============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 6 0.840 9.795 13.498 13.534 -99.200 -91.000 TYR 14 0.840 7.045 0.726 29.700 -99.200 -91.000 TYR 25 0.840 -6.596 16.887 20.649 -99.200 -91.000 TYR 30 0.840 -4.116 14.855 25.350 -99.200 -91.000 TYR 33 0.840 4.939 10.630 29.429 -99.200 -91.000 HIS 34 0.900 -1.726 4.796 31.965 -99.200 -91.000 TYR 40 0.840 9.505 3.746 26.177 -99.200 -91.000 TRP 43 1.040 7.171 10.808 17.668 -99.200 -91.000 TRP6 43 1.020 7.104 11.983 19.714 -99.200 -91.000 TYR 53 0.840 19.442 18.014 12.951 -99.200 -91.000 PHE 57 1.000 10.177 16.553 23.680 -99.200 -91.000 TYR 59 0.840 5.044 21.625 28.793 -99.200 -91.000 PHE 84 1.000 9.015 18.316 29.118 -99.200 -91.000 TRP 90 1.040 -4.470 18.514 33.639 -99.200 -91.000 TRP6 90 1.020 -2.344 17.584 33.279 -99.200 -91.000 TRP 93 1.040 -2.683 22.047 24.800 -99.200 -91.000 TRP6 93 1.020 -2.001 19.781 24.940 -99.200 -91.000 TYR 124 0.840 3.816 20.073 18.120 -99.200 -91.000 PHE 128 1.000 11.831 24.636 14.324 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w1wA1 ALA 2 HA 0.07 0.02 0.11 -0.75 4.34 3.78 2w1wA1 ALA 2 HB3 0.13 -0.07 -0.27 -0.04 1.41 1.16 2w1wA1 SER 3 H 0.06 0.66 0.07 -0.55 8.46 8.69 2w1wA1 SER 3 HA 0.10 0.15 0.75 -0.75 4.49 4.74 2w1wA1 SER 3 HB2 -0.01 -0.04 0.11 -0.04 3.95 3.96 2w1wA1 SER 3 HB3 -0.03 0.04 0.09 -0.04 3.93 3.98 2w1wA1 PRO 4 HA -0.75 0.13 0.57 -0.51 4.44 3.89 2w1wA1 PRO 4 HB2 -0.50 -0.06 -0.15 -0.04 2.28 1.52 2w1wA1 PRO 4 HB3 -1.35 0.03 -0.03 -0.04 2.02 0.62 2w1wA1 PRO 4 HG2 -0.19 -0.00 0.07 -0.04 2.03 1.87 2w1wA1 PRO 4 HG3 -0.11 0.05 0.03 -0.04 2.03 1.96 2w1wA1 PRO 4 HD2 -0.04 0.09 0.23 -0.04 3.68 3.92 2w1wA1 PRO 4 HD3 0.14 0.22 0.17 -0.04 3.65 4.14 2w1wA1 VAL 5 H -0.31 0.72 0.42 -0.55 8.24 8.53 2w1wA1 VAL 5 HA -0.27 0.16 0.84 -0.75 4.13 4.10 2w1wA1 VAL 5 HB -0.08 0.00 0.22 -0.04 2.12 2.22 2w1wA1 VAL 5 HG13 -0.49 -0.00 -0.09 -0.04 0.97 0.34 2w1wA1 VAL 5 HG23 -0.09 0.01 -0.03 -0.04 0.95 0.79 2w1wA1 ILE 6 H -0.37 0.21 0.09 -0.55 8.25 7.64 2w1wA1 ILE 6 HA -0.39 0.00 0.96 -0.75 4.18 3.99 2w1wA1 ILE 6 HB -0.36 0.00 0.08 -0.04 1.89 1.57 2w1wA1 ILE 6 HG12 -0.64 0.00 -0.15 -0.04 1.49 0.66 2w1wA1 ILE 6 HG13 -0.39 0.00 -0.26 -0.04 1.21 0.52 2w1wA1 ILE 6 HG23 -0.65 0.01 -0.26 -0.04 0.93 -0.01 2w1wA1 ILE 6 HD13 -0.42 0.01 -0.08 -0.04 0.88 0.35 2w1wA1 TYR 7 H -0.29 0.96 0.39 -0.55 8.29 8.80 2w1wA1 TYR 7 HA -0.26 0.10 0.79 -0.75 4.56 4.44 2w1wA1 TYR 7 HB2 -1.14 0.02 0.23 -0.04 3.06 2.14 2w1wA1 TYR 7 HB3 -1.75 0.01 0.02 -0.04 2.98 1.22 2w1wA1 TYR 7 HD2 -0.22 0.06 -0.02 -0.04 7.15 6.93 2w1wA1 TYR 7 HE2 -0.11 0.08 0.03 -0.04 6.85 6.81 2w1wA1 GLN 8 H 0.04 0.20 0.11 -0.55 8.47 8.28 2w1wA1 GLN 8 HA 0.19 0.13 0.45 -0.75 4.36 4.38 2w1wA1 GLN 8 HB2 0.14 -0.03 0.06 -0.04 2.15 2.27 2w1wA1 GLN 8 HB3 0.13 -0.03 0.13 -0.04 2.02 2.21 2w1wA1 GLN 8 HG2 -0.06 0.09 0.02 -0.04 2.40 2.41 2w1wA1 GLN 8 HG3 0.00 0.04 0.05 -0.04 2.39 2.44 2w1wA1 GLN 8 HE21 -0.15 0.01 -0.05 -0.04 6.97 6.73 2w1wA1 GLN 8 HE22 -0.14 0.09 -0.01 -0.04 7.69 7.58 2w1wA1 ALA 9 H 0.34 0.50 0.33 -0.55 8.40 9.01 2w1wA1 ALA 9 HA 0.47 0.03 0.34 -0.75 4.34 4.42 2w1wA1 ALA 9 HB3 0.20 0.07 -0.04 -0.04 1.41 1.59 2w1wA1 GLU 10 H 0.15 0.07 -0.20 -0.55 8.60 8.07 2w1wA1 GLU 10 HA 0.02 0.08 0.28 -0.75 4.29 3.91 2w1wA1 GLU 10 HB2 0.03 0.09 0.07 -0.04 2.09 2.23 2w1wA1 GLU 10 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 2w1wA1 GLU 10 HG2 0.09 0.03 -0.06 -0.04 2.34 2.35 2w1wA1 GLU 10 HG3 0.05 0.07 0.00 -0.04 2.34 2.41 2w1wA1 ASP 11 H 0.24 0.32 -0.63 -0.55 8.40 7.79 2w1wA1 ASP 11 HA 0.08 0.20 0.77 -0.75 4.63 4.92 2w1wA1 ASP 11 HB2 0.36 0.03 0.05 -0.04 2.71 3.11 2w1wA1 ASP 11 HB3 0.22 -0.00 0.15 -0.04 2.70 3.03 2w1wA1 ALA 12 H 0.03 0.38 -0.17 -0.55 8.40 8.09 2w1wA1 ALA 12 HA -0.75 0.09 0.51 -0.75 4.34 3.43 2w1wA1 ALA 12 HB3 -0.65 -0.03 0.03 -0.04 1.41 0.73 2w1wA1 ILE 13 H -0.37 0.63 0.39 -0.55 8.25 8.35 2w1wA1 ILE 13 HA -0.10 0.14 0.80 -0.75 4.18 4.27 2w1wA1 ILE 13 HB -0.05 -0.05 0.13 -0.04 1.89 1.88 2w1wA1 ILE 13 HG12 -0.03 0.04 0.04 -0.04 1.49 1.50 2w1wA1 ILE 13 HG13 -0.06 0.05 -0.05 -0.04 1.21 1.11 2w1wA1 ILE 13 HG23 0.04 -0.00 -0.12 -0.04 0.93 0.81 2w1wA1 ILE 13 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.78 2w1wA1 ILE 14 H -0.11 0.24 0.13 -0.55 8.25 7.96 2w1wA1 ILE 14 HA -0.19 0.28 1.03 -0.75 4.18 4.55 2w1wA1 ILE 14 HB -0.28 -0.01 0.02 -0.04 1.89 1.58 2w1wA1 ILE 14 HG12 -0.15 0.03 0.00 -0.04 1.49 1.33 2w1wA1 ILE 14 HG13 -0.18 0.03 -0.16 -0.04 1.21 0.86 2w1wA1 ILE 14 HG23 -0.25 -0.02 -0.33 -0.04 0.93 0.29 2w1wA1 ILE 14 HD13 -0.19 -0.03 -0.26 -0.04 0.88 0.35 2w1wA1 TYR 15 H -0.40 0.61 