEU 3351 HD23 0.01 0.02 -0.17 -0.04 0.89 0.71 1pdwH1 ILE 3352 H 0.04 0.34 -0.45 -0.55 8.25 7.64 1pdwH1 ILE 3352 HA 0.05 0.24 0.99 -0.75 4.18 4.71 1pdwH1 ILE 3352 HB 0.07 0.05 0.22 -0.04 1.89 2.19 1pdwH1 ILE 3352 HG12 0.07 -0.10 -0.07 -0.04 1.49 1.35 1pdwH1 ILE 3352 HG13 0.12 0.01 0.02 -0.04 1.21 1.31 1pdwH1 ILE 3352 HG23 0.07 -0.01 -0.12 -0.04 0.93 0.83 1pdwH1 ILE 3352 HD13 0.07 0.05 -0.10 -0.04 0.88 0.86 1pdwH1 LEU 3353 H 0.06 0.75 0.34 -0.55 8.37 8.97 1pdwH1 LEU 3353 HA 0.06 0.29 1.16 -0.75 4.35 5.10 1pdwH1 LEU 3353 HB2 0.03 0.01 -0.16 -0.04 1.64 1.48 1pdwH1 LEU 3353 HB3 0.06 -0.05 0.12 -0.04 1.64 1.72 1pdwH1 LEU 3353 HG 0.04 -0.00 -0.12 -0.04 1.64 1.52 1pdwH1 LEU 3353 HD13 -0.06 -0.01 -0.24 -0.04 0.93 0.58 1pdwH1 LEU 3353 HD23 0.12 -0.01 -0.28 -0.04 0.89 0.68 1pdwH1 THR 3354 H 0.06 0.70 0.42 -0.55 8.28 8.91 1pdwH1 THR 3354 HA 0.09 0.48 1.21 -0.75 4.39 5.41 1pdwH1 THR 3354 HB -0.04 0.14 0.16 -0.04 4.32 4.54 1pdwH1 THR 3354 HG23 -0.02 -0.01 -0.16 -0.04 1.22 0.99 1pdwH1 SER 3355 H -0.14 0.39 0.44 -0.55 8.46 8.60 1pdwH1 SER 3355 HA -0.02 0.29 0.76 -0.75 4.49 4.77 1pdwH1 SER 3355 HB2 0.16 0.07 -0.20 -0.04 3.95 3.94 1pdwH1 SER 3355 HB3 -0.42 -0.14 -0.06 -0.04 3.93 3.28 1pdwH1 ARG 3356 H -0.04 0.36 0.19 -0.55 8.46 8.42 1pdwH1 ARG 3356 HA -0.02 0.09 0.35 -0.75 4.34 4.00 1pdwH1 ARG 3356 HB2 -0.03 -0.09 0.12 -0.04 1.90 1.86 1pdwH1 ARG 3356 HB3 -0.06 -0.02 -0.03 -0.04 1.80 1.65 1pdwH1 ARG 3356 HG2 -0.05 0.04 -0.06 -0.04 1.67 1.56 1pdwH1 ARG 3356 HG3 -0.04 -0.01 -0.03 -0.04 1.67 1.56 1pdwH1 ARG 3356 HD2 -0.03 0.43 0.00 -0.04 3.22 3.58 1pdwH1 ARG 3356 HD3 -0.10 0.03 -0.09 -0.04 3.22 3.02 1pdwH1 GLY 3357 H -0.02 0.18 0.11 -0.55 8.43 8.15 1pdwH1 GLY 3357 HA2 0.03 0.09 0.47 -0.51 4.01 4.08 1pdwH1 GLY 3357 HA3 0.13 0.09 0.43 -0.51 4.01 4.15 1pdwH1 PRO 3358 HA -0.01 0.13 0.48 -0.51 4.44 4.52 1pdwH1 PRO 3358 HB2 0.03 0.06 0.10 -0.04 2.28 2.43 1pdwH1 PRO 3358 HB3 0.00 0.09 0.12 -0.04 2.02 2.20 1pdwH1 PRO 3358 HG2 0.00 0.09 0.14 -0.04 2.03 2.22 1pdwH1 PRO 3358 HG3 -0.02 0.03 0.15 -0.04 2.03 2.14 1pdwH1 PRO 3358 HD2 0.08 0.14 0.24 -0.04 3.68 4.10 1pdwH1 PRO 3358 HD3 0.03 0.10 0.30 -0.04 3.65 4.04 1pdwH1 GLY 3359 H 0.05 0.12 -0.20 -0.55 8.43 7.84 1pdwH1 GLY 3359 HA2 0.08 0.15 0.43 -0.51 4.01 4.17 1pdwH1 GLY 3359 HA3 0.05 