============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 25 1.040 -16.182 -27.141 29.174 -99.200 -91.000 TRP6 25 1.020 -14.147 -28.357 29.033 -99.200 -91.000 TYR 35 0.840 -18.503 -23.011 14.890 -99.200 -91.000 TYR 36 0.840 -11.519 -22.786 18.504 -99.200 -91.000 TYR 37 0.840 -15.991 -25.433 25.201 -99.200 -91.000 TYR 41 0.840 -1.586 -28.018 31.213 -99.200 -91.000 PHE 53 1.000 -5.878 -29.798 26.746 -99.200 -91.000 TYR 57 0.840 -19.535 -28.830 18.239 -99.200 -91.000 TYR 73 0.840 0.405 -27.451 37.751 -99.200 -91.000 TYR 78 0.840 -8.556 -18.494 27.588 -99.200 -91.000 TRP 80 1.040 -11.201 -18.775 21.102 -99.200 -91.000 TRP6 80 1.020 -10.580 -16.781 19.970 -99.200 -91.000 TYR 87 0.840 -14.437 -11.765 10.169 -99.200 -91.000 PHE 89 1.000 -18.290 -14.681 19.671 -99.200 -91.000 TYR 91 0.840 -19.279 -17.014 23.738 -99.200 -91.000 TYR 98 0.840 -7.919 -29.551 42.470 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k2mD1 GLY 1 HA2 -0.02 -0.08 0.20 -0.51 4.01 3.60 3k2mD1 GLY 1 HA3 -0.02 -0.03 0.16 -0.51 4.01 3.61 3k2mD1 SER 2 H -0.03 0.05 0.09 -0.55 8.46 8.02 3k2mD1 SER 2 HA -0.05 0.05 0.42 -0.75 4.49 4.15 3k2mD1 SER 2 HB2 -0.04 -0.01 0.11 -0.04 3.95 3.97 3k2mD1 SER 2 HB3 -0.03 -0.03 0.07 -0.04 3.93 3.90 3k2mD1 SER 3 H -0.07 0.21 0.25 -0.55 8.46 8.30 3k2mD1 SER 3 HA -0.03 0.12 0.78 -0.75 4.49 4.60 3k2mD1 SER 3 HB2 -0.02 -0.00 0.11 -0.04 3.95 4.00 3k2mD1 SER 3 HB3 -0.03 0.14 -0.27 -0.04 3.93 3.73 3k2mD1 VAL 4 H -0.01 0.26 0.22 -0.55 8.24 8.16 3k2mD1 VAL 4 HA -0.02 0.18 0.65 -0.75 4.13 4.18 3k2mD1 VAL 4 HB 0.01 0.01 0.17 -0.04 2.12 2.27 3k2mD1 VAL 4 HG13 -0.04 0.00 -0.12 -0.04 0.97 0.77 3k2mD1 VAL 4 HG23 -0.00 -0.01 -0.06 -0.04 0.95 0.84 3k2mD1 SER 5 H 0.15 0.22 0.23 -0.55 8.46 8.52 3k2mD1 SER 5 HA 0.06 0.16 0.79 -0.75 4.49 4.74 3k2mD1 SER 5 HB2 0.32 -0.01 -0.00 -0.04 3.95 4.22 3k2mD1 SER 5 HB3 0.09 0.07 -0.02 -0.04 3.93 4.03 3k2mD1 SER 6 H 0.03 0.13 0.14 -0.55 8.46 8.21 3k2mD1 SER 6 HA 0.02 0.29 0.74 -0.75 4.49 4.79 3k2mD1 SER 6 HB2 -0.00 -0.10 0.19 -0.04 3.95 4.00 3k2mD1 SER 6 HB3 -0.01 0.16 0.02 -0.04 3.93 4.05 3k2mD1 VAL 7 H -0.02 0.55 0.23 -0.55 8.24 8.44 3k2mD1 VAL 7 HA -0.10 -0.05 0.40 -0.75 4.13 3.63 3k2mD1 VAL 7 HB -0.61 -0.02 0.08 -0.04 2.12 1.52 3k2mD1 VAL 7 HG13 -0.15 -0.01 -0.10 -0.04 0.97 0.66 3k2mD1 VAL 7 HG23 -0.68 -0.02 -0.20 -0.04 0.95 0.01 3k2mD1 PRO 8 HA 0.05 0.08 0.29 -0.51 4.44 4.34 3k2mD1 PRO 8 HB2 0.02 -0.00 -0.06 -0.04 2.28 2.19 3k2mD1 PRO 8 HB3 0.18 0.07 0.15 -0.04 2.02 2.39 3k2mD1 PRO 8 HG2 -0.54 0.02 -0.02 -0.04 2.03 1.45 3k2mD1 PRO 8 HG3 -0.35 0.07 -0.04 -0.04 2.03 1.67 3k2mD1 PRO 8 HD2 -0.15 0.09 0.20 -0.04 3.68 3.78 3k2mD1 PRO 8 HD3 -0.06 0.11 0.12 -0.04 3.65 3.77 