0.29 -0.55 8.29 8.24 2w1wA1 TYR 15 HA -0.31 0.10 0.68 -0.75 4.56 4.27 2w1wA1 TYR 15 HB2 -0.78 0.10 -0.04 -0.04 3.06 2.30 2w1wA1 TYR 15 HB3 -1.82 -0.03 0.07 -0.04 2.98 1.15 2w1wA1 TYR 15 HD2 -0.20 0.03 0.02 -0.04 7.15 6.95 2w1wA1 TYR 15 HE2 -0.01 0.07 -0.08 -0.04 6.85 6.79 2w1wA1 ASN 16 H -0.51 0.19 0.13 -0.55 8.53 7.80 2w1wA1 ASN 16 HA -0.21 0.00 0.33 -0.75 4.76 4.12 2w1wA1 ASN 16 HB2 -0.71 0.00 -0.21 -0.04 2.88 1.92 2w1wA1 ASN 16 HB3 -0.21 0.00 0.21 -0.04 2.79 2.74 2w1wA1 ASN 16 HD21 -0.23 -0.00 -0.03 -0.04 7.03 6.73 2w1wA1 ASN 16 HD22 -0.29 0.07 -0.08 -0.04 7.74 7.40 2w1wA1 ALA 17 H -0.29 0.27 -0.18 -0.55 8.40 7.65 2w1wA1 ALA 17 HA -0.47 0.17 0.66 -0.75 4.34 3.94 2w1wA1 ALA 17 HB3 -0.51 -0.01 -0.17 -0.04 1.41 0.69 2w1wA1 ILE 18 H -0.37 0.61 0.36 -0.55 8.25 8.30 2w1wA1 ILE 18 HA -0.23 0.00 0.86 -0.75 4.18 4.06 2w1wA1 ILE 18 HB -0.33 0.00 0.03 -0.04 1.89 1.55 2w1wA1 ILE 18 HG12 -0.65 -0.19 -0.79 -0.04 1.49 -0.19 2w1wA1 ILE 18 HG13 -0.55 0.02 -0.15 -0.04 1.21 0.49 2w1wA1 ILE 18 HG23 -0.16 0.04 -0.09 -0.04 0.93 0.68 2w1wA1 ILE 18 HD13 -0.08 0.04 -0.06 -0.04 0.88 0.74 2w1wA1 LEU 19 H -0.17 0.25 0.18 -0.55 8.37 8.08 2w1wA1 LEU 19 HA -0.20 0.21 0.89 -0.75 4.35 4.49 2w1wA1 LEU 19 HB2 -0.13 0.01 0.15 -0.04 1.64 1.63 2w1wA1 LEU 19 HB3 -0.15 0.05 -0.02 -0.04 1.64 1.48 2w1wA1 LEU 19 HG -0.13 -0.07 0.03 -0.04 1.64 1.43 2w1wA1 LEU 19 HD13 -0.07 0.03 -0.01 -0.04 0.93 0.84 2w1wA1 LEU 19 HD23 -0.10 -0.02 -0.21 -0.04 0.89 0.52 2w1wA1 GLU 20 H -0.49 0.74 0.44 -0.55 8.60 8.75 2w1wA1 GLU 20 HA -0.29 0.00 0.75 -0.75 4.29 3.99 2w1wA1 GLU 20 HB2 -0.30 0.00 -0.22 -0.04 2.09 1.52 2w1wA1 GLU 20 HB3 -0.97 -0.00 -0.09 -0.04 1.99 0.89 2w1wA1 GLU 20 HG2 -0.15 -0.30 -0.01 -0.04 2.34 1.83 2w1wA1 GLU 20 HG3 -0.15 0.09 0.04 -0.04 2.34 2.28 2w1wA1 THR 21 H -0.22 0.15 0.18 -0.55 8.28 7.83 2w1wA1 THR 21 HA -0.55 0.21 0.86 -0.75 4.39 4.15 2w1wA1 THR 21 HB 0.03 0.08 0.13 -0.04 4.32 4.52 2w1wA1 THR 21 HG23 -0.24 0.02 -0.12 -0.04 1.22 0.84 2w1wA1 VAL 22 H 0.03 -0.05 0.04 -0.55 8.24 7.71 2w1wA1 VAL 22 HA 0.12 0.14 0.21 -0.75 4.13 3.84 2w1wA1 VAL 22 HB 0.14 -0.09 0.10 -0.04 2.12 2.23 2w1wA1 VAL 22 HG13 0.06 0.02 -0.17 -0.04 0.97 0.85 2w1wA1 VAL 22 HG23 0.00 -0.01 0.04 -0.04 0.95 0.94 2w1wA1 ASN 23 H 0.50 -0.03 -0.10 -0.55 8.53 8.36 2w1wA1 ASN 23 HA 0.23 0.07 0.61 -0.75 4.76 4.92 2w1wA1 ASN 23 HB2 0.12 -0.04 0.02 -0.04 2.88 2.94 2w1wA1 ASN 23 HB3 0.18 0.17 -0.21 -0.04 2.79 2.89 2w1wA1 ASN 23 HD21 0.05 -0.00 -0.07 -0.04 7.03 6.96 2w1wA1 ASN 23 HD22 0.14 0.07 -0.10 -0.04 7.74 7.82 2w1wA1 ALA 24 H 0.23 0.10 0.16 -0.55 8.40 8.34 2w1wA1 ALA 24 HA 0.18 0.06 0.36 -0.75 4.34 4.18 2w1wA1 ALA 24 HB3 0.12 0.01 0.09 -0.04 1.41 1.58 2w1wA1 GLY 25 H -0.12 0.17 0.16 -0.55 8.43 8.09 2w1wA1 GLY 25 HA2 -0.08 0.02 0.30 -0.51 4.01 3.73 2w1wA1 GLY 25 HA3 0.26 0.17 0.53 -0.51 4.01 4.46 2w1wA1 TYR 26 H -0.14 0.14 -0.18 -0.55 8.29 7.55 2w1wA1 TYR 26 HA -1.27 0.01 0.49 -0.75 4.56 3.03 2w1wA1 TYR 26 HB2 -0.17 0.08 -0.08 -0.04 3.06 2.84 2w1wA1 TYR 26 HB3 -0.24 -0.03 -0.08 -0.04 2.98 2.59 2w1wA1 TYR 26 HD2 0.20 0.27 -0.39 -0.04 7.15 7.19 2w1wA1 TYR 26 HE2 0.11 0.13 -0.28 -0.04 6.85 6.77 2w1wA1 THR 27 H -0.11 0.08 0.12 -0.55 8.28 7.81 2w1wA1 THR 27 HA -0.07 0.27 0.90 -0.75 4.39 4.74 2w1wA1 THR 27 HB 0.04 -0.09 0.09 -0.04 4.32 4.32 2w1wA1 THR 27 HG23 -0.06 0.03 -0.13 -0.04 1.22 1.03 2w1wA1 GLY 28 H 0.04 0.11 0.13 -0.55 8.43 8.16 2w1wA1 GLY 28 HA2 0.05 0.06 0.35 -0.51 4.01 3.96 2w1wA1 GLY 28 HA3 0.09 -0.05 0.66 -0.51 4.01 4.21 2w1wA1 SER 29 H 0.09 0.03 0.20 -0.55 8.46 8.23 2w1wA1 SER 29 HA 0.18 0.23 0.52 -0.75 4.49 4.67 2w1wA1 SER 29 HB2 0.04 0.04 0.09 -0.04 3.95 4.08 2w1wA1 SER 29 HB3 0.05 -0.02 0.04 -0.04 3.93 3.96 2w1wA1 CYS 30 H 0.05 0.24 0.08 -0.55 8.50 8.33 2w1wA1 CYS 30 HA -0.73 0.15 0.51 -0.75 4.58 3.75 2w1wA1 CYS 30 HB2 -0.34 0.04 0.14 -0.04 2.97 2.78 2w1wA1 CYS 30 HB3 -0.18 0.15 -0.37 -0.04 2.97 2.54 2w1wA1 TYR 31 H -0.61 0.59 0.37 -0.55 8.29 8.09 2w1wA1 TYR 31 HA 0.09 0.25 0.74 -0.75 4.56 4.89 2w1wA1 TYR 31 HB2 0.32 0.01 -0.13 -0.04 3.06 3.22 2w1wA1 TYR 31 HB3 0.11 0.04 -0.02 -0.04 2.98 3.06 2w1wA1 TYR 31 HD2 0.01 0.05 -0.28 -0.04 7.15 6.89 2w1wA1 TYR 31 HE2 0.10 0.04 -0.22 -0.04 6.85 6.74 2w1wA1 VAL 32 H 0.34 0.70 0.36 -0.55 8.24 9.08 2w1wA1 VAL 32 HA -0.08 0.00 1.02 -0.75 4.13 4.32 2w1wA1 VAL 32 HB 0.09 0.00 0.12 -0.04 2.12 2.29 2w1wA1 VAL 32 HG13 -0.31 -0.01 -0.26 -0.04 0.97 0.34 2w1wA1 VAL 32 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.83 2w1wA1 ASN 33 H -0.13 0.79 0.40 -0.55 8.53 9.04 2w1wA1 ASN 33 HA 0.14 0.00 0.88 -0.75 4.76 5.02 2w1wA1 ASN 33 HB2 0.09 0.00 -0.01 -0.04 