0.07 0.30 -0.51 4.01 3.92 1pdwH1 THR 3360 H 0.03 0.50 -0.41 -0.55 8.28 7.85 1pdwH1 THR 3360 HA 0.09 0.24 0.92 -0.75 4.39 4.87 1pdwH1 THR 3360 HB 0.05 0.09 0.17 -0.04 4.32 4.59 1pdwH1 THR 3360 HG23 0.02 0.02 -0.05 -0.04 1.22 1.17 1pdwH1 SER 3361 H 0.05 0.38 -0.07 -0.55 8.46 8.27 1pdwH1 SER 3361 HA 0.10 0.07 0.33 -0.75 4.49 4.23 1pdwH1 SER 3361 HB2 -0.09 0.10 0.14 -0.04 3.95 4.06 1pdwH1 SER 3361 HB3 -0.08 -0.00 -0.02 -0.04 3.93 3.79 1pdwH1 PHE 3362 H 0.20 0.15 -0.21 -0.55 8.34 7.93 1pdwH1 PHE 3362 HA 0.05 0.15 0.39 -0.75 4.62 4.45 1pdwH1 PHE 3362 HB2 0.03 -0.05 0.02 -0.04 3.15 3.12 1pdwH1 PHE 3362 HB3 0.03 0.07 -0.10 -0.04 3.06 3.02 1pdwH1 PHE 3362 HD2 0.02 -0.01 -0.01 -0.04 7.28 7.24 1pdwH1 PHE 3362 HE2 0.02 0.04 -0.03 -0.04 7.38 7.37 1pdwH1 PHE 3362 HZ 0.01 0.05 -0.03 -0.04 7.32 7.31 1pdwH1 GLU 3363 H 0.20 0.08 -0.30 -0.55 8.60 8.03 1pdwH1 GLU 3363 HA 0.10 0.07 0.33 -0.75 4.29 4.04 1pdwH1 GLU 3363 HB2 0.11 0.11 0.04 -0.04 2.09 2.31 1pdwH1 GLU 3363 HB3 0.08 0.02 -0.05 -0.04 1.99 2.00 1pdwH1 GLU 3363 HG2 0.07 0.04 -0.01 -0.04 2.34 2.39 1pdwH1 GLU 3363 HG3 0.12 -0.10 0.00 -0.04 2.34 2.33 1pdwH1 PHE 3364 H 0.24 0.51 -0.23 -0.55 8.34 8.30 1pdwH1 PHE 3364 HA 0.01 0.05 0.31 -0.75 4.62 4.22 1pdwH1 PHE 3364 HB2 0.00 -0.05 -0.03 -0.04 3.15 3.03 1pdwH1 PHE 3364 HB3 -0.01 0.08 0.10 -0.04 3.06 3.18 1pdwH1 PHE 3364 HD2 -0.02 0.02 -0.20 -0.04 7.28 7.03 1pdwH1 PHE 3364 HE2 -0.02 0.10 -0.26 -0.04 7.38 7.16 1pdwH1 PHE 3364 HZ -0.01 0.06 -0.55 -0.04 7.32 6.78 1pdwH1 ALA 3365 H 0.09 0.53 -0.21 -0.55 8.40 8.26 1pdwH1 ALA 3365 HA -0.27 0.06 0.37 -0.75 4.34 3.74 1pdwH1 ALA 3365 HB3 -0.03 0.01 0.02 -0.04 1.41 1.38 1pdwH1 LEU 3366 H 0.04 0.68 -0.08 -0.55 8.37 8.46 1pdwH1 LEU 3366 HA 0.01 0.06 0.38 -0.75 4.35 4.04 1pdwH1 LEU 3366 HB2 0.06 0.02 0.07 -0.04 1.64 1.75 1pdwH1 LEU 3366 HB3 0.03 -0.06 -0.04 -0.04 1.64 1.53 1pdwH1 LEU 3366 HG 0.12 0.09 0.03 -0.04 1.64 1.85 1pdwH1 LEU 3366 HD13 0.07 -0.03 -0.12 -0.04 0.93 0.81 1pdwH1 LEU 3366 HD23 0.05 0.02 -0.05 -0.04 0.89 0.87 1pdwH1 ALA 3367 H -0.03 0.44 -0.52 -0.55 8.40 7.75 1pdwH1 ALA 3367 HA -0.02 -0.02 0.39 -0.75 4.34 3.94 1pdwH1 ALA 3367 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.38 1pdwH1 ILE 3368 H -0.19 0.38 -0.29 -0.55 8.25 7.61 1pdwH1 ILE 3368 HA -0.13 0.04 0.36 -0.75 4.18 3.69 1pdwH1 ILE 3368 HB -0.23 0.14 0.11 -0.04 1.89 1.88 1pdwH1 ILE 3368 HG12 -0.34 -0.03 -0.10 -0.04 1.49 0.98 1pdwH1 ILE 3368 HG13 -0.63 0.27 -0.00 -0.04 1.21 0.80 1pdwH1 ILE 3368 HG23 -0.12 -0.01 -0.26 -0.04 0.93 0.51 1pdwH1 ILE 3368 HD13 -0.73 -0.04 -0.18 -0.04 0.88 -0.11 1pdwH1 VAL 3369 H -0.07 0.59 -0.15 -0.55 8.24 8.06 1pdwH1 VAL 3369 HA -0.03 0.05 0.25 -0.75 4.13 3.65 1pdwH1 VAL 3369 HB -0.02 0.06 0.08 -0.04 2.12 2.21 1pdwH1 VAL 3369 HG13 -0.01 0.00 -0.24 -0.04 0.97 0.69 1pdwH1 VAL 3369 HG23 -0.02 0.07 -0.06 -0.04 0.95 0.89 1pdwH1 GLU 3370 H -0.03 0.55 -0.26 -0.55 8.60 8.32 1pdwH1 GLU 3370 HA -0.01 0.15 0.15 -0.75 4.29 3.82 1pdwH1 GLU 3370 HB2 -0.01 -0.05 -0.00 -0.04 2.09 2.00 1pdwH1 GLU 3370 HB3 -0.01 0.11 0.10 -0.04 1.99 2.14 1pdwH1 GLU 3370 HG2 -0.01 0.10 -0.38 -0.04 2.34 2.01 1pdwH1 GLU 3370 HG3 -0.00 -0.20 -0.23 -0.04 2.34 1.86 1pdwH1 ALA 3371 H -0.03 0.57 -0.33 -0.55 8.40 8.05 1pdwH1 ALA 3371 HA -0.01 -0.05 0.35 -0.75 4.34 3.88 1pdwH1 ALA 3371 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 1pdwH1 LEU 3372 H -0.02 0.40 -0.32 -0.55 8.37 7.87 1pdwH1 LEU 3372 HA -0.01 0.15 0.75 -0.75 4.35 4.49 1pdwH1 LEU 3372 HB2 -0.02 0.04 0.03 -0.04 1.64 1.65 1pdwH1 LEU 3372 HB3 -0.01 -0.05 -0.03 -0.04 1.64 1.51 1pdwH1 LEU 3372 HG -0.02 0.07 -0.10 -0.04 1.64 1.54 1pdwH1 LEU 3372 HD13 -0.01 -0.04 -0.21 -0.04 0.93 0.64 1pdwH1 LEU 3372 HD23 -0.00 0.04 -0.09 -0.04 0.89 0.80 1pdwH1 ASN 3373 H -0.01 0.72 0.07 -0.55 8.53 8.77 1pdwH1 ASN 3373 HA -0.00 0.22 1.00 -0.75 4.76 5.23 1pdwH1 ASN 3373 HB2 -0.01 0.03 -0.02 -0.04 2.88 2.85 1pdwH1 ASN 3373 HB3 -0.00 -0.10 0.15 -0.04 2.79 2.79 1pdwH1 ASN 3373 HD21 -0.01 -0.04 -0.16 -0.04 7.03 6.79 1pdwH1 ASN 3373 HD22 -0.01 -0.02 -0.08 -0.04 7.74 7.59 1pdwH1 GLY 3374 H -0.01 0.56 -0.02 -0.55 8.43 8.42 1pdwH1 GLY 3374 HA2 -0.00 0.06 0.40 -0.51 4.01 3.96 1pdwH1 GLY 3374 HA3 -0.00 0.06 0.59 -0.51 4.01 4.15 1pdwH1 LYS 3375 H -0.00 0.16 0.16 -0.55 8.42 8.19 1pdwH1 LYS 3375 HA -0.00 0.09 0.41 -0.75 4.32 4.06 1pdwH1 LYS 3375 HB2 0.00 -0.03 0.14 -0.04 1.87 1.95 1pdwH1 LYS 3375 HB3 0.00 0.01 0.00 -0.04 1.79 1.77 1pdwH1 LYS 3375 HG2 0.00 0.03 0.03 -0.04 1.46 1.47 1pdwH1 LYS 3375 HG3 -0.00 0.02 0.09 -0.04 1.46 1.53 1pdwH1 LYS 3375 HD2 0.00 0.00 0.03 -0.04 1.69 1.69 1pdwH1 