============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 7 0.840 43.118 -24.293 -28.058 -99.200 -91.000 PHE 8 1.000 45.893 -21.271 -24.451 -99.200 -91.000 PHE 12 1.000 30.089 -22.264 -20.400 -99.200 -91.000 TYR 16 0.840 26.755 -25.713 -22.449 -99.200 -91.000 PHE 27 1.000 28.994 -22.199 -2.753 -99.200 -91.000 TYR 42 0.840 20.695 -26.988 -21.082 -99.200 -91.000 HIS 72 0.900 12.848 -35.372 -4.412 -99.200 -91.000 PHE 79 1.000 20.382 -31.022 -17.382 -99.200 -91.000 PHE 88 1.000 36.332 -26.286 -10.554 -99.200 -91.000 TYR 89 0.840 33.303 -21.696 -17.386 -99.200 -91.000 TYR 95 0.840 15.116 -24.773 -11.643 -99.200 -91.000 PHE 101 1.000 13.733 -12.565 2.465 -99.200 -91.000 PHE 110 1.000 4.606 -17.924 2.018 -99.200 -91.000 HIS 113 0.900 -3.715 -25.645 1.416 -99.200 -91.000 PHE 123 1.000 9.591 -30.589 6.436 -99.200 -91.000 TYR 128 0.840 16.983 -38.454 -4.240 -99.200 -91.000 HIS 130 0.900 19.508 -34.808 5.302 -99.200 -91.000 HIS 132 0.900 20.732 -41.182 -2.896 -99.200 -91.000 HIS 136 0.900 22.092 -26.421 0.597 -99.200 -91.000 PHE 160 1.000 20.410 -31.089 0.011 -99.200 -91.000 PHE 166 1.000 32.736 -25.329 -6.192 -99.200 -91.000 TYR 180 0.840 17.991 -13.003 9.688 -99.200 -91.000 TYR 181 0.840 17.329 -18.253 6.622 -99.200 -91.000 TYR 191 0.840 29.104 -30.471 7.832 -99.200 -91.000 TRP 198 1.040 18.908 -24.430 13.379 -99.200 -91.000 TRP6 198 1.020 18.609 -24.528 15.708 -99.200 -91.000 TYR 205 0.840 9.730 -18.547 14.681 -99.200 -91.000 PHE 214 1.000 17.207 -19.389 16.764 -99.200 -91.000 TYR 215 0.840 14.865 -11.297 18.157 -99.200 -91.000 TYR 220 0.840 28.625 -10.281 18.930 -99.200 -91.000 TYR 231 0.840 12.535 -21.944 19.233 -99.200 -91.000 PHE 233 1.000 6.968 -21.999 18.599 -99.200 -91.000 TRP 238 1.040 5.069 -17.627 16.505 -99.200 -91.000 TRP6 238 1.020 5.168 -19.420 14.996 -99.200 -91.000 PHE 255 1.000 22.298 -25.714 21.545 -99.200 -91.000 HIS 256 0.900 22.741 -30.566 23.334 -99.200 -91.000 HIS 269 0.900 4.490 -32.870 13.478 -99.200 -91.000 TRP 271 1.040 1.165 -27.956 10.421 -99.200 -91.000 TRP6 271 1.020 2.686 -27.116 8.837 -99.200 -91.000 TYR 275 0.840 -2.838 -27.966 6.608 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2weiA1 SER -8 HA 0.03 -0.01 0.14 -0.75 4.49 3.89 2weiA1 SER -8 HB2 0.02 -0.09 0.07 -0.04 3.95 3.91 2weiA1 SER -8 HB3 0.03 0.03 0.04 -0.04 3.93 3.98 2weiA1 GLY -7 H 0.02 0.08 0.03 -0.55 8.43 8.02 2weiA1 GLY -7 HA2 0.01 0.02 0.39 -0.51 4.01 3.92 2weiA1 GLY -7 HA3 0.02 0.17 0.75 -0.51 4.01 4.44 2weiA1 ARG -6 H 0.00 0.17 0.14 -0.55 8.46 8.21 2weiA1 ARG -6 HA -0.00 0.12 0.32 -0.75 4.34 4.03 2weiA1 ARG -6 HB2 -0.02 0.04 0.14 -0.04 1.90 2.02 2weiA1 ARG -6 HB3 -0.03 -0.04 0.15 -0.04 1.80 1.84 2weiA1 ARG -6 HG2 -0.07 0.00 -0.21 -0.04 1.67 1.35 2weiA1 ARG -6 HG3 -0.03 0.03 0.02 -0.04 1.67 1.65 2weiA1 ARG -6 HD2 -0.07 0.04 -0.02 -0.04 3.22 3.13 2weiA1 ARG -6 HD3 -0.04 0.01 0.01 -0.04 3.22 3.17 2weiA1 GLU -5 H -0.01 0.10 -0.03 -0.55 8.60 8.11 2weiA1 GLU -5 HA -0.18 0.09 0.36 -0.75 4.29 3.80 2weiA1 GLU -5 HB2 0.05 -0.02 0.10 -0.04 2.09 2.18 2weiA1 GLU -5 HB3 0.10 0.06 -0.03 -0.04 1.99 2.08 2weiA1 GLU -5 HG2 -0.08 0.01 0.04 -0.04 2.34 2.26 2weiA1 GLU -5 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.35 2weiA1 ASN -4 H 0.06 0.12 -0.23 -0.55 8.53 7.93 2weiA1 ASN -4 HA 0.24 0.02 0.36 -0.75 4.76 4.62 2weiA1 ASN -4 HB2 0.10 -0.06 0.07 -0.04 2.88 2.96 2weiA1 ASN -4 HB3 0.07 0.28 -0.04 -0.04 2.79 3.06 2weiA1 ASN -4 HD21 0.08 -0.03 -0.02 -0.04 7.03 7.02 2weiA1 ASN -4 HD22 0.10 -0.04 0.01 -0.04 7.74 7.77 2weiA1 LEU -3 H 0.04 0.53 -0.29 -0.55 8.37 8.11 2weiA1 LEU -3 HA 0.04 0.02 0.38 -0.75 4.35 4.03 2weiA1 LEU -3 HB2 0.02 0.02 0.02 -0.04 1.64 1.66 2weiA1 LEU -3 HB3 0.02 0.06 0.06 -0.04 1.64 1.74 2weiA1 LEU -3 HG 0.01 0.01 -0.18 -0.04 1.64 1.43 2weiA1 LEU -3 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 2weiA1 LEU -3 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.77 2weiA1 TYR -2 H 0.03 0.50 -0.22 -0.55 8.29 8.04 2weiA1 TYR -2 HA -0.09 0.03 0.42 -0.75 4.56 4.17 2weiA1 TYR -2 HB2 -0.18 -0.03 0.10 -0.04 3.06 2.91 2weiA1 TYR -2 HB3 -0.44 0.10 0.21 -0.04 2.98 2.81 2weiA1 TYR -2 HD2 -0.61 0.02 -0.02 -0.04 7.15 6.49 2weiA1 TYR -2 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.77 2weiA1 PHE -1 H -0.09 0.59 -0.01 -0.55 8.34 8.28 2weiA1 PHE -1 HA -0.21 0.04 0.49 -0.75 4.62 4.19 2weiA1 PHE -1 HB2 0.04 0.08 0.12 -0.04 3.15 3.35 2weiA1 PHE -1 HB3 0.00 -0.11 0.14 -0.04 3.06 3.05 2weiA1 PHE -1 HD2 0.06 -0.02 -0.06 -0.04 7.28 7.22 2weiA1 PHE -1 HE2 0.15 -0.03 -0.02 -0.04 7.38 7.43 2weiA1 PHE -1 HZ 0.09 -0.01 -0.00 -0.04 7.32 7.35 2weiA1 GLN 0 H 0.04 0.36 -0.58 -0.55 8.47 7.74 2weiA1 GLN 0 HA 0.08 -0.09 0.53 -0.75 4.36 4.13 2weiA1 GLN 0 HB2 0.03 0.33 0.15 -0.04 2.15 2.62 2weiA1 GLN 0 HB3 0.04 -0.15 0.04 -0.04 2.02 1.90 2weiA1 GLN 0 HG2 0.10 -0.13 0.02 -0.04 2.40 2.36 2weiA1 GLN 0 HG3 0.09 0.18 -0.02 -0.04 2.39 2.59 2weiA1 GLN 0 HE21 0.06 0.01 -0.09 -0.04 6.97 6.91 2weiA1 GLN 0 HE22 0.07 0.01 -0.28 -0.04 7.69 7.46 2weiA1 GLY 70 H -0.12 0.46 -0.29 -0.55 8.43 7.94 2weiA1 GLY 70 HA2 -0.13 0.10 0.31 -0.51 4.01 3.78 2weiA1 GLY 70 HA3 -0.02 0.06 0.25 -0.51 4.01 3.78 2weiA1 THR 71 H 0.01 0.21 0.27 -0.55 8.28 8.22 2weiA1 THR 71 HA -0.03 0.10 0.04 -0.75 4.39 3.75 2weiA1 THR 71 HB 0.01 0.03 0.14 -0.04 4.32 4.46 2weiA1 THR 71 HG23 0.08 0.03 0.05 -0.04 1.22 1.34 2weiA1 PHE 72 H 0.07 0.14 -0.05 -0.55 8.34 7.95 2weiA1 PHE 72 HA 0.08 0.06 0.44 -0.75 4.62 4.43 2weiA1 PHE 72 HB2 -0.34 -0.05 -0.02 -0.04 3.15 2.70 2weiA1 PHE 72 HB3 -0.67 0.09 -0.04 -0.04 3.06 2.40 2weiA1 PHE 72 HD2 -0.31 0.01 -0.21 -0.04 7.28 6.73 2weiA1 PHE 72 HE2 -0.26 0.00 -0.23 -0.04 7.38 6.85 2weiA1 PHE 72 HZ -0.03 -0.01 -0.27 -0.04 7.32 6.97 2weiA1 ALA 73 H -0.04 0.26 -0.27 -0.55 8.40 7.80 2weiA1 ALA 73 HA -0.21 0.16 0.43 -0.75 4.34 3.97 2weiA1 ALA 73 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 2weiA1 GLU 74 H -0.09 0.22 -0.28 -0.55 8.60 7.91 2weiA1 GLU 74 HA -0.08 0.05 0.49 -0.75 4.29 3.99 2weiA1 GLU 74 HB2 -0.06 0.05 0.05 -0.04 2.09 2.08 2weiA1 GLU 74 HB3 -0.07 0.08 0.10 -0.04 1.99 2.05 2weiA1 GLU 74 HG2 -0.07 -0.01 -0.18 -0.04 2.34 2.05 2weiA1 GLU 74 HG3 -0.05 -0.01 0.01 -0.04 2.34 2.24 2weiA1 ARG 75 H -0.18 0.40 -0.17 -0.55 8.46 7.97 2weiA1 ARG 75 HA -0.27 0.02 0.48 -0.75 4.34 3.83 2weiA1 ARG 75 HB2 -0.20 0.10 0.15 -0.04 1.90 1.91 2weiA1 ARG 75 HB3 -0.80 -0.10 -0.01 -0.04 1.80 0.85 2weiA1 ARG 75 HG2 -0.16 -0.03 -0.03 -0.04 1.67 1.41 2weiA1 ARG 75 HG3 -0.08 0.05 0.03 -0.04 1.67 1.62 2weiA1 ARG 75 HD2 -0.30 -0.05 0.00 -0.04 3.22 2.83 2weiA1 ARG 75 HD3 -0.12 -0.01 -0.01 -0.04 3.22 3.04 2weiA1 TYR 76 H -0.35 0.60 -0.03 -0.55 8.29 7.96 2weiA1 TYR 76 HA -0.18 0.22 1.08 -0.75 4.56 4.92 2weiA1 TYR 76 HB2 -1.40 0.06 -0.07 -0.04 3.06 1.60 2weiA1 TYR 76 HB3 -0.30 -0.05 -0.22 -0.04 2.98 2.38 2weiA1 TYR 76 HD2 -0.22 0.04 -0.30 -0.04 7.15 6.63 2weiA1 TYR 76 HE2 -0.08 -0.01 -0.16 -0.04 6.85 6.56 2weiA1 ASN 77 H 0.02 0.57 0.28 -0.55 8.53 8.85 2weiA1 ASN 77 HA -0.03 0.16 0.87 -0.75 4.76 5.02 2weiA1 ASN 77 HB2 -0.02 0.03 -0.00 -0.04 2.88 2.85 2weiA1 ASN 77 HB3 0.01 -0.05 0.04 -0.04 2.79 2.76 2weiA1 ASN 77 HD21 0.01 0.02 -0.07 -0.04 7.03 6.95 2weiA1 ASN 77 HD22 0.02 -0.06 -0.16 -0.04 7.74 7.49 2weiA1 ILE 78 H 0.06 0.17 0.07 -0.55 8.25 8.00 2weiA1 ILE 78 HA 0.12 0.09 0.74 -0.75 4.18 4.38 2weiA1 ILE 78 HB 0.09 0.01 0.07 -0.04 1.89 2.01 2weiA1 ILE 78 HG12 0.18 0.02 -0.03 -0.04 1.49 1.62 2weiA1 ILE 78 HG13 0.17 -0.01 -0.07 -0.04 1.21 1.26 2weiA1 ILE 78 HG23 0.09 0.00 -0.24 -0.04 0.93 0.74 2weiA1 ILE 78 HD13 0.32 -0.01 -0.20 -0.04 0.88 0.96 2weiA1 VAL 79 H 0.07 0.59 0.36 -0.55 8.24 8.71 2weiA1 VAL 79 HA 0.04 0.14 0.76 -0.75 4.13 4.31 2weiA1 VAL 79 HB 0.04 -0.01 0.03 -0.04 2.12 2.14 2weiA1 VAL 79 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.84 2weiA1 VAL 79 HG23 0.04 0.00 -0.17 -0.04 0.95 0.78 2weiA1 CYS 80 H 0.05 0.38 0.28 -0.55 8.50 8.67 2weiA1 CYS 80 HA 0.04 0.09 0.43 -0.75 4.58 4.38 2weiA1 CYS 80 HB2 0.03 0.01 0.15 -0.04 2.97 3.12 2weiA1 CYS 80 HB3 0.03 0.17 -0.02 -0.04 2.97 3.10 2weiA1 MET 81 H 0.03 0.16 0.16 -0.55 8.47 8.28 2weiA1 MET 81 HA 0.04 0.08 0.80 -0.75 4.52 4.69 2weiA1 MET 81 HB2 0.03 0.00 0.09 -0.04 2.15 2.23 2weiA1 MET 81 HB3 0.03 0.02 0.13 -0.04 2.03 2.16 2weiA1 MET 81 HG2 0.02 0.00 -0.04 -0.04 2.63 2.57 2weiA1 MET 81 HG3 0.02 0.03 -0.32 -0.04 2.56 2.25 2weiA1 MET 81 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 2weiA1 LEU 82 H 0.03 0.62 0.49 -0.55 8.37 8.96 2weiA1 LEU 82 HA 0.03 0.20 0.93 -0.75 4.35 4.75 2weiA1 LEU 82 HB2 0.03 0.04 -0.16 -0.04 1.64 1.51 2weiA1 LEU 82 HB3 0.03 -0.01 -0.00 -0.04 1.64 1.62 2weiA1 LEU 82 HG 0.03 -0.13 -0.24 -0.04 1.64 1.27 2weiA1 LEU 82 HD13 0.03 0.01 -0.18 -0.04 0.93 0.74 2weiA1 LEU 82 HD23 0.03 0.04 -0.05 -0.04 0.89 0.86 2weiA1 GLY 83 H 0.02 0.20 0.26 -0.55 8.43 8.36 2weiA1 GLY 83 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 2weiA1 GLY 83 HA3 0.02 0.25 0.84 -0.51 4.01 4.60 2weiA1 LYS 84 H 0.00 0.15 0.17 -0.55 8.42 8.19 2weiA1 LYS 84 HA -0.01 0.07 0.79 -0.75 4.32 4.41 2weiA1 LYS 84 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.92 2weiA1 LYS 84 HB3 -0.01 -0.04 0.16 -0.04 1.79 1.86 2weiA1 LYS 84 HG2 -0.03 0.01 -0.17 -0.04 1.46 1.23 2weiA1 LYS 84 HG3 -0.02 0.05 -0.02 -0.04 1.46 1.43 2weiA1 GLY 85 H -0.02 0.56 0.38 -0.55 8.43 8.80 2weiA1 GLY 85 HA2 -0.04 0.12 0.77 -0.51 4.01 4.35 2weiA1 GLY 85 HA3 -0.03 0.05 0.29 -0.51 4.01 3.81 2weiA1 SER 86 H -0.15 0.12 0.07 -0.55 8.46 7.96 2weiA1 SER 86 HA -0.28 -0.04 0.55 -0.75 4.49 3.96 2weiA1 SER 86 HB2 -0.55 0.02 0.04 -0.04 3.95 3.42 2weiA1 SER 86 HB3 -1.21 0.05 -0.02 -0.04 3.93 2.71 2weiA1 PHE 87 H -0.14 -0.04 0.13 -0.55 8.34 7.73 2weiA1 PHE 87 HA -0.03 0.11 0.26 -0.75 4.62 4.21 2weiA1 PHE 87 HB2 -0.14 0.22 -0.06 -0.04 3.15 3.12 2weiA1 PHE 87 HB3 -0.22 -0.01 -0.08 -0.04 3.06 2.72 2weiA1 PHE 87 HD2 0.01 0.11 -0.38 -0.04 7.28 6.98 2weiA1 PHE 87 HE2 0.05 -0.02 -0.22 -0.04 7.38 7.15 2weiA1 PHE 87 HZ 0.03 -0.02 -0.14 -0.04 7.32 7.14 2weiA1 GLY 88 H -0.01 0.41 -0.68 -0.55 8.43 7.60 2weiA1 GLY 88 HA2 -0.03 -0.01 0.62 -0.51 4.01 4.08 2weiA1 GLY 88 HA3 -0.05 0.18 0.16 -0.51 4.01 3.79 2weiA1 GLU 89 H -0.05 0.32 0.29 -0.55 8.60 8.61 2weiA1 GLU 89 HA -0.02 0.07 0.88 -0.75 4.29 4.47 2weiA1 GLU 89 HB2 -0.02 -0.01 0.14 -0.04 2.09 2.16 2weiA1 GLU 89 HB3 -0.00 0.04 0.02 -0.04 1.99 2.00 2weiA1 GLU 89 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.28 2weiA1 GLU 89 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 2weiA1 VAL 90 H -0.00 0.69 0.44 -0.55 8.24 8.82 2weiA1 VAL 90 HA -0.01 0.37 1.16 -0.75 4.13 4.89 2weiA1 VAL 90 HB 0.01 0.02 0.06 -0.04 2.12 2.17 2weiA1 VAL 90 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.79 2weiA1 VAL 90 HG23 0.00 -0.02 -0.13 -0.04 0.95 0.76 2weiA1 LEU 91 H 0.02 0.67 0.41 -0.55 8.37 8.93 2weiA1 LEU 91 HA 0.04 0.01 1.05 -0.75 4.35 4.70 2weiA1 LEU 91 HB2 0.09 -0.04 -0.09 -0.04 1.64 1.56 2weiA1 LEU 91 HB3 0.08 0.13 0.03 -0.04 1.64 1.84 2weiA1 LEU 91 HG 0.03 -0.01 -0.32 -0.04 1.64 1.30 2weiA1 LEU 91 HD13 0.09 -0.00 -0.14 -0.04 0.93 0.84 2weiA1 LEU 91 HD23 0.04 0.00 -0.15 -0.04 0.89 0.74 2weiA1 LYS 92 H 0.05 0.53 0.30 -0.55 8.42 8.75 2weiA1 LYS 92 HA 0.06 0.27 1.05 -0.75 4.32 4.94 2weiA1 LYS 92 HB2 0.03 0.01 0.09 -0.04 1.87 1.96 2weiA1 LYS 92 HB3 0.04 -0.10 0.18 -0.04 1.79 1.88 2weiA1 LYS 92 HG2 0.04 -0.04 -0.16 -0.04 1.46 1.26 2weiA1 LYS 92 HG3 0.03 0.12 0.09 -0.04 1.46 1.66 2weiA1 LYS 92 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 2weiA1 LYS 92 HD3 0.02 0.00 -0.03 -0.04 1.68 1.63 2weiA1 LYS 92 HE2 0.03 -0.05 -0.07 -0.04 2.99 2.85 2weiA1 LYS 92 HE3 0.02 0.00 -0.08 -0.04 2.99 2.89 2weiA1 CYS 93 H 0.12 0.69 0.33 -0.55 8.50 9.09 2weiA1 CYS 93 HA 0.12 0.12 1.02 -0.75 4.58 5.08 2weiA1 CYS 93 HB2 0.18 0.07 -0.13 -0.04 2.97 3.05 2weiA1 CYS 93 HB3 0.22 -0.07 -0.25 -0.04 2.97 2.83 2weiA1 LYS 94 H 0.14 0.68 0.30 -0.55 8.42 8.98 2weiA1 LYS 94 HA 0.17 0.30 0.94 -0.75 4.32 4.96 2weiA1 ASP 95 H 0.26 0.66 0.15 -0.55 8.40 8.92 2weiA1 ASP 95 HA -0.31 0.18 0.63 -0.75 4.63 4.37 2weiA1 ASP 95 HB2 0.18 0.07 0.07 -0.04 2.71 3.00 2weiA1 ASP 95 HB3 0.10 -0.14 0.17 -0.04 2.70 2.79 2weiA1 ARG 96 H -0.23 0.80 0.40 -0.55 8.46 8.88 2weiA1 ARG 96 HA -0.05 0.05 0.23 -0.75 4.34 3.81 2weiA1 ARG 96 HB2 -0.13 0.04 0.13 -0.04 1.90 1.90 2weiA1 ARG 96 HB3 -0.07 -0.02 -0.00 -0.04 1.80 1.66 2weiA1 ARG 96 HG2 -0.06 -0.08 -0.09 -0.04 1.67 1.40 2weiA1 ARG 96 HG3 -0.13 0.01 -0.25 -0.04 1.67 1.25 2weiA1 ARG 96 HD2 -0.10 0.20 -0.07 -0.04 3.22 3.20 2weiA1 ARG 96 HD3 -0.06 -0.10 -0.08 -0.04 3.22 2.94 2weiA1 ILE 97 H -0.12 0.09 -0.06 -0.55 8.25 7.61 2weiA1 ILE 97 HA -0.05 0.12 0.37 -0.75 4.18 3.86 2weiA1 ILE 97 HB -0.08 -0.06 0.08 -0.04 1.89 1.79 2weiA1 ILE 97 HG12 -0.06 0.03 0.02 -0.04 1.49 1.44 2weiA1 ILE 97 HG13 -0.09 -0.01 0.05 -0.04 1.21 1.12 2weiA1 ILE 97 HG23 -0.04 0.01 -0.11 -0.04 0.93 0.75 2weiA1 ILE 97 HD13 -0.07 0.00 0.01 -0.04 0.88 0.78 2weiA1 THR 98 H -0.05 0.01 -0.19 -0.55 8.28 7.51 2weiA1 THR 98 HA -0.02 0.21 0.57 -0.75 4.39 4.40 2weiA1 THR 98 HB -0.00 0.04 0.10 -0.04 4.32 4.41 2weiA1 THR 98 HG23 -0.03 -0.00 -0.04 -0.04 1.22 1.11 2weiA1 GLN 99 H -0.01 0.47 -0.21 -0.55 8.47 8.17 2weiA1 GLN 99 HA -0.00 0.10 0.22 -0.75 4.36 3.93 2weiA1 GLN 99 HB2 -0.01 0.17 0.00 -0.04 2.15 2.27 2weiA1 GLN 99 HB3 -0.01 -0.08 0.14 -0.04 2.02 2.03 2weiA1 GLN 99 HG2 -0.02 0.13 -0.26 -0.04 2.40 2.21 2weiA1 GLN 99 HG3 -0.01 -0.05 -0.09 -0.04 2.39 2.20 2weiA1 GLN 99 HE21 -0.01 -0.11 -0.02 -0.04 6.97 6.78 2weiA1 GLN 99 HE22 -0.02 0.45 0.07 -0.04 7.69 8.15 2weiA1 GLN 100 H 0.02 -0.05 -0.49 -0.55 8.47 7.40 2weiA1 GLN 100 HA -0.10 0.09 0.55 -0.75 4.36 4.15 2weiA1 GLU 101 H -0.23 0.12 0.22 -0.55 8.60 8.16 2weiA1 GLU 101 HA -0.04 0.28 0.99 -0.75 4.29 4.76 2weiA1 GLU 101 HB2 -0.11 -0.06 0.13 -0.04 2.09 2.01 2weiA1 GLU 101 HB3 -0.05 0.03 0.06 -0.04 1.99 1.98 2weiA1 GLU 101 HG2 -0.00 0.04 -0.11 -0.04 2.34 2.22 2weiA1 GLU 101 HG3 -0.05 0.05 -0.01 -0.04 2.34 2.29 2weiA1 TYR 102 H 0.11 0.72 0.42 -0.55 8.29 8.99 2weiA1 TYR 102 HA 0.05 0.08 0.84 -0.75 4.56 4.77 2weiA1 TYR 102 HB2 0.06 -0.09 -0.13 -0.04 3.06 2.85 2weiA1 TYR 102 HB3 0.10 0.20 0.12 -0.04 2.98 3.35 2weiA1 TYR 102 HD2 0.23 0.01 -0.23 -0.04 7.15 7.13 2weiA1 TYR 102 HE2 -0.21 -0.04 -0.13 -0.04 6.85 6.43 2weiA1 ALA 103 H 0.13 0.55 0.13 -0.55 8.40 8.67 2weiA1 ALA 103 HA 0.05 0.24 0.98 -0.75 4.34 4.86 2weiA1 ALA 103 HB3 -0.01 -0.00 -0.02 -0.04 1.41 1.33 2weiA1 VAL 104 H 0.05 0.68 0.30 -0.55 8.24 8.72 2weiA1 VAL 104 HA -0.01 0.36 0.96 -0.75 4.13 4.69 2weiA1 VAL 104 HB 0.04 -0.01 -0.20 -0.04 2.12 1.92 2weiA1 VAL 104 HG13 0.12 0.00 -0.13 -0.04 0.97 0.93 2weiA1 VAL 104 HG23 -0.24 -0.01 -0.35 -0.04 0.95 0.30 2weiA1 LYS 105 H -0.04 0.69 0.28 -0.55 8.42 8.79 2weiA1 LYS 105 HA -0.05 0.29 0.99 -0.75 4.32 4.80 2weiA1 LYS 105 HB2 -0.02 -0.02 -0.02 -0.04 1.87 1.77 2weiA1 LYS 105 HB3 -0.07 -0.05 0.09 -0.04 1.79 1.73 2weiA1 LYS 105 HG2 -0.11 -0.02 -0.46 -0.04 1.46 0.82 2weiA1 LYS 105 HG3 -0.04 0.03 -0.31 -0.04 1.46 1.09 2weiA1 LYS 105 HD2 0.01 -0.06 -0.13 -0.04 1.69 1.47 2weiA1 LYS 105 HD3 0.05 0.12 -0.17 -0.04 1.68 1.65 2weiA1 LYS 105 HE2 -0.00 -0.01 -0.17 -0.04 2.99 2.76 2weiA1 LYS 105 HE3 0.02 -0.04 -0.12 -0.04 2.99 2.81 2weiA1 VAL 106 H -0.10 0.71 0.23 -0.55 8.24 8.53 2weiA1 VAL 106 HA -0.39 0.28 0.83 -0.75 4.13 4.10 2weiA1 VAL 106 HB -0.12 -0.06 0.18 -0.04 2.12 2.08 2weiA1 VAL 106 HG13 -0.36 -0.01 -0.17 -0.04 0.97 0.39 2weiA1 VAL 106 HG23 -0.09 0.01 -0.17 -0.04 0.95 0.66 2weiA1 ILE 107 H -0.29 0.71 0.30 -0.55 8.25 8.43 2weiA1 ILE 107 HA -0.14 0.20 0.89 -0.75 4.18 4.37 2weiA1 ILE 107 HB -0.27 -0.09 0.06 -0.04 1.89 1.55 2weiA1 ILE 107 HG12 -0.30 0.08 -0.37 -0.04 1.49 0.86 2weiA1 ILE 107 HG13 -0.26 -0.12 -0.64 -0.04 1.21 0.16 2weiA1 ILE 107 HG23 -0.50 0.10 -0.14 -0.04 0.93 0.35 2weiA1 ILE 107 HD13 -0.89 -0.01 -0.18 -0.04 0.88 -0.24 2weiA1 ASN 108 H -0.06 0.18 0.23 -0.55 8.53 8.33 2weiA1 ASN 108 HA -0.09 0.17 0.62 -0.75 4.76 4.71 2weiA1 ASN 108 HB2 -0.04 0.02 0.19 -0.04 2.88 3.01 2weiA1 ASN 108 HB3 -0.01 -0.02 0.16 -0.04 2.79 2.88 2weiA1 ASN 108 HD21 -0.03 0.01 0.07 -0.04 7.03 7.05 2weiA1 ASN 108 HD22 -0.03 -0.01 0.06 -0.04 7.74 7.71 2weiA1 LYS 109 H -0.10 0.79 0.42 -0.55 8.42 8.98 2weiA1 LYS 109 HA 0.12 0.06 0.39 -0.75 4.32 4.14 2weiA1 LYS 109 HB2 -0.12 0.07 0.04 -0.04 1.87 1.82 2weiA1 LYS 109 HB3 -0.08 0.01 0.00 -0.04 1.79 1.69 2weiA1 LYS 109 HG2 -0.87 -0.04 -0.10 -0.04 1.46 0.41 2weiA1 LYS 109 HG3 -0.44 -0.09 -0.44 -0.04 1.46 0.45 2weiA1 LYS 109 HD2 -0.23 0.19 -0.18 -0.04 1.69 1.43 2weiA1 LYS 109 HD3 -0.25 -0.05 -0.05 -0.04 1.68 1.29 2weiA1 LYS 109 HE2 -1.05 -0.09 -0.09 -0.04 2.99 1.72 2weiA1 LYS 109 HE3 -0.57 0.11 -0.14 -0.04 2.99 2.36 2weiA1 ALA 110 H -0.00 0.06 -0.18 -0.55 8.40 7.73 2weiA1 ALA 110 HA 0.03 0.12 0.50 -0.75 4.34 4.22 2weiA1 ALA 110 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 2weiA1 SER 111 H 0.08 0.43 -0.43 -0.55 8.46 7.99 2weiA1 SER 111 HA 0.08 0.13 0.61 -0.75 4.49 4.54 2weiA1 SER 111 HB2 0.10 0.13 0.07 -0.04 3.95 4.20 2weiA1 SER 111 HB3 0.13 0.06 0.16 -0.04 3.93 4.24 2weiA1 ALA 112 H 0.17 0.34 -0.29 -0.55 8.40 8.07 2weiA1 ALA 112 HA 0.07 0.10 0.68 -0.75 4.34 4.43 2weiA1 ALA 112 HB3 0.16 -0.00 0.07 -0.04 1.41 1.60 2weiA1 LYS 113 H -0.19 0.72 0.26 -0.55 8.42 8.66 2weiA1 LYS 113 HA -0.03 0.10 0.57 -0.75 4.32 4.21 2weiA1 LYS 113 HB2 -0.16 0.08 -0.15 -0.04 1.87 1.61 2weiA1 LYS 113 HB3 -0.07 -0.04 -0.07 -0.04 1.79 1.57 2weiA1 LYS 113 HG2 -0.03 -0.04 -0.15 -0.04 1.46 1.21 2weiA1 LYS 113 HG3 -0.08 -0.09 -0.46 -0.04 1.46 0.79 2weiA1 LYS 113 HD2 -0.12 0.05 -0.47 -0.04 1.69 1.11 2weiA1 LYS 113 HD3 -0.05 -0.04 -0.14 -0.04 1.68 1.41 2weiA1 LYS 113 HE2 0.00 -0.10 -0.10 -0.04 2.99 2.75 2weiA1 LYS 113 HE3 0.00 0.13 -0.26 -0.04 2.99 2.82 2weiA1 ASN 114 H -0.14 0.16 0.01 -0.55 8.53 8.02 2weiA1 ASN 114 HA -0.05 0.15 0.84 -0.75 4.76 4.95 2weiA1 ASN 114 HB2 -0.12 0.13 0.03 -0.04 2.88 2.88 2weiA1 ASN 114 HB3 -0.11 -0.02 0.06 -0.04 2.79 2.68 2weiA1 ASN 114 HD21 -0.04 -0.02 0.01 -0.04 7.03 6.94 2weiA1 ASN 114 HD22 -0.07 0.10 -0.01 -0.04 7.74 7.71 2weiA1 LYS 115 H -0.02 0.18 0.12 -0.55 8.42 8.14 2weiA1 LYS 115 HA 0.01 0.19 0.26 -0.75 4.32 4.03 2weiA1 LYS 115 HB2 0.00 -0.01 0.11 -0.04 1.87 1.93 2weiA1 LYS 115 HB3 0.00 0.09 0.05 -0.04 1.79 1.89 2weiA1 LYS 115 HG2 -0.01 -0.02 0.11 -0.04 1.46 1.50 2weiA1 LYS 115 HG3 -0.00 -0.04 -0.09 -0.04 1.46 1.29 2weiA1 LYS 115 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 2weiA1 LYS 115 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2weiA1 LYS 115 HE2 -0.00 0.04 0.02 -0.04 2.99 3.00 2weiA1 LYS 115 HE3 -0.01 0.03 0.04 -0.04 2.99 3.01 2weiA1 ASP 116 H -0.01 0.07 -0.31 -0.55 8.40 7.60 2weiA1 ASP 116 HA 0.01 0.13 0.71 -0.75 4.63 4.73 2weiA1 ASP 116 HB2 -0.01 0.08 0.05 -0.04 2.71 2.79 2weiA1 ASP 116 HB3 -0.01 -0.00 0.15 -0.04 2.70 2.79 2weiA1 THR 117 H 0.05 0.30 0.14 -0.55 8.28 8.22 2weiA1 THR 117 HA 0.14 0.13 0.38 -0.75 4.39 4.28 2weiA1 THR 117 HB 0.08 -0.02 0.12 -0.04 4.32 4.46 2weiA1 THR 117 HG23 0.28 0.00 -0.07 -0.04 1.22 1.40 2weiA1 SER 118 H 0.03 0.10 -0.22 -0.55 8.46 7.83 2weiA1 SER 118 HA 0.04 0.08 0.35 -0.75 4.49 4.19 2weiA1 SER 118 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 2weiA1 SER 118 HB3 0.02 0.02 0.08 -0.04 3.93 4.01 2weiA1 THR 119 H -0.01 0.32 -0.32 -0.55 8.28 7.72 2weiA1 THR 119 HA -0.03 0.07 0.51 -0.75 4.39 4.19 2weiA1 THR 119 HB -0.05 0.02 0.03 -0.04 4.32 4.28 2weiA1 THR 119 HG23 -0.02 -0.02 0.02 -0.04 1.22 1.16 2weiA1 ILE 120 H -0.07 0.30 -0.11 -0.55 8.25 7.83 2weiA1 ILE 120 HA -0.23 0.06 0.51 -0.75 4.18 3.77 2weiA1 ILE 120 HB -0.18 0.11 0.18 -0.04 1.89 1.96 2weiA1 ILE 120 HG12 -0.45 -0.02 0.08 -0.04 1.49 1.05 2weiA1 ILE 120 HG13 -0.18 0.01 0.05 -0.04 1.21 1.05 2weiA1 ILE 120 HG23 -0.63 -0.01 -0.10 -0.04 0.93 0.15 2weiA1 ILE 120 HD13 -0.25 -0.01 0.05 -0.04 0.88 0.63 2weiA1 LEU 121 H -0.02 0.50 -0.09 -0.55 8.37 8.22 2weiA1 LEU 121 HA -0.02 0.01 0.33 -0.75 4.35 3.92 2weiA1 LEU 121 HB2 0.03 0.07 0.10 -0.04 1.64 1.80 2weiA1 LEU 121 HB3 0.04 -0.00 0.01 -0.04 1.64 1.65 2weiA1 LEU 121 HG 0.12 0.13 -0.02 -0.04 1.64 1.82 2weiA1 LEU 121 HD13 0.09 -0.01 -0.05 -0.04 0.93 0.91 2weiA1 LEU 121 HD23 0.15 -0.00 -0.08 -0.04 0.89 0.92 2weiA1 ARG 122 H -0.02 0.47 -0.23 -0.55 8.46 8.13 2weiA1 ARG 122 HA -0.01 0.02 0.44 -0.75 4.34 4.04 2weiA1 ARG 122 HB2 -0.01 -0.02 0.11 -0.04 1.90 1.94 2weiA1 ARG 122 HB3 -0.02 0.06 0.21 -0.04 1.80 2.01 2weiA1 ARG 122 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.57 2weiA1 ARG 122 HG3 -0.02 0.04 -0.27 -0.04 1.67 1.38 2weiA1 ARG 122 HD2 -0.01 -0.04 0.04 -0.04 3.22 3.17 2weiA1 ARG 122 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 2weiA1 GLU 123 H -0.06 0.58 -0.14 -0.55 8.60 8.43 2weiA1 GLU 123 HA -0.04 0.02 0.36 -0.75 4.29 3.88 2weiA1 GLU 123 HB2 -0.12 0.08 0.20 -0.04 2.09 2.20 2weiA1 GLU 123 HB3 -0.08 -0.02 0.02 -0.04 1.99 1.87 2weiA1 GLU 123 HG2 -0.11 0.23 0.05 -0.04 2.34 2.47 2weiA1 GLU 123 HG3 -0.10 -0.06 -0.01 -0.04 2.34 2.12 2weiA1 VAL 124 H -0.06 0.57 -0.11 -0.55 8.24 8.09 2weiA1 VAL 124 HA -0.02 0.01 0.37 -0.75 4.13 3.74 2weiA1 VAL 124 HB -0.03 0.08 0.08 -0.04 2.12 2.20 2weiA1 VAL 124 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.78 2weiA1 VAL 124 HG23 -0.05 0.01 -0.03 -0.04 0.95 0.85 2weiA1 GLU 125 H -0.01 0.62 -0.14 -0.55 8.60 8.52 2weiA1 GLU 125 HA 0.01 -0.01 0.46 -0.75 4.29 3.99 2weiA1 GLU 125 HB2 0.00 0.11 0.14 -0.04 2.09 2.30 2weiA1 GLU 125 HB3 0.01 -0.05 0.00 -0.04 1.99 1.91 2weiA1 GLU 125 HG2 0.01 0.35 0.08 -0.04 2.34 2.74 2weiA1 GLU 125 HG3 0.02 -0.09 -0.02 -0.04 2.34 2.22 2weiA1 LEU 126 H -0.01 0.57 -0.17 -0.55 8.37 8.22 2weiA1 LEU 126 HA -0.00 0.01 0.56 -0.75 4.35 4.16 2weiA1 LEU 126 HB2 -0.01 0.19 0.20 -0.04 1.64 1.97 2weiA1 LEU 126 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 2weiA1 LEU 126 HG -0.01 0.06 0.05 -0.04 1.64 1.71 2weiA1 LEU 126 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 2weiA1 LEU 126 HD23 0.00 -0.02 0.02 -0.04 0.89 0.86 2weiA1 LEU 127 H -0.01 0.42 -0.12 -0.55 8.37 8.11 2weiA1 LEU 127 HA -0.02 0.02 0.41 -0.75 4.35 4.00 2weiA1 LEU 127 HB2 -0.01 0.07 0.12 -0.04 1.64 1.78 2weiA1 LEU 127 HB3 0.00 -0.04 0.03 -0.04 1.64 1.58 2weiA1 LEU 127 HG -0.01 0.23 0.04 -0.04 1.64 1.85 2weiA1 LEU 127 HD13 0.01 -0.03 -0.17 -0.04 0.93 0.70 2weiA1 LEU 127 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2weiA1 LYS 128 H -0.01 0.46 -0.19 -0.55 8.42 8.13 2weiA1 LYS 128 HA -0.03 -0.01 0.47 -0.75 4.32 4.00 2weiA1 LYS 128 HB2 0.01 0.11 0.09 -0.04 1.87 2.04 2weiA1 LYS 128 HB3 0.03 0.01 -0.01 -0.04 1.79 1.77 2weiA1 LYS 128 HG2 -0.00 -0.02 -0.39 -0.04 1.46 1.01 2weiA1 LYS 128 HG3 -0.00 0.05 -0.11 -0.04 1.46 1.35 2weiA1 LYS 128 HD2 0.04 -0.21 -0.33 -0.04 1.69 1.15 2weiA1 LYS 128 HD3 0.03 -0.03 -0.16 -0.04 1.68 1.48 2weiA1 LYS 128 HE2 0.04 0.04 -0.03 -0.04 2.99 3.00 2weiA1 LYS 128 HE3 0.07 0.19 -0.09 -0.04 2.99 3.12 2weiA1 LYS 129 H -0.00 0.33 -0.40 -0.55 8.42 7.78 2weiA1 LYS 129 HA 0.02 0.05 0.52 -0.75 4.32 4.15 2weiA1 LYS 129 HB2 -0.01 0.13 0.09 -0.04 1.87 2.04 2weiA1 LYS 129 HB3 0.01 -0.10 0.11 -0.04 1.79 1.77 2weiA1 LYS 129 HG2 0.02 -0.05 -0.00 -0.04 1.46 1.38 2weiA1 LYS 129 HG3 0.01 0.31 0.13 -0.04 1.46 1.87 2weiA1 LYS 129 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 2weiA1 LYS 129 HD3 0.02 -0.05 0.03 -0.04 1.68 1.63 2weiA1 LYS 129 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 2weiA1 LYS 129 HE3 0.01 0.04 -0.05 -0.04 2.99 2.95 2weiA1 LEU 130 H -0.02 0.31 -0.35 -0.55 8.37 7.76 2weiA1 LEU 130 HA 0.02 0.04 0.61 -0.75 4.35 4.27 2weiA1 LEU 130 HB2 0.01 0.16 0.08 -0.04 1.64 1.85 2weiA1 LEU 130 HB3 0.17 -0.14 0.01 -0.04 1.64 1.65 2weiA1 LEU 130 HG -0.10 0.21 0.05 -0.04 1.64 1.76 2weiA1 LEU 130 HD13 -0.13 -0.03 -0.03 -0.04 0.93 0.71 2weiA1 LEU 130 HD23 -0.53 -0.01 -0.06 -0.04 0.89 0.25 2weiA1 ASP 131 H 0.15 0.14 0.07 -0.55 8.40 8.22 2weiA1 ASP 131 HA -0.04 0.11 0.72 -0.75 4.63 4.68 2weiA1 ASP 131 HB2 0.02 0.12 -0.33 -0.04 2.71 2.48 2weiA1 ASP 131 HB3 -0.02 -0.06 0.06 -0.04 2.70 2.64 2weiA1 HIS 132 H -0.09 0.37 0.14 -0.55 8.41 8.29 2weiA1 HIS 132 HA -0.33 0.17 0.59 -0.75 4.63 4.30 2weiA1 HIS 132 HB2 -1.47 0.12 -0.13 -0.04 3.26 1.75 2weiA1 HIS 132 HB3 -0.38 -0.05 0.01 -0.04 3.20 2.73 2weiA1 HIS 132 HD2 -0.31 0.05 0.05 -0.04 6.97 6.71 2weiA1 HIS 132 HE1 -0.03 0.03 -0.11 -0.04 7.75 7.60 2weiA1 PRO 133 HA -0.07 0.12 0.35 -0.51 4.44 4.34 2weiA1 PRO 133 HB2 -0.10 0.04 0.01 -0.04 2.28 2.18 2weiA1 PRO 133 HB3 -0.11 0.03 0.12 -0.04 2.02 2.02 2weiA1 PRO 133 HG2 -0.38 0.03 0.07 -0.04 2.03 1.71 2weiA1 PRO 133 HG3 -0.25 0.06 0.08 -0.04 2.03 1.88 2weiA1 PRO 133 HD2 -1.59 0.10 0.20 -0.04 3.68 2.35 2weiA1 PRO 133 HD3 -0.43 0.17 0.15 -0.04 3.65 3.49 2weiA1 ASN 134 H 0.48 0.02 -0.42 -0.55 8.53 8.07 2weiA1 ASN 134 HA 0.03 0.46 1.01 -0.75 4.76 5.51 2weiA1 ASN 134 HB2 0.19 -0.07 0.05 -0.04 2.88 3.01 2weiA1 ASN 134 HB3 0.06 -0.06 0.11 -0.04 2.79 2.86 2weiA1 ASN 134 HD21 -0.00 -0.08 0.00 -0.04 7.03 6.91 2weiA1 ASN 134 HD22 -0.00 0.50 0.13 -0.04 7.74 8.33 2weiA1 ILE 135 H 0.10 0.51 -0.14 -0.55 8.25 8.18 2weiA1 ILE 135 HA 0.09 0.11 0.89 -0.75 4.18 4.52 2weiA1 ILE 135 HB 0.01 -0.01 0.06 -0.04 1.89 1.92 2weiA1 ILE 135 HG12 -0.09 -0.17 -0.21 -0.04 1.49 0.98 2weiA1 ILE 135 HG13 -0.08 0.04 -0.06 -0.04 1.21 1.07 2weiA1 ILE 135 HG23 0.03 0.06 -0.08 -0.04 0.93 0.90 2weiA1 ILE 135 HD13 -0.05 0.03 -0.06 -0.04 0.88 0.75 2weiA1 MET 136 H 0.13 0.53 0.12 -0.55 8.47 8.70 2weiA1 MET 136 HA 0.24 0.00 0.40 -0.75 4.52 4.41 2weiA1 MET 136 HB2 0.27 -0.00 -0.06 -0.04 2.15 2.33 2weiA1 MET 136 HB3 0.13 -0.10 0.09 -0.04 2.03 2.11 2weiA1 MET 136 HG2 0.01 0.12 -0.36 -0.04 2.63 2.36 2weiA1 MET 136 HG3 0.14 0.02 -0.01 -0.04 2.56 2.66 2weiA1 MET 136 HE3 -0.05 -0.01 -0.11 -0.04 2.10 1.89 2weiA1 LYS 137 H 0.04 0.05 0.21 -0.55 8.42 8.17 2weiA1 LYS 137 HA -0.12 0.22 0.72 -0.75 4.32 4.39 2weiA1 LYS 137 HB2 -0.05 0.03 0.15 -0.04 1.87 1.96 2weiA1 LYS 137 HB3 -0.25 -0.15 0.15 -0.04 1.79 1.50 2weiA1 LYS 137 HG2 -0.12 -0.09 -0.02 -0.04 1.46 1.20 2weiA1 LYS 137 HG3 -0.61 0.13 -0.13 -0.04 1.46 0.81 2weiA1 LYS 137 HD2 -0.08 0.07 0.17 -0.04 1.69 1.81 2weiA1 LYS 137 HD3 -0.01 -0.12 0.08 -0.04 1.68 1.59 2weiA1 LYS 137 HE2 0.08 -0.18 0.06 -0.04 2.99 2.91 2weiA1 LYS 137 HE3 -0.05 0.20 0.20 -0.04 2.99 3.30 2weiA1 LEU 138 H -0.20 0.35 0.19 -0.55 8.37 8.16 2weiA1 LEU 138 HA -0.27 0.06 0.94 -0.75 4.35 4.33 2weiA1 LEU 138 HB2 -0.08 0.07 -0.03 -0.04 1.64 1.56 2weiA1 LEU 138 HB3 -0.06 -0.03 -0.04 -0.04 1.64 1.47 2weiA1 LEU 138 HG -0.05 0.12 -0.16 -0.04 1.64 1.51 2weiA1 LEU 138 HD13 -0.00 -0.02 -0.14 -0.04 0.93 0.73 2weiA1 LEU 138 HD23 -0.03 -0.02 -0.25 -0.04 0.89 0.54 2weiA1 PHE 139 H -0.06 0.69 0.45 -0.55 8.34 8.87 2weiA1 PHE 139 HA 0.01 0.26 0.99 -0.75 4.62 5.13 2weiA1 PHE 139 HB2 -0.12 0.00 -0.04 -0.04 3.15 2.95 2weiA1 PHE 139 HB3 -0.07 -0.03 -0.03 -0.04 3.06 2.89 2weiA1 PHE 139 HD2 0.01 0.03 -0.15 -0.04 7.28 7.14 2weiA1 PHE 139 HE2 0.16 -0.01 -0.12 -0.04 7.38 7.37 2weiA1 PHE 139 HZ 0.12 -0.01 -0.05 -0.04 7.32 7.33 2weiA1 GLU 140 H 0.08 0.35 0.33 -0.55 8.60 8.81 2weiA1 GLU 140 HA 0.09 0.19 0.82 -0.75 4.29 4.64 2weiA1 GLU 140 HB2 0.09 -0.11 -0.02 -0.04 2.09 2.01 2weiA1 GLU 140 HB3 0.13 0.01 -0.12 -0.04 1.99 1.97 2weiA1 GLU 140 HG2 0.12 0.30 -0.31 -0.04 2.34 2.40 2weiA1 GLU 140 HG3 0.14 -0.05 -0.25 -0.04 2.34 2.13 2weiA1 ILE 141 H 0.08 0.27 0.15 -0.55 8.25 8.20 2weiA1 ILE 141 HA 0.09 0.31 0.84 -0.75 4.18 4.66 2weiA1 ILE 141 HB 0.04 0.01 0.05 -0.04 1.89 1.95 2weiA1 ILE 141 HG12 0.19 -0.02 -0.22 -0.04 1.49 1.40 2weiA1 ILE 141 HG13 0.14 0.04 -0.01 -0.04 1.21 1.34 2weiA1 ILE 141 HG23 0.05 -0.00 0.05 -0.04 0.93 0.99 2weiA1 ILE 141 HD13 -0.12 -0.01 -0.11 -0.04 0.88 0.60 2weiA1 LEU 142 H 0.18 0.66 0.32 -0.55 8.37 8.98 2weiA1 LEU 142 HA 0.16 0.18 0.86 -0.75 4.35 4.80 2weiA1 LEU 142 HB2 0.23 0.00 0.03 -0.04 1.64 1.86 2weiA1 LEU 142 HB3 0.17 -0.09 0.13 -0.04 1.64 1.81 2weiA1 LEU 142 HG 0.19 -0.05 -0.33 -0.04 1.64 1.41 2weiA1 LEU 142 HD13 0.32 -0.01 -0.17 -0.04 0.93 1.02 2weiA1 LEU 142 HD23 0.12 0.05 -0.01 -0.04 0.89 1.01 2weiA1 GLU 143 H 0.14 0.20 0.26 -0.55 8.60 8.66 2weiA1 GLU 143 HA 0.15 0.23 1.08 -0.75 4.29 5.00 2weiA1 GLU 143 HB2 0.02 -0.05 -0.10 -0.04 2.09 1.91 2weiA1 GLU 143 HB3 -0.16 0.20 0.15 -0.04 1.99 2.13 2weiA1 GLU 143 HG2 0.18 0.04 -0.13 -0.04 2.34 2.39 2weiA1 GLU 143 HG3 0.17 -0.12 -0.28 -0.04 2.34 2.07 2weiA1 ASP 144 H 0.07 0.47 0.29 -0.55 8.40 8.68 2weiA1 ASP 144 HA 0.04 0.19 0.43 -0.75 4.63 4.54 2weiA1 ASP 144 HB2 0.08 0.13 0.31 -0.04 2.71 3.18 2weiA1 ASP 144 HB3 0.12 0.26 0.08 -0.04 2.70 3.12 2weiA1 SER 145 H 0.01 0.26 0.18 -0.55 8.46 8.36 2weiA1 SER 145 HA -0.07 0.12 0.39 -0.75 4.49 4.18 2weiA1 SER 145 HB2 -0.04 -0.01 0.11 -0.04 3.95 3.97 2weiA1 SER 145 HB3 -0.06 0.02 0.06 -0.04 3.93 3.91 2weiA1 SER 146 H -0.03 0.01 -0.18 -0.55 8.46 7.72 2weiA1 SER 146 HA -0.07 0.20 0.76 -0.75 4.49 4.62 2weiA1 SER 146 HB2 -0.02 0.01 0.03 -0.04 3.95 3.93 2weiA1 SER 146 HB3 -0.04 -0.02 0.05 -0.04 3.93 3.87 2weiA1 SER 147 H -0.15 0.15 -0.08 -0.55 8.46 7.84 2weiA1 SER 147 HA -0.25 0.23 1.07 -0.75 4.49 4.78 2weiA1 SER 147 HB2 -0.45 -0.08 -0.13 -0.04 3.95 3.25 2weiA1 SER 147 HB3 -0.61 0.14 -0.13 -0.04 3.93 3.29 2weiA1 PHE 148 H -0.15 0.67 0.33 -0.55 8.34 8.64 2weiA1 PHE 148 HA -0.05 0.25 0.96 -0.75 4.62 5.02 2weiA1 PHE 148 HB2 -0.19 -0.02 0.11 -0.04 3.15 3.01 2weiA1 PHE 148 HB3 -0.05 0.02 -0.01 -0.04 3.06 2.98 2weiA1 PHE 148 HD2 0.06 0.07 -0.06 -0.04 7.28 7.32 2weiA1 PHE 148 HE2 0.09 0.01 -0.03 -0.04 7.38 7.41 2weiA1 PHE 148 HZ 0.03 -0.03 0.01 -0.04 7.32 7.29 2weiA1 TYR 149 H 0.21 0.73 0.24 -0.55 8.29 8.92 2weiA1 TYR 149 HA -0.22 0.26 0.82 -0.75 4.56 4.66 2weiA1 TYR 149 HB2 -0.17 -0.12 0.03 -0.04 3.06 2.76 2weiA1 TYR 149 HB3 -0.72 0.03 -0.12 -0.04 2.98 2.12 2weiA1 TYR 149 HD2 -0.56 0.02 -0.33 -0.04 7.15 6.24 2weiA1 TYR 149 HE2 -0.14 -0.02 -0.18 -0.04 6.85 6.47 2weiA1 ILE 150 H -0.07 0.69 0.24 -0.55 8.25 8.56 2weiA1 ILE 150 HA 0.02 0.29 1.15 -0.75 4.18 4.90 2weiA1 ILE 150 HB -0.04 -0.06 0.15 -0.04 1.89 1.89 2weiA1 ILE 150 HG12 0.01 0.03 -0.04 -0.04 1.49 1.45 2weiA1 ILE 150 HG13 -0.06 -0.04 -0.19 -0.04 1.21 0.88 2weiA1 ILE 150 HG23 -0.00 0.01 -0.12 -0.04 0.93 0.78 2weiA1 ILE 150 HD13 -0.02 0.00 -0.09 -0.04 0.88 0.74 2weiA1 VAL 151 H 0.01 0.67 0.34 -0.55 8.24 8.71 2weiA1 VAL 151 HA -0.01 0.29 0.94 -0.75 4.13 4.59 2weiA1 VAL 151 HB -0.03 -0.08 0.11 -0.04 2.12 2.09 2weiA1 VAL 151 HG13 -0.19 0.01 -0.18 -0.04 0.97 0.56 2weiA1 VAL 151 HG23 -0.25 -0.00 -0.22 -0.04 0.95 0.44 2weiA1 GLY 152 H 0.08 0.79 0.40 -0.55 8.43 9.15 2weiA1 GLY 152 HA2 -0.05 0.02 0.68 -0.51 4.01 4.15 2weiA1 GLY 152 HA3 -0.08 0.10 0.45 -0.51 4.01 3.97 2weiA1 GLU 153 H -0.15 0.52 0.26 -0.55 8.60 8.68 2weiA1 GLU 153 HA 0.25 0.04 0.45 -0.75 4.29 4.28 2weiA1 GLU 153 HB2 -0.19 -0.06 0.14 -0.04 2.09 1.95 2weiA1 GLU 153 HB3 -0.20 0.08 -0.07 -0.04 1.99 1.76 2weiA1 GLU 153 HG2 0.29 0.03 0.07 -0.04 2.34 2.69 2weiA1 GLU 153 HG3 -0.05 0.06 0.13 -0.04 2.34 2.44 2weiA1 LEU 154 H -0.08 0.20 0.25 -0.55 8.37 8.20 2weiA1 LEU 154 HA -0.20 0.07 0.69 -0.75 4.35 4.15 2weiA1 LEU 154 HB2 -0.03 -0.12 -0.23 -0.04 1.64 1.21 2weiA1 LEU 154 HB3 -0.07 0.05 0.05 -0.04 1.64 1.62 2weiA1 LEU 154 HG -0.01 0.07 -0.37 -0.04 1.64 1.29 2weiA1 LEU 154 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2weiA1 LEU 154 HD23 -0.02 -0.00 -0.14 -0.04 0.89 0.69 2weiA1 TYR 155 H -0.08 0.15 0.18 -0.55 8.29 7.98 2weiA1 TYR 155 HA 0.03 0.31 0.89 -0.75 4.56 5.04 2weiA1 TYR 155 HB2 0.03 -0.07 -0.03 -0.04 3.06 2.95 2weiA1 TYR 155 HB3 0.03 0.14 0.03 -0.04 2.98 3.14 2weiA1 TYR 155 HD2 0.04 0.06 -0.10 -0.04 7.15 7.10 2weiA1 TYR 155 HE2 0.04 -0.02 -0.14 -0.04 6.85 6.69 2weiA1 THR 156 H 0.15 0.46 0.15 -0.55 8.28 8.49 2weiA1 THR 156 HA 0.08 0.21 0.91 -0.75 4.39 4.82 2weiA1 THR 156 HB 0.04 -0.01 0.14 -0.04 4.32 4.45 2weiA1 THR 156 HG23 0.04 0.01 -0.23 -0.04 1.22 1.01 2weiA1 GLY 157 H 0.08 0.39 -0.11 -0.55 8.43 8.23 2weiA1 GLY 157 HA2 0.03 0.07 0.23 -0.51 4.01 3.84 2weiA1 GLY 157 HA3 0.02 0.13 0.08 -0.51 4.01 3.73 2weiA1 GLY 158 H 0.06 0.03 -0.26 -0.55 8.43 7.71 2weiA1 GLY 158 HA2 0.05 0.03 0.25 -0.51 4.01 3.83 2weiA1 GLY 158 HA3 0.04 0.14 0.53 -0.51 4.01 4.21 2weiA1 GLU 159 H 0.05 0.08 0.19 -0.55 8.60 8.37 2weiA1 GLU 159 HA 0.03 0.27 0.96 -0.75 4.29 4.80 2weiA1 GLU 159 HB2 0.04 0.17 0.20 -0.04 2.09 2.45 2weiA1 GLU 159 HB3 0.05 0.04 0.02 -0.04 1.99 2.05 2weiA1 GLU 159 HG2 0.09 -0.13 0.09 -0.04 2.34 2.35 2weiA1 GLU 159 HG3 0.12 -0.23 -0.07 -0.04 2.34 2.11 2weiA1 LEU 160 H 0.02 0.87 0.39 -0.55 8.37 9.10 2weiA1 LEU 160 HA 0.02 0.07 0.44 -0.75 4.35 4.13 2weiA1 LEU 160 HB2 -0.03 0.06 0.11 -0.04 1.64 1.74 2weiA1 LEU 160 HB3 -0.00 0.02 0.24 -0.04 1.64 1.85 2weiA1 LEU 160 HG -0.02 -0.04 -0.14 -0.04 1.64 1.39 2weiA1 LEU 160 HD13 -0.14 0.00 -0.03 -0.04 0.93 0.72 2weiA1 LEU 160 HD23 -0.10 -0.00 -0.07 -0.04 0.89 0.68 2weiA1 PHE 161 H 0.16 0.16 -0.31 -0.55 8.34 7.79 2weiA1 PHE 161 HA 0.04 0.12 0.35 -0.75 4.62 4.38 2weiA1 PHE 161 HB2 0.01 -0.08 -0.03 -0.04 3.15 3.01 2weiA1 PHE 161 HB3 0.03 0.02 -0.07 -0.04 3.06 2.99 2weiA1 PHE 161 HD2 0.06 -0.01 -0.09 -0.04 7.28 7.19 2weiA1 PHE 161 HE2 0.05 0.05 -0.04 -0.04 7.38 7.40 2weiA1 PHE 161 HZ 0.03 0.07 -0.03 -0.04 7.32 7.35 2weiA1 ASP 162 H 0.11 0.08 -0.23 -0.55 8.40 7.82 2weiA1 ASP 162 HA 0.02 0.04 0.47 -0.75 4.63 4.40 2weiA1 ASP 162 HB2 0.04 0.25 0.13 -0.04 2.71 3.08 2weiA1 ASP 162 HB3 0.02 0.04 0.03 -0.04 2.70 2.75 2weiA1 GLU 163 H 0.02 0.30 -0.36 -0.55 8.60 8.02 2weiA1 GLU 163 HA 0.00 0.05 0.40 -0.75 4.29 3.98 2weiA1 GLU 163 HB2 0.05 0.04 0.03 -0.04 2.09 2.17 2weiA1 GLU 163 HB3 0.11 0.11 0.10 -0.04 1.99 2.27 2weiA1 GLU 163 HG2 0.18 -0.02 -0.05 -0.04 2.34 2.42 2weiA1 GLU 163 HG3 