2.88 2.92 2w1wA1 ASN 33 HB3 -0.13 0.05 0.16 -0.04 2.79 2.83 2w1wA1 ASN 33 HD21 -0.18 0.04 0.00 -0.04 7.03 6.85 2w1wA1 ASN 33 HD22 -0.10 0.03 0.02 -0.04 7.74 7.65 2w1wA1 TYR 34 H 0.24 0.31 0.09 -0.55 8.29 8.39 2w1wA1 TYR 34 HA -0.11 0.19 0.68 -0.75 4.56 4.57 2w1wA1 TYR 34 HB2 -0.00 0.20 0.17 -0.04 3.06 3.39 2w1wA1 TYR 34 HB3 -0.01 0.07 0.30 -0.04 2.98 3.30 2w1wA1 TYR 34 HD2 -0.01 0.09 -0.05 -0.04 7.15 7.14 2w1wA1 TYR 34 HE2 -0.00 0.11 -0.17 -0.04 6.85 6.74 2w1wA1 HIS 35 H 0.01 0.01 -0.15 -0.55 8.41 7.74 2w1wA1 HIS 35 HA -0.05 -0.00 0.25 -0.75 4.63 4.08 2w1wA1 HIS 35 HB2 -0.06 0.40 -0.81 -0.04 3.26 2.76 2w1wA1 HIS 35 HB3 -0.05 0.02 0.13 -0.04 3.20 3.26 2w1wA1 HIS 35 HD2 -0.16 -0.08 -0.29 -0.04 6.97 6.39 2w1wA1 HIS 35 HE1 -0.08 0.01 -0.07 -0.04 7.75 7.56 2w1wA1 ASN 36 H 0.09 -0.06 -0.30 -0.55 8.53 7.72 2w1wA1 ASN 36 HA 0.06 0.00 0.23 -0.75 4.76 4.30 2w1wA1 ASN 36 HB2 0.02 0.00 -0.23 -0.04 2.88 2.63 2w1wA1 ASN 36 HB3 0.03 0.00 0.21 -0.04 2.79 2.99 2w1wA1 ASN 36 HD21 -0.07 -0.05 -0.03 -0.04 7.03 6.84 2w1wA1 ASN 36 HD22 -0.01 0.02 -0.12 -0.04 7.74 7.59 2w1wA1 GLU 37 H 0.09 0.27 -0.47 -0.55 8.60 7.93 2w1wA1 GLU 37 HA 0.03 0.39 0.61 -0.75 4.29 4.56 2w1wA1 GLU 37 HB2 0.01 -0.07 0.17 -0.04 2.09 2.16 2w1wA1 GLU 37 HB3 -0.00 0.05 -0.13 -0.04 1.99 1.87 2w1wA1 GLU 37 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.28 2w1wA1 GLU 37 HG3 0.01 0.20 -0.12 -0.04 2.34 2.38 2w1wA1 VAL 38 H 0.03 0.14 0.08 -0.55 8.24 7.94 2w1wA1 VAL 38 HA 0.04 0.04 0.40 -0.75 4.13 3.85 2w1wA1 VAL 38 HB 0.03 -0.05 -0.18 -0.04 2.12 1.87 2w1wA1 VAL 38 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.84 2w1wA1 VAL 38 HG23 0.04 -0.01 -0.21 -0.04 0.95 0.73 2w1wA1 GLY 39 H 0.09 0.43 0.19 -0.55 8.43 8.59 2w1wA1 GLY 39 HA2 0.15 0.06 0.35 -0.51 4.01 4.06 2w1wA1 GLY 39 HA3 0.15 0.06 0.22 -0.51 4.01 3.92 2w1wA1 GLY 40 H 0.14 0.19 -0.19 -0.55 8.43 8.02 2w1wA1 GLY 40 HA2 -0.02 0.05 0.47 -0.51 4.01 4.00 2w1wA1 GLY 40 HA3 0.06 0.15 0.40 -0.51 4.01 4.12 2w1wA1 TYR 41 H -0.17 0.46 0.37 -0.55 8.29 8.40 2w1wA1 TYR 41 HA 0.25 0.24 0.74 -0.75 4.56 5.04 2w1wA1 TYR 41 HB2 0.07 -0.01 -0.05 -0.04 3.06 3.03 2w1wA1 TYR 41 HB3 0.13 0.09 -0.17 -0.04 2.98 2.99 2w1wA1 TYR 41 HD2 0.02 0.06 -0.39 -0.04 7.15 6.80 2w1wA1 TYR 41 HE2 -0.20 0.02 -0.21 -0.04 6.85 6.41 2w1wA1 ILE 42 H 0.23 0.54 0.35 -0.55 8.25 8.81 2w1wA1 ILE 42 HA -0.12 0.00 0.86 -0.75 4.18 4.17 2w1wA1 ILE 42 HB -0.49 0.00 0.04 -0.04 1.89 1.40 2w1wA1 ILE 42 HG12 0.20 0.09 0.15 -0.04 1.49 1.89 2w1wA1 ILE 42 HG13 0.10 -0.01 -0.17 -0.04 1.21 1.10 2w1wA1 ILE 42 HG23 -0.30 0.01 -0.20 -0.04 0.93 0.40 2w1wA1 ILE 42 HD13 0.37 -0.00 -0.10 -0.04 0.88 1.10 2w1wA1 GLU 43 H -0.34 0.57 0.35 -0.55 8.60 8.64 2w1wA1 GLU 43 HA 0.05 0.30 0.86 -0.75 4.29 4.75 2w1wA1 GLU 43 HB2 -0.00 0.04 -0.04 -0.04 2.09 2.05 2w1wA1 GLU 43 HB3 -0.04 -0.04 -0.27 -0.04 1.99 1.60 2w1wA1 GLU 43 HG2 0.06 0.06 -0.08 -0.04 2.34 2.35 2w1wA1 GLU 43 HG3 -0.03 -0.03 -0.23 -0.04 2.34 2.02 2w1wA1 TRP 44 H 0.31 0.58 0.38 -0.55 7.97 8.68 2w1wA1 TRP 44 HA 0.03 0.19 0.83 -0.75 4.62 4.92 2w1wA1 TRP 44 HB2 -0.15 -0.02 -0.02 -0.04 3.23 3.00 2w1wA1 TRP 44 HB3 -0.09 0.07 -0.07 -0.04 3.23 3.10 2w1wA1 TRP 44 HD1 0.18 0.07 -0.11 -0.04 7.22 7.32 2w1wA1 TRP 44 HE1 0.14 0.40 -0.38 -0.04 10.20 10.32 2w1wA1 TRP 44 HE3 0.10 0.08 -0.15 -0.04 7.59 7.58 2w1wA1 TRP 44 HZ2 0.18 -0.03 -0.41 -0.04 7.44 7.14 2w1wA1 TRP 44 HZ3 0.39 0.02 -0.20 -0.04 7.13 7.29 2w1wA1 TRP 44 HH2 0.29 -0.02 -0.26 -0.04 7.19 7.16 2w1wA1 ASN 45 H 0.22 0.23 0.13 -0.55 8.53 8.56 2w1wA1 ASN 45 HA 0.03 0.14 0.74 -0.75 4.76 4.92 2w1wA1 ASN 45 HB2 0.10 0.02 0.19 -0.04 2.88 3.15 2w1wA1 ASN 45 HB3 0.05 0.00 -0.01 -0.04 2.79 2.79 2w1wA1 ASN 45 HD21 0.03 0.02 -0.06 -0.04 7.03 6.98 2w1wA1 ASN 45 HD22 0.06 0.04 0.01 -0.04 7.74 7.81 2w1wA1 VAL 46 H -0.08 0.79 0.32 -0.55 8.24 8.73 2w1wA1 VAL 46 HA -0.29 0.10 0.77 -0.75 4.13 3.96 2w1wA1 VAL 46 HB -0.23 0.04 0.11 -0.04 2.12 2.00 2w1wA1 VAL 46 HG13 -0.31 0.01 -0.20 -0.04 0.97 0.44 2w1wA1 VAL 46 HG23 -0.84 -0.01 -0.21 -0.04 0.95 -0.16 2w1wA1 ASN 47 H 0.09 0.13 0.15 -0.55 8.53 8.35 2w1wA1 ASN 47 HA -0.03 0.22 0.68 -0.75 4.76 4.87 2w1wA1 ASN 47 HB2 0.04 -0.03 0.03 -0.04 2.88 2.89 2w1wA1 ASN 47 HB3 0.04 -0.03 0.06 -0.04 2.79 2.83 2w1wA1 ASN 47 HD21 0.01 -0.01 -0.09 -0.04 7.03 6.90 2w1wA1 ASN 47 HD22 0.01 -0.06 -0.19 -0.04 7.74 7.46 2w1wA1 ALA 48 H -0.06 0.72 0.33 -0.55 8.40 8.84 2w1wA1 ALA 48 HA -0.17 0.21 0.72 -0.75 4.34 4.35 2w1wA1 ALA 48 HB3 -0.22 0.10 -0.12 -0.04 1.41 1.13 2w1wA1 PRO 49 HA 0.03 0.06 0.40 -0.51 4.44 4.42 2w1wA1 PRO 49 HB2 0.05 0.02 0.01 -0.04 2.28 2.32 2w1wA1 PRO 49 HB3 