============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 31 1.040 8.769 -0.845 13.070 -99.200 -91.000 TRP6 31 1.020 6.897 -2.145 13.690 -99.200 -91.000 TRP 35 1.040 16.386 -12.185 14.553 -99.200 -91.000 TRP6 35 1.020 16.651 -10.567 12.854 -99.200 -91.000 PHE 36 1.000 13.430 -10.763 22.636 -99.200 -91.000 PHE 52 1.000 12.920 -0.090 10.654 -99.200 -91.000 TYR 54 0.840 14.265 8.635 18.749 -99.200 -91.000 TYR 58 0.840 20.900 -4.091 24.025 -99.200 -91.000 TYR 59 0.840 24.919 -4.023 17.523 -99.200 -91.000 PHE 67 1.000 25.830 -12.183 16.393 -99.200 -91.000 TYR 79 0.840 18.080 -6.419 4.824 -99.200 -91.000 TYR 93 0.840 20.496 -16.374 17.132 -99.200 -91.000 TYR 94 0.840 11.958 -18.341 19.107 -99.200 -91.000 PHE 102 1.000 16.688 -0.252 21.168 -99.200 -91.000 TYR 109 0.840 9.839 -7.031 21.539 -99.200 -91.000 TRP 112 1.040 7.723 -14.693 19.348 -99.200 -91.000 TRP6 112 1.020 9.400 -13.603 20.611 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bseE1 VAL 2 HA 0.03 -0.10 0.23 -0.75 4.13 3.54 2bseE1 VAL 2 HB 0.02 -0.01 -0.02 -0.04 2.12 2.07 2bseE1 VAL 2 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 2bseE1 VAL 2 HG23 0.02 -0.00 0.02 -0.04 0.95 0.95 2bseE1 GLN 3 H 0.05 0.07 0.13 -0.55 8.47 8.17 2bseE1 GLN 3 HA 0.06 0.13 0.80 -0.75 4.36 4.60 2bseE1 GLN 3 HB2 0.07 -0.02 0.24 -0.04 2.15 2.40 2bseE1 GLN 3 HB3 0.09 -0.09 0.07 -0.04 2.02 2.05 2bseE1 GLN 3 HG2 0.06 0.01 0.02 -0.04 2.40 2.44 2bseE1 GLN 3 HG3 0.08 0.22 0.13 -0.04 2.39 2.78 2bseE1 GLN 3 HE21 0.05 -0.05 -0.04 -0.04 6.97 6.89 2bseE1 GLN 3 HE22 0.04 0.05 -0.07 -0.04 7.69 7.68 2bseE1 LEU 4 H 0.04 0.12 0.14 -0.55 8.37 8.12 2bseE1 LEU 4 HA 0.02 0.42 1.04 -0.75 4.35 5.07 2bseE1 LEU 4 HB2 -0.03 -0.07 -0.09 -0.04 1.64 1.42 2bseE1 LEU 4 HB3 -0.06 0.01 -0.08 -0.04 1.64 1.46 2bseE1 LEU 4 HG 0.04 -0.11 -0.32 -0.04 1.64 1.20 2bseE1 LEU 4 HD13 -0.12 -0.03 -0.40 -0.04 0.93 0.33 2bseE1 LEU 4 HD23 0.02 0.06 -0.15 -0.04 0.89 0.78 2bseE1 GLN 5 H -0.00 0.50 0.22 -0.55 8.47 8.64 2bseE1 GLN 5 HA 0.01 0.13 0.94 -0.75 4.36 4.69 2bseE1 GLN 5 HB2 0.02 0.00 0.07 -0.04 2.15 2.20 2bseE1 GLN 5 HB3 0.02 0.01 -0.03 -0.04 2.02 1.98 2bseE1 GLN 5 HG2 0.02 0.07 0.01 -0.04 2.40 2.47 2bseE1 GLN 5 HG3 0.02 0.02 -0.22 -0.04 2.39 2.17 2bseE1 GLN 5 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 2bseE1 GLN 5 HE22 0.02 -0.00 -0.08 -0.04 7.69 7.58 2bseE1 GLU 6 H 0.02 0.15 0.17 -0.55 8.60 8.38 2bseE1 GLU 6 HA 0.08 0.34 1.02 -0.75 4.29 4.98 2bseE1 GLU 6 HB2 0.03 -0.01 0.10 -0.04 2.09 2.18 2bseE1 GLU 6 HB3 0.11 0.12 0.04 -0.04 1.99 2.21 2bseE1 GLU 6 HG2 0.06 0.08 0.02 -0.04 2.34 2.45 2bseE1 GLU 6 HG3 -0.02 -0.10 -0.07 -0.04 2.34 2.10 2bseE1 SER 7 H 0.09 0.51 0.38 -0.55 8.46 8.89 2bseE1 SER 7 HA 0.03 0.19 0.66 -0.75 4.49 4.61 2bseE1 SER 7 HB2 0.03 -0.06 0.16 -0.04 3.95 4.03 2bseE1 SER 7 HB3 0.03 0.07 -0.08 -0.04 3.93 3.91 2bseE1 GLY 8 H 0.00 0.10 0.19 -0.55 8.43 8.18 2bseE1 GLY 8 HA2 -0.02 0.02 0.41 -0.51 4.01 3.91 2bseE1 GLY 8 HA3 -0.04 0.16 0.73 -0.51 4.01 4.35 2bseE1 GLY 9 H -0.10 0.22 0.25 -0.55 8.43 8.26 2bseE1 GLY 9 HA2 -0.12 -0.01 0.31 -0.51 4.01 3.67 2bseE1 GLY 9 HA3 -0.07 0.12 0.49 -0.51 4.01 4.03 2bseE1 GLY 10 H -0.04 0.38 0.32 -0.55 8.43 8.54 2bseE1 GLY 10 HA2 -0.02 0.02 0.33 -0.51 4.01 3.83 2bseE1 GLY 10 HA3 -0.03 0.14 0.96 -0.51 4.01 4.57 2bseE1 LEU 11 H -0.02 0.16 0.19 -0.55 8.37 8.15 2bseE1 LEU 11 HA -0.01 0.20 0.88 -0.75 4.35 4.67 2bseE1 LEU 11 HB2 -0.01 -0.02 0.15 -0.04 1.64 1.72 2bseE1 LEU 11 HB3 -0.01 0.01 -0.05 -0.04 1.64 1.55 2bseE1 LEU 11 HG -0.00 -0.03 -0.08 -0.04 1.64 1.49 2bseE1 LEU 11 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 2bseE1 LEU 11 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.85 2bseE1 VAL 12 H -0.01 0.41 0.32 -0.55 8.24 8.41 2bseE1 VAL 12 HA -0.02 0.08 0.74 -0.75 4.13 4.18 2bseE1 VAL 12 HB -0.05 0.03 -0.36 -0.04 2.12 1.71 2bseE1 VAL 12 HG13 -0.03 0.06 -0.20 -0.04 0.97 0.77 2bseE1 VAL 12 HG23 -0.04 0.02 0.02 -0.04 0.95 0.92 2bseE1 GLN 13 H -0.02 0.11 0.15 -0.55 8.47 8.17 2bseE1 GLN 13 HA -0.01 0.05 0.63 -0.75 4.36 4.27 2bseE1 GLN 13 HB2 -0.01 -0.00 0.08 -0.04 2.15 2.17 2bseE1 GLN 13 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 2bseE1 GLN 13 HG2 -0.01 -0.01 -0.00 -0.04 2.40 2.34 2bseE1 GLN 13 HG3 -0.01 -0.07 -0.03 -0.04 2.39 2.23 2bseE1 GLN 13 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 2bseE1 GLN 13 HE22 -0.01 0.00 0.00 -0.04 7.69 7.65 2bseE1 ALA 14 H -0.00 0.09 0.13 -0.55 8.40 8.07 