3k2mD1 THR 9 H 0.05 0.05 0.15 -0.55 8.28 7.98 3k2mD1 THR 9 HA -0.01 0.30 0.92 -0.75 4.39 4.85 3k2mD1 THR 9 HB 0.00 0.00 0.12 -0.04 4.32 4.40 3k2mD1 THR 9 HG23 -0.01 0.00 -0.10 -0.04 1.22 1.07 3k2mD1 LYS 10 H 0.06 0.08 0.15 -0.55 8.42 8.16 3k2mD1 LYS 10 HA 0.02 0.17 0.65 -0.75 4.32 4.40 3k2mD1 LYS 10 HB2 0.02 0.06 -0.15 -0.04 1.87 1.76 3k2mD1 LYS 10 HB3 0.03 -0.09 0.01 -0.04 1.79 1.70 3k2mD1 LYS 10 HG2 0.02 -0.00 -0.21 -0.04 1.46 1.22 3k2mD1 LYS 10 HG3 0.01 0.03 0.04 -0.04 1.46 1.51 3k2mD1 LYS 10 HD2 0.01 0.03 -0.01 -0.04 1.69 1.67 3k2mD1 LYS 10 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 3k2mD1 LYS 10 HE2 -0.00 -0.00 -0.08 -0.04 2.99 2.87 3k2mD1 LYS 10 HE3 0.00 0.02 -0.02 -0.04 2.99 2.96 3k2mD1 LEU 11 H 0.02 0.29 0.11 -0.55 8.37 8.25 3k2mD1 LEU 11 HA 0.12 0.29 0.92 -0.75 4.35 4.93 3k2mD1 LEU 11 HB2 0.01 -0.01 -0.22 -0.04 1.64 1.38 3k2mD1 LEU 11 HB3 0.01 -0.01 -0.06 -0.04 1.64 1.54 3k2mD1 LEU 11 HG 0.02 -0.01 -0.37 -0.04 1.64 1.24 3k2mD1 LEU 11 HD13 0.12 0.04 -0.11 -0.04 0.93 0.94 3k2mD1 LEU 11 HD23 -0.03 -0.01 -0.28 -0.04 0.89 0.53 3k2mD1 GLU 12 H 0.05 0.70 0.36 -0.55 8.60 9.17 3k2mD1 GLU 12 HA -0.03 0.13 0.86 -0.75 4.29 4.50 3k2mD1 GLU 12 HB2 -0.03 -0.02 -0.01 -0.04 2.09 1.99 3k2mD1 GLU 12 HB3 -0.04 0.02 -0.01 -0.04 1.99 1.92 3k2mD1 GLU 12 HG2 -0.00 0.10 -0.37 -0.04 2.34 2.03 3k2mD1 GLU 12 HG3 0.00 -0.01 -0.31 -0.04 2.34 1.98 3k2mD1 VAL 13 H -0.14 0.27 0.21 -0.55 8.24 8.03 3k2mD1 VAL 13 HA -0.15 0.35 1.06 -0.75 4.13 4.63 3k2mD1 VAL 13 HB -0.42 -0.01 -0.06 -0.04 2.12 1.59 3k2mD1 VAL 13 HG13 -0.06 -0.01 -0.35 -0.04 0.97 0.50 3k2mD1 VAL 13 HG23 -0.54 -0.01 -0.12 -0.04 0.95 0.24 3k2mD1 VAL 14 H -0.20 0.54 0.32 -0.55 8.24 8.34 3k2mD1 VAL 14 HA -0.14 0.09 0.63 -0.75 4.13 3.95 3k2mD1 VAL 14 HB -0.06 0.05 -0.16 -0.04 2.12 1.90 3k2mD1 VAL 14 HG13 -0.04 0.01 -0.15 -0.04 0.97 0.75 3k2mD1 VAL 14 HG23 0.03 0.04 0.06 -0.04 0.95 1.04 3k2mD1 ALA 15 H 0.21 0.14 0.14 -0.55 8.40 8.34 3k2mD1 ALA 15 HA 0.12 0.12 0.73 -0.75 4.34 4.55 3k2mD1 ALA 15 HB3 0.14 0.03 0.10 -0.04 1.41 1.64 3k2mD1 ALA 16 H 0.02 0.60 0.39 -0.55 8.40 8.86 3k2mD1 ALA 16 HA 0.00 0.17 0.81 -0.75 4.34 4.57 3k2mD1 ALA 16 HB3 -0.01 -0.03 -0.12 -0.04 1.41 1.21 3k2mD1 THR 17 H 0.01 0.34 0.27 -0.55 8.28 8.35 3k2mD1 THR 17 HA 0.01 0.25 0.60 -0.75 4.39 4.50 3k2mD1 THR 17 HB 0.00 0.08 0.15 -0.04 4.32 4.52 3k2mD1 THR 17 HG23 -0.01 0.02 -0.20 -0.04 1.22 1.00 3k2mD1 PRO 18 HA 0.03 0.00 0.45 -0.51 4.44 4.42 3k2mD1 PRO 18 HB2 0.02 0.07 0.01 -0.04 2.28 2.34 3k2mD1 PRO 18 HB3 0.02 0.03 0.11 -0.04 2.02 2.15 3k2mD1 PRO 18 HG2 0.01 0.08 0.08 -0.04 2.03 2.16 3k2mD1 PRO 18 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 3k2mD1 PRO 18 HD2 0.01 0.11 