0.05 -0.00 0.06 -0.04 2.02 2.08 2w1wA1 PRO 49 HG2 0.14 0.02 0.05 -0.04 2.03 2.19 2w1wA1 PRO 49 HG3 0.11 0.19 0.11 -0.04 2.03 2.40 2w1wA1 PRO 49 HD2 0.26 0.14 0.18 -0.04 3.68 4.21 2w1wA1 PRO 49 HD3 0.08 0.16 0.08 -0.04 3.65 3.93 2w1wA1 SER 50 H 0.17 0.26 -0.14 -0.55 8.46 8.21 2w1wA1 SER 50 HA 0.06 0.06 0.54 -0.75 4.49 4.40 2w1wA1 SER 50 HB2 0.05 0.03 0.07 -0.04 3.95 4.07 2w1wA1 SER 50 HB3 0.05 0.07 -0.09 -0.04 3.93 3.91 2w1wA1 SER 51 H 0.06 0.11 0.12 -0.55 8.46 8.20 2w1wA1 SER 51 HA 0.12 0.21 0.60 -0.75 4.49 4.67 2w1wA1 SER 51 HB2 0.04 0.02 0.15 -0.04 3.95 4.12 2w1wA1 SER 51 HB3 0.05 0.07 0.11 -0.04 3.93 4.12 2w1wA1 GLY 52 H 0.19 0.52 0.35 -0.55 8.43 8.95 2w1wA1 GLY 52 HA2 0.04 -0.00 0.26 -0.51 4.01 3.80 2w1wA1 GLY 52 HA3 -0.00 0.17 0.63 -0.51 4.01 4.29 2w1wA1 SER 53 H -0.06 0.17 0.15 -0.55 8.46 8.17 2w1wA1 SER 53 HA 0.09 0.00 0.42 -0.75 4.49 4.25 2w1wA1 SER 53 HB2 -0.05 0.00 0.10 -0.04 3.95 3.96 2w1wA1 SER 53 HB3 -0.00 0.00 -0.08 -0.04 3.93 3.80 2w1wA1 TYR 54 H 0.21 0.65 0.39 -0.55 8.29 8.99 2w1wA1 TYR 54 HA 0.05 0.22 0.84 -0.75 4.56 4.91 2w1wA1 TYR 54 HB2 0.02 -0.02 0.03 -0.04 3.06 3.05 2w1wA1 TYR 54 HB3 0.04 0.02 -0.06 -0.04 2.98 2.94 2w1wA1 TYR 54 HD2 0.03 0.01 -0.18 -0.04 7.15 6.97 2w1wA1 TYR 54 HE2 0.02 0.03 -0.05 -0.04 6.85 6.81 2w1wA1 ALA 55 H 0.16 0.23 0.20 -0.55 8.40 8.44 2w1wA1 ALA 55 HA 0.10 0.21 0.92 -0.75 4.34 4.82 2w1wA1 ALA 55 HB3 0.13 0.00 0.08 -0.04 1.41 1.58 2w1wA1 LEU 56 H 0.09 0.76 0.35 -0.55 8.37 9.03 2w1wA1 LEU 56 HA -0.03 0.21 0.85 -0.75 4.35 4.62 2w1wA1 LEU 56 HB2 0.07 -0.07 0.13 -0.04 1.64 1.74 2w1wA1 LEU 56 HB3 -0.12 -0.01 -0.04 -0.04 1.64 1.43 2w1wA1 LEU 56 HG 0.08 0.05 -0.22 -0.04 1.64 1.51 2w1wA1 LEU 56 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.79 2w1wA1 LEU 56 HD23 -0.03 0.03 -0.22 -0.04 0.89 0.63 2w1wA1 ILE 57 H -0.04 0.78 0.31 -0.55 8.25 8.75 2w1wA1 ILE 57 HA 0.14 0.00 1.11 -0.75 4.18 4.67 2w1wA1 ILE 57 HB 0.21 0.00 0.08 -0.04 1.89 2.14 2w1wA1 ILE 57 HG12 0.14 0.00 -0.15 -0.04 1.49 1.44 2w1wA1 ILE 57 HG13 0.14 -0.06 -0.56 -0.04 1.21 0.68 2w1wA1 ILE 57 HG23 0.23 -0.02 -0.23 -0.04 0.93 0.85 2w1wA1 ILE 57 HD13 0.24 0.01 -0.15 -0.04 0.88 0.94 2w1wA1 PHE 58 H 0.41 0.82 0.43 -0.55 8.34 9.46 2w1wA1 PHE 58 HA 0.21 0.24 1.14 -0.75 4.62 5.45 2w1wA1 PHE 58 HB2 0.46 0.01 0.13 -0.04 3.15 3.70 2w1wA1 PHE 58 HB3 0.33 0.04 -0.03 -0.04 3.06 3.35 2w1wA1 PHE 58 HD2 0.29 0.08 -0.06 -0.04 7.28 7.54 2w1wA1 PHE 58 HE2 0.33 -0.01 -0.15 -0.04 7.38 7.50 2w1wA1 PHE 58 HZ 0.22 0.01 -0.19 -0.04 7.32 7.32 2w1wA1 ARG 59 H 0.01 0.38 0.31 -0.55 8.46 8.62 2w1wA1 ARG 59 HA 0.21 0.38 1.10 -0.75 4.34 5.28 2w1wA1 ARG 59 HB2 -0.41 -0.01 -0.01 -0.04 1.90 1.44 2w1wA1 ARG 59 HB3 -1.01 -0.15 0.16 -0.04 1.80 0.75 2w1wA1 ARG 59 HG2 -0.01 -0.06 -0.13 -0.04 1.67 1.43 2w1wA1 ARG 59 HG3 0.06 0.16 -0.05 -0.04 1.67 1.80 2w1wA1 ARG 59 HD2 -0.03 -0.02 -0.09 -0.04 3.22 3.04 2w1wA1 ARG 59 HD3 -0.30 -0.08 -0.06 -0.04 3.22 2.73 2w1wA1 TYR 60 H 0.25 0.76 0.41 -0.55 8.29 9.16 2w1wA1 TYR 60 HA 0.44 0.08 0.99 -0.75 4.56 5.31 2w1wA1 TYR 60 HB2 0.15 0.15 0.01 -0.04 3.06 3.33 2w1wA1 TYR 60 HB3 0.29 -0.08 -0.39 -0.04 2.98 2.76 2w1wA1 TYR 60 HD2 0.19 0.06 -0.31 -0.04 7.15 7.05 2w1wA1 TYR 60 HE2 0.07 0.12 -0.42 -0.04 6.85 6.58 2w1wA1 ALA 61 H 0.03 0.59 0.34 -0.55 8.40 8.82 2w1wA1 ALA 61 HA -0.60 0.25 0.89 -0.75 4.34 4.12 2w1wA1 ALA 61 HB3 -1.17 -0.02 -0.05 -0.04 1.41 0.13 2w1wA1 ASN 62 H -0.43 0.28 0.06 -0.55 8.53 7.89 2w1wA1 ASN 62 HA -0.61 0.06 0.70 -0.75 4.76 4.15 2w1wA1 ASN 62 HB2 0.15 0.12 -0.17 -0.04 2.88 2.93 2w1wA1 ASN 62 HB3 -0.00 0.05 -0.02 -0.04 2.79 2.78 2w1wA1 ASN 62 HD21 -0.01 0.51 -0.07 -0.04 7.03 7.42 2w1wA1 ASN 62 HD22 0.06 0.30 -0.19 -0.04 7.74 7.87 2w1wA1 GLY 63 H -3.58 0.19 -0.04 -0.55 8.43 4.45 2w1wA1 GLY 63 HA2 -0.86 0.05 0.20 -0.51 4.01 2.89 2w1wA1 GLY 63 HA3 -2.30 -0.05 0.15 -0.51 4.01 1.31 2w1wA1 THR 64 H -0.60 0.04 -0.44 -0.55 8.28 6.72 2w1wA1 THR 64 HA -0.12 0.24 0.83 -0.75 4.39 4.60 2w1wA1 THR 64 HB 0.01 -0.01 0.13 -0.04 4.32 4.40 2w1wA1 THR 64 HG23 0.17 0.01 -0.08 -0.04 1.22 1.28 2w1wA1 THR 65 H -0.05 0.17 0.12 -0.55 8.28 7.97 2w1wA1 THR 65 HA -0.08 0.15 0.64 -0.75 4.39 4.35 2w1wA1 THR 65 HB -0.03 0.03 0.13 -0.04 4.32 4.40 2w1wA1 THR 65 HG23 -0.04 0.01 0.00 -0.04 1.22 1.15 2w1wA1 ALA 66 H -0.03 0.03 -0.24 -0.55 8.40 7.61 2w1wA1 ALA 66 HA -0.01 0.16 0.71 -0.75 4.34 4.43 2w1wA1 ALA 66 HB3 0.00 0.02 -0.02 -0.04 1.41 1.37 2w1wA1 ASN 67 H -0.01 0.12 0.13 -0.55 8.53 8.23 2w1wA1 ASN 67 HA 0.01 0.07 0.34 -0.75 4.76 4.43 2w1wA1 ASN 67 HB2 -0.01 0.01 0.08 -0.04 2.88 2.92 2w1wA1 ASN 67 HB3 -0.00 0.02 0.06 -0.04 2.79 2.83 2w1wA1 