2bseE1 ALA 14 HA 0.00 0.14 0.54 -0.75 4.34 4.26 2bseE1 ALA 14 HB3 0.00 0.03 0.19 -0.04 1.41 1.59 2bseE1 GLY 15 H 0.00 0.50 0.20 -0.55 8.43 8.59 2bseE1 GLY 15 HA2 0.00 -0.07 0.31 -0.51 4.01 3.74 2bseE1 GLY 15 HA3 -0.00 0.08 0.48 -0.51 4.01 4.06 2bseE1 GLY 16 H -0.01 0.27 -0.41 -0.55 8.43 7.73 2bseE1 GLY 16 HA2 -0.02 0.12 0.45 -0.51 4.01 4.06 2bseE1 GLY 16 HA3 -0.02 0.01 0.26 -0.51 4.01 3.75 2bseE1 SER 17 H -0.04 0.21 0.20 -0.55 8.46 8.28 2bseE1 SER 17 HA -0.08 0.31 0.86 -0.75 4.49 4.83 2bseE1 SER 17 HB2 -0.05 -0.09 0.02 -0.04 3.95 3.79 2bseE1 SER 17 HB3 -0.08 -0.01 0.02 -0.04 3.93 3.82 2bseE1 LEU 18 H -0.16 0.52 0.30 -0.55 8.37 8.48 2bseE1 LEU 18 HA -0.11 0.09 0.71 -0.75 4.35 4.28 2bseE1 LEU 18 HB2 -0.13 -0.01 -0.35 -0.04 1.64 1.11 2bseE1 LEU 18 HB3 -0.24 -0.01 -0.08 -0.04 1.64 1.27 2bseE1 LEU 18 HG -0.15 -0.02 0.01 -0.04 1.64 1.44 2bseE1 LEU 18 HD13 -0.08 0.02 -0.07 -0.04 0.93 0.76 2bseE1 LEU 18 HD23 -0.14 -0.02 -0.18 -0.04 0.89 0.51 2bseE1 ARG 19 H -0.12 0.16 0.21 -0.55 8.46 8.16 2bseE1 ARG 19 HA -0.20 0.42 1.19 -0.75 4.34 4.99 2bseE1 ARG 19 HB2 -0.08 -0.04 0.02 -0.04 1.90 1.77 2bseE1 ARG 19 HB3 -0.05 -0.03 -0.02 -0.04 1.80 1.66 2bseE1 ARG 19 HG2 -0.04 0.03 -0.04 -0.04 1.67 1.58 2bseE1 ARG 19 HG3 -0.07 -0.01 -0.06 -0.04 1.67 1.49 2bseE1 ARG 19 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.07 2bseE1 ARG 19 HD3 0.07 -0.02 -0.14 -0.04 3.22 3.08 2bseE1 LEU 20 H -0.25 0.49 0.35 -0.55 8.37 8.41 2bseE1 LEU 20 HA -0.14 0.23 1.01 -0.75 4.35 4.70 2bseE1 LEU 20 HB2 -0.89 -0.02 0.10 -0.04 1.64 0.78 2bseE1 LEU 20 HB3 -0.61 0.04 -0.03 -0.04 1.64 0.99 2bseE1 LEU 20 HG -0.46 -0.05 -0.33 -0.04 1.64 0.76 2bseE1 LEU 20 HD13 -0.89 -0.00 -0.11 -0.04 0.93 -0.11 2bseE1 LEU 20 HD23 -0.15 0.01 -0.03 -0.04 0.89 0.68 2bseE1 SER 21 H 0.07 0.47 0.26 -0.55 8.46 8.70 2bseE1 SER 21 HA 0.09 0.30 1.05 -0.75 4.49 5.17 2bseE1 SER 21 HB2 0.07 -0.04 -0.02 -0.04 3.95 3.92 2bseE1 SER 21 HB3 0.01 0.02 -0.08 -0.04 3.93 3.85 2bseE1 CYS 22 H 0.01 0.25 0.15 -0.55 8.50 8.37 2bseE1 CYS 22 HA 0.03 0.41 0.78 -0.75 4.58 5.05 2bseE1 CYS 22 HB2 0.03 0.05 -0.17 -0.04 2.97 2.84 2bseE1 CYS 22 HB3 -0.29 -0.02 0.07 -0.04 2.97 2.69 2bseE1 THR 23 H 0.00 0.36 0.26 -0.55 8.28 8.35 2bseE1 THR 23 HA 0.02 0.28 1.07 -0.75 4.39 5.01 2bseE1 THR 23 HB 0.02 0.20 0.06 -0.04 4.32 4.56 2bseE1 THR 23 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 2bseE1 ALA 24 H 0.05 0.57 0.34 -0.55 8.40 8.81 2bseE1 ALA 24 HA 0.07 0.29 1.08 -0.75 4.34 5.02 2bseE1 ALA 24 HB3 0.23 -0.01 0.05 -0.04 1.41 1.63 2bseE1 SER 25 H 0.03 0.49 0.25 -0.55 8.46 8.69 2bseE1 SER 25 HA -0.01 0.05 0.49 -0.75 4.49 4.26 2bseE1 SER 25 HB2 -0.01 -0.07 0.10 -0.04 3.95 3.93 2bseE1 SER 25 HB3 0.01 0.03 0.09 -0.04 3.93 4.03 2bseE1 ARG 26 H -0.04 0.17 -0.06 -0.55 8.46 7.98 2bseE1 ARG 26 HA -0.17 0.12 0.75 -0.75 4.34 4.29 2bseE1 ARG 26 HB2 -0.05 0.02 -0.32 -0.04 1.90 1.52 2bseE1 ARG 26 HB3 -0.06 -0.04 -0.14 -0.04 1.80 1.52 2bseE1 ARG 26 HG2 -0.13 -0.07 0.12 -0.04 1.67 1.55 2bseE1 ARG 26 HG3 -0.06 0.01 -0.01 -0.04 1.67 1.57 2bseE1 ARG 26 HD2 -0.09 0.09 -0.24 -0.04 3.22 2.95 2bseE1 ARG 26 HD3 -0.06 -0.02 -0.02 -0.04 3.22 3.08 2bseE1 ARG 27 H -0.36 0.19 0.13 -0.55 8.46 7.87 2bseE1 ARG 27 HA -1.67 0.09 0.83 -0.75 4.34 2.84 2bseE1 ARG 27 HB2 -0.53 0.03 0.13 -0.04 1.90 1.49 2bseE1 ARG 27 HB3 -0.46 -0.00 -0.01 -0.04 1.80 1.28 2bseE1 ARG 27 HG2 -0.93 0.03 0.07 -0.04 1.67 0.79 2bseE1 ARG 27 HG3 -2.47 0.03 0.04 -0.04 1.67 -0.77 2bseE1 ARG 27 HD2 -0.81 0.03 -0.02 -0.04 3.22 2.37 2bseE1 ARG 27 HD3 -0.46 0.03 0.00 -0.04 3.22 2.76 2bseE1 THR 28 H -0.17 0.12 0.10 -0.55 8.28 7.77 2bseE1 THR 28 HA -0.02 0.21 0.66 -0.75 4.39 4.50 2bseE1 THR 28 HB 0.11 0.04 0.10 -0.04 4.32 4.52 2bseE1 THR 28 HG23 0.18 0.02 -0.09 -0.04 1.22 1.30 2bseE1 GLY 29 H 0.01 0.11 -0.03 -0.55 8.43 7.97 2bseE1 GLY 29 HA2 0.00 0.07 0.21 -0.51 4.01 3.78 2bseE1 GLY 29 HA3 0.06 0.14 0.59 -0.51 4.01 4.29 2bseE1 SER 30 H 0.05 0.17 0.10 -0.55 8.46 8.23 2bseE1 SER 30 HA 0.10 0.09 0.51 -0.75 4.49 4.43 2bseE1 SER 30 HB2 0.08 -0.06 0.13 -0.04 3.95 4.05 2bseE1 SER 30 HB3 0.04 0.06 0.09 -0.04 3.93 4.08 2bseE1 ASN 31 H 0.15 0.16 0.16 -0.55 8.53 8.45 2bseE1 ASN 31 HA 0.17 -0.02 0.34 -0.75 4.76 4.50 2bseE1 ASN 31 HB2 0.03 0.11 -0.19 -0.04 2.88 2.79 2bseE1 ASN 31 HB3 -0.05 -0.10 0.16 -0.04 2.79 2.76 2bseE1 ASN 31 HD21 0.13 0.07 -0.04 -0.04 7.03 7.14 2bseE1 ASN 31 HD22 0.09 -0.03 -0.10 -0.04 7.74 7.65 2bseE1 TRP 32 H 0.33 0.03 -0.07 -0.55 7.97 