0.25 -0.02 -0.07 -0.04 2.34 2.47 2weiA1 ILE 164 H -0.06 0.39 -0.09 -0.55 8.25 7.95 2weiA1 ILE 164 HA 0.12 0.04 0.43 -0.75 4.18 4.02 2weiA1 ILE 164 HB -0.53 -0.00 0.15 -0.04 1.89 1.47 2weiA1 ILE 164 HG12 0.19 0.05 -0.11 -0.04 1.49 1.58 2weiA1 ILE 164 HG13 0.10 0.02 -0.05 -0.04 1.21 1.25 2weiA1 ILE 164 HG23 -0.18 0.03 -0.17 -0.04 0.93 0.56 2weiA1 ILE 164 HD13 0.13 -0.04 -0.14 -0.04 0.88 0.78 2weiA1 ILE 165 H -0.42 0.56 -0.09 -0.55 8.25 7.75 2weiA1 ILE 165 HA -0.23 0.04 0.39 -0.75 4.18 3.63 2weiA1 ILE 165 HB -0.12 0.12 0.15 -0.04 1.89 2.00 2weiA1 ILE 165 HG12 -0.17 -0.02 0.03 -0.04 1.49 1.29 2weiA1 ILE 165 HG13 -0.75 0.13 0.06 -0.04 1.21 0.62 2weiA1 ILE 165 HG23 -0.04 -0.01 -0.08 -0.04 0.93 0.75 2weiA1 ILE 165 HD13 0.19 -0.04 -0.03 -0.04 0.88 0.95 2weiA1 LYS 166 H -0.11 0.35 -0.27 -0.55 8.42 7.84 2weiA1 LYS 166 HA -0.08 0.03 0.48 -0.75 4.32 4.00 2weiA1 LYS 166 HB2 -0.05 0.01 0.10 -0.04 1.87 1.90 2weiA1 LYS 166 HB3 -0.07 0.06 0.15 -0.04 1.79 1.89 2weiA1 LYS 166 HG2 -0.08 0.02 -0.19 -0.04 1.46 1.16 2weiA1 LYS 166 HG3 -0.05 -0.04 0.02 -0.04 1.46 1.35 2weiA1 LYS 166 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 2weiA1 LYS 166 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.58 2weiA1 LYS 166 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2weiA1 LYS 166 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 2weiA1 ARG 167 H -0.19 0.50 -0.03 -0.55 8.46 8.19 2weiA1 ARG 167 HA -0.21 0.08 0.59 -0.75 4.34 4.04 2weiA1 ARG 167 HB2 -0.73 0.07 0.01 -0.04 1.90 1.21 2weiA1 ARG 167 HB3 -0.68 0.06 0.01 -0.04 1.80 1.16 2weiA1 ARG 167 HG2 -0.21 -0.03 -0.04 -0.04 1.67 1.34 2weiA1 ARG 167 HG3 -0.25 0.03 0.02 -0.04 1.67 1.43 2weiA1 ARG 167 HD2 -0.66 0.04 0.01 -0.04 3.22 2.56 2weiA1 ARG 167 HD3 -0.23 -0.03 0.03 -0.04 3.22 2.95 2weiA1 LYS 168 H -0.19 0.49 -0.10 -0.55 8.42 8.06 2weiA1 LYS 168 HA -0.12 0.10 0.38 -0.75 4.32 3.92 2weiA1 LYS 168 HB2 -0.13 0.07 0.22 -0.04 1.87 1.99 2weiA1 LYS 168 HB3 -0.10 -0.07 0.03 -0.04 1.79 1.61 2weiA1 LYS 168 HG2 -0.12 0.05 -0.59 -0.04 1.46 0.76 2weiA1 LYS 168 HG3 -0.09 -0.10 -0.09 -0.04 1.46 1.15 2weiA1 LYS 168 HD2 -0.08 -0.10 0.01 -0.04 1.69 1.49 2weiA1 LYS 168 HD3 -0.11 0.20 -0.10 -0.04 1.68 1.62 2weiA1 LYS 168 HE2 -0.06 0.02 0.06 -0.04 2.99 2.97 2weiA1 LYS 168 HE3 -0.07 0.05 -0.02 -0.04 2.99 2.90 2weiA1 ARG 169 H -0.25 0.67 -0.01 -0.55 8.46 8.32 2weiA1 ARG 169 HA -0.00 0.21 0.64 -0.75 4.34 4.44 2weiA1 ARG 169 HB2 -0.12 -0.09 -0.05 -0.04 1.90 1.59 2weiA1 ARG 169 HB3 -0.10 0.12 -0.05 -0.04 1.80 1.73 2weiA1 ARG 169 HG2 -0.11 0.05 -0.47 -0.04 1.67 1.09 2weiA1 ARG 169 HG3 -0.11 -0.10 -0.48 -0.04 1.67 0.95 2weiA1 ARG 169 HD2 -0.13 -0.02 -0.10 -0.04 3.22 2.93 2weiA1 ARG 169 HD3 -0.12 -0.10 -0.08 -0.04 3.22 2.88 2weiA1 PHE 170 H 0.20 0.77 0.28 -0.55 8.34 9.04 2weiA1 PHE 170 HA -0.05 0.09 0.86 -0.75 4.62 4.76 2weiA1 PHE 170 HB2 -0.03 0.05 -0.00 -0.04 3.15 3.13 2weiA1 PHE 170 HB3 -0.03 -0.14 -0.05 -0.04 3.06 2.80 2weiA1 PHE 170 HD2 -0.05 0.07 -0.09 -0.04 7.28 7.17 2weiA1 PHE 170 HE2 -0.06 -0.01 -0.15 -0.04 7.38 7.12 2weiA1 PHE 170 HZ -0.06 -0.05 -0.34 -0.04 7.32 6.83 2weiA1 SER 171 H 0.05 0.09 0.15 -0.55 8.46 8.20 2weiA1 SER 171 HA 0.02 0.20 0.58 -0.75 4.49 4.54 2weiA1 SER 171 HB2 0.02 -0.02 0.18 -0.04 3.95 4.09 2weiA1 SER 171 HB3 0.00 0.15 0.17 -0.04 3.93 4.21 2weiA1 GLU 172 H 0.06 0.20 0.19 -0.55 8.60 8.50 2weiA1 GLU 172 HA 0.26 0.13 0.39 -0.75 4.29 4.33 2weiA1 GLU 172 HB2 0.16 0.01 0.15 -0.04 2.09 2.37 2weiA1 GLU 172 HB3 0.43 0.02 0.07 -0.04 1.99 2.47 2weiA1 GLU 172 HG2 0.28 0.07 0.08 -0.04 2.34 2.73 2weiA1 GLU 172 HG3 0.16 0.06 0.15 -0.04 2.34 2.67 2weiA1 HIS 173 H -0.10 0.07 -0.16 -0.55 8.41 7.68 2weiA1 HIS 173 HA -1.17 0.14 0.39 -0.75 4.63 3.24 2weiA1 HIS 173 HB2 -0.12 0.04 0.09 -0.04 3.26 3.23 2weiA1 HIS 173 HB3 -0.12 -0.08 0.09 -0.04 3.20 3.06 2weiA1 HIS 173 HD2 0.19 0.05 0.02 -0.04 6.97 7.18 2weiA1 HIS 173 HE1 -0.02 0.01 -0.05 -0.04 7.75 7.64 2weiA1 ASP 174 H 0.05 0.03 -0.21 -0.55 8.40 7.73 2weiA1 ASP 174 HA 0.02 0.10 0.39 -0.75 4.63 4.39 2weiA1 ASP 174 HB2 0.16 -0.03 0.12 -0.04 2.71 2.91 2weiA1 ASP 174 HB3 0.23 0.06 0.00 -0.04 2.70 2.95 2weiA1 ALA 175 H 0.03 0.62 -0.22 -0.55 8.40 8.28 2weiA1 ALA 175 HA -0.15 0.02 0.41 -0.75 4.34 3.86 2weiA1 ALA 175 HB3 0.15 0.03 -0.03 -0.04 1.41 1.52 2weiA1 ALA 176 H -0.30 0.56 -0.24 -0.55 8.40 7.89 2weiA1 ALA 176 HA -0.22 -0.04 0.36 -0.75 4.34 3.68 2weiA1 ALA 176 HB3 -1.00 0.04 0.08 -0.04 1.41 0.49 2weiA1 ARG 177 H -0.30 0.42 -0.21 -0.55 8.46 7.82 2weiA1 ARG 177 HA -0.17 0.05 0.37 -0.75 4.34 3.83 2weiA1 ARG 177 HB2 -0.23 0.04 0.11 -0.04 1.90 1.78 2weiA1 ARG 177 HB3 -0.13 0.10 0.14 -0.04 1.80 1.87 2weiA1 ARG 177 HG2 -0.08 -0.02 -0.28 -0.04 1.67 1.25 2weiA1 ARG 177 HG3 -0.08 -0.02 0.03 -0.04 1.67 1.56 2weiA1 ARG 177 HD2 -0.02 0.04 -0.02 -0.04 3.22 3.17 2weiA1 ARG 177 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.14 2weiA1 ILE 178 H -0.15 0.39 -0.24 -0.55 8.25 7.70 2weiA1 ILE 178 HA -0.11 0.05 0.44 -0.75 4.18 3.80 2weiA1 ILE 178 HB -0.23 0.09 0.16 -0.04 1.89 1.87 2weiA1 ILE 178 HG12 -0.11 -0.03 -0.02 -0.04 1.49 1.29 2weiA1 ILE 178 HG13 -0.10 0.06 0.03 -0.04 1.21 1.16 2weiA1 ILE 178 HG23 -0.18 -0.03 -0.15 -0.04 0.93 0.52 2weiA1 ILE 178 HD13 -0.31 -0.02 -0.08 -0.04 0.88 0.44 2weiA1 ILE 179 H -0.17 0.72 -0.01 -0.55 8.25 8.24 2weiA1 ILE 179 HA -0.28 -0.03 0.22 -0.75 4.18 3.34 2weiA1 ILE 179 HB -0.14 0.12 0.09 -0.04 1.89 1.92 2weiA1 ILE 179 HG12 -0.18 0.03 -0.04 -0.04 1.49 1.25 2weiA1 ILE 179 HG13 -0.72 -0.10 0.03 -0.04 1.21 0.39 2weiA1 ILE 179 HG23 -0.28 0.00 -0.12 -0.04 0.93 0.49 2weiA1 ILE 179 HD13 -0.09 0.01 -0.06 -0.04 0.88 0.70 2weiA1 LYS 180 H -0.22 0.67 -0.18 -0.55 8.42 8.13 2weiA1 LYS 180 HA -0.14 -0.02 0.44 -0.75 4.32 3.85 2weiA1 LYS 180 HB2 -0.08 0.09 0.11 -0.04 1.87 1.95 2weiA1 LYS 180 HB3 -0.08 0.10 0.07 -0.04 1.79 1.84 2weiA1 LYS 180 HG2 0.03 -0.06 -0.14 -0.04 1.46 1.25 2weiA1 LYS 180 HG3 0.10 -0.05 0.05 -0.04 1.46 1.52 2weiA1 LYS 180 HD2 0.00 0.07 -0.03 -0.04 1.69 1.69 2weiA1 LYS 180 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.59 2weiA1 LYS 180 HE2 0.05 -0.06 -0.03 -0.04 2.99 2.90 2weiA1 LYS 180 HE3 0.06 0.05 -0.02 -0.04 2.99 3.04 2weiA1 GLN 181 H -0.10 0.42 -0.30 -0.55 8.47 7.94 2weiA1 GLN 181 HA 0.03 0.01 0.44 -0.75 4.36 4.08 2weiA1 GLN 181 HB2 -0.06 0.22 0.20 -0.04 2.15 2.47 2weiA1 GLN 181 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.98 2weiA1 GLN 181 HG2 -0.01 -0.06 0.07 -0.04 2.40 2.35 2weiA1 GLN 181 HG3 -0.05 0.25 0.15 -0.04 2.39 2.70 2weiA1 GLN 181 HE21 -0.05 0.03 -0.01 -0.04 6.97 6.90 2weiA1 GLN 181 HE22 -0.07 0.33 -0.02 -0.04 7.69 7.89 2weiA1 VAL 182 H -0.10 0.41 -0.12 -0.55 8.24 7.89 2weiA1 VAL 182 HA 0.04 0.00 0.49 -0.75 4.13 3.91 2weiA1 VAL 182 HB -0.15 0.19 0.16 -0.04 2.12 2.28 2weiA1 VAL 182 HG13 0.08 -0.03 -0.10 -0.04 0.97 0.89 2weiA1 VAL 182 HG23 -0.07 0.04 -0.02 -0.04 0.95 0.86 2weiA1 PHE 183 H -0.05 0.71 -0.10 -0.55 8.34 8.34 2weiA1 PHE 183 HA 0.03 -0.06 0.33 -0.75 4.62 4.17 2weiA1 PHE 183 HB2 0.06 0.17 0.13 -0.04 3.15 3.47 2weiA1 PHE 183 HB3 0.06 -0.05 -0.02 -0.04 3.06 3.01 2weiA1 PHE 183 HD2 0.08 -0.03 -0.17 -0.04 7.28 7.11 2weiA1 PHE 183 HE2 0.12 -0.00 -0.12 -0.04 7.38 7.34 2weiA1 PHE 183 HZ 0.08 -0.01 -0.11 -0.04 7.32 7.23 2weiA1 SER 184 H 0.14 0.62 -0.16 -0.55 8.46 8.52 2weiA1 SER 184 HA 0.13 -0.00 0.39 -0.75 4.49 4.25 2weiA1 SER 184 HB2 0.14 0.10 0.12 -0.04 3.95 4.26 2weiA1 SER 184 HB3 0.19 0.08 0.14 -0.04 3.93 4.30 2weiA1 GLY 185 H 0.01 0.63 -0.11 -0.55 8.43 8.41 2weiA1 GLY 185 HA2 -0.69 -0.04 0.38 -0.51 4.01 3.15 2weiA1 GLY 185 HA3 -0.10 0.11 0.25 -0.51 4.01 3.76 2weiA1 ILE 186 H 0.06 0.70 -0.09 -0.55 8.25 8.38 2weiA1 ILE 186 HA 0.06 -0.02 0.38 -0.75 4.18 3.85 2weiA1 ILE 186 HB 0.05 0.12 0.12 -0.04 1.89 2.13 2weiA1 ILE 186 HG12 0.26 -0.13 0.01 -0.04 1.49 1.60 2weiA1 ILE 186 HG13 0.19 0.23 0.07 -0.04 1.21 1.67 2weiA1 ILE 186 HG23 -0.38 -0.04 -0.11 -0.04 0.93 0.35 2weiA1 ILE 186 HD13 0.17 -0.02 -0.13 -0.04 0.88 0.86 2weiA1 THR 187 H -0.01 0.71 -0.15 -0.55 8.28 8.28 2weiA1 THR 187 HA -0.01 -0.13 0.35 -0.75 4.39 3.84 2weiA1 THR 187 HB 0.06 0.18 0.13 -0.04 4.32 4.65 2weiA1 THR 187 HG23 0.06 -0.03 -0.10 -0.04 1.22 1.11 2weiA1 TYR 188 H 0.01 0.52 -0.19 -0.55 8.29 8.08 2weiA1 TYR 188 HA 0.03 0.02 0.46 -0.75 4.56 4.31 2weiA1 TYR 188 HB2 -0.06 0.01 0.13 -0.04 3.06 3.09 2weiA1 TYR 188 HB3 -0.39 0.11 0.18 -0.04 2.98 2.85 2weiA1 TYR 188 HD2 -0.00 -0.01 -0.07 -0.04 7.15 7.03 2weiA1 TYR 188 HE2 0.01 -0.00 -0.05 -0.04 6.85 6.77 2weiA1 MET 189 H -0.13 0.55 -0.07 -0.55 8.47 8.27 2weiA1 MET 189 HA -0.21 0.06 0.40 -0.75 4.52 4.02 2weiA1 MET 189 HB2 -0.64 0.01 0.10 -0.04 2.15 1.59 2weiA1 MET 189 HB3 -0.52 -0.04 -0.06 -0.04 2.03 1.37 2weiA1 MET 189 HG2 -0.46 0.21 0.04 -0.04 2.63 2.37 2weiA1 MET 189 HG3 -1.87 -0.10 -0.08 -0.04 2.56 0.46 2weiA1 MET 189 HE3 -0.21 -0.01 -0.09 -0.04 2.10 1.75 2weiA1 HIS 190 H 0.02 0.66 -0.07 -0.55 8.41 8.47 2weiA1 HIS 190 HA 0.05 0.02 0.50 -0.75 4.63 4.45 2weiA1 HIS 190 HB2 0.04 0.11 0.17 -0.04 3.26 3.54 2weiA1 HIS 190 HB3 0.04 -0.09 0.05 -0.04 3.20 3.15 2weiA1 HIS 190 HD2 0.25 0.36 0.05 -0.04 6.97 7.58 2weiA1 HIS 190 HE1 0.12 -0.01 0.04 -0.04 7.75 7.86 2weiA1 LYS 191 H 0.00 0.51 -0.21 -0.55 8.42 8.17 2weiA1 LYS 191 HA -0.08 -0.02 0.53 -0.75 4.32 3.99 2weiA1 LYS 191 HB2 -0.07 -0.02 0.16 -0.04 1.87 1.90 2weiA1 LYS 191 HB3 -0.23 0.24 0.18 -0.04 1.79 1.94 2weiA1 LYS 191 HG2 -0.43 0.02 -0.06 -0.04 1.46 0.95 2weiA1 LYS 191 HG3 -0.15 -0.06 0.12 -0.04 1.46 1.32 2weiA1 LYS 191 HD2 -0.07 -0.04 0.02 -0.04 1.69 1.56 2weiA1 LYS 191 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.59 2weiA1 LYS 191 HE2 0.04 -0.00 0.03 -0.04 2.99 3.02 2weiA1 LYS 191 HE3 -0.18 0.05 0.00 -0.04 2.99 2.82 2weiA1 HIS 192 H -0.05 0.34 -0.35 -0.55 8.41 7.80 2weiA1 HIS 192 HA -0.08 0.14 0.81 -0.75 4.63 4.75 2weiA1 HIS 192 HB2 -0.20 0.06 0.13 -0.04 3.26 3.22 2weiA1 HIS 192 HB3 -0.10 -0.03 0.16 -0.04 3.20 3.18 2weiA1 HIS 192 HD2 -0.08 -0.01 0.01 -0.04 6.97 6.84 2weiA1 HIS 192 HE1 -0.50 -0.03 -0.01 -0.04 7.75 7.16 2weiA1 ASN 193 H -0.00 0.46 -0.40 -0.55 8.53 8.04 2weiA1 ASN 193 HA 0.01 -0.01 0.30 -0.75 4.76 4.31 2weiA1 ASN 193 HB2 0.01 0.13 -0.03 -0.04 2.88 2.95 2weiA1 ASN 193 HB3 -0.00 -0.10 0.20 -0.04 2.79 2.84 2weiA1 ASN 193 HD21 -0.04 -0.01 -0.04 -0.04 7.03 6.90 2weiA1 ASN 193 HD22 -0.02 0.03 -0.15 -0.04 7.74 7.56 2weiA1 ILE 194 H 0.11 0.51 -0.22 -0.55 8.25 8.10 2weiA1 ILE 194 HA 0.12 0.18 0.91 -0.75 4.18 4.63 2weiA1 ILE 194 HB 0.07 -0.07 -0.09 -0.04 1.89 1.76 2weiA1 ILE 194 HG12 0.04 0.10 -0.22 -0.04 1.49 1.38 2weiA1 ILE 194 HG13 -0.00 -0.02 -0.08 -0.04 1.21 1.07 2weiA1 ILE 194 HG23 0.23 -0.00 -0.23 -0.04 0.93 0.88 2weiA1 ILE 194 HD13 0.04 0.02 -0.12 -0.04 0.88 0.78 2weiA1 VAL 195 H 0.20 0.27 0.08 -0.55 8.24 8.24 2weiA1 VAL 195 HA 0.38 0.13 0.75 -0.75 4.13 4.64 2weiA1 VAL 195 HB 0.23 0.07 -0.09 -0.04 2.12 2.28 2weiA1 VAL 195 HG13 0.16 -0.02 -0.21 -0.04 0.97 0.85 2weiA1 VAL 195 HG23 0.12 0.02 -0.29 -0.04 0.95 0.76 2weiA1 HIS 196 H 0.03 0.12 0.09 -0.55 8.41 8.10 2weiA1 HIS 196 HA -0.26 0.06 0.77 -0.75 4.63 4.45 2weiA1 HIS 196 HB2 -1.71 0.10 0.05 -0.04 3.26 1.65 2weiA1 HIS 196 HB3 -0.42 -0.08 0.10 -0.04 3.20 2.75 2weiA1 HIS 196 HD2 -0.56 0.03 -0.12 -0.04 