ASN 67 HD21 -0.02 -0.01 -0.11 -0.04 7.03 6.84 2w1wA1 ASN 67 HD22 -0.01 0.05 -0.07 -0.04 7.74 7.67 2w1wA1 ARG 68 H 0.04 0.44 0.07 -0.55 8.46 8.46 2w1wA1 ARG 68 HA -0.00 0.16 0.80 -0.75 4.34 4.54 2w1wA1 ARG 68 HB2 0.01 -0.00 0.12 -0.04 1.90 1.99 2w1wA1 ARG 68 HB3 -0.07 0.03 0.10 -0.04 1.80 1.82 2w1wA1 ARG 68 HG2 0.02 0.02 -0.18 -0.04 1.67 1.49 2w1wA1 ARG 68 HG3 0.03 0.08 -0.28 -0.04 1.67 1.45 2w1wA1 ARG 68 HD2 0.14 -0.15 -0.23 -0.04 3.22 2.94 2w1wA1 ARG 68 HD3 0.06 0.14 -0.70 -0.04 3.22 2.67 2w1wA1 PRO 69 HA 0.16 0.24 0.44 -0.51 4.44 4.77 2w1wA1 PRO 69 HB2 0.02 0.03 -0.20 -0.04 2.28 2.09 2w1wA1 PRO 69 HB3 0.01 -0.03 -0.20 -0.04 2.02 1.76 2w1wA1 PRO 69 HG2 0.00 -0.02 -0.06 -0.04 2.03 1.91 2w1wA1 PRO 69 HG3 0.00 0.05 -0.09 -0.04 2.03 1.96 2w1wA1 PRO 69 HD2 -0.00 0.10 0.02 -0.04 3.68 3.76 2w1wA1 PRO 69 HD3 0.01 0.05 -0.41 -0.04 3.65 3.25 2w1wA1 MET 70 H 0.15 0.58 0.27 -0.55 8.47 8.92 2w1wA1 MET 70 HA -0.03 0.17 0.95 -0.75 4.52 4.86 2w1wA1 MET 70 HB2 -0.01 -0.05 -0.09 -0.04 2.15 1.96 2w1wA1 MET 70 HB3 -0.09 -0.01 -0.16 -0.04 2.03 1.73 2w1wA1 MET 70 HG2 -0.28 0.06 -0.30 -0.04 2.63 2.07 2w1wA1 MET 70 HG3 -0.43 0.11 -0.30 -0.04 2.56 1.91 2w1wA1 MET 70 HE3 -0.92 -0.01 -0.14 -0.04 2.10 1.00 2w1wA1 ARG 71 H 0.02 0.57 0.28 -0.55 8.46 8.77 2w1wA1 ARG 71 HA 0.04 0.21 0.63 -0.75 4.34 4.47 2w1wA1 ARG 71 HB2 0.03 0.13 0.14 -0.04 1.90 2.15 2w1wA1 ARG 71 HB3 0.04 -0.04 0.17 -0.04 1.80 1.92 2w1wA1 ARG 71 HG2 0.03 -0.07 -0.46 -0.04 1.67 1.13 2w1wA1 ARG 71 HG3 0.03 -0.00 -0.04 -0.04 1.67 1.61 2w1wA1 ARG 71 HD2 0.02 -0.03 -0.10 -0.04 3.22 3.08 2w1wA1 ARG 71 HD3 0.01 -0.03 -0.13 -0.04 3.22 3.03 2w1wA1 ILE 72 H 0.06 0.59 0.31 -0.55 8.25 8.65 2w1wA1 ILE 72 HA 0.11 0.38 1.13 -0.75 4.18 5.04 2w1wA1 ILE 72 HB 0.11 -0.14 0.15 -0.04 1.89 1.96 2w1wA1 ILE 72 HG12 0.11 0.04 -0.06 -0.04 1.49 1.54 2w1wA1 ILE 72 HG13 0.20 -0.02 -0.06 -0.04 1.21 1.29 2w1wA1 ILE 72 HG23 0.22 0.01 -0.14 -0.04 0.93 0.98 2w1wA1 ILE 72 HD13 0.11 0.03 -0.21 -0.04 0.88 0.76 2w1wA1 THR 73 H 0.07 0.70 0.32 -0.55 8.28 8.83 2w1wA1 THR 73 HA 0.03 0.21 0.86 -0.75 4.39 4.73 2w1wA1 THR 73 HB -0.02 -0.05 0.01 -0.04 4.32 4.22 2w1wA1 THR 73 HG23 -0.02 -0.04 -0.44 -0.04 1.22 0.69 2w1wA1 VAL 74 H 0.02 0.80 0.26 -0.55 8.24 8.78 2w1wA1 VAL 74 HA 0.02 0.32 1.01 -0.75 4.13 4.73 2w1wA1 VAL 74 HB 0.03 0.02 0.16 -0.04 2.12 2.29 2w1wA1 VAL 74 HG13 0.01 0.03 -0.09 -0.04 0.97 0.87 2w1wA1 VAL 74 HG23 0.06 -0.02 -0.19 -0.04 0.95 0.75 2w1wA1 ASN 75 H -0.00 0.67 0.28 -0.55 8.53 8.93 2w1wA1 ASN 75 HA -0.01 -0.01 0.40 -0.75 4.76 4.39 2w1wA1 ASN 75 HB2 0.00 0.15 -0.06 -0.04 2.88 2.93 2w1wA1 ASN 75 HB3 -0.00 0.04 0.23 -0.04 2.79 3.01 2w1wA1 ASN 75 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.99 2w1wA1 ASN 75 HD22 -0.00 0.06 -0.07 -0.04 7.74 7.69 2w1wA1 GLY 76 H -0.02 0.06 -0.39 -0.55 8.43 7.54 2w1wA1 GLY 76 HA2 -0.03 -0.02 0.19 -0.51 4.01 3.65 2w1wA1 GLY 76 HA3 -0.02 0.15 0.38 -0.51 4.01 4.00 2w1wA1 ASN 77 H 0.00 0.46 -0.48 -0.55 8.53 7.96 2w1wA1 ASN 77 HA 0.00 0.14 0.87 -0.75 4.76 5.02 2w1wA1 ASN 77 HB2 0.01 0.11 0.08 -0.04 2.88 3.04 2w1wA1 ASN 77 HB3 0.01 0.01 -0.05 -0.04 2.79 2.73 2w1wA1 ASN 77 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 2w1wA1 ASN 77 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 2w1wA1 ILE 78 H 0.01 0.20 0.12 -0.55 8.25 8.03 2w1wA1 ILE 78 HA 0.02 0.10 0.65 -0.75 4.18 4.20 2w1wA1 ILE 78 HB 0.01 0.02 0.13 -0.04 1.89 2.01 2w1wA1 ILE 78 HG12 0.01 -0.00 -0.16 -0.04 1.49 1.30 2w1wA1 ILE 78 HG13 0.00 0.01 -0.05 -0.04 1.21 1.14 2w1wA1 ILE 78 HG23 0.02 0.01 -0.31 -0.04 0.93 0.61 2w1wA1 ILE 78 HD13 0.01 0.01 -0.03 -0.04 0.88 0.83 2w1wA1 VAL 79 H 0.04 0.46 0.39 -0.55 8.24 8.59 2w1wA1 VAL 79 HA 0.03 0.16 0.63 -0.75 4.13 4.20 2w1wA1 VAL 79 HB 0.05 -0.01 0.11 -0.04 2.12 2.22 2w1wA1 VAL 79 HG13 0.03 0.03 -0.04 -0.04 0.97 0.96 2w1wA1 VAL 79 HG23 0.07 0.01 -0.11 -0.04 0.95 0.87 2w1wA1 LYS 80 H 0.05 0.34 0.09 -0.55 8.42 8.34 2w1wA1 LYS 80 HA 0.03 0.00 0.73 -0.75 4.32 4.33 2w1wA1 LYS 80 HB2 0.05 0.00 -0.10 -0.04 1.87 1.79 2w1wA1 LYS 80 HB3 0.07 0.00 0.16 -0.04 1.79 1.98 2w1wA1 LYS 80 HG2 0.03 -0.03 -0.04 -0.04 1.46 1.38 2w1wA1 LYS 80 HG3 0.02 -0.18 -0.31 -0.04 1.46 0.96 2w1wA1 LYS 80 HD2 0.02 0.06 0.07 -0.04 1.69 1.79 2w1wA1 LYS 80 HD3 0.02 0.00 0.05 -0.04 1.68 1.71 2w1wA1 LYS 80 HE2 -0.01 0.10 -0.19 -0.04 2.99 2.85 2w1wA1 LYS 80 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 2w1wA1 PRO 81 HA 0.02 0.06 0.45 -0.51 4.44 4.47 2w1wA1 PRO 81 HB2 0.01 0.05 -0.03 -0.04 2.28 2.27 2w1wA1 PRO 81 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 2w1wA1 PRO 81 HG2 0.01 0.08 0.03 -0.04 