7.71 2bseE1 TRP 32 HA -0.01 0.21 0.52 -0.75 4.62 4.59 2bseE1 TRP 32 HB2 -0.04 0.19 0.13 -0.04 3.23 3.47 2bseE1 TRP 32 HB3 0.00 -0.15 0.18 -0.04 3.23 3.23 2bseE1 TRP 32 HD1 -1.09 -0.08 -0.11 -0.04 7.22 5.89 2bseE1 TRP 32 HE1 -0.61 0.04 -0.14 -0.04 10.20 9.45 2bseE1 TRP 32 HE3 -0.05 0.03 -0.09 -0.04 7.59 7.45 2bseE1 TRP 32 HZ2 -0.13 0.04 -0.05 -0.04 7.44 7.26 2bseE1 TRP 32 HZ3 -0.03 -0.04 -0.04 -0.04 7.13 6.97 2bseE1 TRP 32 HH2 -0.04 0.08 -0.00 -0.04 7.19 7.19 2bseE1 CYS 33 H -0.56 0.74 0.50 -0.55 8.50 8.64 2bseE1 CYS 33 HA 0.02 0.33 1.18 -0.75 4.58 5.36 2bseE1 CYS 33 HB2 -0.10 0.07 0.08 -0.04 2.97 2.98 2bseE1 CYS 33 HB3 0.12 -0.02 -0.13 -0.04 2.97 2.90 2bseE1 MET 34 H 0.08 0.46 0.35 -0.55 8.47 8.82 2bseE1 MET 34 HA -0.21 0.36 1.06 -0.75 4.52 4.97 2bseE1 MET 34 HB2 0.10 -0.04 -0.01 -0.04 2.15 2.16 2bseE1 MET 34 HB3 -0.18 0.04 0.04 -0.04 2.03 1.90 2bseE1 MET 34 HG2 -0.68 -0.01 -0.52 -0.04 2.63 1.38 2bseE1 MET 34 HG3 0.14 -0.03 -0.19 -0.04 2.56 2.44 2bseE1 MET 34 HE3 0.19 0.03 -0.23 -0.04 2.10 2.04 2bseE1 GLY 35 H -0.30 0.52 0.35 -0.55 8.43 8.45 2bseE1 GLY 35 HA2 0.07 0.01 0.48 -0.51 4.01 4.06 2bseE1 GLY 35 HA3 -0.01 0.14 0.55 -0.51 4.01 4.17 2bseE1 TRP 36 H 0.15 0.64 0.37 -0.55 7.97 8.59 2bseE1 TRP 36 HA 0.00 0.37 1.11 -0.75 4.62 5.34 2bseE1 TRP 36 HB2 0.06 -0.07 -0.05 -0.04 3.23 3.13 2bseE1 TRP 36 HB3 0.20 0.03 -0.15 -0.04 3.23 3.27 2bseE1 TRP 36 HD1 0.09 -0.06 -0.57 -0.04 7.22 6.64 2bseE1 TRP 36 HE1 -0.05 0.01 -0.23 -0.04 10.20 9.89 2bseE1 TRP 36 HE3 -0.01 -0.07 -0.30 -0.04 7.59 7.17 2bseE1 TRP 36 HZ2 -0.06 0.06 -0.34 -0.04 7.44 7.06 2bseE1 TRP 36 HZ3 -0.01 -0.03 -0.40 -0.04 7.13 6.65 2bseE1 TRP 36 HH2 -0.07 0.22 -0.24 -0.04 7.19 7.06 2bseE1 PHE 37 H 0.35 0.60 0.33 -0.55 8.34 9.07 2bseE1 PHE 37 HA 0.14 0.15 1.02 -0.75 4.62 5.18 2bseE1 PHE 37 HB2 0.05 0.03 0.07 -0.04 3.15 3.26 2bseE1 PHE 37 HB3 0.18 -0.02 -0.13 -0.04 3.06 3.06 2bseE1 PHE 37 HD2 -0.06 -0.02 -0.37 -0.04 7.28 6.79 2bseE1 PHE 37 HE2 -0.39 0.08 -0.23 -0.04 7.38 6.79 2bseE1 PHE 37 HZ 0.08 0.15 -0.33 -0.04 7.32 7.18 2bseE1 ARG 38 H 0.19 0.82 0.33 -0.55 8.46 9.24 2bseE1 ARG 38 HA -0.21 0.16 0.82 -0.75 4.34 4.36 2bseE1 ARG 38 HB2 0.05 -0.05 -0.06 -0.04 1.90 1.80 2bseE1 ARG 38 HB3 0.03 -0.01 0.15 -0.04 1.80 1.93 2bseE1 ARG 38 HG2 -0.06 -0.02 -0.21 -0.04 1.67 1.34 2bseE1 ARG 38 HG3 -0.40 0.05 -0.16 -0.04 1.67 1.11 2bseE1 ARG 38 HD2 0.20 0.08 -0.12 -0.04 3.22 3.34 2bseE1 ARG 38 HD3 0.15 -0.07 -0.10 -0.04 3.22 3.17 2bseE1 GLN 39 H 0.02 0.35 0.07 -0.55 8.47 8.37 2bseE1 GLN 39 HA 0.08 0.15 0.80 -0.75 4.36 4.63 2bseE1 GLN 39 HB2 0.18 -0.05 0.01 -0.04 2.15 2.25 2bseE1 GLN 39 HB3 0.22 0.01 0.18 -0.04 2.02 2.39 2bseE1 GLN 39 HG2 0.08 0.06 -0.24 -0.04 2.40 2.26 2bseE1 GLN 39 HG3 0.07 0.15 -0.00 -0.04 2.39 2.57 2bseE1 GLN 39 HE21 0.15 -0.01 -0.02 -0.04 6.97 7.05 2bseE1 GLN 39 HE22 0.13 -0.07 -0.06 -0.04 7.69 7.66 2bseE1 LEU 40 H 0.03 0.17 -0.10 -0.55 8.37 7.92 2bseE1 LEU 40 HA 0.00 0.20 0.64 -0.75 4.35 4.43 2bseE1 LEU 40 HB2 0.02 -0.07 -0.02 -0.04 1.64 1.52 2bseE1 LEU 40 HB3 0.01 0.03 0.03 -0.04 1.64 1.67 2bseE1 LEU 40 HG -0.00 -0.07 -0.17 -0.04 1.64 1.36 2bseE1 LEU 40 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 2bseE1 LEU 40 HD23 0.01 0.05 -0.06 -0.04 0.89 0.85 2bseE1 ALA 41 H 0.02 0.21 0.13 -0.55 8.40 8.22 2bseE1 ALA 41 HA 0.03 0.03 0.29 -0.75 4.34 3.94 2bseE1 ALA 41 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 2bseE1 GLY 42 H 0.03 0.23 0.26 -0.55 8.43 8.40 2bseE1 GLY 42 HA2 0.02 -0.03 0.38 -0.51 4.01 3.88 2bseE1 GLY 42 HA3 0.02 0.12 0.78 -0.51 4.01 4.42 2bseE1 LYS 43 H 0.02 0.23 -0.48 -0.55 8.42 7.64 2bseE1 LYS 43 HA 0.02 0.08 0.41 -0.75 4.32 4.07 2bseE1 LYS 43 HB2 0.02 -0.07 -0.09 -0.04 1.87 1.70 2bseE1 LYS 43 HB3 0.03 0.07 -0.01 -0.04 1.79 1.83 2bseE1 LYS 43 HG2 0.02 0.02 -0.09 -0.04 1.46 1.36 2bseE1 LYS 43 HG3 0.02 -0.00 -0.04 -0.04 1.46 1.40 2bseE1 LYS 43 HD2 0.02 -0.14 0.13 -0.04 1.69 1.65 2bseE1 LYS 43 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2bseE1 LYS 43 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 2bseE1 LYS 43 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 2bseE1 GLU 44 H 0.03 0.07 0.14 -0.55 8.60 8.29 2bseE1 GLU 44 HA 0.03 0.16 0.66 -0.75 4.29 4.39 2bseE1 GLU 44 HB2 0.03 -0.08 0.18 -0.04 2.09 2.18 2bseE1 GLU 44 HB3 0.04 0.10 0.00 -0.04 1.99 2.08 2bseE1 GLU 44 HG2 0.01 0.03 0.01 -0.04 2.34 2.36 2bseE1 GLU 44 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 2bseE1 PRO 