6.97 6.28 2weiA1 HIS 196 HE1 -0.06 0.07 -0.17 -0.04 7.75 7.55 2weiA1 ARG 197 H 0.01 0.07 -0.02 -0.55 8.46 7.97 2weiA1 ARG 197 HA -0.08 -0.00 0.28 -0.75 4.34 3.79 2weiA1 ARG 197 HB2 -0.29 -0.03 -0.36 -0.04 1.90 1.18 2weiA1 ARG 197 HB3 -0.14 0.15 0.19 -0.04 1.80 1.96 2weiA1 ARG 197 HG2 -0.22 -0.01 0.07 -0.04 1.67 1.47 2weiA1 ARG 197 HG3 -0.58 -0.06 -0.02 -0.04 1.67 0.97 2weiA1 ARG 197 HD2 -0.39 0.02 -0.04 -0.04 3.22 2.77 2weiA1 ARG 197 HD3 -0.74 0.03 -0.09 -0.04 3.22 2.38 2weiA1 ASP 198 H 0.41 0.13 -0.89 -0.55 8.40 7.50 2weiA1 ASP 198 HA -0.01 0.26 0.60 -0.75 4.63 4.73 2weiA1 ASP 198 HB2 0.25 0.03 -0.01 -0.04 2.71 2.94 2weiA1 ASP 198 HB3 0.03 -0.04 0.08 -0.04 2.70 2.73 2weiA1 LEU 199 H -0.23 0.04 -0.31 -0.55 8.37 7.32 2weiA1 LEU 199 HA -0.69 0.08 0.43 -0.75 4.35 3.42 2weiA1 LEU 199 HB2 -0.46 -0.12 0.04 -0.04 1.64 1.06 2weiA1 LEU 199 HB3 -0.15 0.03 0.04 -0.04 1.64 1.52 2weiA1 LEU 199 HG -0.16 0.05 -0.28 -0.04 1.64 1.20 2weiA1 LEU 199 HD13 -0.23 -0.00 -0.03 -0.04 0.93 0.63 2weiA1 LEU 199 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.75 2weiA1 LYS 200 H -0.28 0.29 0.22 -0.55 8.42 8.10 2weiA1 LYS 200 HA -0.73 0.21 0.52 -0.75 4.32 3.56 2weiA1 LYS 200 HB2 -0.65 0.01 0.06 -0.04 1.87 1.26 2weiA1 LYS 200 HB3 -0.28 0.20 -0.22 -0.04 1.79 1.44 2weiA1 LYS 200 HG2 -0.18 0.18 -0.09 -0.04 1.46 1.33 2weiA1 LYS 200 HG3 -0.18 -0.34 -0.20 -0.04 1.46 0.70 2weiA1 LYS 200 HD2 -0.07 -0.02 -0.12 -0.04 1.69 1.44 2weiA1 LYS 200 HD3 -0.05 0.09 -0.13 -0.04 1.68 1.55 2weiA1 LYS 200 HE2 -0.09 0.12 -0.07 -0.04 2.99 2.92 2weiA1 LYS 200 HE3 -0.09 -0.10 -0.14 -0.04 2.99 2.62 2weiA1 PRO 201 HA -0.09 0.13 0.35 -0.51 4.44 4.32 2weiA1 PRO 201 HB2 0.16 -0.03 -0.01 -0.04 2.28 2.36 2weiA1 PRO 201 HB3 0.09 0.05 -0.07 -0.04 2.02 2.05 2weiA1 PRO 201 HG2 0.19 0.12 0.01 -0.04 2.03 2.32 2weiA1 PRO 201 HG3 -0.03 0.10 0.01 -0.04 2.03 2.06 2weiA1 PRO 201 HD2 -0.71 0.13 0.15 -0.04 3.68 3.21 2weiA1 PRO 201 HD3 -1.28 0.22 0.16 -0.04 3.65 2.71 2weiA1 GLU 202 H -0.12 0.18 -0.25 -0.55 8.60 7.86 2weiA1 GLU 202 HA 0.02 0.01 0.57 -0.75 4.29 4.14 2weiA1 GLU 202 HB2 -0.07 0.03 -0.04 -0.04 2.09 1.97 2weiA1 GLU 202 HB3 -0.03 0.04 0.03 -0.04 1.99 1.99 2weiA1 GLU 202 HG2 -0.04 0.04 -0.02 -0.04 2.34 2.28 2weiA1 GLU 202 HG3 0.02 -0.05 0.00 -0.04 2.34 2.27 2weiA1 ASN 203 H -0.10 0.37 -0.33 -0.55 8.53 7.92 2weiA1 ASN 203 HA 0.01 0.15 0.77 -0.75 4.76 4.94 2weiA1 ASN 203 HB2 -0.14 -0.03 0.17 -0.04 2.88 2.84 2weiA1 ASN 203 HB3 0.03 0.09 0.24 -0.04 2.79 3.12 2weiA1 ASN 203 HD21 -0.01 -0.10 -0.04 -0.04 7.03 6.85 2weiA1 ASN 203 HD22 -0.04 0.29 0.02 -0.04 7.74 7.97 2weiA1 ILE 204 H -0.03 0.36 -0.35 -0.55 8.25 7.69 2weiA1 ILE 204 HA -0.00 0.19 0.76 -0.75 4.18 4.37 2weiA1 ILE 204 HB -0.05 -0.05 0.19 -0.04 1.89 1.95 2weiA1 ILE 204 HG12 -0.03 0.05 -0.08 -0.04 1.49 1.39 2weiA1 ILE 204 HG13 -0.08 -0.01 -0.36 -0.04 1.21 0.71 2weiA1 ILE 204 HG23 -0.05 0.01 -0.16 -0.04 0.93 0.69 2weiA1 ILE 204 HD13 -0.07 -0.02 -0.14 -0.04 0.88 0.61 2weiA1 LEU 205 H -0.02 0.77 0.19 -0.55 8.37 8.76 2weiA1 LEU 205 HA 0.00 0.14 0.90 -0.75 4.35 4.64 2weiA1 LEU 205 HB2 0.02 0.07 0.00 -0.04 1.64 1.69 2weiA1 LEU 205 HB3 0.01 0.06 -0.16 -0.04 1.64 1.52 2weiA1 LEU 205 HG 0.08 0.01 -0.20 -0.04 1.64 1.48 2weiA1 LEU 205 HD13 0.05 -0.01 -0.35 -0.04 0.93 0.58 2weiA1 LEU 205 HD23 0.22 -0.01 -0.12 -0.04 0.89 0.95 2weiA1 LEU 206 H -0.01 0.75 0.12 -0.55 8.37 8.67 2weiA1 LEU 206 HA -0.08 0.16 0.79 -0.75 4.35 4.47 2weiA1 LEU 206 HB2 0.00 0.06 -0.12 -0.04 1.64 1.54 2weiA1 LEU 206 HB3 -0.01 0.09 -0.01 -0.04 1.64 1.66 2weiA1 LEU 206 HG -0.02 0.02 -0.12 -0.04 1.64 1.48 2weiA1 LEU 206 HD13 -0.01 -0.03 -0.41 -0.04 0.93 0.45 2weiA1 LEU 206 HD23 0.02 0.04 -0.07 -0.04 0.89 0.83 2weiA1 GLU 207 H -0.13 0.70 0.19 -0.55 8.60 8.81 2weiA1 GLU 207 HA -0.30 0.01 0.29 -0.75 4.29 3.53 2weiA1 GLU 207 HB2 -0.18 0.13 0.05 -0.04 2.09 2.05 2weiA1 GLU 207 HB3 -0.05 -0.09 0.13 -0.04 1.99 1.95 2weiA1 GLU 207 HG2 0.07 -0.04 -0.13 -0.04 2.34 2.20 2weiA1 GLU 207 HG3 0.11 0.01 0.02 -0.04 2.34 2.44 2weiA1 SER 208 H -0.01 0.23 -0.14 -0.55 8.46 8.00 2weiA1 SER 208 HA 0.05 0.05 0.61 -0.75 4.49 4.45 2weiA1 SER 208 HB2 0.03 -0.05 0.14 -0.04 3.95 4.02 2weiA1 SER 208 HB3 0.04 0.13 -0.15 -0.04 3.93 3.91 2weiA1 LYS 209 H 0.02 0.15 0.04 -0.55 8.42 8.08 2weiA1 LYS 209 HA 0.01 0.22 0.70 -0.75 4.32 4.50 2weiA1 LYS 209 HB2 0.02 -0.04 0.05 -0.04 1.87 1.86 2weiA1 LYS 209 HB3 0.01 0.01 0.10 -0.04 1.79 1.87 2weiA1 LYS 209 HG2 0.02 0.00 0.03 -0.04 1.46 1.47 2weiA1 LYS 209 HG3 0.02 0.00 -0.13 -0.04 1.46 1.31 2weiA1 LYS 209 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2weiA1 LYS 209 HD3 0.02 0.04 0.02 -0.04 1.68 1.71 2weiA1 LYS 209 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 2weiA1 LYS 209 HE3 0.02 -0.05 0.00 -0.04 2.99 2.92 2weiA1 GLU 210 H 0.01 -0.07 -0.26 -0.55 8.60 7.73 2weiA1 GLU 210 HA 0.01 0.04 0.36 -0.75 4.29 3.94 2weiA1 GLU 210 HB2 0.01 -0.06 -0.08 -0.04 2.09 1.92 2weiA1 GLU 210 HB3 0.00 0.13 -0.07 -0.04 1.99 2.01 2weiA1 GLU 210 HG2 0.01 0.03 0.01 -0.04 2.34 2.34 2weiA1 GLU 210 HG3 0.01 -0.11 0.01 -0.04 2.34 2.22 2weiA1 LYS 211 H 0.00 0.08 0.13 -0.55 8.42 8.07 2weiA1 LYS 211 HA 0.00 0.05 0.41 -0.75 4.32 4.02 2weiA1 LYS 211 HB2 -0.00 0.01 0.14 -0.04 1.87 1.98 2weiA1 LYS 211 HB3 0.00 -0.01 0.08 -0.04 1.79 1.82 2weiA1 LYS 211 HG2 0.01 0.03 -0.12 -0.04 1.46 1.34 2weiA1 LYS 211 HG3 0.00 0.00 0.06 -0.04 1.46 1.48 2weiA1 LYS 211 HD2 -0.00 0.00 0.02 -0.04 1.69 1.66 2weiA1 LYS 211 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2weiA1 LYS 211 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2weiA1 LYS 211 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 2weiA1 ASP 212 H 0.01 0.11 0.16 -0.55 8.40 8.13 2weiA1 ASP 212 HA 0.01 0.03 0.31 -0.75 4.63 4.22 2weiA1 ASP 212 HB2 0.01 0.13 -0.18 -0.04 2.71 2.62 2weiA1 ASP 212 HB3 0.01 0.01 0.14 -0.04 2.70 2.81 2weiA1 CYS 213 H -0.00 0.15 -0.22 -0.55 8.50 7.88 2weiA1 CYS 213 HA -0.01 0.07 0.37 -0.75 4.58 4.25 2weiA1 CYS 213 HB2 -0.02 -0.10 0.10 -0.04 2.97 2.92 2weiA1 CYS 213 HB3 -0.00 0.04 -0.06 -0.04 2.97 2.90 2weiA1 ASP 214 H -0.03 0.06 0.15 -0.55 8.40 8.03 2weiA1 ASP 214 HA -0.04 0.10 0.56 -0.75 4.63 4.49 2weiA1 ASP 214 HB2 -0.05 -0.08 0.12 -0.04 2.71 2.67 2weiA1 ASP 214 HB3 -0.05 0.21 0.07 -0.04 2.70 2.89 2weiA1 ILE 215 H -0.05 0.11 0.19 -0.55 8.25 7.95 2weiA1 ILE 215 HA -0.10 0.23 0.97 -0.75 4.18 4.52 2weiA1 ILE 215 HB -0.06 -0.04 -0.04 -0.04 1.89 1.71 2weiA1 ILE 215 HG12 -0.06 0.03 -0.01 -0.04 1.49 1.40 2weiA1 ILE 215 HG13 -0.05 -0.03 0.10 -0.04 1.21 1.19 2weiA1 ILE 215 HG23 -0.06 0.01 -0.10 -0.04 0.93 0.73 2weiA1 ILE 215 HD13 -0.02 -0.02 -0.38 -0.04 0.88 0.42 2weiA1 LYS 216 H -0.12 0.61 0.22 -0.55 8.42 8.57 2weiA1 LYS 216 HA -0.04 0.17 0.65 -0.75 4.32 4.35 2weiA1 LYS 216 HB2 -0.46 -0.08 -0.08 -0.04 1.87 1.21 2weiA1 LYS 216 HB3 -0.12 -0.02 -0.28 -0.04 1.79 1.33 2weiA1 LYS 216 HG2 -0.32 -0.04 -0.72 -0.04 1.46 0.33 2weiA1 LYS 216 HG3 -1.09 -0.06 -0.24 -0.04 1.46 0.03 2weiA1 LYS 216 HD2 -0.00 -0.07 -0.28 -0.04 1.69 1.30 2weiA1 LYS 216 HD3 -0.06 0.16 -0.17 -0.04 1.68 1.57 2weiA1 LYS 216 HE2 -0.09 -0.07 -0.11 -0.04 2.99 2.68 2weiA1 LYS 216 HE3 -0.02 -0.10 -0.09 -0.04 2.99 2.75 2weiA1 ILE 217 H 0.07 0.76 0.23 -0.55 8.25 8.76 2weiA1 ILE 217 HA 0.08 0.18 0.79 -0.75 4.18 4.48 2weiA1 ILE 217 HB 0.26 -0.02 0.21 -0.04 1.89 2.30 2weiA1 ILE 217 HG12 0.07 -0.04 0.04 -0.04 1.49 1.52 2weiA1 ILE 217 HG13 0.08 0.12 0.11 -0.04 1.21 1.48 2weiA1 ILE 217 HG23 0.27 0.01 -0.02 -0.04 0.93 1.14 2weiA1 ILE 217 HD13 0.21 -0.03 0.03 -0.04 0.88 1.05 2weiA1 ILE 218 H 0.13 0.67 0.36 -0.55 8.25 8.87 2weiA1 ILE 218 HA 0.16 0.13 0.82 -0.75 4.18 4.54 2weiA1 ILE 218 HB 0.12 -0.03 0.04 -0.04 1.89 1.98 2weiA1 ILE 218 HG12 0.08 0.01 -0.06 -0.04 1.49 1.48 2weiA1 ILE 218 HG13 0.11 -0.03 -0.04 -0.04 1.21 1.20 2weiA1 ILE 218 HG23 0.19 0.04 -0.19 -0.04 0.93 0.93 2weiA1 ILE 218 HD13 0.06 0.02 -0.03 -0.04 0.88 0.89 2weiA1 ASP 219 H 0.13 0.20 0.08 -0.55 8.40 8.26 2weiA1 ASP 219 HA 0.12 0.07 0.21 -0.75 4.63 4.27 2weiA1 ASP 219 HB2 0.18 0.22 -0.24 -0.04 2.71 2.83 2weiA1 ASP 219 HB3 0.17 -0.06 0.12 -0.04 2.70 2.89 2weiA1 PHE 220 H 0.20 0.14 -0.43 -0.55 8.34 7.70 2weiA1 PHE 220 HA -0.60 -0.04 0.29 -0.75 4.62 3.52 2weiA1 PHE 220 HB2 0.12 0.03 -0.12 -0.04 3.15 3.14 2weiA1 PHE 220 HB3 0.04 0.08 0.04 -0.04 3.06 3.18 2weiA1 PHE 220 HD2 0.09 0.07 -0.33 -0.04 7.28 7.07 2weiA1 PHE 220 HE2 0.12 0.06 -0.31 -0.04 7.38 7.21 2weiA1 PHE 220 HZ 0.04 0.00 0.01 -0.04 7.32 7.33 2weiA1 GLY 221 H -0.16 0.16 0.30 -0.55 8.43 8.19 2weiA1 GLY 221 HA2 0.09 0.09 0.35 -0.51 4.01 4.03 2weiA1 GLY 221 HA3 0.10 0.23 0.69 -0.51 4.01 4.51 2weiA1 LEU 222 H -0.02 0.47 -0.15 -0.55 8.37 8.12 2weiA1 LEU 222 HA -0.05 0.15 0.61 -0.75 4.35 4.30 2weiA1 LEU 222 HB2 0.20 0.09 0.05 -0.04 1.64 1.94 2weiA1 LEU 222 HB3 0.12 -0.01 0.04 -0.04 1.64 1.75 2weiA1 LEU 222 HG 0.07 0.00 -0.28 -0.04 1.64 1.39 2weiA1 LEU 222 HD13 0.12 -0.01 -0.09 -0.04 0.93 0.92 2weiA1 LEU 222 HD23 0.09 0.02 -0.16 -0.04 0.89 0.80 2weiA1 SER 223 H -0.03 0.13 -0.11 -0.55 8.46 7.91 2weiA1 SER 223 HA 0.01 0.18 0.38 -0.75 4.49 4.30 2weiA1 SER 223 HB2 0.03 0.01 0.09 -0.04 3.95 4.04 2weiA1 SER 223 HB3 0.09 -0.02 0.14 -0.04 3.93 4.11 2weiA1 THR 224 H -0.08 0.16 -0.31 -0.55 8.28 7.50 2weiA1 THR 224 HA -0.05 0.10 0.52 -0.75 4.39 4.21 2weiA1 THR 224 HB -0.06 -0.01 0.05 -0.04 4.32 4.26 2weiA1 THR 224 HG23 0.04 -0.01 0.01 -0.04 1.22 1.22 2weiA1 CYS 225 H -0.32 0.28 -0.40 -0.55 8.50 7.50 2weiA1 CYS 225 HA -0.45 0.09 0.67 -0.75 4.58 4.14 2weiA1 CYS 225 HB2 -1.04 0.15 0.08 -0.04 2.97 2.13 2weiA1 CYS 225 HB3 -1.49 -0.07 -0.00 -0.04 2.97 1.36 2weiA1 PHE 226 H -0.47 0.35 0.11 -0.55 8.34 7.78 2weiA1 PHE 226 HA -0.23 0.22 1.07 -0.75 4.62 4.93 2weiA1 PHE 226 HB2 -1.64 -0.06 -0.06 -0.04 3.15 1.36 2weiA1 PHE 226 HB3 -0.51 0.10 -0.08 -0.04 3.06 2.53 2weiA1 PHE 226 HD2 -0.36 0.07 -0.15 -0.04 7.28 6.79 2weiA1 PHE 226 HE2 -0.30 -0.02 -0.09 -0.04 7.38 6.93 2weiA1 PHE 226 HZ -0.66 -0.03 -0.10 -0.04 7.32 6.49 2weiA1 GLN 227 H 0.09 0.75 0.26 -0.55 8.47 9.01 2weiA1 GLN 227 HA 0.15 0.08 0.78 -0.75 4.36 4.62 2weiA1 GLN 227 HB2 0.07 -0.07 0.08 -0.04 2.15 2.19 2weiA1 GLN 227 HB3 0.04 0.01 -0.02 -0.04 2.02 2.01 2weiA1 GLN 227 HG2 0.09 0.12 0.12 -0.04 2.40 2.68 2weiA1 GLN 227 HG3 0.08 0.06 -0.12 -0.04 2.39 2.36 2weiA1 GLN 227 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 2weiA1 GLN 227 HE22 0.05 0.00 0.05 -0.04 7.69 7.75 2weiA1 GLN 228 H 0.18 0.09 0.11 -0.55 8.47 8.30 2weiA1 GLN 228 HA 0.21 -0.09 0.26 -0.75 4.36 3.99 2weiA1 GLN 228 HB2 0.05 0.09 0.02 -0.04 2.15 2.27 2weiA1 GLN 228 HB3 -0.00 -0.10 0.09 -0.04 2.02 1.97 2weiA1 GLN 228 HG2 0.12 0.04 0.09 -0.04 2.40 2.61 2weiA1 GLN 228 HG3 0.02 0.02 0.02 -0.04 2.39 2.41 2weiA1 GLN 228 HE21 -0.13 -0.02 -0.04 -0.04 6.97 6.74 2weiA1 GLN 228 HE22 0.09 0.07 -0.02 -0.04 7.69 7.80 2weiA1 ASN 229 H 0.02 -0.12 0.11 -0.55 8.53 8.00 2weiA1 ASN 229 HA 0.04 0.09 0.38 -0.75 4.76 4.51 2weiA1 ASN 229 HB2 -0.01 -0.12 -0.18 -0.04 2.88 2.52 2weiA1 ASN 229 HB3 0.00 0.13 -0.20 -0.04 2.79 2.68 2weiA1 ASN 229 HD21 -0.04 0.47 0.06 -0.04 7.03 7.47 2weiA1 ASN 229 HD22 -0.04 -0.15 0.00 -0.04 7.74 7.51 2weiA1 THR 230 H 0.02 0.10 0.09 -0.55 8.28 7.94 2weiA1 THR 230 HA 0.02 0.14 0.48 -0.75 