2.03 2.11 2w1wA1 PRO 81 HG3 0.01 0.08 -0.02 -0.04 2.03 2.06 2w1wA1 PRO 81 HD2 0.01 0.13 0.13 -0.04 3.68 3.92 2w1wA1 PRO 81 HD3 0.02 0.23 -0.10 -0.04 3.65 3.76 2w1wA1 SER 82 H 0.02 0.07 -0.38 -0.55 8.46 7.61 2w1wA1 SER 82 HA 0.02 0.17 0.47 -0.75 4.49 4.39 2w1wA1 SER 82 HB2 0.01 0.08 -0.32 -0.04 3.95 3.68 2w1wA1 SER 82 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 2w1wA1 MET 83 H 0.04 0.78 0.14 -0.55 8.47 8.88 2w1wA1 MET 83 HA -0.06 0.06 0.62 -0.75 4.52 4.39 2w1wA1 MET 83 HB2 0.03 -0.06 0.07 -0.04 2.15 2.15 2w1wA1 MET 83 HB3 0.11 0.06 0.10 -0.04 2.03 2.26 2w1wA1 MET 83 HG2 -0.58 0.13 -0.31 -0.04 2.63 1.83 2w1wA1 MET 83 HG3 -0.15 -0.01 -0.02 -0.04 2.56 2.34 2w1wA1 MET 83 HE3 -0.00 0.03 -0.28 -0.04 2.10 1.81 2w1wA1 ASP 84 H -0.18 0.15 0.17 -0.55 8.40 7.99 2w1wA1 ASP 84 HA -0.08 0.01 0.33 -0.75 4.63 4.14 2w1wA1 ASP 84 HB2 -0.15 0.02 0.10 -0.04 2.71 2.64 2w1wA1 ASP 84 HB3 -0.10 -0.05 -0.06 -0.04 2.70 2.45 2w1wA1 PHE 85 H -0.01 0.09 -0.16 -0.55 8.34 7.71 2w1wA1 PHE 85 HA -0.43 0.15 0.63 -0.75 4.62 4.21 2w1wA1 PHE 85 HB2 -0.24 0.22 0.09 -0.04 3.15 3.18 2w1wA1 PHE 85 HB3 -0.56 -0.01 0.00 -0.04 3.06 2.45 2w1wA1 PHE 85 HD2 -0.88 0.03 -0.14 -0.04 7.28 6.25 2w1wA1 PHE 85 HE2 -0.22 -0.04 -0.13 -0.04 7.38 6.95 2w1wA1 PHE 85 HZ -0.64 -0.05 -0.14 -0.04 7.32 6.44 2w1wA1 VAL 86 H 0.00 0.19 -0.09 -0.55 8.24 7.78 2w1wA1 VAL 86 HA 0.02 -0.01 0.25 -0.75 4.13 3.64 2w1wA1 VAL 86 HB 0.00 0.01 0.07 -0.04 2.12 2.16 2w1wA1 VAL 86 HG13 -0.03 -0.01 -0.05 -0.04 0.97 0.85 2w1wA1 VAL 86 HG23 0.05 0.07 -0.12 -0.04 0.95 0.90 2w1wA1 SER 87 H -0.01 0.08 -0.04 -0.55 8.46 7.94 2w1wA1 SER 87 HA -0.11 0.00 0.44 -0.75 4.49 4.07 2w1wA1 SER 87 HB2 -0.08 0.00 0.04 -0.04 3.95 3.87 2w1wA1 SER 87 HB3 -0.07 0.00 0.03 -0.04 3.93 3.85 2w1wA1 THR 88 H -0.24 0.53 0.38 -0.55 8.28 8.40 2w1wA1 THR 88 HA -0.13 0.20 0.74 -0.75 4.39 4.44 2w1wA1 THR 88 HB -0.27 0.04 0.04 -0.04 4.32 4.09 2w1wA1 THR 88 HG23 -0.46 0.05 -0.03 -0.04 1.22 0.74 2w1wA1 GLY 89 H -0.23 0.14 0.03 -0.55 8.43 7.83 2w1wA1 GLY 89 HA2 -0.15 0.03 0.29 -0.51 4.01 3.66 2w1wA1 GLY 89 HA3 -0.13 0.18 0.53 -0.51 4.01 4.07 2w1wA1 ALA 90 H -0.30 0.32 -0.39 -0.55 8.40 7.48 2w1wA1 ALA 90 HA -0.30 0.16 0.41 -0.75 4.34 3.86 2w1wA1 ALA 90 HB3 -0.10 0.05 0.02 -0.04 1.41 1.33 2w1wA1 TRP 91 H -0.08 0.27 0.13 -0.55 7.97 7.74 2w1wA1 TRP 91 HA -0.34 0.05 0.41 -0.75 4.62 3.99 2w1wA1 TRP 91 HB2 -0.09 0.06 0.08 -0.04 3.23 3.23 2w1wA1 TRP 91 HB3 -0.17 0.02 0.07 -0.04 3.23 3.11 2w1wA1 TRP 91 HD1 -0.04 0.08 0.04 -0.04 7.22 7.26 2w1wA1 TRP 91 HE1 -0.03 0.12 -0.09 -0.04 10.20 10.17 2w1wA1 TRP 91 HE3 -0.29 0.08 -0.03 -0.04 7.59 7.32 2w1wA1 TRP 91 HZ2 -0.02 0.12 -0.08 -0.04 7.44 7.42 2w1wA1 TRP 91 HZ3 -0.08 0.06 0.12 -0.04 7.13 7.19 2w1wA1 TRP 91 HH2 -0.02 0.18 0.03 -0.04 7.19 7.33 2w1wA1 THR 92 H -0.06 -0.02 -0.41 -0.55 8.28 7.24 2w1wA1 THR 92 HA 0.02 0.00 0.77 -0.75 4.39 4.42 2w1wA1 THR 92 HB 0.12 0.00 0.06 -0.04 4.32 4.46 2w1wA1 THR 92 HG23 0.15 0.05 -0.04 -0.04 1.22 1.34 2w1wA1 THR 93 H -0.32 0.30 -0.42 -0.55 8.28 7.30 2w1wA1 THR 93 HA -0.01 0.17 0.86 -0.75 4.39 4.66 2w1wA1 THR 93 HB -0.21 -0.05 0.08 -0.04 4.32 4.09 2w1wA1 THR 93 HG23 -0.08 0.02 -0.07 -0.04 1.22 1.06 2w1wA1 TRP 94 H 0.23 0.21 0.10 -0.55 7.97 7.96 2w1wA1 TRP 94 HA -0.20 0.26 0.85 -0.75 4.62 4.78 2w1wA1 TRP 94 HB2 -0.05 0.01 0.03 -0.04 3.23 3.18 2w1wA1 TRP 94 HB3 -0.08 -0.04 -0.08 -0.04 3.23 2.99 2w1wA1 TRP 94 HD1 -0.02 0.08 -0.15 -0.04 7.22 7.08 2w1wA1 TRP 94 HE1 0.02 0.53 -0.01 -0.04 10.20 10.70 2w1wA1 TRP 94 HE3 -0.03 -0.01 -0.39 -0.04 7.59 7.11 2w1wA1 TRP 94 HZ2 -0.14 0.13 -0.24 -0.04 7.44 7.15 2w1wA1 TRP 94 HZ3 0.03 -0.08 -0.33 -0.04 7.13 6.71 2w1wA1 TRP 94 HH2 -0.80 -0.11 -0.19 -0.04 7.19 6.04 2w1wA1 ASN 95 H -0.30 0.67 0.41 -0.55 8.53 8.76 2w1wA1 ASN 95 HA 0.02 0.18 0.88 -0.75 4.76 5.09 2w1wA1 ASN 95 HB2 -0.42 0.00 0.01 -0.04 2.88 2.43 2w1wA1 ASN 95 HB3 0.01 0.00 0.16 -0.04 2.79 2.92 2w1wA1 ASN 95 HD21 -0.06 0.02 -0.01 -0.04 7.03 6.94 2w1wA1 ASN 95 HD22 -0.04 0.02 -0.04 -0.04 7.74 7.64 2w1wA1 GLU 96 H 0.12 0.20 0.22 -0.55 8.60 8.60 2w1wA1 GLU 96 HA 0.33 0.37 1.13 -0.75 4.29 5.37 2w1wA1 GLU 96 HB2 0.14 -0.02 0.04 -0.04 2.09 2.22 2w1wA1 GLU 96 HB3 0.19 -0.02 -0.04 -0.04 1.99 2.07 2w1wA1 GLU 96 HG2 0.16 0.01 -0.18 -0.04 2.34 2.29 2w1wA1 GLU 96 HG3 0.13 -0.04 -0.29 -0.04 2.34 2.10 2w1wA1 ALA 97 H 0.36 0.64 0.38 -0.55 8.40 9.24 2w1wA1 ALA 97 HA 0.07 0.11 0.64 -0.75 4.34 4.41 2w1wA1 ALA 97 HB3 -0.25 0.01 0.09 -0.04 1.41 1.22 2w1wA1 GLY 98 H 0.04 0.26 0.22 -0.55 8.43 8.40 2w1wA1 GLY 98 HA2 0.17 0.29 1.21 -0.51 4.01 5.17 2w1wA1 GLY 98 HA3 0.10 -0.01 0.27 -0.51 4.01 