0.19 -0.04 3.68 3.95 3k2mD1 PRO 18 HD3 0.01 0.17 0.18 -0.04 3.65 3.97 3k2mD1 THR 19 H 0.01 -0.02 -0.52 -0.55 8.28 7.20 3k2mD1 THR 19 HA 0.02 0.33 0.77 -0.75 4.39 4.75 3k2mD1 THR 19 HB 0.00 -0.01 0.19 -0.04 4.32 4.46 3k2mD1 THR 19 HG23 0.02 0.03 -0.10 -0.04 1.22 1.13 3k2mD1 SER 20 H -0.00 0.43 -0.01 -0.55 8.46 8.33 3k2mD1 SER 20 HA -0.08 0.36 0.94 -0.75 4.49 4.95 3k2mD1 SER 20 HB2 -0.05 0.12 0.07 -0.04 3.95 4.05 3k2mD1 SER 20 HB3 -0.04 -0.05 -0.15 -0.04 3.93 3.64 3k2mD1 LEU 21 H -0.08 0.58 0.40 -0.55 8.37 8.72 3k2mD1 LEU 21 HA -0.00 0.14 1.03 -0.75 4.35 4.76 3k2mD1 LEU 21 HB2 -0.07 -0.05 -0.02 -0.04 1.64 1.47 3k2mD1 LEU 21 HB3 -0.05 0.10 -0.09 -0.04 1.64 1.55 3k2mD1 LEU 21 HG -0.05 -0.05 -0.33 -0.04 1.64 1.17 3k2mD1 LEU 21 HD13 0.02 0.01 -0.22 -0.04 0.93 0.69 3k2mD1 LEU 21 HD23 0.18 0.01 -0.31 -0.04 0.89 0.73 3k2mD1 LEU 22 H -0.04 0.53 0.28 -0.55 8.37 8.59 3k2mD1 LEU 22 HA -0.02 0.20 0.90 -0.75 4.35 4.68 3k2mD1 LEU 22 HB2 -0.03 -0.03 0.07 -0.04 1.64 1.60 3k2mD1 LEU 22 HB3 -0.04 -0.01 0.11 -0.04 1.64 1.67 3k2mD1 LEU 22 HG -0.05 0.02 -0.28 -0.04 1.64 1.28 3k2mD1 LEU 22 HD13 -0.05 0.03 0.02 -0.04 0.93 0.89 3k2mD1 LEU 22 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.72 3k2mD1 ILE 23 H 0.03 0.69 0.30 -0.55 8.25 8.73 3k2mD1 ILE 23 HA -0.01 0.33 1.05 -0.75 4.18 4.80 3k2mD1 ILE 23 HB 0.13 0.05 0.01 -0.04 1.89 2.04 3k2mD1 ILE 23 HG12 0.21 0.03 -0.15 -0.04 1.49 1.54 3k2mD1 ILE 23 HG13 0.43 -0.07 -0.29 -0.04 1.21 1.25 3k2mD1 ILE 23 HG23 0.01 -0.03 -0.29 -0.04 0.93 0.58 3k2mD1 ILE 23 HD13 0.19 0.00 -0.24 -0.04 0.88 0.80 3k2mD1 SER 24 H 0.06 0.61 0.36 -0.55 8.46 8.94 3k2mD1 SER 24 HA -0.35 0.21 0.89 -0.75 4.49 4.49 3k2mD1 SER 24 HB2 -0.22 0.12 0.13 -0.04 3.95 3.93 3k2mD1 SER 24 HB3 -0.16 -0.03 -0.05 -0.04 3.93 3.65 3k2mD1 TRP 25 H -0.71 0.71 0.30 -0.55 7.97 7.72 3k2mD1 TRP 25 HA -0.08 0.26 0.85 -0.75 4.62 4.90 3k2mD1 TRP 25 HB2 -0.12 -0.11 0.23 -0.04 3.23 3.19 3k2mD1 TRP 25 HB3 -0.12 -0.04 -0.01 -0.04 3.23 3.02 3k2mD1 TRP 25 HD1 -0.29 0.21 -0.11 -0.04 7.22 6.99 3k2mD1 TRP 25 HE1 -1.62 0.15 -0.03 -0.04 10.20 8.66 3k2mD1 TRP 25 HE3 -0.11 -0.05 -0.49 -0.04 7.59 6.89 3k2mD1 TRP 25 HZ2 -0.29 0.11 -0.26 -0.04 7.44 6.96 3k2mD1 TRP 25 HZ3 -0.05 -0.04 -0.43 -0.04 7.13 6.58 3k2mD1 TRP 25 HH2 -0.01 0.04 -0.40 -0.04 7.19 6.77 3k2mD1 ASP 26 H 0.19 0.08 0.25 -0.55 8.40 8.37 3k2mD1 ASP 26 HA -0.03 0.09 0.61 -0.75 4.63 4.55 3k2mD1 ASP 26 HB2 0.03 0.10 0.08 -0.04 2.71 2.87 3k2mD1 ASP 26 HB3 0.03 -0.01 0.08 -0.04 2.70 2.76 3k2mD1 ALA 27 H -0.03 0.06 0.18 -0.55 8.40 8.06 3k2mD1 ALA 27 HA 0.07 0.17 0.48 -0.75 4.34 4.30 3k2mD1 ALA 27 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 3k2mD1 PRO 28 HA 0.07 0.01 0.34 -0.51 4.44 4.35 3k2mD1 PRO 28 HB2 0.04 0.07 0.03 -0.04 2.28 2.38 3k2mD1 PRO 28 HB3 0.15 0.01 0.08 -0.04 2.02 2.21 3k2mD1 PRO 28 HG2 0.14 0.00 -0.02 -0.04 2.03 2.11 3k2mD1 PRO 28 HG3 0.24 0.05 0.05 -0.04 2.03 2.33 3k2mD1 PRO 28 HD2 0.20 0.09 0.16 -0.04 3.68 4.08 3k2mD1 PRO 28 HD3 0.41 0.21 0.20 -0.04 3.65 4.43 3k2mD1 MET 29 H 0.01 0.09 0.14 -0.55 8.47 8.17 3k2mD1 MET 29 HA 0.02 0.13 0.66 -0.75 4.52 4.58 3k2mD1 MET 29 HB2 0.01 0.01 0.08 -0.04 2.15 2.20 3k2mD1 MET 29 HB3 0.02 -0.14 0.07 -0.04 2.03 1.94 3k2mD1 MET 29 HG2 0.01 0.04 0.07 -0.04 2.63 2.71 3k2mD1 MET 29 HG3 0.01 0.02 0.04 -0.04 2.56 2.60 3k2mD1 MET 29 HE3 0.01 0.01 -0.00 -0.04 2.10 2.08 3k2mD1 SER 30 H 0.02 0.17 0.15 -0.55 8.46 8.26 3k2mD1 SER 30 HA 0.01 0.16 0.43 -0.75 4.49 4.33 3k2mD1 SER 30 HB2 0.02 -0.04 0.13 -0.04 3.95 4.01 3k2mD1 SER 30 HB3 0.01 0.04 0.04 -0.04 3.93 3.98 3k2mD1 SER 31 H 0.02 0.03 -0.20 -0.55 8.46 7.76 3k2mD1 SER 31 HA 0.04 0.13 0.34 -0.75 4.49 4.24 3k2mD1 SER 31 HB2 0.05 0.06 0.06 -0.04 3.95 4.08 3k2mD1 SER 31 HB3 0.03 0.00 0.06 -0.04 3.93 3.98 3k2mD1 SER 32 H 0.03 0.37 -0.66 -0.55 8.46 7.65 3k2mD1 SER 32 HA 0.17 0.16 0.66 -0.75 4.49 4.73 3k2mD1 SER 32 HB2 -0.05 0.11 0.02 -0.04 3.95 3.99 3k2mD1 SER 32 HB3 -0.24 0.00 0.03 -0.04 3.93 3.68 3k2mD1 SER 33 H 0.05 0.40 -0.26 -0.55 8.46 8.11 3k2mD1 SER 33 HA -0.01 0.07 0.29 -0.75 4.49 4.08 3k2mD1 SER 33 HB2 0.24 0.12 -0.13 -0.04 3.95 4.14 3k2mD1 SER 33 HB3 0.24 -0.13 0.28 -0.04 3.93 4.28 3k2mD1 VAL 34 H -0.04 0.05 -0.19 -0.55 8.24 7.52 3k2mD1 VAL 34 HA -0.01 0.14 0.45 -0.75 4.13 3.95 3k2mD1 VAL 34 HB -0.04 0.00 0.06 -0.04 2.12 2.10 3k2mD1 VAL 34 HG13 -0.51 -0.01 -0.11 -0.04 0.97 0.29 3k2mD1 VAL 34 HG23 -0.08 -0.02 -0.13 -0.04 0.95 0.68 3k2mD1 TYR 35 H 0.07 0.73 0.52 -0.55 8.29 9.06 3k2mD1 TYR 35 HA 0.01 0.15 1.06 -0.75 4.56 5.02 3k2mD1 TYR 35 HB2 0.04 0.07 0.06 -0.04 3.06 3.20 3k2mD1 TYR 35 HB3 0.24 -0.06 0.01 -0.04 2.98 3.12 3k2mD1 TYR 35 HD2 0.00 0.04 0.00 -0.04 7.15 7.15 3k2mD1 TYR 35 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.77 3k2mD1 TYR 36 H -0.18 0.38 0.36 -0.55 8.29 8.29 3k2mD1 TYR 36 HA 0.14 0.02 0.29 -0.75 4.56 4.26 3k2mD1 TYR 36 HB2 0.11 0.13 0.16 -0.04 3.06 3.43 3k2mD1 TYR 36 HB3 0.13 0.10 0.15 -0.04 2.98 3.32 3k2mD1 TYR 36 HD2 0.07 0.05 -0.36 -0.04 7.15 6.88 3k2mD1 TYR 36 HE2 -0.33 0.00 -0.11 -0.04 6.85 6.36 3k2mD1 TYR 37 H 0.41 0.66 0.29 -0.55 8.29 9.10 3k2mD1 TYR 37 HA 0.09 0.30 1.11 -0.75 4.56 5.30 3k2mD1 TYR 37 HB2 0.14 -0.07 0.05 -0.04 3.06 3.15 3k2mD1 TYR 37 HB3 -0.28 0.04 -0.00 -0.04 2.98 2.69 3k2mD1 TYR 37 HD2 0.06 0.09 -0.21 -0.04 7.15 7.05 3k2mD1 TYR 37 HE2 0.15 0.07 -0.07 -0.04 6.85 6.97 3k2mD1 ARG 38 H 0.27 0.52 0.28 -0.55 8.46 8.99 