4.39 4.27 2weiA1 LYS 231 H 0.01 0.08 -0.06 -0.55 8.42 7.89 2weiA1 LYS 231 HA 0.00 0.15 0.76 -0.75 4.32 4.48 2weiA1 LYS 231 HB2 0.00 -0.04 0.12 -0.04 1.87 1.91 2weiA1 LYS 231 HB3 0.00 0.07 -0.01 -0.04 1.79 1.81 2weiA1 MET 232 H -0.01 0.22 -0.04 -0.55 8.47 8.10 2weiA1 MET 232 HA -0.02 0.10 0.60 -0.75 4.52 4.45 2weiA1 MET 232 HB2 -0.02 -0.02 0.01 -0.04 2.15 2.08 2weiA1 MET 232 HB3 -0.03 -0.15 -0.07 -0.04 2.03 1.74 2weiA1 MET 232 HG2 -0.03 -0.13 -0.05 -0.04 2.63 2.38 2weiA1 MET 232 HG3 -0.01 0.35 -0.19 -0.04 2.56 2.68 2weiA1 MET 232 HE3 -0.05 -0.02 -0.05 -0.04 2.10 1.94 2weiA1 LYS 233 H -0.03 0.13 0.06 -0.55 8.42 8.03 2weiA1 LYS 233 HA -0.01 0.19 0.51 -0.75 4.32 4.26 2weiA1 LYS 233 HB2 -0.00 0.04 0.07 -0.04 1.87 1.94 2weiA1 LYS 233 HB3 -0.01 0.03 0.05 -0.04 1.79 1.81 2weiA1 LYS 233 HG2 -0.03 -0.12 -0.01 -0.04 1.46 1.26 2weiA1 LYS 233 HG3 -0.02 0.01 -0.19 -0.04 1.46 1.22 2weiA1 LYS 233 HD2 -0.02 0.07 -0.03 -0.04 1.69 1.67 2weiA1 LYS 233 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 2weiA1 LYS 233 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2weiA1 LYS 233 HE3 0.00 -0.04 0.04 -0.04 2.99 2.95 2weiA1 ASP 234 H -0.02 0.05 -0.21 -0.55 8.40 7.66 2weiA1 ASP 234 HA -0.01 0.15 0.44 -0.75 4.63 4.45 2weiA1 ASP 234 HB2 -0.02 0.17 -0.15 -0.04 2.71 2.67 2weiA1 ASP 234 HB3 -0.03 -0.02 0.08 -0.04 2.70 2.69 2weiA1 ARG 235 H -0.02 0.28 -0.09 -0.55 8.46 8.08 2weiA1 ARG 235 HA -0.03 0.10 0.39 -0.75 4.34 4.05 2weiA1 ARG 235 HB2 -0.02 0.05 0.07 -0.04 1.90 1.96 2weiA1 ARG 235 HB3 -0.02 -0.02 0.07 -0.04 1.80 1.79 2weiA1 ARG 235 HG2 -0.03 -0.03 -0.19 -0.04 1.67 1.38 2weiA1 ARG 235 HG3 -0.02 0.04 0.01 -0.04 1.67 1.66 2weiA1 ARG 235 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 2weiA1 ARG 235 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 2weiA1 ILE 236 H -0.03 0.14 -0.08 -0.55 8.25 7.72 2weiA1 ILE 236 HA -0.10 0.06 0.45 -0.75 4.18 3.83 2weiA1 ILE 236 HB -0.03 0.02 0.00 -0.04 1.89 1.84 2weiA1 ILE 236 HG12 -0.04 -0.15 0.05 -0.04 1.49 1.31 2weiA1 ILE 236 HG13 -0.03 -0.03 0.05 -0.04 1.21 1.16 2weiA1 ILE 236 HG23 -0.13 0.03 -0.26 -0.04 0.93 0.53 2weiA1 ILE 236 HD13 -0.00 0.04 0.02 -0.04 0.88 0.90 2weiA1 GLY 237 H -0.03 0.03 -0.40 -0.55 8.43 7.49 2weiA1 GLY 237 HA2 0.12 0.08 0.32 -0.51 4.01 4.02 2weiA1 GLY 237 HA3 0.03 0.04 0.24 -0.51 4.01 3.81 2weiA1 THR 238 H -0.02 0.26 -0.51 -0.55 8.28 7.46 2weiA1 THR 238 HA 0.16 0.07 0.47 -0.75 4.39 4.33 2weiA1 THR 238 HB 0.02 -0.01 0.02 -0.04 4.32 4.31 2weiA1 THR 238 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.17 2weiA1 ALA 239 H -0.13 0.32 -0.14 -0.55 8.40 7.90 2weiA1 ALA 239 HA -0.07 0.04 0.41 -0.75 4.34 3.97 2weiA1 ALA 239 HB3 -0.20 0.02 0.05 -0.04 1.41 1.24 2weiA1 TYR 240 H -0.26 0.21 -0.39 -0.55 8.29 7.30 2weiA1 TYR 240 HA -0.12 0.13 0.38 -0.75 4.56 4.19 2weiA1 TYR 240 HB2 -1.08 0.03 0.04 -0.04 3.06 2.01 2weiA1 TYR 240 HB3 -0.63 -0.02 0.03 -0.04 2.98 2.32 2weiA1 TYR 240 HD2 -0.07 0.25 0.12 -0.04 7.15 7.40 2weiA1 TYR 240 HE2 0.01 -0.10 0.01 -0.04 6.85 6.73 2weiA1 TYR 241 H 0.09 0.27 -0.40 -0.55 8.29 7.70 2weiA1 TYR 241 HA 0.21 0.14 0.51 -0.75 4.56 4.66 2weiA1 TYR 241 HB2 0.06 0.04 0.02 -0.04 3.06 3.13 2weiA1 TYR 241 HB3 0.08 0.03 0.14 -0.04 2.98 3.19 2weiA1 TYR 241 HD2 0.08 0.07 -0.00 -0.04 7.15 7.25 2weiA1 TYR 241 HE2 0.08 0.06 -0.04 -0.04 6.85 6.90 2weiA1 ILE 242 H 0.09 0.18 -0.11 -0.55 8.25 7.86 2weiA1 ILE 242 HA 0.04 0.02 0.43 -0.75 4.18 3.92 2weiA1 ILE 242 HB -0.01 0.05 0.12 -0.04 1.89 2.01 2weiA1 ILE 242 HG12 -0.09 0.00 0.05 -0.04 1.49 1.41 2weiA1 ILE 242 HG13 -0.03 0.05 0.04 -0.04 1.21 1.23 2weiA1 ILE 242 HG23 -0.13 0.03 -0.23 -0.04 0.93 0.56 2weiA1 ILE 242 HD13 -0.06 -0.00 -0.08 -0.04 0.88 0.70 2weiA1 ALA 243 H -0.15 0.04 0.24 -0.55 8.40 7.98 2weiA1 ALA 243 HA -1.62 0.29 0.59 -0.75 4.34 2.84 2weiA1 ALA 243 HB3 -0.39 -0.00 0.21 -0.04 1.41 1.19 2weiA1 PRO 244 HA -0.38 0.07 0.31 -0.51 4.44 3.93 2weiA1 PRO 244 HB2 -0.73 -0.00 0.00 -0.04 2.28 1.51 2weiA1 PRO 244 HB3 -0.30 0.15 0.04 -0.04 2.02 1.87 2weiA1 PRO 244 HG2 -1.13 0.10 0.10 -0.04 2.03 1.06 2weiA1 PRO 244 HG3 -0.75 0.28 0.10 -0.04 2.03 1.61 2weiA1 PRO 244 HD2 -1.79 0.06 0.22 -0.04 3.68 2.13 2weiA1 PRO 244 HD3 -2.77 0.22 0.23 -0.04 3.65 1.29 2weiA1 GLU 245 H -0.50 0.17 -0.13 -0.55 8.60 7.59 2weiA1 GLU 245 HA -0.20 0.14 0.52 -0.75 4.29 3.99 2weiA1 GLU 245 HB2 -0.13 0.21 0.13 -0.04 2.09 2.27 2weiA1 GLU 245 HB3 -0.26 0.05 0.13 -0.04 1.99 1.87 2weiA1 GLU 245 HG2 -0.11 -0.08 -0.20 -0.04 2.34 1.91 2weiA1 GLU 245 HG3 -0.10 -0.00 0.06 -0.04 2.34 2.26 2weiA1 VAL 246 H -0.22 0.17 -0.35 -0.55 8.24 7.29 2weiA1 VAL 246 HA -0.01 -0.01 0.45 -0.75 4.13 3.80 2weiA1 VAL 246 HB -0.15 0.20 0.14 -0.04 2.12 2.26 2weiA1 VAL 246 HG13 -0.12 0.02 -0.08 -0.04 0.97 0.75 2weiA1 VAL 246 HG23 -0.09 -0.03 0.07 -0.04 0.95 0.85 2weiA1 LEU 247 H -0.17 0.42 -0.15 -0.55 8.37 7.93 2weiA1 LEU 247 HA -0.07 0.00 0.34 -0.75 4.35 3.86 2weiA1 LEU 247 HB2 -0.14 0.23 0.11 -0.04 1.64 1.80 2weiA1 LEU 247 HB3 -0.09 -0.05 0.03 -0.04 1.64 1.50 2weiA1 LEU 247 HG -0.17 0.09 -0.08 -0.04 1.64 1.44 2weiA1 LEU 247 HD13 -0.15 0.00 -0.05 -0.04 0.93 0.69 2weiA1 LEU 247 HD23 -0.08 -0.03 -0.04 -0.04 0.89 0.70 2weiA1 ARG 248 H -0.10 0.22 -0.46 -0.55 8.46 7.56 2weiA1 ARG 248 HA -0.04 0.08 0.50 -0.75 4.34 4.13 2weiA1 ARG 248 HB2 -0.08 0.05 0.10 -0.04 1.90 1.93 2weiA1 ARG 248 HB3 -0.04 -0.05 0.11 -0.04 1.80 1.78 2weiA1 ARG 248 HG2 -0.05 -0.02 -0.02 -0.04 1.67 1.53 2weiA1 ARG 248 HG3 -0.10 0.21 0.02 -0.04 1.67 1.76 2weiA1 ARG 248 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.14 2weiA1 ARG 248 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.18 2weiA1 GLY 249 H -0.03 0.36 -0.40 -0.55 8.43 7.82 2weiA1 GLY 249 HA2 0.03 0.01 0.27 -0.51 4.01 3.81 2weiA1 GLY 249 HA3 0.00 0.08 0.48 -0.51 4.01 4.06 2weiA1 THR 250 H -0.00 0.49 -0.07 -0.55 8.28 8.14 2weiA1 THR 250 HA -0.05 0.16 0.90 -0.75 4.39 4.65 2weiA1 THR 250 HB -0.06 -0.05 0.02 -0.04 4.32 4.18 2weiA1 THR 250 HG23 -0.04 0.03 -0.20 -0.04 1.22 0.97 2weiA1 TYR 251 H -0.16 0.24 0.07 -0.55 8.29 7.89 2weiA1 TYR 251 HA -0.08 0.10 0.70 -0.75 4.56 4.53 2weiA1 TYR 251 HB2 -0.06 -0.06 0.06 -0.04 3.06 2.96 2weiA1 TYR 251 HB3 -0.07 0.01 -0.11 -0.04 2.98 2.77 2weiA1 TYR 251 HD2 -0.03 0.02 -0.19 -0.04 7.15 6.91 2weiA1 TYR 251 HE2 -0.02 0.01 -0.12 -0.04 6.85 6.68 2weiA1 ASP 252 H 0.06 0.10 0.18 -0.55 8.40 8.19 2weiA1 ASP 252 HA -0.12 0.23 0.35 -0.75 4.63 4.34 2weiA1 ASP 252 HB2 -0.08 -0.01 0.20 -0.04 2.71 2.78 2weiA1 ASP 252 HB3 -0.11 0.18 0.01 -0.04 2.70 2.74 2weiA1 GLU 253 H -0.08 0.27 0.12 -0.55 8.60 8.36 2weiA1 GLU 253 HA -0.08 0.02 0.36 -0.75 4.29 3.84 2weiA1 GLU 253 HB2 -1.50 0.03 0.12 -0.04 2.09 0.69 2weiA1 GLU 253 HB3 -0.33 0.10 0.09 -0.04 1.99 1.81 2weiA1 GLU 253 HG2 -0.15 0.01 -0.18 -0.04 2.34 1.97 2weiA1 GLU 253 HG3 -0.27 0.05 0.01 -0.04 2.34 2.09 2weiA1 LYS 254 H -0.01 0.12 -0.29 -0.55 8.42 7.68 2weiA1 LYS 254 HA 0.10 0.07 0.40 -0.75 4.32 4.13 2weiA1 LYS 254 HB2 0.02 -0.07 0.03 -0.04 1.87 1.81 2weiA1 LYS 254 HB3 0.07 0.13 0.09 -0.04 1.79 2.04 2weiA1 LYS 254 HG2 0.01 -0.16 0.01 -0.04 1.46 1.27 2weiA1 LYS 254 HG3 0.02 0.21 -0.03 -0.04 1.46 1.62 2weiA1 LYS 254 HD2 0.07 0.17 -0.07 -0.04 1.69 1.82 2weiA1 LYS 254 HD3 0.07 -0.20 -0.02 -0.04 1.68 1.49 2weiA1 LYS 254 HE2 0.05 -0.05 -0.32 -0.04 2.99 2.62 2weiA1 LYS 254 HE3 0.03 -0.17 -0.05 -0.04 2.99 2.76 2weiA1 CYS 255 H 0.07 0.35 -0.27 -0.55 8.50 8.10 2weiA1 CYS 255 HA 0.05 0.12 0.50 -0.75 4.58 4.51 2weiA1 CYS 255 HB2 -0.03 -0.01 0.19 -0.04 2.97 3.08 2weiA1 CYS 255 HB3 0.02 -0.02 0.16 -0.04 2.97 3.09 2weiA1 ASP 256 H 0.18 0.47 -0.17 -0.55 8.40 8.33 2weiA1 ASP 256 HA 0.10 0.02 0.47 -0.75 4.63 4.47 2weiA1 ASP 256 HB2 0.40 0.19 0.15 -0.04 2.71 3.41 2weiA1 ASP 256 HB3 0.14 0.02 0.07 -0.04 2.70 2.89 2weiA1 VAL 257 H 0.20 0.21 -0.13 -0.55 8.24 7.98 2weiA1 VAL 257 HA 0.11 -0.00 0.54 -0.75 4.13 4.02 2weiA1 VAL 257 HB 0.14 0.20 0.20 -0.04 2.12 2.61 2weiA1 VAL 257 HG13 0.03 0.08 -0.09 -0.04 0.97 0.96 2weiA1 VAL 257 HG23 0.12 -0.01 -0.01 -0.04 0.95 1.01 2weiA1 TRP 258 H 0.31 0.34 -0.05 -0.55 7.97 8.03 2weiA1 TRP 258 HA 0.03 0.25 0.42 -0.75 4.62 4.57 2weiA1 TRP 258 HB2 -0.01 0.07 0.18 -0.04 3.23 3.44 2weiA1 TRP 258 HB3 0.00 0.03 0.24 -0.04 3.23 3.46 2weiA1 TRP 258 HD1 0.01 0.15 -0.40 -0.04 7.22 6.94 2weiA1 TRP 258 HE1 -0.10 0.11 -0.22 -0.04 10.20 9.96 2weiA1 TRP 258 HE3 -0.02 0.14 -0.01 -0.04 7.59 7.65 2weiA1 TRP 258 HZ2 -0.78 0.00 0.01 -0.04 7.44 6.63 2weiA1 TRP 258 HZ3 0.06 0.07 -0.52 -0.04 7.13 6.70 2weiA1 TRP 258 HH2 0.07 0.05 0.02 -0.04 7.19 7.30 2weiA1 SER 259 H 0.30 0.38 -0.09 -0.55 8.46 8.51 2weiA1 SER 259 HA 0.31 0.20 0.36 -0.75 4.49 4.60 2weiA1 SER 259 HB2 0.09 -0.11 0.13 -0.04 3.95 4.02 2weiA1 SER 259 HB3 0.11 0.09 0.03 -0.04 3.93 4.12 2weiA1 ALA 260 H 0.13 0.52 -0.23 -0.55 8.40 8.27 2weiA1 ALA 260 HA 0.09 -0.05 0.46 -0.75 4.34 4.09 2weiA1 ALA 260 HB3 0.24 0.01 0.08 -0.04 1.41 1.69 2weiA1 GLY 261 H 0.03 0.59 -0.24 -0.55 8.43 8.26 2weiA1 GLY 261 HA2 0.03 -0.07 0.40 -0.51 4.01 3.86 2weiA1 GLY 261 HA3 -0.13 0.13 0.24 -0.51 4.01 3.75 2weiA1 VAL 262 H -0.10 0.59 -0.09 -0.55 8.24 8.09 2weiA1 VAL 262 HA -0.13 0.02 0.51 -0.75 4.13 3.78 2weiA1 VAL 262 HB 0.21 0.10 0.15 -0.04 2.12 2.53 2weiA1 VAL 262 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.80 2weiA1 VAL 262 HG23 -0.17 0.07 0.03 -0.04 0.95 0.84 2weiA1 ILE 263 H 0.14 0.54 -0.17 -0.55 8.25 8.21 2weiA1 ILE 263 HA 0.21 0.00 0.44 -0.75 4.18 4.07 2weiA1 ILE 263 HB 0.04 0.12 0.10 -0.04 1.89 2.11 2weiA1 ILE 263 HG12 -0.06 -0.11 -0.04 -0.04 1.49 1.24 2weiA1 ILE 263 HG13 0.14 0.22 0.02 -0.04 1.21 1.55 2weiA1 ILE 263 HG23 -0.03 -0.03 -0.15 -0.04 0.93 0.68 2weiA1 ILE 263 HD13 -0.10 -0.04 -0.28 -0.04 0.88 0.41 2weiA1 LEU 264 H 0.07 0.59 -0.19 -0.55 8.37 8.30 2weiA1 LEU 264 HA 0.01 -0.03 0.38 -0.75 4.35 3.95 2weiA1 LEU 264 HB2 0.05 0.01 0.08 -0.04 1.64 1.74 2weiA1 LEU 264 HB3 0.05 0.13 0.14 -0.04 1.64 1.93 2weiA1 LEU 264 HG -0.09 0.01 -0.20 -0.04 1.64 1.32 2weiA1 LEU 264 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 2weiA1 LEU 264 HD23 -0.11 -0.01 -0.07 -0.04 0.89 0.65 2weiA1 TYR 265 H 0.19 0.58 -0.17 -0.55 8.29 8.34 2weiA1 TYR 265 HA 0.39 -0.05 0.39 -0.75 4.56 4.54 2weiA1 TYR 265 HB2 -0.03 0.06 0.14 -0.04 3.06 3.19 2weiA1 TYR 265 HB3 0.01 0.16 0.19 -0.04 2.98 3.30 2weiA1 TYR 265 HD2 -0.01 0.10 -0.19 -0.04 7.15 7.02 2weiA1 TYR 265 HE2 -0.15 0.02 -0.22 -0.04 6.85 6.47 2weiA1 ILE 266 H 0.23 0.52 -0.22 -0.55 8.25 8.24 2weiA1 ILE 266 HA 0.18 0.08 0.48 -0.75 4.18 4.17 2weiA1 ILE 266 HB 0.17 0.10 0.11 -0.04 1.89 2.23 2weiA1 ILE 266 HG12 0.10 -0.03 -0.39 -0.04 1.49 1.13 2weiA1 ILE 266 HG13 0.17 0.12 0.06 -0.04 1.21 1.52 2weiA1 ILE 266 HG23 0.15 -0.03 -0.24 -0.04 0.93 0.77 2weiA1 ILE 266 HD13 0.13 -0.04 -0.10 -0.04 0.88 0.83 2weiA1 LEU 267 H 0.05 0.55 -0.09 -0.55 8.37 8.34 2weiA1 LEU 267 HA 0.11 0.01 0.33 -0.75 4.35 4.04 2weiA1 LEU 267 HB2 -0.05 0.10 0.15 -0.04 1.64 1.80 2weiA1 LEU 267 HB3 -0.20 -0.11 0.00 -0.04 1.64 1.29 2weiA1 LEU 267 HG -0.10 0.29 -0.02 -0.04 1.64 1.77 2weiA1 LEU 267 HD13 -0.28 -0.04 -0.05 -0.04 0.93 0.52 2weiA1 LEU 267 HD23 -0.57 -0.02 -0.09 -0.04 0.89 0.17 2weiA1 LEU 268 H -0.03 0.43 -0.26 -0.55 8.37 7.96 2weiA1 LEU 268 HA -0.08 0.14 0.47 -0.75 4.35 4.12 