3.85 2w1wA1 ILE 99 H 0.12 0.63 0.41 -0.55 8.25 8.86 2w1wA1 ILE 99 HA 0.05 0.16 0.67 -0.75 4.18 4.30 2w1wA1 ILE 99 HB 0.07 0.04 0.17 -0.04 1.89 2.13 2w1wA1 ILE 99 HG12 0.20 0.00 -0.01 -0.04 1.49 1.64 2w1wA1 ILE 99 HG13 0.12 -0.03 -0.28 -0.04 1.21 0.98 2w1wA1 ILE 99 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.83 2w1wA1 ILE 99 HD13 0.13 0.01 -0.11 -0.04 0.88 0.86 2w1wA1 VAL 100 H 0.05 0.22 0.21 -0.55 8.24 8.16 2w1wA1 VAL 100 HA 0.07 0.30 1.01 -0.75 4.13 4.76 2w1wA1 VAL 100 HB 0.03 -0.00 0.10 -0.04 2.12 2.21 2w1wA1 VAL 100 HG13 0.03 -0.00 -0.19 -0.04 0.97 0.77 2w1wA1 VAL 100 HG23 0.02 -0.00 -0.14 -0.04 0.95 0.79 2w1wA1 ALA 101 H 0.10 0.66 0.32 -0.55 8.40 8.93 2w1wA1 ALA 101 HA 0.06 0.15 0.75 -0.75 4.34 4.55 2w1wA1 ALA 101 HB3 0.07 0.03 -0.11 -0.04 1.41 1.36 2w1wA1 ASN 102 H 0.06 0.16 0.13 -0.55 8.53 8.34 2w1wA1 ASN 102 HA 0.12 0.00 0.61 -0.75 4.76 4.74 2w1wA1 ASN 102 HB2 0.05 0.00 0.10 -0.04 2.88 2.98 2w1wA1 ASN 102 HB3 0.06 0.00 -0.05 -0.04 2.79 2.76 2w1wA1 ASN 102 HD21 0.03 0.02 -0.03 -0.04 7.03 7.00 2w1wA1 ASN 102 HD22 0.03 0.03 -0.01 -0.04 7.74 7.75 2w1wA1 LEU 103 H 0.21 0.72 0.38 -0.55 8.37 9.14 2w1wA1 LEU 103 HA 0.00 0.14 0.80 -0.75 4.35 4.53 2w1wA1 LEU 103 HB2 -0.24 0.06 -0.03 -0.04 1.64 1.39 2w1wA1 LEU 103 HB3 -0.17 0.08 -0.02 -0.04 1.64 1.48 2w1wA1 LEU 103 HG -0.01 0.00 -0.23 -0.04 1.64 1.36 2w1wA1 LEU 103 HD13 -0.63 0.01 -0.17 -0.04 0.93 0.11 2w1wA1 LEU 103 HD23 -0.05 0.03 -0.21 -0.04 0.89 0.62 2w1wA1 ASN 104 H -0.02 0.18 0.03 -0.55 8.53 8.17 2w1wA1 ASN 104 HA 0.03 0.05 0.76 -0.75 4.76 4.85 2w1wA1 ASN 104 HB2 -0.00 0.05 -0.05 -0.04 2.88 2.84 2w1wA1 ASN 104 HB3 0.01 0.10 -0.06 -0.04 2.79 2.80 2w1wA1 ASN 104 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 2w1wA1 ASN 104 HD22 0.00 0.03 -0.01 -0.04 7.74 7.72 2w1wA1 GLN 105 H 0.03 0.03 0.01 -0.55 8.47 8.00 2w1wA1 GLN 105 HA 0.02 0.00 0.24 -0.75 4.36 3.87 2w1wA1 GLN 105 HB2 0.04 0.00 0.06 -0.04 2.15 2.20 2w1wA1 GLN 105 HB3 0.02 -0.04 0.12 -0.04 2.02 2.08 2w1wA1 GLN 105 HG2 0.02 -0.02 -0.23 -0.04 2.40 2.12 2w1wA1 GLN 105 HG3 0.03 0.00 -0.12 -0.04 2.39 2.26 2w1wA1 GLN 105 HE21 0.02 -0.00 0.03 -0.04 6.97 6.97 2w1wA1 GLN 105 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 2w1wA1 GLY 106 H -0.00 0.60 0.32 -0.55 8.43 8.80 2w1wA1 GLY 106 HA2 0.00 -0.01 0.33 -0.51 4.01 3.83 2w1wA1 GLY 106 HA3 -0.00 0.15 0.81 -0.51 4.01 4.46 2w1wA1 ASN 107 H -0.00 0.12 0.12 -0.55 8.53 8.21 2w1wA1 ASN 107 HA -0.02 0.14 0.57 -0.75 4.76 4.70 2w1wA1 ASN 107 HB2 0.01 0.00 0.02 -0.04 2.88 2.86 2w1wA1 ASN 107 HB3 -0.00 0.00 0.02 -0.04 2.79 2.77 2w1wA1 ASN 107 HD21 0.01 -0.03 -0.17 -0.04 7.03 6.80 2w1wA1 ASN 107 HD22 0.00 0.01 -0.18 -0.04 7.74 7.53 2w1wA1 ASN 108 H -0.04 0.37 0.23 -0.55 8.53 8.54 2w1wA1 ASN 108 HA -0.03 0.10 0.87 -0.75 4.76 4.95 2w1wA1 ASN 108 HB2 -0.10 0.09 0.11 -0.04 2.88 2.94 2w1wA1 ASN 108 HB3 -0.05 -0.06 -0.05 -0.04 2.79 2.59 2w1wA1 ASN 108 HD21 -0.08 0.46 -0.14 -0.04 7.03 7.22 2w1wA1 ASN 108 HD22 -0.10 0.22 -0.10 -0.04 7.74 7.71 2w1wA1 VAL 109 H -0.01 0.14 0.16 -0.55 8.24 7.98 2w1wA1 VAL 109 HA 0.01 0.30 0.88 -0.75 4.13 4.56 2w1wA1 VAL 109 HB -0.01 -0.13 0.19 -0.04 2.12 2.12 2w1wA1 VAL 109 HG13 -0.02 0.02 -0.18 -0.04 0.97 0.75 2w1wA1 VAL 109 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.85 2w1wA1 ILE 110 H 0.07 0.65 0.39 -0.55 8.25 8.81 2w1wA1 ILE 110 HA 0.07 0.33 1.12 -0.75 4.18 4.94 2w1wA1 ILE 110 HB 0.11 -0.05 0.13 -0.04 1.89 2.04 2w1wA1 ILE 110 HG12 0.01 0.02 -0.17 -0.04 1.49 1.31 2w1wA1 ILE 110 HG13 -0.04 0.04 -0.32 -0.04 1.21 0.85 2w1wA1 ILE 110 HG23 0.17 0.00 -0.14 -0.04 0.93 0.92 2w1wA1 ILE 110 HD13 -0.10 -0.00 -0.12 -0.04 0.88 0.61 2w1wA1 ARG 111 H 0.09 0.70 0.39 -0.55 8.46 9.09 2w1wA1 ARG 111 HA 0.11 0.31 1.13 -0.75 4.34 5.13 2w1wA1 ARG 111 HB2 -0.11 -0.05 -0.15 -0.04 1.90 1.55 2w1wA1 ARG 111 HB3 -0.06 -0.07 0.04 -0.04 1.80 1.68 2w1wA1 ARG 111 HG2 -0.03 0.00 -0.31 -0.04 1.67 1.29 2w1wA1 ARG 111 HG3 -0.20 0.03 -0.16 -0.04 1.67 1.30 2w1wA1 ARG 111 HD2 -0.28 -0.03 -0.16 -0.04 3.22 2.72 2w1wA1 ARG 111 HD3 -0.71 0.04 -0.18 -0.04 3.22 2.32 2w1wA1 ALA 112 H 0.19 0.59 0.35 -0.55 8.40 8.98 2w1wA1 ALA 112 HA 0.09 0.36 0.90 -0.75 4.34 4.93 2w1wA1 ALA 112 HB3 0.02 -0.02 0.01 -0.04 1.41 1.38 2w1wA1 THR 113 H 0.06 0.65 0.25 -0.55 8.28 8.70 2w1wA1 THR 113 HA 0.27 0.27 0.96 -0.75 4.39 5.14 2w1wA1 THR 113 HB 0.07 -0.07 0.07 -0.04 4.32 4.35 2w1wA1 THR 113 HG23 0.17 0.08 -0.19 -0.04 1.22 1.23 2w1wA1 ALA 114 H 0.18 0.64 0.23 -0.55 8.40 8.91 2w1wA1 ALA 114 HA -0.14 0.13 0.58 -0.75 4.34 4.16 2w1wA1 ALA 114 HB3 -0.08 -0.04 0.10 -0.04 1.41 1.34 2w1wA1 ILE 115 H -0.03 