3k2mD1 ARG 38 HA 0.08 0.24 1.05 -0.75 4.34 4.96 3k2mD1 ARG 38 HB2 0.18 -0.02 -0.02 -0.04 1.90 1.99 3k2mD1 ARG 38 HB3 0.25 -0.06 0.10 -0.04 1.80 2.06 3k2mD1 ARG 38 HG2 0.05 0.01 -0.36 -0.04 1.67 1.33 3k2mD1 ARG 38 HG3 -0.00 0.02 -0.08 -0.04 1.67 1.56 3k2mD1 ARG 38 HD2 -0.05 -0.02 -0.09 -0.04 3.22 3.02 3k2mD1 ARG 38 HD3 -0.24 -0.03 -0.10 -0.04 3.22 2.81 3k2mD1 ILE 39 H -0.31 0.82 0.38 -0.55 8.25 8.59 3k2mD1 ILE 39 HA -0.16 0.30 1.09 -0.75 4.18 4.66 3k2mD1 ILE 39 HB -1.41 -0.04 0.07 -0.04 1.89 0.48 3k2mD1 ILE 39 HG12 -0.11 -0.04 -0.19 -0.04 1.49 1.12 3k2mD1 ILE 39 HG13 -0.40 0.04 -0.14 -0.04 1.21 0.67 3k2mD1 ILE 39 HG23 -0.08 -0.00 -0.22 -0.04 0.93 0.58 3k2mD1 ILE 39 HD13 -0.17 -0.04 -0.35 -0.04 0.88 0.28 3k2mD1 THR 40 H 0.05 0.69 0.41 -0.55 8.28 8.87 3k2mD1 THR 40 HA 0.03 0.37 1.29 -0.75 4.39 5.33 3k2mD1 THR 40 HB 0.05 0.03 0.07 -0.04 4.32 4.44 3k2mD1 THR 40 HG23 0.13 -0.01 -0.21 -0.04 1.22 1.08 3k2mD1 TYR 41 H -0.16 0.56 0.36 -0.55 8.29 8.50 3k2mD1 TYR 41 HA 0.10 0.42 0.80 -0.75 4.56 5.13 3k2mD1 TYR 41 HB2 0.06 -0.01 -0.02 -0.04 3.06 3.05 3k2mD1 TYR 41 HB3 0.06 0.03 -0.10 -0.04 2.98 2.94 3k2mD1 TYR 41 HD2 0.02 0.00 -0.30 -0.04 7.15 6.84 3k2mD1 TYR 41 HE2 0.21 0.03 -0.13 -0.04 6.85 6.92 3k2mD1 GLY 42 H 0.28 0.52 0.33 -0.55 8.43 9.01 3k2mD1 GLY 42 HA2 0.26 0.03 0.50 -0.51 4.01 4.28 3k2mD1 GLY 42 HA3 0.10 0.30 0.45 -0.51 4.01 4.35 3k2mD1 GLU 43 H 0.06 0.19 0.17 -0.55 8.60 8.47 3k2mD1 GLU 43 HA -0.19 0.21 0.57 -0.75 4.29 4.12 3k2mD1 GLU 43 HB2 -0.02 0.00 0.13 -0.04 2.09 2.16 3k2mD1 GLU 43 HB3 -0.09 0.05 0.10 -0.04 1.99 2.02 3k2mD1 GLU 43 HG2 -0.34 0.05 0.02 -0.04 2.34 2.03 3k2mD1 GLU 43 HG3 -0.02 -0.04 0.08 -0.04 2.34 2.32 3k2mD1 THR 44 H -0.08 0.34 0.18 -0.55 8.28 8.17 3k2mD1 THR 44 HA 0.03 -0.01 0.37 -0.75 4.39 4.02 3k2mD1 THR 44 HB -0.02 0.01 0.04 -0.04 4.32 4.30 3k2mD1 THR 44 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 3k2mD1 GLY 45 H 0.02 0.05 0.12 -0.55 8.43 8.08 3k2mD1 GLY 45 HA2 0.01 -0.06 0.33 -0.51 4.01 3.78 3k2mD1 GLY 45 HA3 0.00 0.13 0.26 -0.51 4.01 3.89 3k2mD1 GLY 46 H 0.01 0.10 0.11 -0.55 8.43 8.10 3k2mD1 GLY 46 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 3k2mD1 GLY 46 HA3 0.01 0.10 0.23 -0.51 4.01 3.83 3k2mD1 ASN 47 H 0.02 -0.04 -0.27 -0.55 8.53 7.69 3k2mD1 ASN 47 HA 0.03 -0.01 0.23 -0.75 4.76 4.26 3k2mD1 ASN 47 HB2 0.02 0.13 -0.07 -0.04 2.88 2.91 3k2mD1 ASN 47 HB3 0.02 0.01 0.10 -0.04 2.79 2.88 3k2mD1 ASN 47 HD21 0.01 -0.02 -0.08 -0.04 7.03 6.91 3k2mD1 ASN 47 HD22 0.01 0.05 -0.15 -0.04 7.74 7.62 3k2mD1 SER 48 H 0.02 0.10 -0.24 -0.55 8.46 7.80 3k2mD1 SER 48 HA 0.01 0.11 0.51 -0.75 4.49 4.37 3k2mD1 SER 48 HB2 0.02 0.14 0.01 -0.04 3.95 4.08 3k2mD1 SER 48 HB3 0.01 -0.07 0.09 -0.04 3.93 3.92 3k2mD1 PRO 49 HA 0.01 0.04 0.40 -0.51 4.44 4.38 3k2mD1 PRO 49 HB2 -0.00 0.04 -0.02 -0.04 2.28 2.26 3k2mD1 PRO 49 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 3k2mD1 PRO 49 HG2 0.02 -0.02 0.09 -0.04 2.03 2.08 3k2mD1 PRO 49 HG3 0.01 0.02 0.09 -0.04 2.03 2.10 3k2mD1 PRO 49 HD2 0.01 0.06 0.22 -0.04 3.68 3.94 3k2mD1 PRO 49 HD3 0.01 0.15 0.19 -0.04 3.65 3.96 3k2mD1 VAL 50 H -0.01 0.15 0.19 -0.55 8.24 8.02 3k2mD1 VAL 50 HA -0.05 0.25 0.97 -0.75 4.13 4.55 3k2mD1 VAL 50 HB -0.05 0.02 0.04 -0.04 2.12 2.09 3k2mD1 VAL 50 HG13 0.05 0.02 -0.29 -0.04 0.97 0.71 3k2mD1 VAL 50 HG23 0.00 -0.03 -0.10 -0.04 0.95 0.79 3k2mD1 GLN 51 H -0.39 0.62 0.38 -0.55 8.47 8.53 3k2mD1 GLN 51 HA -0.13 0.10 0.82 -0.75 4.36 4.40 3k2mD1 GLN 51 HB2 -1.40 0.01 0.11 -0.04 2.15 0.83 3k2mD1 GLN 51 HB3 -0.19 -0.01 0.12 -0.04 2.02 1.90 3k2mD1 GLN 51 HG2 -0.21 0.01 0.05 -0.04 2.40 2.20 3k2mD1 GLN 51 HG3 -0.11 0.01 0.04 -0.04 2.39 2.29 3k2mD1 GLN 51 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 3k2mD1 GLN 51 HE22 -0.00 0.00 -0.04 -0.04 7.69 7.61 3k2mD1 GLU 52 H 0.01 0.24 0.24 -0.55 8.60 8.54 3k2mD1 GLU 52 HA 0.02 0.37 1.02 -0.75 4.29 4.95 3k2mD1 GLU 52 HB2 -0.01 0.02 0.02 -0.04 2.09 2.08 3k2mD1 GLU 52 HB3 -0.02 0.01 -0.27 -0.04 1.99 1.67 3k2mD1 GLU 52 HG2 -0.00 -0.05 -0.01 -0.04 2.34 2.24 3k2mD1 GLU 52 HG3 0.02 -0.02 -0.21 -0.04 2.34 2.09 3k2mD1 PHE 53 H -0.20 0.62 0.42 -0.55 8.34 8.63 3k2mD1 PHE 53 HA 0.05 0.07 0.51 -0.75 4.62 4.49 3k2mD1 PHE 53 HB2 0.08 0.02 0.20 -0.04 3.15 3.40 3k2mD1 PHE 53 HB3 0.09 0.10 0.07 -0.04 3.06 3.27 3k2mD1 PHE 53 HD2 0.19 0.07 -0.30 -0.04 7.28 7.20 3k2mD1 PHE 53 HE2 0.15 -0.03 -0.11 -0.04 7.38 7.35 3k2mD1 PHE 53 HZ 0.08 -0.01 -0.16 -0.04 7.32 7.19 3k2mD1 THR 54 H 0.24 0.17 0.24 -0.55 8.28 8.38 3k2mD1 THR 54 HA 0.13 0.34 1.20 -0.75 4.39 5.30 3k2mD1 THR 54 HB 0.12 0.09 0.12 -0.04 4.32 4.62 3k2mD1 THR 54 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.04 3k2mD1 VAL 55 H 0.30 0.53 0.36 -0.55 8.24 8.88 3k2mD1 VAL 55 HA 0.24 0.14 0.60 -0.75 4.13 4.36 3k2mD1 VAL 55 HB 0.28 0.01 0.18 -0.04 2.12 2.55 3k2mD1 VAL 55 HG13 0.45 -0.00 -0.09 -0.04 0.97 1.28 3k2mD1 VAL 55 HG23 0.57 0.03 -0.09 -0.04 0.95 1.42 3k2mD1 PRO 56 HA 0.24 0.21 0.66 -0.51 4.44 5.05 3k2mD1 PRO 56 HB2 -0.09 -0.08 0.10 -0.04 2.28 2.16 3k2mD1 PRO 56 HB3 0.08 0.09 0.16 -0.04 2.02 2.31 3k2mD1 PRO 56 HG2 0.00 -0.02 0.04 -0.04 2.03 2.01 3k2mD1 PRO 56 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 3k2mD1 PRO 56 HD2 0.14 0.10 0.24 -0.04 3.68 4.12 3k2mD1 PRO 56 HD3 0.12 0.16 0.18 -0.04 3.65 4.07 3k2mD1 TYR 57 H 0.35 0.35 0.07 -0.55 8.29 8.51 3k2mD1 TYR 57 HA 0.22 0.08 0.15 -0.75 4.56 4.26 3k2mD1 TYR 57 HB2 -0.01 0.03 -0.09 -0.04 3.06 2.93 3k2mD1 TYR 57 HB3 -0.03 -0.08 -0.37 -0.04 2.98 2.46 3k2mD1 TYR 57 HD2 0.02 0.07 -0.07 -0.04 7.15 7.13 3k2mD1 TYR 57 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.77 3k2mD1 SER 58 H -0.66 -0.02 -0.44 -0.55 8.46 6.80 3k2mD1 SER 58 HA -0.17 0.14 0.53 -0.75 4.49 4.25 3k2mD1 SER 58 HB2 -0.21 -0.00 0.09 -0.04 3.95 3.79 3k2mD1 SER 58 HB3 -0.69 -0.00 0.03 -0.04 3.93 3.23 3k2mD1 SER 59 H 0.09 0.47 -0.39 -0.55 8.46 8.09 3k2mD1 SER 59 HA -0.09 0.09 0.94 -0.75 4.49 4.67 3k2mD1 SER 59 HB2 0.21 0.13 0.08 -0.04 3.95 4.32 3k2mD1 SER 59 HB3 0.01 0.04 0.09 -0.04 3.93 4.04 3k2mD1 SER 60 H -0.37 0.11 0.09 -0.55 8.46 7.74 3k2mD1 SER 60 HA -1.72 0.23 0.63 -0.75 4.49 2.88 3k2mD1 SER 60 HB2 -0.81 0.21 0.14 -0.04 3.95 3.44 3k2mD1 SER 60 HB3 -0.44 0.06 -0.15 -0.04 3.93 3.36 3k2mD1 THR 61 H -0.64 0.26 0.13 -0.55 8.28 7.49 3k2mD1 THR 61 HA -0.63 0.27 0.72 -0.75 4.39 3.99 3k2mD1 THR 61 HB -0.23 -0.09 0.01 -0.04 4.32 3.97 3k2mD1 THR 61 HG23 -0.13 0.07 0.10 -0.04 1.22 1.22 3k2mD1 ALA 62 H 0.04 0.63 0.32 -0.55 8.40 8.84 3k2mD1 ALA 62 HA 0.11 0.07 0.44 -0.75 4.34 4.21 3k2mD1 ALA 62 HB3 0.50 0.04 -0.08 -0.04 1.41 1.83 3k2mD1 THR 63 H 0.03 0.19 0.19 -0.55 8.28 8.14 3k2mD1 THR 63 HA 0.00 0.32 1.07 -0.75 4.39 5.03 3k2mD1 THR 63 HB -0.05 0.02 0.08 -0.04 4.32 4.33 3k2mD1 THR 63 HG23 -0.03 -0.01 -0.05 -0.04 1.22 1.09 3k2mD1 ILE 64 H -0.07 0.51 0.29 -0.55 8.25 8.43 3k2mD1 ILE 64 HA -0.19 0.17 0.77 -0.75 4.18 4.17 3k2mD1 ILE 64 HB -0.21 -0.10 0.07 -0.04 1.89 1.61 3k2mD1 ILE 64 HG12 0.08 0.08 -0.15 -0.04 1.49 1.46 3k2mD1 ILE 64 HG13 0.09 -0.06 -0.54 -0.04 1.21 0.66 3k2mD1 ILE 64 HG23 -0.97 0.02 -0.19 -0.04 0.93 -0.25 3k2mD1 ILE 64 HD13 -0.07 0.00 -0.20 -0.04 0.88 0.57 3k2mD1 SER 65 H -0.17 0.22 0.12 -0.55 8.46 8.09 3k2mD1 SER 65 HA -0.09 0.20 1.00 -0.75 4.49 4.85 3k2mD1 SER 65 HB2 -0.06 0.04 -0.01 -0.04 3.95 3.88 3k2mD1 SER 65 HB3 -0.05 -0.04 0.10 -0.04 3.93 3.90 3k2mD1 GLY 66 H -0.03 0.13 0.20 -0.55 8.43 8.19 3k2mD1 GLY 66 HA2 0.01 -0.00 0.33 -0.51 4.01 3.84 3k2mD1 GLY 66 HA3 0.03 0.05 0.38 -0.51 4.01 3.96 3k2mD1 LEU 67 H -0.05 0.47 -0.10 -0.55 8.37 8.14 3k2mD1 LEU 67 HA 0.01 0.12 0.53 -0.75 4.35 4.26 3k2mD1 LEU 67 HB2 -0.07 -0.09 -0.29 -0.04 1.64 1.15 3k2mD1 LEU 67 HB3 -0.19 0.03 -0.08 -0.04 1.64 1.36 3k2mD1 LEU 67 HG -0.24 0.03 -0.40 -0.04 1.64 0.99 3k2mD1 LEU 67 HD13 -0.37 -0.03 -0.27 -0.04 0.93 0.22 3k2mD1 LEU 67 HD23 -0.68 0.01 -0.24 -0.04 0.89 -0.06 3k2mD1 SER 68 H 0.37 0.12 0.10 -0.55 8.46 8.50 3k2mD1 SER 68 HA 0.10 0.17 0.76 -0.75 4.49 4.76 3k2mD1 SER 68 HB2 0.17 -0.06 0.12 -0.04 3.95 4.14 3k2mD1 SER 68 HB3 0.09 0.07 0.04 -0.04 3.93 4.09 3k2mD1 PRO 69 HA 0.07 0.12 0.47 -0.51 4.44 4.58 