2weiA1 LEU 268 HB2 -0.19 0.11 0.11 -0.04 1.64 1.62 2weiA1 LEU 268 HB3 -0.38 -0.06 -0.01 -0.04 1.64 1.16 2weiA1 LEU 268 HG -0.02 0.07 -0.01 -0.04 1.64 1.64 2weiA1 LEU 268 HD13 -0.18 -0.03 -0.07 -0.04 0.93 0.61 2weiA1 LEU 268 HD23 0.10 0.00 -0.10 -0.04 0.89 0.85 2weiA1 SER 269 H -0.29 0.45 0.00 -0.55 8.46 8.08 2weiA1 SER 269 HA -0.60 0.19 0.85 -0.75 4.49 4.17 2weiA1 SER 269 HB2 -0.68 -0.14 0.03 -0.04 3.95 3.12 2weiA1 SER 269 HB3 -1.56 -0.04 -0.00 -0.04 3.93 2.29 2weiA1 GLY 270 H -0.07 0.54 0.04 -0.55 8.43 8.40 2weiA1 GLY 270 HA2 -0.01 0.19 0.42 -0.51 4.01 4.10 2weiA1 GLY 270 HA3 -0.07 0.05 0.61 -0.51 4.01 4.09 2weiA1 THR 271 H 0.05 0.15 -0.15 -0.55 8.28 7.79 2weiA1 THR 271 HA 0.03 0.17 0.81 -0.75 4.39 4.63 2weiA1 THR 271 HB 0.04 0.01 -0.01 -0.04 4.32 4.33 2weiA1 THR 271 HG23 -0.02 0.04 -0.25 -0.04 1.22 0.94 2weiA1 PRO 272 HA -0.02 0.18 0.69 -0.51 4.44 4.78 2weiA1 PRO 272 HB2 -0.06 0.16 -0.12 -0.04 2.28 2.22 2weiA1 PRO 272 HB3 -0.45 -0.01 0.05 -0.04 2.02 1.57 2weiA1 PRO 272 HG2 0.09 -0.04 -0.08 -0.04 2.03 1.96 2weiA1 PRO 272 HG3 -0.39 -0.00 0.04 -0.04 2.03 1.63 2weiA1 PRO 272 HD2 0.01 0.06 0.15 -0.04 3.68 3.86 2weiA1 PRO 272 HD3 -0.07 0.14 0.15 -0.04 3.65 3.83 2weiA1 PRO 273 HA -0.69 0.06 0.46 -0.51 4.44 3.76 2weiA1 PRO 273 HB2 -1.67 0.07 -0.04 -0.04 2.28 0.60 2weiA1 PRO 273 HB3 -2.05 0.00 0.08 -0.04 2.02 0.00 2weiA1 PRO 273 HG2 -0.50 0.09 0.11 -0.04 2.03 1.69 2weiA1 PRO 273 HG3 -0.70 0.03 0.10 -0.04 2.03 1.41 2weiA1 PRO 273 HD2 -0.21 0.11 0.23 -0.04 3.68 3.77 2weiA1 PRO 273 HD3 -0.33 0.16 0.20 -0.04 3.65 3.64 2weiA1 PHE 274 H -0.15 0.19 -0.08 -0.55 8.34 7.75 2weiA1 PHE 274 HA -0.13 0.13 0.79 -0.75 4.62 4.66 2weiA1 PHE 274 HB2 0.02 0.05 0.13 -0.04 3.15 3.31 2weiA1 PHE 274 HB3 -0.04 -0.01 -0.01 -0.04 3.06 2.97 2weiA1 PHE 274 HD2 -0.02 0.06 -0.11 -0.04 7.28 7.16 2weiA1 PHE 274 HE2 -0.16 -0.00 -0.38 -0.04 7.38 6.80 2weiA1 PHE 274 HZ -0.09 0.09 -0.13 -0.04 7.32 7.14 2weiA1 TYR 275 H -0.47 0.20 0.10 -0.55 8.29 7.57 2weiA1 TYR 275 HA 0.29 0.16 0.73 -0.75 4.56 4.98 2weiA1 TYR 275 HB2 0.10 -0.10 0.05 -0.04 3.06 3.07 2weiA1 TYR 275 HB3 0.06 0.17 -0.21 -0.04 2.98 2.95 2weiA1 TYR 275 HD2 0.02 0.07 -0.27 -0.04 7.15 6.93 2weiA1 TYR 275 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.78 2weiA1 GLY 276 H 0.33 0.26 0.14 -0.55 8.43 8.61 2weiA1 GLY 276 HA2 0.19 0.05 0.30 -0.51 4.01 4.03 2weiA1 GLY 276 HA3 0.06 0.06 0.44 -0.51 4.01 4.07 2weiA1 LYS 277 H 0.08 0.13 0.14 -0.55 8.42 8.23 2weiA1 LYS 277 HA 0.08 0.17 0.36 -0.75 4.32 4.18 2weiA1 LYS 277 HB2 0.06 -0.03 0.05 -0.04 1.87 1.90 2weiA1 LYS 277 HB3 0.05 0.04 0.12 -0.04 1.79 1.96 2weiA1 LYS 277 HG2 0.08 0.05 -0.02 -0.04 1.46 1.53 2weiA1 LYS 277 HG3 0.08 -0.03 0.05 -0.04 1.46 1.52 2weiA1 ASN 278 H 0.04 0.14 -0.15 -0.55 8.53 8.02 2weiA1 ASN 278 HA 0.01 0.18 0.50 -0.75 4.76 4.70 2weiA1 ASN 278 HB2 0.03 -0.08 0.16 -0.04 2.88 2.95 2weiA1 ASN 278 HB3 0.03 0.23 -0.06 -0.04 2.79 2.95 2weiA1 ASN 278 HD21 0.08 0.06 -0.05 -0.04 7.03 7.08 2weiA1 ASN 278 HD22 0.05 0.13 -0.14 -0.04 7.74 7.74 2weiA1 GLU 279 H -0.00 0.19 0.13 -0.55 8.60 8.37 2weiA1 GLU 279 HA -0.10 0.16 0.39 -0.75 4.29 3.98 2weiA1 GLU 279 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.09 2weiA1 GLU 279 HB3 0.01 -0.01 0.10 -0.04 1.99 2.04 2weiA1 GLU 279 HG2 -0.04 0.03 -0.15 -0.04 2.34 2.14 2weiA1 GLU 279 HG3 -0.07 0.04 0.04 -0.04 2.34 2.30 2weiA1 TYR 280 H 0.13 0.08 -0.09 -0.55 8.29 7.86 2weiA1 TYR 280 HA -0.04 0.13 0.41 -0.75 4.56 4.31 2weiA1 TYR 280 HB2 -0.03 0.04 0.08 -0.04 3.06 3.11 2weiA1 TYR 280 HB3 -0.02 -0.08 0.04 -0.04 2.98 2.87 2weiA1 TYR 280 HD2 -0.02 -0.02 -0.08 -0.04 7.15 6.99 2weiA1 TYR 280 HE2 -0.02 0.03 -0.05 -0.04 6.85 6.78 2weiA1 ASP 281 H 0.09 0.01 -0.28 -0.55 8.40 7.68 2weiA1 ASP 281 HA -0.17 0.10 0.35 -0.75 4.63 4.16 2weiA1 ASP 281 HB2 0.03 -0.16 0.10 -0.04 2.71 2.65 2weiA1 ASP 281 HB3 0.00 0.12 0.07 -0.04 2.70 2.85 2weiA1 ILE 282 H -0.07 0.34 -0.27 -0.55 8.25 7.70 2weiA1 ILE 282 HA -0.06 0.24 0.23 -0.75 4.18 3.83 2weiA1 ILE 282 HB -0.18 0.00 0.02 -0.04 1.89 1.69 2weiA1 ILE 282 HG12 0.00 -0.03 -0.36 -0.04 1.49 1.06 2weiA1 ILE 282 HG13 -0.06 -0.08 -0.23 -0.04 1.21 0.81 2weiA1 ILE 282 HG23 -0.13 0.02 -0.41 -0.04 0.93 0.37 2weiA1 ILE 282 HD13 -0.56 -0.02 -0.19 -0.04 0.88 0.07 2weiA1 LEU 283 H -0.13 0.55 -0.07 -0.55 8.37 8.17 2weiA1 LEU 283 HA -0.13 0.08 0.34 -0.75 4.35 3.88 2weiA1 LEU 283 HB2 -0.14 0.03 0.12 -0.04 1.64 1.62 2weiA1 LEU 283 HB3 -0.11 -0.02 0.02 -0.04 1.64 1.49 2weiA1 LEU 283 HG -0.10 0.11 0.09 -0.04 1.64 1.70 2weiA1 LEU 283 HD13 -0.04 -0.04 -0.07 -0.04 0.93 0.74 2weiA1 LEU 283 HD23 -0.09 0.01 0.01 -0.04 0.89 0.77 2weiA1 LYS 284 H -0.30 0.53 -0.19 -0.55 8.42 7.91 2weiA1 LYS 284 HA -0.21 0.01 0.48 -0.75 4.32 3.85 2weiA1 LYS 284 HB2 -0.27 0.11 0.10 -0.04 1.87 1.76 2weiA1 LYS 284 HB3 -0.21 -0.04 0.02 -0.04 1.79 1.52 2weiA1 LYS 284 HG2 -1.10 0.05 -0.08 -0.04 1.46 0.30 2weiA1 LYS 284 HG3 -0.57 -0.06 -0.01 -0.04 1.46 0.77 2weiA1 LYS 284 HD2 -0.40 -0.05 -0.08 -0.04 1.69 1.12 2weiA1 LYS 284 HD3 -1.13 -0.08 -0.02 -0.04 1.68 0.41 2weiA1 LYS 284 HE2 -0.13 -0.03 -0.01 -0.04 2.99 2.77 2weiA1 LYS 284 HE3 -0.17 0.02 0.03 -0.04 2.99 2.82 2weiA1 ARG 285 H -0.13 0.42 -0.24 -0.55 8.46 7.96 2weiA1 ARG 285 HA -0.04 0.02 0.64 -0.75 4.34 4.21 2weiA1 ARG 285 HB2 -0.01 0.13 0.20 -0.04 1.90 2.18 2weiA1 ARG 285 HB3 0.12 0.04 0.10 -0.04 1.80 2.02 2weiA1 ARG 285 HG2 -0.12 -0.07 0.07 -0.04 1.67 1.50 2weiA1 ARG 285 HG3 -0.15 0.14 0.14 -0.04 1.67 1.76 2weiA1 ARG 285 HD2 -0.45 0.41 0.16 -0.04 3.22 3.30 2weiA1 ARG 285 HD3 -0.53 0.00 0.14 -0.04 3.22 2.79 2weiA1 VAL 286 H -0.13 0.48 -0.01 -0.55 8.24 8.04 2weiA1 VAL 286 HA -0.81 0.05 0.42 -0.75 4.13 3.03 2weiA1 VAL 286 HB -0.20 0.02 0.14 -0.04 2.12 2.04 2weiA1 VAL 286 HG13 -0.31 0.00 -0.13 -0.04 0.97 0.49 2weiA1 VAL 286 HG23 -0.16 0.08 -0.00 -0.04 0.95 0.83 2weiA1 GLU 287 H -0.14 0.51 -0.25 -0.55 8.60 8.18 2weiA1 GLU 287 HA -0.06 -0.02 0.31 -0.75 4.29 3.77 2weiA1 GLU 287 HB2 -0.09 -0.05 0.08 -0.04 2.09 1.99 2weiA1 GLU 287 HB3 -0.10 0.13 0.18 -0.04 1.99 2.15 2weiA1 GLU 287 HG2 -0.05 0.02 -0.18 -0.04 2.34 2.09 2weiA1 GLU 287 HG3 -0.03 -0.04 -0.01 -0.04 2.34 2.23 2weiA1 THR 288 H -0.06 0.29 -0.33 -0.55 8.28 7.63 2weiA1 THR 288 HA -0.15 0.06 0.69 -0.75 4.39 4.24 2weiA1 THR 288 HB -0.09 -0.07 0.11 -0.04 4.32 4.23 2weiA1 THR 288 HG23 -0.07 0.08 0.08 -0.04 1.22 1.27 2weiA1 GLY 289 H 0.03 0.43 -0.14 -0.55 8.43 8.19 2weiA1 GLY 289 HA2 0.34 0.07 0.30 -0.51 4.01 4.22 2weiA1 GLY 289 HA3 0.33 0.00 0.33 -0.51 4.01 4.16 2weiA1 LYS 290 H 0.13 0.05 -0.29 -0.55 8.42 7.76 2weiA1 LYS 290 HA 0.03 0.06 0.49 -0.75 4.32 4.15 2weiA1 LYS 290 HB2 0.01 -0.04 0.09 -0.04 1.87 1.90 2weiA1 LYS 290 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.70 2weiA1 LYS 290 HG2 -0.07 0.02 -0.03 -0.04 1.46 1.34 2weiA1 LYS 290 HG3 -0.06 0.07 -0.08 -0.04 1.46 1.35 2weiA1 LYS 290 HD2 -0.04 -0.03 -0.00 -0.04 1.69 1.57 2weiA1 LYS 290 HD3 -0.06 -0.02 -0.00 -0.04 1.68 1.55 2weiA1 LYS 290 HE2 -0.07 -0.00 0.02 -0.04 2.99 2.89 2weiA1 LYS 290 HE3 -0.06 -0.05 0.01 -0.04 2.99 2.85 2weiA1 TYR 291 H -0.36 0.27 0.28 -0.55 8.29 7.93 2weiA1 TYR 291 HA -0.21 0.14 0.55 -0.75 4.56 4.28 2weiA1 TYR 291 HB2 -0.67 -0.02 0.17 -0.04 3.06 2.50 2weiA1 TYR 291 HB3 -0.85 0.10 -0.21 -0.04 2.98 1.98 2weiA1 TYR 291 HD2 -0.33 0.13 -0.14 -0.04 7.15 6.78 2weiA1 TYR 291 HE2 -0.61 0.06 -0.08 -0.04 6.85 6.18 2weiA1 ALA 292 H -0.10 0.32 0.24 -0.55 8.40 8.31 2weiA1 ALA 292 HA -0.50 0.19 0.77 -0.75 4.34 4.05 2weiA1 ALA 292 HB3 -0.09 0.01 -0.03 -0.04 1.41 1.25 2weiA1 PHE 293 H -0.17 0.21 0.04 -0.55 8.34 7.87 2weiA1 PHE 293 HA -0.87 0.18 0.76 -0.75 4.62 3.94 2weiA1 PHE 293 HB2 -0.29 0.01 0.11 -0.04 3.15 2.94 2weiA1 PHE 293 HB3 -0.59 0.04 0.17 -0.04 3.06 2.65 2weiA1 PHE 293 HD2 -1.69 0.01 -0.02 -0.04 7.28 5.55 2weiA1 PHE 293 HE2 -0.48 0.02 -0.06 -0.04 7.38 6.82 2weiA1 PHE 293 HZ -0.14 0.00 -0.07 -0.04 7.32 7.08 2weiA1 ASP 294 H 0.09 0.13 -0.27 -0.55 8.40 7.80 2weiA1 ASP 294 HA 0.10 0.20 0.50 -0.75 4.63 4.68 2weiA1 ASP 294 HB2 0.06 -0.01 0.01 -0.04 2.71 2.73 2weiA1 ASP 294 HB3 0.06 0.03 0.01 -0.04 2.70 2.76 2weiA1 LEU 295 H 0.35 0.01 -0.18 -0.55 8.37 8.01 2weiA1 LEU 295 HA 0.11 0.12 0.32 -0.75 4.35 4.15 2weiA1 LEU 295 HB2 0.42 0.01 0.03 -0.04 1.64 2.05 2weiA1 LEU 295 HB3 0.07 -0.19 -0.01 -0.04 1.64 1.47 2weiA1 LEU 295 HG 0.05 0.04 0.03 -0.04 1.64 1.71 2weiA1 LEU 295 HD13 0.10 -0.00 -0.04 -0.04 0.93 0.96 2weiA1 LEU 295 HD23 0.18 0.04 -0.04 -0.04 0.89 1.02 2weiA1 PRO 296 HA 0.05 0.12 0.53 -0.51 4.44 4.63 2weiA1 PRO 296 HB2 -0.01 0.05 -0.02 -0.04 2.28 2.25 2weiA1 PRO 296 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 2weiA1 PRO 296 HG2 -0.01 0.03 0.09 -0.04 2.03 2.09 2weiA1 PRO 296 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 2weiA1 PRO 296 HD2 0.03 0.06 0.24 -0.04 3.68 3.96 2weiA1 PRO 296 HD3 0.03 0.17 0.18 -0.04 3.65 4.00 2weiA1 GLN 297 H -0.04 0.08 -0.33 -0.55 8.47 7.64 2weiA1 GLN 297 HA -0.17 0.07 0.34 -0.75 4.36 3.85 2weiA1 GLN 297 HB2 -0.29 -0.09 0.02 -0.04 2.15 1.75 2weiA1 GLN 297 HB3 -0.50 0.10 0.08 -0.04 2.02 1.65 2weiA1 GLN 297 HG2 -0.19 0.35 0.11 -0.04 2.40 2.62 2weiA1 GLN 297 HG3 -0.14 -0.05 0.04 -0.04 2.39 2.20 2weiA1 GLN 297 HE21 -0.05 -0.06 -0.00 -0.04 6.97 6.82 2weiA1 GLN 297 HE22 -0.08 0.11 0.01 -0.04 7.69 7.69 2weiA1 TRP 298 H 0.11 0.46 -0.50 -0.55 7.97 7.49 2weiA1 TRP 298 HA -0.08 0.08 0.60 -0.75 4.62 4.48 2weiA1 TRP 298 HB2 0.03 0.26 -0.08 -0.04 3.23 3.40 2weiA1 TRP 298 HB3 -0.04 -0.02 0.09 -0.04 3.23 3.22 2weiA1 TRP 298 HD1 0.05 -0.17 -0.12 -0.04 7.22 6.94 2weiA1 TRP 298 HE1 -0.21 0.06 -0.02 -0.04 10.20 9.99 2weiA1 TRP 298 HE3 -0.25 -0.03 0.01 -0.04 7.59 7.28 2weiA1 TRP 298 HZ2 -2.10 0.07 0.02 -0.04 7.44 5.38 2weiA1 TRP 298 HZ3 -0.32 -0.09 -0.09 -0.04 7.13 6.58 2weiA1 TRP 298 HH2 -0.34 -0.02 -0.01 -0.04 7.19 6.78 2weiA1 ARG 299 H 0.05 0.62 -0.30 -0.55 8.46 8.27 2weiA1 ARG 299 HA 0.09 0.04 0.08 -0.75 4.34 3.80 2weiA1 ARG 299 HB2 0.04 -0.01 0.17 -0.04 1.90 2.07 2weiA1 ARG 299 HB3 0.02 0.02 0.10 -0.04 1.80 1.90 2weiA1 ARG 299 HG2 0.02 -0.04 -0.00 -0.04 1.67 1.61 2weiA1 ARG 299 HG3 0.03 -0.01 -0.14 -0.04 1.67 1.50 2weiA1 ARG 299 HD2 0.05 0.03 0.08 -0.04 3.22 3.33 2weiA1 ARG 299 HD3 0.04 0.00 0.03 -0.04 3.22 3.25 2weiA1 THR 300 H 0.01 0.13 -0.28 -0.55 8.28 7.59 2weiA1 THR 300 HA 0.03 0.21 0.89 -0.75 4.39 4.77 2weiA1 THR 300 HB 0.02 -0.04 0.14 -0.04 4.32 4.39 2weiA1 THR 300 HG23 0.00 0.00 -0.10 -0.04 1.22 1.08 2weiA1 ILE 301 H 0.06 0.36 -0.23 -0.55 8.25 7.89 2weiA1 ILE 301 HA 0.05 -0.02 0.65 -0.75 4.18 4.11 2weiA1 ILE 301 HB 0.27 0.14 0.12 -0.04 1.89 2.38 2weiA1 ILE 301 HG12 -0.11 -0.02 0.02 -0.04 1.49 1.34 2weiA1 ILE 301 HG13 -0.41 0.05 0.01 -0.04 1.21 0.82 2weiA1 ILE 301 HG23 0.14 -0.00 -0.03 -0.04 0.93 0.99 2weiA1 ILE 301 HD13 -0.10 0.01 0.03 -0.04 0.88 0.77 2weiA1 SER 302 H 0.11 0.04 0.18 -0.55 8.46 8.25 2weiA1 SER 302 HA 0.07 0.16 0.32 -0.75 4.49 4.29 2weiA1 SER 302 HB2 0.16 -0.03 0.16 -0.04 3.95 4.20 2weiA1 SER 302 HB3 0.21 0.13 0.18 -0.04 3.93 4.41 2weiA1 ASP 303 H 0.03 0.20 0.19 -0.55 8.40 8.27 2weiA1 ASP 303 HA -0.07 0.17 0.59 -0.75 4.63 4.57 2weiA1 ASP 303 HB2 0.03 -0.03 0.14 -0.04 2.71 2.80 2weiA1 ASP 303 HB3 0.00 0.02 0.01 -0.04 2.70 2.70 2weiA1 ASP 304 H 