LYS 3375 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1pdwH1 LYS 3375 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 1pdwH1 LYS 3375 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 1pdwH1 GLU 3376 H -0.00 0.13 -0.03 -0.55 8.60 8.15 1pdwH1 GLU 3376 HA 0.00 0.03 0.37 -0.75 4.29 3.93 1pdwH1 GLU 3376 HB2 -0.00 0.04 0.09 -0.04 2.09 2.18 1pdwH1 GLU 3376 HB3 0.00 0.06 -0.03 -0.04 1.99 1.98 1pdwH1 GLU 3376 HG2 0.00 0.00 0.05 -0.04 2.34 2.35 1pdwH1 GLU 3376 HG3 -0.00 -0.06 0.08 -0.04 2.34 2.32 1pdwH1 VAL 3377 H -0.00 0.23 -0.33 -0.55 8.24 7.60 1pdwH1 VAL 3377 HA 0.00 0.03 0.36 -0.75 4.13 3.77 1pdwH1 VAL 3377 HB -0.00 0.17 -0.13 -0.04 2.12 2.11 1pdwH1 VAL 3377 HG13 -0.00 -0.00 -0.08 -0.04 0.97 0.85 1pdwH1 VAL 3377 HG23 -0.00 -0.02 0.06 -0.04 0.95 0.94 1pdwH1 ALA 3378 H 0.00 0.33 -0.33 -0.55 8.40 7.86 1pdwH1 ALA 3378 HA 0.01 0.06 0.42 -0.75 4.34 4.07 1pdwH1 ALA 3378 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1pdwH1 ALA 3379 H 0.00 0.56 -0.05 -0.55 8.40 8.38 1pdwH1 ALA 3379 HA 0.00 -0.03 0.38 -0.75 4.34 3.94 1pdwH1 ALA 3379 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 1pdwH1 GLN 3380 H 0.00 0.40 -0.34 -0.55 8.47 7.99 1pdwH1 GLN 3380 HA 0.00 -0.02 0.38 -0.75 4.36 3.97 1pdwH1 GLN 3380 HB2 0.00 0.01 0.10 -0.04 2.15 2.23 1pdwH1 GLN 3380 HB3 0.00 0.23 0.14 -0.04 2.02 2.35 1pdwH1 GLN 3380 HG2 0.00 0.03 -0.04 -0.04 2.40 2.35 1pdwH1 GLN 3380 HG3 0.00 0.01 -0.10 -0.04 2.39 2.26 1pdwH1 GLN 3380 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.88 1pdwH1 GLN 3380 HE22 0.00 0.02 -0.01 -0.04 7.69 7.67 1pdwH1 VAL 3381 H 0.01 0.42 -0.16 -0.55 8.24 7.96 1pdwH1 VAL 3381 HA 0.02 0.07 0.39 -0.75 4.13 3.85 1pdwH1 VAL 3381 HB 0.02 0.03 0.11 -0.04 2.12 2.23 1pdwH1 VAL 3381 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 1pdwH1 VAL 3381 HG23 0.01 0.11 0.02 -0.04 0.95 1.04 1pdwH1 LYS 3382 H 0.02 0.48 -0.23 -0.55 8.42 8.13 1pdwH1 LYS 3382 HA 0.03 -0.03 0.36 -0.75 4.32 3.92 1pdwH1 LYS 3382 HB2 0.02 0.05 0.05 -0.04 1.87 1.95 1pdwH1 LYS 3382 HB3 0.00 0.09 0.14 -0.04 1.79 1.98 1pdwH1 LYS 3382 HG2 -0.02 -0.01 -0.24 -0.04 1.46 1.15 1pdwH1 LYS 3382 HG3 -0.00 -0.08 -0.04 -0.04 1.46 1.30 1pdwH1 LYS 3382 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.56 1pdwH1 LYS 3382 HD3 -0.00 0.03 -0.06 -0.04 1.68 1.61 1pdwH1 LYS 3382 HE2 -0.02 0.02 -0.12 -0.04 2.99 2.82 1pdwH1 LYS 3382 HE3 -0.02 -0.08 -0.10 -0.04 2.99 2.75 1pdwH1 ALA 3383 H 0.00 0.52 -0.09 -0.55 8.40 8.29 1pdwH1 ALA 3383 HA -0.01 -0.08 0.33 -0.75 4.34 3.82 1pdwH1 ALA 3383 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 1pdwH1 PRO 3384 HA -0.00 0.00 0.41 -0.51 4.44 4.34 1pdwH1 PRO 3384 HB2 0.02 0.08 -0.02 -0.04 2.28 2.32 1pdwH1 PRO 3384 HB3 0.01 -0.05 0.08 -0.04 2.02 2.03 1pdwH1 PRO 3384 HG2 0.01 0.07 0.05 -0.04 2.03 2.12 1pdwH1 PRO 3384 HG3 0.00 -0.06 0.05 -0.04 2.03 1.98 1pdwH1 PRO 3384 HD2 0.01 0.40 -0.26 -0.04 3.68 3.78 1pdwH1 PRO 3384 HD3 0.00 0.12 0.08 -0.04 3.65 3.81 1pdwH1 LEU 3385 H -0.00 0.53 -0.39 -0.55 8.37 7.96 1pdwH1 LEU 3385 HA 0.00 0.03 0.40 -0.75 4.35 4.03 1pdwH1 LEU 3385 HB2 -0.08 0.04 0.05 -0.04 1.64 1.61 1pdwH1 LEU 3385 HB3 -0.12 -0.13 0.02 -0.04 1.64 1.36 1pdwH1 LEU 3385 HG 0.04 0.29 0.09 -0.04 1.64 2.02 1pdwH1 LEU 3385 HD13 0.18 -0.06 -0.04 -0.04 0.93 0.98 1pdwH1 LEU 3385 HD23 0.13 -0.02 -0.08 -0.04 0.89 0.88 1pdwH1 VAL 3386 H -0.04 0.46 -0.19 -0.55 8.24 7.91 1pdwH1 VAL 3386 HA -0.05 0.05 0.32 -0.75 4.13 3.70 1pdwH1 VAL 3386 HB -0.05 0.11 0.27 -0.04 2.12 2.40 1pdwH1 VAL 3386 HG13 -0.03 -0.04 0.06 -0.04 0.97 0.92 1pdwH1 VAL 3386 HG23 -0.02 0.03 -0.21 -0.04 0.95 0.71 1pdwH1 LEU 3387 H -0.10 0.10 -0.07 -0.55 8.37 7.76 1pdwH1 LEU 3387 HA -0.19 0.14 0.57 -0.75 4.35 4.12 1pdwH1 LEU 3387 HB2 -0.11 0.04 -0.03 -0.04 1.64 1.50 1pdwH1 LEU 3387 HB3 -0.13 -0.13 -0.00 -0.04 1.64 1.34 1pdwH1 LEU 3387 HG -0.37 0.09 -0.18 -0.04 1.64 1.14 1pdwH1 LEU 3387 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.70 1pdwH1 LEU 3387 HD23 -0.76 -0.01 -0.03 -0.04 0.89 0.05 1pdwH1 LYS 3388 H -0.09 0.08 0.02 -0.55 8.42 7.88 1pdwH1 LYS 3388 HA -0.04 0.11 0.13 -0.75 4.32 3.77 1pdwH1 LYS 3388 HB2 -0.03 -0.01 0.05 -0.04 1.87 1.84 1pdwH1 LYS 3388 HB3 -0.02 0.03 0.06 -0.04 1.79 1.81 1pdwH1 LYS 3388 HG2 -0.03 0.05 0.04 -0.04 1.46 1.47 1pdwH1 LYS 3388 HG3 -0.05 -0.03 0.09 -0.04 1.46 1.43 1pdwH1 LYS 3388 HD2 -0.01 0.01 0.03 -0.04 1.69 1.67 1pdwH1 LYS 3388 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 1pdwH1 LYS 3388 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1pdwH1 LYS 3388 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97