45 HA 0.13 0.22 0.43 -0.51 4.44 4.70 2bseE1 PRO 45 HB2 0.09 -0.01 -0.04 -0.04 2.28 2.27 2bseE1 PRO 45 HB3 0.17 -0.02 -0.08 -0.04 2.02 2.04 2bseE1 PRO 45 HG2 -0.01 0.02 0.06 -0.04 2.03 2.05 2bseE1 PRO 45 HG3 0.06 0.05 0.07 -0.04 2.03 2.17 2bseE1 PRO 45 HD2 0.02 0.04 0.22 -0.04 3.68 3.92 2bseE1 PRO 45 HD3 0.03 0.33 0.34 -0.04 3.65 4.31 2bseE1 GLU 46 H 0.21 0.32 0.23 -0.55 8.60 8.82 2bseE1 GLU 46 HA 0.21 0.16 0.83 -0.75 4.29 4.73 2bseE1 GLU 46 HB2 0.08 -0.01 0.02 -0.04 2.09 2.13 2bseE1 GLU 46 HB3 0.09 0.11 -0.10 -0.04 1.99 2.05 2bseE1 GLU 46 HG2 0.08 0.25 0.18 -0.04 2.34 2.81 2bseE1 GLU 46 HG3 0.06 -0.10 -0.12 -0.04 2.34 2.14 2bseE1 LEU 47 H 0.03 0.18 0.13 -0.55 8.37 8.17 2bseE1 LEU 47 HA -0.89 0.10 0.64 -0.75 4.35 3.44 2bseE1 LEU 47 HB2 -0.33 0.10 0.10 -0.04 1.64 1.47 2bseE1 LEU 47 HB3 -0.17 -0.07 0.04 -0.04 1.64 1.40 2bseE1 LEU 47 HG -0.26 0.19 -0.10 -0.04 1.64 1.44 2bseE1 LEU 47 HD13 -0.19 -0.04 -0.37 -0.04 0.93 0.29 2bseE1 LEU 47 HD23 -0.82 -0.01 -0.11 -0.04 0.89 -0.09 2bseE1 VAL 48 H -0.09 0.56 0.43 -0.55 8.24 8.60 2bseE1 VAL 48 HA 0.07 0.08 0.74 -0.75 4.13 4.27 2bseE1 VAL 48 HB 0.12 0.04 -0.02 -0.04 2.12 2.21 2bseE1 VAL 48 HG13 0.35 0.05 -0.19 -0.04 0.97 1.14 2bseE1 VAL 48 HG23 0.09 -0.02 -0.02 -0.04 0.95 0.96 2bseE1 VAL 49 H 0.06 0.34 0.23 -0.55 8.24 8.31 2bseE1 VAL 49 HA -0.06 0.35 0.76 -0.75 4.13 4.43 2bseE1 VAL 49 HB 0.24 0.01 -0.32 -0.04 2.12 2.00 2bseE1 VAL 49 HG13 0.32 -0.02 -0.12 -0.04 0.97 1.11 2bseE1 VAL 49 HG23 0.01 0.02 0.03 -0.04 0.95 0.96 2bseE1 ALA 50 H -0.20 0.55 0.35 -0.55 8.40 8.55 2bseE1 ALA 50 HA 0.06 0.20 0.68 -0.75 4.34 4.52 2bseE1 ALA 50 HB3 -0.05 0.01 -0.16 -0.04 1.41 1.17 2bseE1 LEU 51 H 0.18 0.55 0.30 -0.55 8.37 8.86 2bseE1 LEU 51 HA 0.21 0.25 0.99 -0.75 4.35 5.04 2bseE1 LEU 51 HB2 0.07 0.01 -0.18 -0.04 1.64 1.49 2bseE1 LEU 51 HB3 0.11 -0.01 0.03 -0.04 1.64 1.73 2bseE1 LEU 51 HG 0.05 0.10 -0.10 -0.04 1.64 1.65 2bseE1 LEU 51 HD13 0.00 -0.01 -0.21 -0.04 0.93 0.67 2bseE1 LEU 51 HD23 -0.27 -0.04 -0.37 -0.04 0.89 0.17 2bseE1 ASN 52 H 0.27 0.71 0.30 -0.55 8.53 9.26 2bseE1 ASN 52 HA 0.16 0.29 0.94 -0.75 4.76 5.39 2bseE1 ASN 52 HB2 -0.12 0.09 0.05 -0.04 2.88 2.85 2bseE1 ASN 52 HB3 0.14 -0.18 0.13 -0.04 2.79 2.83 2bseE1 ASN 52 HD21 -0.15 -0.03 -0.05 -0.04 7.03 6.76 2bseE1 ASN 52 HD22 -0.52 0.02 -0.06 -0.04 7.74 7.13 2bseE1 PHE 53 H 0.51 0.83 0.33 -0.55 8.34 9.46 2bseE1 PHE 53 HA 0.16 0.13 0.49 -0.75 4.62 4.64 2bseE1 PHE 53 HB2 0.40 0.04 0.18 -0.04 3.15 3.73 2bseE1 PHE 53 HB3 0.20 0.02 -0.02 -0.04 3.06 3.22 2bseE1 PHE 53 HD2 0.17 0.06 -0.04 -0.04 7.28 7.43 2bseE1 PHE 53 HE2 0.14 -0.03 -0.09 -0.04 7.38 7.36 2bseE1 PHE 53 HZ 0.16 0.06 -0.31 -0.04 7.32 7.20 2bseE1 ASP 54 H 0.31 0.05 0.03 -0.55 8.40 8.24 2bseE1 ASP 54 HA 0.10 0.17 0.48 -0.75 4.63 4.62 2bseE1 ASP 54 HB2 0.30 -0.05 0.11 -0.04 2.71 3.02 2bseE1 ASP 54 HB3 -0.00 0.10 0.07 -0.04 2.70 2.83 2bseE1 TYR 55 H 0.27 -0.04 -0.39 -0.55 8.29 7.57 2bseE1 TYR 55 HA 0.04 0.26 0.78 -0.75 4.56 4.89 2bseE1 TYR 55 HB2 0.02 -0.10 -0.01 -0.04 3.06 2.92 2bseE1 TYR 55 HB3 0.03 0.06 -0.02 -0.04 2.98 3.02 2bseE1 TYR 55 HD2 0.02 -0.08 -0.06 -0.04 7.15 6.99 2bseE1 TYR 55 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.77 2bseE1 ASP 56 H 0.13 0.17 -0.12 -0.55 8.40 8.03 2bseE1 ASP 56 HA 0.04 0.07 0.35 -0.75 4.63 4.34 2bseE1 ASP 56 HB2 0.04 -0.01 -0.25 -0.04 2.71 2.45 2bseE1 ASP 56 HB3 0.06 0.09 0.18 -0.04 2.70 2.99 2bseE1 MET 57 H 0.16 0.06 0.03 -0.55 8.47 8.17 2bseE1 MET 57 HA 0.12 0.23 0.88 -0.75 4.52 5.00 2bseE1 MET 57 HB2 0.16 -0.12 -0.08 -0.04 2.15 2.07 2bseE1 MET 57 HB3 0.19 0.04 -0.01 -0.04 2.03 2.20 2bseE1 MET 57 HG2 0.11 0.00 0.08 -0.04 2.63 2.79 2bseE1 MET 57 HG3 0.13 0.20 -0.25 -0.04 2.56 2.60 2bseE1 MET 57 HE3 0.20 0.05 -0.03 -0.04 2.10 2.27 2bseE1 THR 58 H 0.11 0.22 0.21 -0.55 8.28 8.27 2bseE1 THR 58 HA 0.03 0.23 1.11 -0.75 4.39 5.01 2bseE1 THR 58 HB -0.48 0.06 0.08 -0.04 4.32 3.94 2bseE1 THR 58 HG23 0.05 0.01 -0.11 -0.04 1.22 1.12 2bseE1 TYR 59 H -0.40 0.67 0.36 -0.55 8.29 8.36 2bseE1 TYR 59 HA -0.30 0.17 0.77 -0.75 4.56 4.44 2bseE1 TYR 59 HB2 -0.97 0.02 -0.06 -0.04 3.06 2.01 2bseE1 TYR 59 HB3 -0.93 -0.08 -0.02 -0.04 2.98 1.91 2bseE1 TYR 59 HD2 -0.23 -0.06 -0.27 -0.04 7.15 6.56 2bseE1 TYR 59 HE2 -0.08 0.08 -0.19 -0.04 6.85 6.62 2bseE1 TYR 60 H -0.64 0.25 0.13 -0.55 8.29 7.47 2bseE1 TYR 60 HA -0.31 0.26 0.89 -0.75 4.56 4.64 2bseE1 TYR 60 HB2 -0.24 -0.03 0.02 -0.04 3.06 2.76 2bseE1 TYR 60 HB3 -0.19 0.06 -0.02 -0.04 2.98 2.79 2bseE1 TYR 60 HD2 -0.05 0.00 -0.05 -0.04 7.15 7.01 2bseE1 TYR 60 HE2 0.02 -0.06 -0.14 -0.04 6.85 6.64 2bseE1 ALA 61 H -0.12 0.46 0.23 -0.55 8.40 8.42 2bseE1 ALA 61 HA -0.17 0.12 0.69 -0.75 4.34 4.22 2bseE1 ALA 61 HB3 -0.02 0.02 0.17 -0.04 1.41 1.54 2bseE1 ASP 62 H -0.04 0.19 0.18 -0.55 8.40 8.18 2bseE1 ASP 62 HA -0.07 0.10 0.36 -0.75 4.63 4.27 2bseE1 ASP 62 HB2 -0.02 -0.03 0.15 -0.04 2.71 2.76 2bseE1 ASP 62 HB3 -0.03 0.06 0.03 -0.04 2.70 2.72 2bseE1 SER 63 H -0.06 0.04 -0.21 -0.55 8.46 7.68 2bseE1 SER 63 HA -0.08 0.13 0.41 -0.75 4.49 4.20 2bseE1 SER 63 HB2 -0.09 0.06 -0.08 -0.04 3.95 3.79 2bseE1 SER 63 HB3 -0.05 0.03 0.06 -0.04 3.93 3.93 2bseE1 VAL 64 H -0.17 0.24 -0.33 -0.55 8.24 7.44 2bseE1 VAL 64 HA -0.40 0.27 0.90 -0.75 4.13 4.15 2bseE1 VAL 64 HB -1.25 -0.05 0.13 -0.04 2.12 0.91 2bseE1 VAL 64 HG13 -0.56 -0.01 -0.15 -0.04 0.97 0.21 2bseE1 VAL 64 HG23 -0.11 -0.02 -0.00 -0.04 0.95 0.78 2bseE1 LYS 65 H -0.15 0.26 -0.20 -0.55 8.42 7.78 2bseE1 LYS 65 HA -0.22 -0.05 0.41 -0.75 4.32 3.70 2bseE1 LYS 65 HB2 -0.11 0.09 0.12 -0.04 1.87 1.94 2bseE1 LYS 65 HB3 -0.10 0.01 0.07 -0.04 1.79 1.72 2bseE1 LYS 65 HG2 -0.09 -0.00 -0.04 -0.04 1.46 1.28 2bseE1 LYS 65 HG3 -0.12 -0.05 -0.00 -0.04 1.46 1.25 2bseE1 LYS 65 HD2 -0.09 0.05 -0.19 -0.04 1.69 1.41 2bseE1 LYS 65 HD3 -0.07 -0.01 -0.03 -0.04 1.68 1.52 2bseE1 LYS 65 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2bseE1 LYS 65 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 2bseE1 GLY 66 H -0.36 0.16 0.23 -0.55 8.43 7.91 2bseE1 GLY 66 HA2 -0.18 -0.01 0.37 -0.51 4.01 3.68 2bseE1 GLY 66 HA3 -0.12 0.12 0.54 -0.51 4.01 4.04 2bseE1 ARG 67 H -0.13 0.31 -0.49 -0.55 8.46 7.60 2bseE1 ARG 67 HA 0.00 0.10 0.71 -0.75 4.34 4.40 2bseE1 ARG 67 HB2 -0.11 -0.03 0.06 -0.04 1.90 1.78 2bseE1 ARG 67 HB3 0.08 0.27 0.09 -0.04 1.80 2.21 2bseE1 ARG 67 HG2 -0.03 -0.04 -0.03 -0.04 1.67 1.53 2bseE1 ARG 67 HG3 -0.08 -0.02 -0.19 -0.04 1.67 1.35 2bseE1 ARG 67 HD2 -0.08 -0.04 -0.01 -0.04 3.22 3.04 2bseE1 ARG 67 HD3 -0.18 -0.01 -0.01 -0.04 3.22 2.99 2bseE1 PHE 68 H 0.03 0.30 0.17 -0.55 8.34 8.29 2bseE1 PHE 68 HA -0.07 0.25 0.93 -0.75 4.62 4.97 2bseE1 PHE 68 HB2 0.00 0.02 0.11 -0.04 3.15 3.24 2bseE1 PHE 68 HB3 0.05 -0.04 -0.06 -0.04 3.06 2.96 2bseE1 PHE 68 HD2 -0.03 -0.03 -0.35 -0.04 7.28 6.82 2bseE1 PHE 68 HE2 -0.02 0.04 -0.12 -0.04 7.38 7.23 2bseE1 PHE 68 HZ -0.04 0.01 -0.10 -0.04 7.32 7.15 2bseE1 THR 69 H 0.01 0.63 0.28 -0.55 8.28 8.66 2bseE1 THR 69 HA 0.18 0.10 0.83 -0.75 4.39 4.74 2bseE1 THR 69 HB 0.01 -0.07 0.07 -0.04 4.32 4.30 2bseE1 THR 69 HG23 0.06 0.01 -0.07 -0.04 1.22 1.17 2bseE1 VAL 70 H 0.35 0.19 0.14 -0.55 8.24 8.36 2bseE1 VAL 70 HA 0.14 0.45 1.17 -0.75 4.13 5.13 2bseE1 VAL 70 HB 0.07 -0.04 0.04 -0.04 2.12 2.15 2bseE1 VAL 70 HG13 0.13 -0.01 -0.26 -0.04 0.97 0.78 2bseE1 VAL 70 HG23 0.20 -0.00 -0.19 -0.04 0.95 0.92 2bseE1 SER 71 H 0.18 0.56 0.37 -0.55 8.46 9.03 2bseE1 SER 71 HA 0.07 0.12 0.67 -0.75 4.49 4.60 2bseE1 SER 71 HB2 0.06 0.07 0.14 -0.04 3.95 4.18 2bseE1 SER 71 HB3 0.07 0.06 -0.14 -0.04 3.93 3.87 2bseE1 ARG 72 H 0.04 0.20 0.17 -0.55 8.46 8.33 2bseE1 ARG 72 HA 0.29 0.22 0.86 -0.75 4.34 4.96 2bseE1 ARG 72 HB2 0.02 -0.13 0.16 -0.04 1.90 1.90 2bseE1 ARG 72 HB3 -0.22 0.03 0.01 -0.04 1.80 1.58 2bseE1 ARG 72 HG2 -0.18 -0.03 -0.02 -0.04 1.67 1.40 2bseE1 ARG 72 HG3 -0.05 0.09 -0.19 -0.04 1.67 1.47 2bseE1 ARG 72 HD2 -1.01 -0.04 -0.04 -0.04 3.22 2.09 2bseE1 ARG 72 HD3 -0.40 0.02 -0.03 -0.04 3.22 2.78 2bseE1 ASP 73 H 0.23 0.07 0.09 -0.55 8.40 8.25 2bseE1 ASP 73 HA 0.08 0.27 0.95 -0.75 4.63 5.17 2bseE1 ASP 73 HB2 0.31 0.02 0.04 -0.04 2.71 3.04 2bseE1 ASP 73 HB3 0.15 -0.29 0.18 -0.04 2.70 2.71 2bseE1 SER 74 H 0.14 -0.09 0.06 -0.55 8.46 8.03 2bseE1 SER 74 HA 0.09 0.24 0.55 -0.75 4.49 4.61 2bseE1 SER 74 HB2 0.06 -0.09 0.22 -0.04 3.95 4.09 2bseE1 SER 74 HB3 0.05 0.17 0.13 -0.04 3.93 4.25 2bseE1 GLY 75 H 0.07 0.22 0.16 -0.55 8.43 8.33 2bseE1 GLY 75 HA2 0.07 0.17 0.56 -0.51 4.01 4.29 2bseE1 GLY 75 HA3 0.04 0.10 0.36 -0.51 4.01 4.00 2bseE1 LYS 76 H 0.12 -0.16 -0.39 -0.55 8.42 7.44 2bseE1 LYS 76 HA 0.07 0.15 0.24 -0.75 4.32 4.03 2bseE1 LYS 76 HB2 0.18 -0.14 0.04 -0.04 1.87 1.91 2bseE1 LYS 76 HB3 0.13 0.10 0.02 -0.04 1.79 1.99 2bseE1 LYS 76 HG2 0.09 0.09 0.01 -0.04 1.46 1.61 2bseE1 LYS 76 HG3 0.12 -0.18 0.06 -0.04 1.46 1.42 2bseE1 LYS 76 HD2 0.22 -0.03 -0.01 -0.04 1.69 1.83 2bseE1 LYS 76 HD3 0.17 0.06 -0.03 -0.04 1.68 1.84 2bseE1 LYS 76 HE2 0.08 0.05 -0.02 -0.04 2.99 3.05 2bseE1 LYS 76 HE3 0.08 -0.03 -0.01 -0.04 2.99 2.98 2bseE1 ASN 77 H 0.17 0.11 -0.55 -0.55 8.53 7.71 2bseE1 ASN 77 HA 0.07 -0.00 0.24 -0.75 4.76 4.31 2bseE1 ASN 77 HB2 -0.05 0.12 -0.17 -0.04 2.88 2.73 2bseE1 ASN 77 HB3 -0.02 0.06 0.33 -0.04 2.79 3.12 2bseE1 ASN 77 HD21 -0.60 -0.06 -0.09 -0.04 7.03 6.24 2bseE1 ASN 77 HD22 0.04 -0.06 0.05 -0.04 7.74 7.74 2bseE1 THR 78 H 0.30 0.02 -0.11 -0.55 8.28 7.94 2bseE1 THR 78 HA 0.06 0.38 0.95 -0.75 4.39 5.03 2bseE1 THR 78 HB -0.03 -0.14 -0.12 -0.04 4.32 3.99 2bseE1 THR 78 HG23 -0.32 0.01 -0.28 -0.04 1.22 0.59 2bseE1 VAL 79 H -0.00 0.51 0.24 -0.55 8.24 8.44 2bseE1 VAL 79 HA 0.14 0.26 0.97 -0.75 4.13 4.76 2bseE1 VAL 79 HB 0.09 -0.01 0.02 -0.04 2.12 2.18 2bseE1 VAL 79 HG13 0.41 0.00 -0.30 -0.04 0.97 1.04 2bseE1 VAL 79 HG23 0.31 0.00 -0.17 -0.04 0.95 1.04 2bseE1 TYR 80 H 0.29 0.88 0.36 -0.55 8.29 9.28 2bseE1 TYR 80 HA 0.13 0.29 0.99 -0.75 4.56 5.21 2bseE1 TYR 80 HB2 0.05 -0.02 0.07 -0.04 3.06 3.12 2bseE1 TYR 80 HB3 0.01 0.00 -0.04 -0.04 2.98 2.91 2bseE1 TYR 80 HD2 0.06 0.09 -0.19 -0.04 7.15 7.06 2bseE1 TYR 80 HE2 0.06 -0.06 -0.17 -0.04 6.85 6.64 2bseE1 LEU 81 H -0.09 0.70 0.34 -0.55 8.37 8.77 2bseE1 LEU 81 HA -0.07 0.29 1.06 -0.75 4.35 4.87 2bseE1 LEU 81 HB2 -0.53 -0.02 -0.14 -0.04 1.64 0.92 2bseE1 LEU 81 HB3 -0.98 -0.04 0.14 -0.04 1.64 0.72 2bseE1 LEU 81 HG -0.68 -0.00 -0.28 -0.04 1.64 0.64 2bseE1 LEU 81 HD13 -0.17 0.02 -0.20 -0.04 0.93 0.54 2bseE1 LEU 81 HD23 -0.92 -0.01 -0.15 -0.04 0.89 -0.23 2bseE1 GLN 82 H -0.08 0.77 0.29 -0.55 8.47 8.91 2bseE1 GLN 82 HA -0.18 0.11 0.93 -0.75 4.36 4.46 2bseE1 GLN 82 HB2 -0.06 -0.05 0.02 -0.04 2.15 2.02 2bseE1 GLN 82 HB3 -0.06 0.02 0.17 -0.04 2.02 2.11 2bseE1 GLN 82 HG2 -0.06 -0.01 -0.08 -0.04 2.40 2.21 2bseE1 GLN 82 HG3 -0.09 0.06 -0.29 -0.04 2.39 2.03 2bseE1 GLN 82 HE21 -0.08 -0.06 -0.13 -0.04 6.97 6.66 2bseE1 GLN 82 HE22 -0.09 0.11 -0.12 -0.04 7.69 7.54 2bseE1 MET 83 H -0.30 0.60 0.34 -0.55 8.47 8.56 2bseE1 MET 83 HA -0.55 0.14 0.93 -0.75 4.52 4.29 2bseE1 MET 83 HB2 -0.44 -0.03 0.15 -0.04 2.15 1.78 2bseE1 MET 83 HB3 -0.64 0.03 -0.07 -0.04 2.03 1.30 2bseE1 MET 83 HG2 -2.12 -0.02 -0.16 -0.04 2.63 0.29 2bseE1 MET 83 HG3 -0.81 0.02 -0.26 -0.04 2.56 1.47 2bseE1 MET 83 HE3 -0.53 0.02 -0.19 -0.04 2.10 1.36 2bseE1 ASN 84 H 0.07 0.45 0.18 -0.55 8.53 8.68 2bseE1 ASN 84 HA -0.03 0.21 0.93 -0.75 4.76 5.12 2bseE1 ASN 84 HB2 0.01 0.15 0.08 -0.04 2.88 3.08 2bseE1 ASN 84 HB3 -0.01 -0.06 0.09 -0.04 2.79 2.77 2bseE1 ASN 84 HD21 -0.04 -0.09 -0.16 -0.04 7.03 6.71 2bseE1 ASN 84 HD22 -0.02 0.13 -0.07 -0.04 7.74 7.74 2bseE1 SER 85 H 0.00 0.28 0.09 -0.55 8.46 8.29 2bseE1 SER 85 HA 0.01 0.01 0.32 -0.75 4.49 4.07 2bseE1 SER 85 HB2 0.02 0.11 0.11 -0.04 3.95 4.15 2bseE1 SER 85 HB3 0.00 -0.04 0.13 -0.04 3.93 3.97 2bseE1 LEU 86 H 0.02 0.16 -0.17 -0.55 8.37 7.83 2bseE1 LEU 86 HA 0.10 0.12 0.36 -0.75 4.35 4.18 2bseE1 LEU 86 HB2 0.01 -0.05 -0.08 -0.04 1.64 1.48 2bseE1 LEU 86 HB3 0.03 0.03 -0.20 -0.04 1.64 1.46 2bseE1 LEU 86 HG 0.11 0.04 -0.26 -0.04 1.64 1.49 2bseE1 LEU 86 HD13 -0.05 -0.05 -0.54 -0.04 0.93 0.24 2bseE1 LEU 86 HD23 -0.06 -0.00 -0.26 -0.04 0.89 0.53 2bseE1 LYS 87 H 0.04 0.19 0.19 -0.55 8.42 8.29 2bseE1 LYS 87 HA 0.01 0.16 0.64 -0.75 4.32 4.39 2bseE1 LYS 87 HB2 0.01 0.02 0.10 -0.04 1.87 1.95 2bseE1 LYS 87 HB3 0.01 -0.09 0.07 -0.04 1.79 1.73 2bseE1 LYS 87 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.43 2bseE1 LYS 87 HG3 -0.00 0.13 -0.03 -0.04 1.46 1.52 2bseE1 LYS 87 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.59 2bseE1 LYS 87 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2bseE1 LYS 87 HE2 -0.03 0.08 0.07 -0.04 2.99 3.07 2bseE1 LYS 87 HE3 -0.04 0.02 0.04 -0.04 2.99 2.97 2bseE1 PRO 88 HA 0.02 0.16 0.42 -0.51 4.44 4.53 2bseE1 PRO 88 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 2bseE1 PRO 88 HB3 0.01 0.06 0.05 -0.04 2.02 2.09 2bseE1 PRO 88 HG2 0.01 0.03 0.03 -0.04 2.03 2.05 2bseE1 PRO 88 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 2bseE1 PRO 88 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 2bseE1 PRO 88 HD3 0.01 0.18 0.17 -0.04 3.65 3.97 2bseE1 GLU 89 H 0.02 0.07 -0.47 -0.55 8.60 7.67 2bseE1 GLU 89 HA 0.02 0.21 0.78 -0.75 4.29 4.55 2bseE1 GLU 89 HB2 0.01 0.03 0.14 -0.04 2.09 2.22 2bseE1 GLU 89 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 2bseE1 GLU 89 HG2 0.01 -0.06 -0.12 -0.04 2.34 2.13 2bseE1 GLU 89 HG3 -0.00 0.03 -0.11 -0.04 2.34 2.22 2bseE1 