0.10 0.10 -0.14 -0.55 8.40 7.90 2weiA1 ASP 304 HA 0.16 0.13 0.47 -0.75 4.63 4.63 2weiA1 ASP 304 HB2 0.31 -0.01 0.08 -0.04 2.71 3.05 2weiA1 ASP 304 HB3 0.46 -0.02 -0.06 -0.04 2.70 3.03 2weiA1 ALA 305 H -0.11 0.10 -0.22 -0.55 8.40 7.62 2weiA1 ALA 305 HA -1.14 0.04 0.45 -0.75 4.34 2.94 2weiA1 ALA 305 HB3 -0.60 0.06 0.05 -0.04 1.41 0.87 2weiA1 LYS 306 H -0.28 0.40 -0.23 -0.55 8.42 7.76 2weiA1 LYS 306 HA -0.69 0.05 0.36 -0.75 4.32 3.29 2weiA1 LYS 306 HB2 -0.35 0.07 0.12 -0.04 1.87 1.67 2weiA1 LYS 306 HB3 -0.85 -0.02 0.00 -0.04 1.79 0.88 2weiA1 LYS 306 HG2 -1.52 -0.03 -0.01 -0.04 1.46 -0.15 2weiA1 LYS 306 HG3 -0.38 0.07 -0.04 -0.04 1.46 1.07 2weiA1 LYS 306 HD2 -0.27 -0.05 -0.04 -0.04 1.69 1.30 2weiA1 LYS 306 HD3 -0.62 -0.05 -0.01 -0.04 1.68 0.96 2weiA1 LYS 306 HE2 -0.01 -0.09 0.03 -0.04 2.99 2.88 2weiA1 LYS 306 HE3 -0.00 0.05 -0.11 -0.04 2.99 2.88 2weiA1 ASP 307 H -0.11 0.52 -0.22 -0.55 8.40 8.05 2weiA1 ASP 307 HA 0.01 0.04 0.42 -0.75 4.63 4.34 2weiA1 ASP 307 HB2 0.06 0.06 0.12 -0.04 2.71 2.91 2weiA1 ASP 307 HB3 0.19 0.06 0.16 -0.04 2.70 3.07 2weiA1 LEU 308 H -0.24 0.47 -0.13 -0.55 8.37 7.92 2weiA1 LEU 308 HA -0.33 0.02 0.44 -0.75 4.35 3.72 2weiA1 LEU 308 HB2 -0.99 -0.07 0.13 -0.04 1.64 0.67 2weiA1 LEU 308 HB3 -0.41 0.13 0.18 -0.04 1.64 1.50 2weiA1 LEU 308 HG -0.07 0.03 -0.23 -0.04 1.64 1.32 2weiA1 LEU 308 HD13 -0.17 -0.02 0.05 -0.04 0.93 0.75 2weiA1 LEU 308 HD23 0.27 -0.02 -0.03 -0.04 0.89 1.07 2weiA1 ILE 309 H -0.18 0.56 -0.11 -0.55 8.25 7.96 2weiA1 ILE 309 HA -0.05 -0.01 0.31 -0.75 4.18 3.68 2weiA1 ILE 309 HB 0.07 0.08 0.11 -0.04 1.89 2.11 2weiA1 ILE 309 HG12 -0.00 -0.01 -0.00 -0.04 1.49 1.43 2weiA1 ILE 309 HG13 -0.17 0.02 0.03 -0.04 1.21 1.05 2weiA1 ILE 309 HG23 0.08 0.00 -0.13 -0.04 0.93 0.84 2weiA1 ILE 309 HD13 0.06 -0.01 -0.15 -0.04 0.88 0.73 2weiA1 ARG 310 H 0.08 0.57 -0.21 -0.55 8.46 8.34 2weiA1 ARG 310 HA 0.21 0.03 0.28 -0.75 4.34 4.11 2weiA1 ARG 310 HB2 0.09 0.09 0.13 -0.04 1.90 2.18 2weiA1 ARG 310 HB3 0.12 -0.04 -0.04 -0.04 1.80 1.80 2weiA1 ARG 310 HG2 0.30 -0.03 -0.01 -0.04 1.67 1.89 2weiA1 ARG 310 HG3 0.29 0.19 0.00 -0.04 1.67 2.11 2weiA1 ARG 310 HD2 0.08 -0.02 -0.04 -0.04 3.22 3.20 2weiA1 ARG 310 HD3 0.08 0.00 -0.02 -0.04 3.22 3.23 2weiA1 LYS 311 H 0.03 0.49 -0.21 -0.55 8.42 8.18 2weiA1 LYS 311 HA 0.07 0.05 0.49 -0.75 4.32 4.18 2weiA1 LYS 311 HB2 0.02 0.13 0.19 -0.04 1.87 2.18 2weiA1 LYS 311 HB3 0.05 -0.14 0.05 -0.04 1.79 1.71 2weiA1 LYS 311 HG2 0.08 -0.02 0.04 -0.04 1.46 1.52 2weiA1 LYS 311 HG3 0.08 0.09 0.06 -0.04 1.46 1.65 2weiA1 LYS 311 HD2 0.19 -0.00 -0.08 -0.04 1.69 1.75 2weiA1 LYS 311 HD3 0.14 -0.06 -0.01 -0.04 1.68 1.71 2weiA1 LYS 311 HE2 0.13 -0.04 -0.03 -0.04 2.99 3.01 2weiA1 LYS 311 HE3 0.09 -0.00 -0.01 -0.04 2.99 3.02 2weiA1 MET 312 H -0.02 0.49 -0.15 -0.55 8.47 8.25 2weiA1 MET 312 HA 0.03 -0.01 0.48 -0.75 4.52 4.26 2weiA1 MET 312 HB2 -0.07 0.09 0.10 -0.04 2.15 2.23 2weiA1 MET 312 HB3 -0.02 0.04 -0.02 -0.04 2.03 1.98 2weiA1 MET 312 HG2 -0.06 -0.09 -0.05 -0.04 2.63 2.39 2weiA1 MET 312 HG3 -0.05 0.21 0.02 -0.04 2.56 2.70 2weiA1 MET 312 HE3 0.15 0.04 -0.17 -0.04 2.10 2.08 2weiA1 LEU 313 H -0.09 0.57 -0.16 -0.55 8.37 8.14 2weiA1 LEU 313 HA -0.59 0.11 0.70 -0.75 4.35 3.82 2weiA1 LEU 313 HB2 -0.39 0.03 0.05 -0.04 1.64 1.29 2weiA1 LEU 313 HB3 -0.77 -0.00 0.13 -0.04 1.64 0.96 2weiA1 LEU 313 HG -0.45 0.03 -0.07 -0.04 1.64 1.10 2weiA1 LEU 313 HD13 -1.01 -0.02 -0.11 -0.04 0.93 -0.24 2weiA1 LEU 313 HD23 -1.20 -0.01 -0.14 -0.04 0.89 -0.50 2weiA1 THR 314 H 0.13 0.16 -0.71 -0.55 8.28 7.31 2weiA1 THR 314 HA 0.23 0.01 0.63 -0.75 4.39 4.51 2weiA1 THR 314 HB 0.16 -0.02 -0.02 -0.04 4.32 4.40 2weiA1 THR 314 HG23 0.16 0.00 -0.28 -0.04 1.22 1.06 2weiA1 PHE 315 H 0.32 0.08 0.13 -0.55 8.34 8.32 2weiA1 PHE 315 HA 0.20 0.12 0.15 -0.75 4.62 4.34 2weiA1 PHE 315 HB2 0.06 0.12 0.13 -0.04 3.15 3.42 2weiA1 PHE 315 HB3 -0.18 -0.12 0.15 -0.04 3.06 2.87 2weiA1 PHE 315 HD2 -0.52 -0.03 -0.08 -0.04 7.28 6.60 2weiA1 PHE 315 HE2 -0.20 0.04 -0.12 -0.04 7.38 7.07 2weiA1 PHE 315 HZ -0.14 0.03 0.01 -0.04 7.32 7.18 2weiA1 HIS 316 H 0.13 0.05 -0.04 -0.55 8.41 8.01 2weiA1 HIS 316 HA -0.16 0.18 0.60 -0.75 4.63 4.50 2weiA1 HIS 316 HB2 0.08 -0.02 0.10 -0.04 3.26 3.38 2weiA1 HIS 316 HB3 0.02 -0.07 0.03 -0.04 3.20 3.13 2weiA1 HIS 316 HD2 0.14 -0.00 0.02 -0.04 6.97 7.09 2weiA1 HIS 316 HE1 0.19 0.03 -0.01 -0.04 7.75 7.92 2weiA1 PRO 317 HA 0.04 0.21 0.25 -0.51 4.44 4.43 2weiA1 PRO 317 HB2 -0.01 -0.04 -0.01 -0.04 2.28 2.18 2weiA1 PRO 317 HB3 -0.04 -0.01 0.06 -0.04 2.02 1.99 2weiA1 PRO 317 HG2 -0.04 0.01 0.10 -0.04 2.03 2.06 2weiA1 PRO 317 HG3 -0.10 0.04 0.11 -0.04 2.03 2.03 2weiA1 PRO 317 HD2 -0.03 0.06 0.27 -0.04 3.68 3.94 2weiA1 PRO 317 HD3 -0.23 0.32 0.28 -0.04 3.65 3.98 2weiA1 SER 318 H 0.04 0.10 -0.22 -0.55 8.46 7.83 2weiA1 SER 318 HA 0.02 0.06 0.37 -0.75 4.49 4.18 2weiA1 SER 318 HB2 0.00 0.03 0.05 -0.04 3.95 3.99 2weiA1 SER 318 HB3 -0.00 -0.02 0.07 -0.04 3.93 3.93 2weiA1 LEU 319 H 0.09 0.26 -0.47 -0.55 8.37 7.71 2weiA1 LEU 319 HA 0.06 0.11 0.65 -0.75 4.35 4.43 2weiA1 LEU 319 HB2 0.15 0.08 -0.01 -0.04 1.64 1.82 2weiA1 LEU 319 HB3 0.10 -0.02 0.09 -0.04 1.64 1.78 2weiA1 LEU 319 HG 0.09 -0.10 -0.09 -0.04 1.64 1.49 2weiA1 LEU 319 HD13 0.15 -0.01 -0.00 -0.04 0.93 1.02 2weiA1 LEU 319 HD23 0.04 0.02 -0.07 -0.04 0.89 0.84 2weiA1 ARG 320 H 0.08 0.28 -0.30 -0.55 8.46 7.97 2weiA1 ARG 320 HA 0.10 0.14 0.59 -0.75 4.34 4.42 2weiA1 ARG 320 HB2 0.13 0.06 -0.03 -0.04 1.90 2.02 2weiA1 ARG 320 HB3 0.09 -0.03 0.13 -0.04 1.80 1.95 2weiA1 ARG 320 HG2 0.10 0.02 0.04 -0.04 1.67 1.80 2weiA1 ARG 320 HG3 0.15 0.08 0.12 -0.04 1.67 1.98 2weiA1 ARG 320 HD2 0.16 -0.16 0.08 -0.04 3.22 3.27 2weiA1 ARG 320 HD3 0.26 0.09 0.10 -0.04 3.22 3.63 2weiA1 ILE 321 H 0.06 0.31 0.14 -0.55 8.25 8.21 2weiA1 ILE 321 HA 0.05 0.06 0.44 -0.75 4.18 3.96 2weiA1 ILE 321 HB 0.02 -0.07 0.01 -0.04 1.89 1.82 2weiA1 ILE 321 HG12 0.03 0.14 -0.30 -0.04 1.49 1.32 2weiA1 ILE 321 HG13 -0.01 -0.04 -0.23 -0.04 1.21 0.89 2weiA1 ILE 321 HG23 0.06 0.02 0.01 -0.04 0.93 0.98 2weiA1 ILE 321 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 2weiA1 THR 322 H 0.03 0.06 0.16 -0.55 8.28 7.98 2weiA1 THR 322 HA 0.06 0.19 0.65 -0.75 4.39 4.54 2weiA1 THR 322 HB 0.06 -0.07 0.15 -0.04 4.32 4.42 2weiA1 THR 322 HG23 0.03 0.06 0.05 -0.04 1.22 1.32 2weiA1 ALA 323 H 0.11 0.18 0.12 -0.55 8.40 8.27 2weiA1 ALA 323 HA -0.13 0.13 0.42 -0.75 4.34 4.01 2weiA1 ALA 323 HB3 0.02 0.04 0.02 -0.04 1.41 1.44 2weiA1 THR 324 H 0.04 0.09 -0.08 -0.55 8.28 7.78 2weiA1 THR 324 HA 0.03 0.13 0.45 -0.75 4.39 4.25 2weiA1 THR 324 HB 0.03 -0.04 0.03 -0.04 4.32 4.30 2weiA1 THR 324 HG23 0.04 0.03 -0.08 -0.04 1.22 1.17 2weiA1 GLN 325 H 0.01 0.03 -0.35 -0.55 8.47 7.62 2weiA1 GLN 325 HA 0.04 0.09 0.38 -0.75 4.36 4.11 2weiA1 GLN 325 HB2 0.02 0.06 0.09 -0.04 2.15 2.27 2weiA1 GLN 325 HB3 0.05 0.05 -0.03 -0.04 2.02 2.05 2weiA1 GLN 325 HG2 0.03 0.06 0.00 -0.04 2.40 2.46 2weiA1 GLN 325 HG3 0.03 -0.08 0.01 -0.04 2.39 2.31 2weiA1 GLN 325 HE21 0.03 0.07 -0.01 -0.04 6.97 7.02 2weiA1 GLN 325 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 2weiA1 CYS 326 H -0.10 0.40 -0.22 -0.55 8.50 8.02 2weiA1 CYS 326 HA -0.08 0.01 0.50 -0.75 4.58 4.25 2weiA1 CYS 326 HB2 -0.67 0.21 0.17 -0.04 2.97 2.63 2weiA1 CYS 326 HB3 -1.63 -0.04 -0.03 -0.04 2.97 1.23 2weiA1 LEU 327 H -0.03 0.41 -0.18 -0.55 8.37 8.02 2weiA1 LEU 327 HA 0.28 0.01 0.40 -0.75 4.35 4.29 2weiA1 LEU 327 HB2 0.08 0.16 0.12 -0.04 1.64 1.95 2weiA1 LEU 327 HB3 0.11 -0.01 -0.06 -0.04 1.64 1.65 2weiA1 LEU 327 HG 0.17 0.00 -0.08 -0.04 1.64 1.69 2weiA1 LEU 327 HD13 0.10 -0.02 -0.05 -0.04 0.93 0.92 2weiA1 LEU 327 HD23 0.22 -0.01 -0.02 -0.04 0.89 1.04 2weiA1 GLU 328 H 0.08 0.23 -0.40 -0.55 8.60 7.96 2weiA1 GLU 328 HA 0.08 0.11 0.56 -0.75 4.29 4.28 2weiA1 GLU 328 HB2 0.06 0.04 0.04 -0.04 2.09 2.19 2weiA1 GLU 328 HB3 0.04 -0.06 0.08 -0.04 1.99 2.02 2weiA1 GLU 328 HG2 0.05 0.25 0.01 -0.04 2.34 2.61 2weiA1 GLU 328 HG3 0.04 -0.08 -0.04 -0.04 2.34 2.21 2weiA1 HIS 329 H 0.23 0.33 -0.45 -0.55 8.41 7.98 2weiA1 HIS 329 HA 0.09 0.08 0.27 -0.75 4.63 4.31 2weiA1 HIS 329 HB2 0.10 0.14 0.19 -0.04 3.26 3.65 2weiA1 HIS 329 HB3 0.23 -0.06 0.14 -0.04 3.20 3.47 2weiA1 HIS 329 HD2 0.07 0.06 -0.01 -0.04 6.97 7.04 2weiA1 HIS 329 HE1 0.14 0.04 0.08 -0.04 7.75 7.96 2weiA1 PRO 330 HA 0.02 0.13 0.45 -0.51 4.44 4.52 2weiA1 PRO 330 HB2 -0.01 -0.06 0.05 -0.04 2.28 2.23 2weiA1 PRO 330 HB3 -0.02 0.05 0.09 -0.04 2.02 2.11 2weiA1 PRO 330 HG2 -0.23 0.02 0.09 -0.04 2.03 1.87 2weiA1 PRO 330 HG3 -0.11 0.09 0.11 -0.04 2.03 2.08 2weiA1 PRO 330 HD2 -1.19 0.06 0.22 -0.04 3.68 2.72 2weiA1 PRO 330 HD3 -0.23 0.25 0.19 -0.04 3.65 3.82 2weiA1 TRP 331 H 0.85 0.13 -0.28 -0.55 7.97 8.12 2weiA1 TRP 331 HA 0.16 0.03 0.32 -0.75 4.62 4.38 2weiA1 TRP 331 HB2 0.27 -0.03 -0.18 -0.04 3.23 3.25 2weiA1 TRP 331 HB3 0.23 0.06 -0.04 -0.04 3.23 3.44 2weiA1 TRP 331 HD1 0.19 -0.09 -0.04 -0.04 7.22 7.24 2weiA1 TRP 331 HE1 0.19 -0.05 0.02 -0.04 10.20 10.32 2weiA1 TRP 331 HE3 0.13 0.03 -0.16 -0.04 7.59 7.54 2weiA1 TRP 331 HZ2 -0.06 -0.06 0.05 -0.04 7.44 7.33 2weiA1 TRP 331 HZ3 -0.03 0.03 -0.13 -0.04 7.13 6.96 2weiA1 TRP 331 HH2 -0.09 -0.03 -0.22 -0.04 7.19 6.81 2weiA1 ILE 332 H 0.44 0.20 -0.20 -0.55 8.25 8.14 2weiA1 ILE 332 HA -0.12 0.01 0.47 -0.75 4.18 3.79 2weiA1 ILE 332 HB 0.24 0.24 0.03 -0.04 1.89 2.36 2weiA1 ILE 332 HG12 0.57 -0.16 0.01 -0.04 1.49 1.87 2weiA1 ILE 332 HG13 0.54 0.17 0.00 -0.04 1.21 1.89 2weiA1 ILE 332 HG23 0.11 -0.02 -0.07 -0.04 0.93 0.91 2weiA1 ILE 332 HD13 0.19 -0.03 -0.05 -0.04 0.88 0.95 2weiA1 GLN 333 H 0.08 0.36 -0.25 -0.55 8.47 8.12 2weiA1 GLN 333 HA -0.00 0.05 0.36 -0.75 4.36 4.02 2weiA1 GLN 333 HB2 0.01 0.02 0.08 -0.04 2.15 2.22 2weiA1 GLN 333 HB3 -0.01 -0.04 0.01 -0.04 2.02 1.94 2weiA1 GLN 333 HG2 0.07 0.19 -0.23 -0.04 2.40 2.39 2weiA1 GLN 333 HG3 0.03 -0.01 -0.09 -0.04 2.39 2.27 2weiA1 GLN 333 HE21 0.05 -0.09 -0.03 -0.04 6.97 6.86 2weiA1 GLN 333 HE22 0.08 0.30 0.11 -0.04 7.69 8.13 2weiA1 LYS 334 H -0.10 0.45 -0.20 -0.55 8.42 8.02 2weiA1 LYS 334 HA -0.20 0.01 0.36 -0.75 4.32 3.73 2weiA1 LYS 334 HB2 -0.18 -0.01 0.11 -0.04 1.87 1.75 2weiA1 LYS 334 HB3 -0.50 0.14 0.10 -0.04 1.79 1.49 2weiA1 LYS 334 HG2 -1.08 0.01 -0.15 -0.04 1.46 0.20 2weiA1 LYS 334 HG3 -0.33 -0.01 0.06 -0.04 1.46 1.14 2weiA1 TYR 335 H -0.18 0.29 -0.50 -0.55 8.29 7.34 2weiA1 TYR 335 HA -0.13 0.13 0.74 -0.75 4.56 4.54 2weiA1 TYR 335 HB2 -0.45 0.07 0.05 -0.04 3.06 2.68 2weiA1 TYR 335 HB3 -0.40 -0.05 0.12 -0.04 2.98 2.60 2weiA1 TYR 335 HD2 -0.52 0.16 0.01 -0.04 7.15 6.75 2weiA1 TYR 335 HE2 -0.20 -0.06 -0.04 -0.04 6.85 6.51 2weiA1 SER 336 H -0.06 0.30 -0.19 -0.55 8.46 7.96 2weiA1 SER 336 HA -0.03 -0.02 0.53 -0.75 4.49 4.22 2weiA1 SER 336 HB2 -0.02 0.07 0.09 -0.04 3.95 4.05 2weiA1 SER 336 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.92 2weiA1 SER 337 H -0.01 0.03 0.16 -0.55 8.46 8.09 2weiA1 SER 337 HA -0.00 0.15 0.56 -0.75 4.49 4.45 2weiA1 SER 337 HB2 -0.00 -0.03 0.01 -0.04 3.95 3.89 2weiA1 SER 337 HB3 0.00 -0.05 0.10 -0.04 3.93 3.95 2weiA1 GLU 338 H -0.00 0.19 0.05 -0.55 8.60 8.30 2weiA1 GLU 338 HA -0.00 0.11 0.13 -0.75 4.29 3.77 2weiA1 GLU 338 HB2 -0.01 0.22 -0.08 -0.04 2.09 2.19 2weiA1 GLU 338 HB3 -0.01 -0.00 -0.05 -0.04 1.99 1.89