0.37 0.28 -0.55 8.25 8.33 2w1wA1 ILE 115 HA 0.03 0.20 0.99 -0.75 4.18 4.64 2w1wA1 ILE 115 HB 0.02 -0.01 0.10 -0.04 1.89 1.95 2w1wA1 ILE 115 HG12 0.00 0.09 -0.17 -0.04 1.49 1.38 2w1wA1 ILE 115 HG13 0.00 -0.02 -0.24 -0.04 1.21 0.91 2w1wA1 ILE 115 HG23 0.02 0.05 -0.07 -0.04 0.93 0.89 2w1wA1 ILE 115 HD13 0.01 0.03 -0.09 -0.04 0.88 0.80 2w1wA1 ALA 116 H -0.02 0.11 0.07 -0.55 8.40 8.01 2w1wA1 ALA 116 HA 0.01 0.23 0.84 -0.75 4.34 4.66 2w1wA1 ALA 116 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 2w1wA1 SER 117 H 0.01 0.20 0.14 -0.55 8.46 8.26 2w1wA1 SER 117 HA 0.02 0.05 0.13 -0.75 4.49 3.94 2w1wA1 SER 117 HB2 0.01 0.05 0.14 -0.04 3.95 4.11 2w1wA1 SER 117 HB3 0.01 0.03 0.13 -0.04 3.93 4.06 2w1wA1 ASP 118 H 0.02 0.03 -0.45 -0.55 8.40 7.46 2w1wA1 ASP 118 HA 0.03 0.39 0.65 -0.75 4.63 4.95 2w1wA1 ASP 118 HB2 0.04 0.03 -0.03 -0.04 2.71 2.71 2w1wA1 ASP 118 HB3 0.06 -0.05 0.09 -0.04 2.70 2.76 2w1wA1 GLY 119 H 0.01 0.38 -0.52 -0.55 8.43 7.76 2w1wA1 GLY 119 HA2 0.00 0.17 0.12 -0.51 4.01 3.79 2w1wA1 GLY 119 HA3 0.05 -0.04 0.45 -0.51 4.01 3.96 2w1wA1 GLY 120 H -0.29 0.05 0.15 -0.55 8.43 7.79 2w1wA1 GLY 120 HA2 -0.41 0.22 0.57 -0.51 4.01 3.88 2w1wA1 GLY 120 HA3 -1.33 0.01 0.27 -0.51 4.01 2.45 2w1wA1 PRO 121 HA 0.22 0.03 0.64 -0.51 4.44 4.82 2w1wA1 PRO 121 HB2 0.27 0.14 -0.03 -0.04 2.28 2.62 2w1wA1 PRO 121 HB3 0.10 0.03 0.03 -0.04 2.02 2.14 2w1wA1 PRO 121 HG2 -0.36 -0.03 -0.21 -0.04 2.03 1.38 2w1wA1 PRO 121 HG3 -0.92 0.04 -0.05 -0.04 2.03 1.06 2w1wA1 PRO 121 HD2 -0.69 -0.00 0.10 -0.04 3.68 3.05 2w1wA1 PRO 121 HD3 -0.42 0.44 0.19 -0.04 3.65 3.82 2w1wA1 ASN 122 H 0.39 0.35 0.33 -0.55 8.53 9.06 2w1wA1 ASN 122 HA 0.31 0.21 0.88 -0.75 4.76 5.41 2w1wA1 ASN 122 HB2 0.00 0.00 0.21 -0.04 2.88 3.06 2w1wA1 ASN 122 HB3 0.08 -0.00 0.02 -0.04 2.79 2.85 2w1wA1 ASN 122 HD21 -0.45 -0.04 0.01 -0.04 7.03 6.50 2w1wA1 ASN 122 HD22 -0.19 0.09 0.01 -0.04 7.74 7.61 2w1wA1 VAL 123 H 0.39 0.47 0.36 -0.55 8.24 8.92 2w1wA1 VAL 123 HA 0.44 0.25 1.11 -0.75 4.13 5.17 2w1wA1 VAL 123 HB 0.36 -0.10 0.12 -0.04 2.12 2.45 2w1wA1 VAL 123 HG13 0.57 0.00 -0.16 -0.04 0.97 1.33 2w1wA1 VAL 123 HG23 0.16 0.06 -0.21 -0.04 0.95 0.92 2w1wA1 ASP 124 H 0.37 0.79 0.39 -0.55 8.40 9.41 2w1wA1 ASP 124 HA 0.21 0.04 0.70 -0.75 4.63 4.82 2w1wA1 ASP 124 HB2 -0.24 0.02 -0.02 -0.04 2.71 2.43 2w1wA1 ASP 124 HB3 -0.34 0.00 0.12 -0.04 2.70 2.44 2w1wA1 TYR 125 H 0.09 0.37 0.32 -0.55 8.29 8.51 2w1wA1 TYR 125 HA 0.24 0.10 0.49 -0.75 4.56 4.64 2w1wA1 TYR 125 HB2 -0.08 0.12 -0.02 -0.04 3.06 3.03 2w1wA1 TYR 125 HB3 0.06 0.05 -0.02 -0.04 2.98 3.02 2w1wA1 TYR 125 HD2 -0.02 0.02 -0.46 -0.04 7.15 6.65 2w1wA1 TYR 125 HE2 -0.00 0.04 -0.13 -0.04 6.85 6.71 2w1wA1 LEU 126 H -0.42 0.61 0.27 -0.55 8.37 8.30 2w1wA1 LEU 126 HA -0.21 0.23 0.86 -0.75 4.35 4.47 2w1wA1 LEU 126 HB2 -0.59 0.00 -0.00 -0.04 1.64 1.01 2w1wA1 LEU 126 HB3 -1.40 -0.00 0.14 -0.04 1.64 0.34 2w1wA1 LEU 126 HG -0.39 -0.01 -0.38 -0.04 1.64 0.82 2w1wA1 LEU 126 HD13 -0.79 0.02 -0.14 -0.04 0.93 -0.02 2w1wA1 LEU 126 HD23 -0.31 -0.00 -0.12 -0.04 0.89 0.42 2w1wA1 LYS 127 H -0.03 0.88 0.35 -0.55 8.42 9.06 2w1wA1 LYS 127 HA -0.22 0.19 0.93 -0.75 4.32 4.46 2w1wA1 LYS 127 HB2 -0.07 -0.04 -0.07 -0.04 1.87 1.65 2w1wA1 LYS 127 HB3 0.11 -0.00 0.13 -0.04 1.79 1.98 2w1wA1 LYS 127 HG2 -0.47 0.02 -0.29 -0.04 1.46 0.67 2w1wA1 LYS 127 HG3 -0.40 -0.03 -0.16 -0.04 1.46 0.83 2w1wA1 LYS 127 HD2 0.23 -0.03 -0.11 -0.04 1.69 1.75 2w1wA1 LYS 127 HD3 0.05 0.05 -0.11 -0.04 1.68 1.62 2w1wA1 LYS 127 HE2 -0.16 0.02 -0.10 -0.04 2.99 2.71 2w1wA1 LYS 127 HE3 -0.16 -0.05 -0.12 -0.04 2.99 2.62 2w1wA1 VAL 128 H -0.17 0.65 0.34 -0.55 8.24 8.52 2w1wA1 VAL 128 HA 0.03 0.40 1.05 -0.75 4.13 4.86 2w1wA1 VAL 128 HB 0.07 -0.02 0.13 -0.04 2.12 2.26 2w1wA1 VAL 128 HG13 0.02 0.02 -0.18 -0.04 0.97 0.79 2w1wA1 VAL 128 HG23 -0.15 -0.01 -0.21 -0.04 0.95 0.54 2w1wA1 PHE 129 H 0.29 0.43 0.19 -0.55 8.34 8.70 2w1wA1 PHE 129 HA 0.04 0.10 0.49 -0.75 4.62 4.49 2w1wA1 PHE 129 HB2 0.04 -0.11 0.20 -0.04 3.15 3.24 2w1wA1 PHE 129 HB3 0.02 0.14 0.03 -0.04 3.06 3.21 2w1wA1 PHE 129 HD2 0.01 0.16 -0.23 -0.04 7.28 7.19 2w1wA1 PHE 129 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 2w1wA1 PHE 129 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.20 2w1wA1 SER 130 H 0.03 0.25 0.26 -0.55 8.46 8.45 2w1wA1 SER 130 HA 0.33 0.24 0.91 -0.75 4.49 5.21 2w1wA1 SER 130 HB2 0.18 0.01 0.05 -0.04 3.95 4.15 2w1wA1 SER 130 HB3 0.17 -0.07 -0.27 -0.04 3.93 3.72 2w1wA1 ALA 131 H 0.03 0.38 0.13 -0.55 8.40 8.40 2w1wA1 ALA 131 HA 0.03 0.18 0.37 -0.75 4.34 4.17 2w1wA1 ALA 131 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37