ASP 90 H 0.05 0.42 -0.32 -0.55 8.40 8.01 2bseE1 ASP 90 HA 0.09 0.17 0.69 -0.75 4.63 4.82 2bseE1 ASP 90 HB2 0.11 0.18 0.02 -0.04 2.71 2.98 2bseE1 ASP 90 HB3 0.23 -0.02 0.02 -0.04 2.70 2.89 2bseE1 THR 91 H 0.06 0.10 -0.29 -0.55 8.28 7.61 2bseE1 THR 91 HA 0.11 0.15 0.50 -0.75 4.39 4.39 2bseE1 THR 91 HB 0.04 0.02 0.15 -0.04 4.32 4.49 2bseE1 THR 91 HG23 0.04 -0.11 0.16 -0.04 1.22 1.27 2bseE1 ALA 92 H 0.15 0.51 0.43 -0.55 8.40 8.95 2bseE1 ALA 92 HA -0.01 0.04 0.56 -0.75 4.34 4.18 2bseE1 ALA 92 HB3 -0.26 0.04 -0.23 -0.04 1.41 0.91 2bseE1 ILE 93 H -0.04 0.33 0.17 -0.55 8.25 8.16 2bseE1 ILE 93 HA -0.03 0.14 0.84 -0.75 4.18 4.38 2bseE1 ILE 93 HB -0.04 -0.03 0.01 -0.04 1.89 1.79 2bseE1 ILE 93 HG12 -0.86 0.02 -0.16 -0.04 1.49 0.45 2bseE1 ILE 93 HG13 -0.37 -0.05 -0.28 -0.04 1.21 0.46 2bseE1 ILE 93 HG23 0.10 0.01 0.11 -0.04 0.93 1.12 2bseE1 ILE 93 HD13 -0.09 0.02 -0.10 -0.04 0.88 0.66 2bseE1 TYR 94 H 0.16 0.55 0.18 -0.55 8.29 8.62 2bseE1 TYR 94 HA 0.13 0.29 0.72 -0.75 4.56 4.96 2bseE1 TYR 94 HB2 -0.07 0.05 0.14 -0.04 3.06 3.13 2bseE1 TYR 94 HB3 0.09 -0.03 -0.08 -0.04 2.98 2.92 2bseE1 TYR 94 HD2 0.02 0.04 -0.10 -0.04 7.15 7.06 2bseE1 TYR 94 HE2 0.10 0.02 -0.06 -0.04 6.85 6.87 2bseE1 TYR 95 H 0.33 0.41 0.31 -0.55 8.29 8.78 2bseE1 TYR 95 HA -0.14 0.02 0.76 -0.75 4.56 4.44 2bseE1 TYR 95 HB2 -0.38 -0.08 0.11 -0.04 3.06 2.67 2bseE1 TYR 95 HB3 -1.24 0.14 -0.05 -0.04 2.98 1.79 2bseE1 TYR 95 HD2 -0.08 0.11 -0.11 -0.04 7.15 7.03 2bseE1 TYR 95 HE2 0.12 0.07 -0.04 -0.04 6.85 6.96 2bseE1 CYS 96 H -0.27 0.04 0.16 -0.55 8.50 7.88 2bseE1 CYS 96 HA -1.20 0.31 0.84 -0.75 4.58 3.77 2bseE1 CYS 96 HB2 -0.51 0.05 0.04 -0.04 2.97 2.51 2bseE1 CYS 96 HB3 -0.34 -0.15 0.08 -0.04 2.97 2.53 2bseE1 ALA 97 H -0.57 0.48 0.28 -0.55 8.40 8.03 2bseE1 ALA 97 HA -0.17 0.26 0.79 -0.75 4.34 4.47 2bseE1 ALA 97 HB3 -0.38 0.01 -0.15 -0.04 1.41 0.85 2bseE1 ALA 98 H 0.05 0.53 0.22 -0.55 8.40 8.66 2bseE1 ALA 98 HA -0.25 0.39 1.16 -0.75 4.34 4.89 2bseE1 ALA 98 HB3 -0.46 -0.03 0.02 -0.04 1.41 0.89 2bseE1 ARG 99 H -0.46 0.65 0.40 -0.55 8.46 8.50 2bseE1 ARG 99 HA -0.17 -0.03 0.66 -0.75 4.34 4.05 2bseE1 ARG 99 HB2 -0.33 0.14 0.23 -0.04 1.90 1.90 2bseE1 ARG 99 HB3 -0.64 -0.01 -0.16 -0.04 1.80 0.94 2bseE1 ARG 99 HG2 -0.33 -0.06 -0.09 -0.04 1.67 1.15 2bseE1 ARG 99 HG3 -0.27 -0.08 -0.51 -0.04 1.67 0.77 2bseE1 ARG 99 HD2 -1.48 -0.01 -0.15 -0.04 3.22 1.54 2bseE1 ARG 99 HD3 -0.41 0.12 -0.18 -0.04 3.22 2.71 2bseE1 SER 100 H -0.02 0.20 0.13 -0.55 8.46 8.22 2bseE1 SER 100 HA 0.08 0.15 0.73 -0.75 4.49 4.70 2bseE1 SER 100 HB2 0.34 -0.10 -0.19 -0.04 3.95 3.96 2bseE1 SER 100 HB3 0.15 -0.03 0.01 -0.04 3.93 4.02 2bseE1 GLY 101 H -0.03 0.34 0.21 -0.55 8.43 8.40 2bseE1 GLY 101 HA2 -0.04 -0.04 0.25 -0.51 4.01 3.67 2bseE1 GLY 101 HA3 -0.07 0.18 0.73 -0.51 4.01 4.33 2bseE1 GLY 102 H -0.14 0.19 0.14 -0.55 8.43 8.08 2bseE1 GLY 102 HA2 -0.38 -0.05 0.26 -0.51 4.01 3.33 2bseE1 GLY 102 HA3 -0.24 0.19 0.76 -0.51 4.01 4.21 2bseE1 PHE 103 H -0.43 0.09 0.05 -0.55 8.34 7.50 2bseE1 PHE 103 HA -0.02 0.07 0.38 -0.75 4.62 4.30 2bseE1 PHE 103 HB2 -0.13 0.01 -0.01 -0.04 3.15 2.97 2bseE1 PHE 103 HB3 -0.19 0.03 -0.13 -0.04 3.06 2.72 2bseE1 PHE 103 HD2 -0.04 0.05 -0.17 -0.04 7.28 7.08 2bseE1 PHE 103 HE2 0.01 -0.00 -0.36 -0.04 7.38 6.99 2bseE1 PHE 103 HZ 0.02 0.10 -0.31 -0.04 7.32 7.09 2bseE1 SER 104 H 0.24 0.25 0.06 -0.55 8.46 8.47 2bseE1 SER 104 HA 0.06 0.10 0.67 -0.75 4.49 4.57 2bseE1 SER 104 HB2 -0.03 0.11 -0.32 -0.04 3.95 3.67 2bseE1 SER 104 HB3 0.13 0.13 -0.12 -0.04 3.93 4.03 2bseE1 SER 105 H 0.06 0.15 0.08 -0.55 8.46 8.21 2bseE1 SER 105 HA 0.13 0.08 0.59 -0.75 4.49 4.54 2bseE1 SER 105 HB2 0.05 -0.02 0.10 -0.04 3.95 4.04 2bseE1 SER 105 HB3 0.08 0.04 -0.02 -0.04 3.93 3.99 2bseE1 ASN 106 H 0.13 -0.00 -0.12 -0.55 8.53 7.99 2bseE1 ASN 106 HA 0.07 0.09 0.43 -0.75 4.76 4.60 2bseE1 ASN 106 HB2 0.04 -0.01 0.07 -0.04 2.88 2.95 2bseE1 ASN 106 HB3 0.04 0.02 -0.01 -0.04 2.79 2.80 2bseE1 ASN 106 HD21 -0.02 0.05 -0.01 -0.04 7.03 7.00 2bseE1 ASN 106 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 2bseE1 ARG 107 H -0.05 0.17 0.12 -0.55 8.46 8.15 2bseE1 ARG 107 HA -0.32 0.10 0.29 -0.75 4.34 3.65 2bseE1 ARG 107 HB2 -0.30 0.01 0.08 -0.04 1.90 1.65 2bseE1 ARG 107 HB3 -0.34 -0.00 -0.05 -0.04 1.80 1.37 2bseE1 ARG 107 HG2 -1.21 0.05 0.02 -0.04 1.67 0.49 2bseE1 ARG 107 HG3 -0.98 -0.02 -0.03 -0.04 1.67 0.60 2bseE1 ARG 107 HD2 -0.76 0.02 -0.06 -0.04 3.22 2.38 2bseE1 ARG 107 HD3 -1.08 0.01 -0.04 -0.04 3.22 2.07 2bseE1 GLU 108 H -0.06 -0.10 -0.44 -0.55 8.60 7.46 2bseE1 GLU 108 HA -0.08 0.01 0.20 -0.75 4.29 3.67 2bseE1 GLU 108 HB2 -0.02 -0.08 -0.07 -0.04 2.09 1.87 2bseE1 GLU 108 HB3 -0.02 0.13 -0.18 -0.04 1.99 1.88 2bseE1 GLU 108 HG2 -0.05 0.09 -0.11 -0.04 2.34 2.23 2bseE1 GLU 108 HG3 -0.04 -0.00 -0.03 -0.04 2.34 2.22 2bseE1 LEU 109 H -0.07 0.12 -0.10 -0.55 8.37 7.78 2bseE1 LEU 109 HA -0.04 0.23 0.89 -0.75 4.35 4.68 2bseE1 LEU 109 HB2 -0.06 -0.06 0.02 -0.04 1.64 1.50 2bseE1 LEU 109 HB3 -0.08 -0.02 0.13 -0.04 1.64 1.63 2bseE1 LEU 109 HG -0.03 -0.02 -0.01 -0.04 1.64 1.53 2bseE1 LEU 109 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.78 2bseE1 LEU 109 HD23 -0.04 0.03 -0.06 -0.04 0.89 0.78 2bseE1 TYR 110 H 0.12 0.41 -0.13 -0.55 8.29 8.14 2bseE1 TYR 110 HA 0.01 0.03 0.65 -0.75 4.56 4.50 2bseE1 TYR 110 HB2 0.16 0.08 0.06 -0.04 3.06 3.31 2bseE1 TYR 110 HB3 0.17 0.10 0.08 -0.04 2.98 3.30 2bseE1 TYR 110 HD2 0.02 -0.00 -0.52 -0.04 7.15 6.61 2bseE1 TYR 110 HE2 0.18 0.07 -0.27 -0.04 6.85 6.79 2bseE1 ASP 111 H 0.04 0.06 0.09 -0.55 8.40 8.04 2bseE1 ASP 111 HA 0.07 0.02 0.27 -0.75 4.63 4.24 2bseE1 ASP 111 HB2 0.16 -0.03 0.05 -0.04 2.71 2.85 2bseE1 ASP 111 HB3 0.11 0.02 0.05 -0.04 2.70 2.84 2bseE1 GLY 112 H 0.13 0.36 -0.19 -0.55 8.43 8.18 2bseE1 GLY 112 HA2 0.13 0.11 0.90 -0.51 4.01 4.65 2bseE1 GLY 112 HA3 0.11 -0.07 0.26 -0.51 4.01 3.79 2bseE1 TRP 113 H 0.20 0.17 0.08 -0.55 7.97 7.88 2bseE1 TRP 113 HA -0.05 0.20 0.81 -0.75 4.62 4.82 2bseE1 TRP 113 HB2 -0.04 0.13 -0.06 -0.04 3.23 3.21 2bseE1 TRP 113 HB3 -0.03 -0.05 0.14 -0.04 3.23 3.25 2bseE1 TRP 113 HD1 -0.03 -0.05 -0.11 -0.04 7.22 7.00 2bseE1 TRP 113 HE1 -0.35 -0.04 -0.05 -0.04 10.20 9.72 2bseE1 TRP 113 HE3 -0.23 0.06 0.07 -0.04 7.59 7.45 2bseE1 TRP 113 HZ2 -0.76 -0.03 -0.06 -0.04 7.44 6.54 2bseE1 TRP 113 HZ3 -1.10 -0.03 -0.12 -0.04 7.13 5.83 2bseE1 TRP 113 HH2 -0.94 -0.08 -0.11 -0.04 7.19 6.02 2bseE1 GLY 114 H -0.40 0.53 0.14 -0.55 8.43 8.15 2bseE1 GLY 114 HA2 -0.05 0.05 0.44 -0.51 4.01 3.94 2bseE1 GLY 114 HA3 -0.17 -0.10 0.36 -0.51 4.01 3.59 2bseE1 GLN 115 H 0.01 0.10 0.22 -0.55 8.47 8.26 2bseE1 GLN 115 HA 0.16 0.14 0.51 -0.75 4.36 4.42 2bseE1 GLN 115 HB2 0.03 -0.01 0.18 -0.04 2.15 2.32 2bseE1 GLN 115 HB3 0.07 0.02 0.12 -0.04 2.02 2.19 2bseE1 GLN 115 HG2 0.09 0.04 0.09 -0.04 2.40 2.58 2bseE1 GLN 115 HG3 0.06 -0.04 0.14 -0.04 2.39 2.51 2bseE1 GLN 115 HE21 0.03 -0.00 0.06 -0.04 6.97 7.02 2bseE1 GLN 115 HE22 0.03 -0.02 0.10 -0.04 7.69 7.77 2bseE1 GLY 116 H -0.05 -0.11 -0.17 -0.55 8.43 7.55 2bseE1 GLY 116 HA2 -0.31 0.06 0.23 -0.51 4.01 3.48 2bseE1 GLY 116 HA3 -0.50 0.19 0.60 -0.51 4.01 3.79 2bseE1 THR 117 H -0.14 0.40 0.08 -0.55 8.28 8.07 2bseE1 THR 117 HA -0.03 0.10 0.68 -0.75 4.39 4.38 2bseE1 THR 117 HB 0.01 0.07 -0.05 -0.04 4.32 4.30 2bseE1 THR 117 HG23 0.08 -0.03 -0.02 -0.04 1.22 1.21 2bseE1 GLN 118 H -0.02 0.15 0.10 -0.55 8.47 8.16 2bseE1 GLN 118 HA 0.01 0.05 0.54 -0.75 4.36 4.20 2bseE1 GLN 118 HB2 -0.01 0.01 0.08 -0.04 2.15 2.19 2bseE1 GLN 118 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.09 2bseE1 GLN 118 HG2 0.01 -0.01 -0.08 -0.04 2.40 2.28 2bseE1 GLN 118 HG3 0.01 -0.01 -0.29 -0.04 2.39 2.06 2bseE1 GLN 118 HE21 0.01 -0.00 -0.11 -0.04 6.97 6.83 2bseE1 GLN 118 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.60 2bseE1 VAL 119 H 0.08 0.60 0.38 -0.55 8.24 8.76 2bseE1 VAL 119 HA 0.00 0.18 0.99 -0.75 4.13 4.55 2bseE1 VAL 119 HB 0.30 0.11 0.27 -0.04 2.12 2.76 2bseE1 VAL 119 HG13 -0.04 -0.02 -0.18 -0.04 0.97 0.69 2bseE1 VAL 119 HG23 -0.15 -0.01 -0.11 -0.04 0.95 0.64 2bseE1 THR 120 H 0.01 0.57 0.22 -0.55 8.28 8.53 2bseE1 THR 120 HA 0.04 0.10 0.93 -0.75 4.39 4.71 2bseE1 THR 120 HB 0.01 -0.04 0.03 -0.04 4.32 4.28 2bseE1 THR 120 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 2bseE1 VAL 121 H 0.03 0.19 0.10 -0.55 8.24 8.00 2bseE1 VAL 121 HA 0.01 0.29 0.90 -0.75 4.13 4.57 2bseE1 VAL 121 HB 0.03 -0.08 -0.03 -0.04 2.12 1.99 2bseE1 VAL 121 HG13 0.01 0.04 -0.50 -0.04 0.97 0.48 2bseE1 VAL 121 HG23 0.03 -0.00 -0.37 -0.04 0.95 0.57 2bseE1 SER 122 H 0.00 0.70 0.27 -0.55 8.46 8.88 2bseE1 SER 122 HA 0.01 0.10 0.71 -0.75 4.49 4.56 2bseE1 SER 122 HB2 0.00 -0.08 0.09 -0.04 3.95 3.92 2bseE1 SER 122 HB3 0.00 0.02 0.05 -0.04 3.93 3.95 2bseE1 SER 123 H 0.00 0.14 0.08 -0.55 8.46 8.14 2bseE1 SER 123 HA 0.00 0.19 0.61 -0.75 4.49 4.55 2bseE1 SER 123 HB2 0.00 0.01 0.12 -0.04 3.95 4.04 2bseE1 SER 123 HB3 0.00 0.04 0.09 -0.04 3.93 4.02