3k2mD1 PRO 69 HB2 0.03 0.01 0.04 -0.04 2.28 2.31 3k2mD1 PRO 69 HB3 0.03 -0.04 0.08 -0.04 2.02 2.05 3k2mD1 PRO 69 HG2 0.03 -0.00 0.05 -0.04 2.03 2.07 3k2mD1 PRO 69 HG3 0.03 0.01 -0.06 -0.04 2.03 1.97 3k2mD1 PRO 69 HD2 0.05 0.06 0.19 -0.04 3.68 3.94 3k2mD1 PRO 69 HD3 0.05 0.24 0.24 -0.04 3.65 4.14 3k2mD1 GLY 70 H 0.05 0.11 0.12 -0.55 8.43 8.16 3k2mD1 GLY 70 HA2 -0.00 0.17 0.38 -0.51 4.01 4.05 3k2mD1 GLY 70 HA3 0.01 0.04 0.31 -0.51 4.01 3.85 3k2mD1 VAL 71 H 0.08 0.37 -0.42 -0.55 8.24 7.71 3k2mD1 VAL 71 HA -0.07 0.03 0.43 -0.75 4.13 3.76 3k2mD1 VAL 71 HB -0.03 0.04 0.06 -0.04 2.12 2.15 3k2mD1 VAL 71 HG13 -0.39 0.01 -0.10 -0.04 0.97 0.44 3k2mD1 VAL 71 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.87 3k2mD1 ASP 72 H -0.13 0.10 0.21 -0.55 8.40 8.04 3k2mD1 ASP 72 HA -0.02 0.16 0.58 -0.75 4.63 4.60 3k2mD1 ASP 72 HB2 -0.08 -0.05 0.20 -0.04 2.71 2.75 3k2mD1 ASP 72 HB3 -0.03 -0.02 -0.02 -0.04 2.70 2.59 3k2mD1 TYR 73 H 0.18 0.81 0.46 -0.55 8.29 9.19 3k2mD1 TYR 73 HA 0.08 0.20 0.97 -0.75 4.56 5.06 3k2mD1 TYR 73 HB2 0.12 0.00 0.03 -0.04 3.06 3.17 3k2mD1 TYR 73 HB3 0.15 0.02 -0.12 -0.04 2.98 2.99 3k2mD1 TYR 73 HD2 0.13 0.05 -0.15 -0.04 7.15 7.14 3k2mD1 TYR 73 HE2 0.10 0.07 -0.06 -0.04 6.85 6.92 3k2mD1 THR 74 H 0.19 0.73 0.23 -0.55 8.28 8.88 3k2mD1 THR 74 HA 0.12 0.24 1.07 -0.75 4.39 5.07 3k2mD1 THR 74 HB 0.09 0.03 0.00 -0.04 4.32 4.40 3k2mD1 THR 74 HG23 0.05 -0.00 -0.23 -0.04 1.22 1.00 3k2mD1 ILE 75 H 0.10 0.70 0.32 -0.55 8.25 8.82 3k2mD1 ILE 75 HA 0.14 0.33 1.01 -0.75 4.18 4.92 3k2mD1 ILE 75 HB 0.06 -0.05 0.05 -0.04 1.89 1.91 3k2mD1 ILE 75 HG12 0.05 -0.04 -0.16 -0.04 1.49 1.30 3k2mD1 ILE 75 HG13 0.15 0.03 -0.25 -0.04 1.21 1.11 3k2mD1 ILE 75 HG23 0.04 0.00 -0.21 -0.04 0.93 0.72 3k2mD1 ILE 75 HD13 0.16 0.00 -0.22 -0.04 0.88 0.78 3k2mD1 THR 76 H 0.04 0.64 0.34 -0.55 8.28 8.76 3k2mD1 THR 76 HA -0.12 0.31 1.16 -0.75 4.39 4.99 3k2mD1 THR 76 HB 0.00 -0.07 0.01 -0.04 4.32 4.23 3k2mD1 THR 76 HG23 -0.58 0.01 -0.21 -0.04 1.22 0.41 3k2mD1 VAL 77 H -0.27 0.65 0.33 -0.55 8.24 8.41 3k2mD1 VAL 77 HA -0.23 0.29 1.15 -0.75 4.13 4.59 3k2mD1 VAL 77 HB -0.44 -0.04 0.08 -0.04 2.12 1.68 3k2mD1 VAL 77 HG13 -1.09 -0.00 -0.18 -0.04 0.97 -0.34 3k2mD1 VAL 77 HG23 -0.37 -0.01 -0.25 -0.04 0.95 0.28 3k2mD1 TYR 78 H 0.16 0.78 0.38 -0.55 8.29 9.06 3k2mD1 TYR 78 HA -0.05 0.20 0.96 -0.75 4.56 4.91 3k2mD1 TYR 78 HB2 0.18 -0.11 0.09 -0.04 3.06 3.17 3k2mD1 TYR 78 HB3 -0.01 0.06 0.02 -0.04 2.98 3.01 3k2mD1 TYR 78 HD2 -0.01 0.15 -0.04 -0.04 7.15 7.20 3k2mD1 TYR 78 HE2 0.01 -0.01 -0.10 -0.04 6.85 6.71 3k2mD1 ALA 79 H 0.01 0.34 0.22 -0.55 8.40 8.43 3k2mD1 ALA 79 HA -0.17 0.21 1.03 -0.75 4.34 4.66 3k2mD1 ALA 79 HB3 -0.04 0.01 -0.08 -0.04 1.41 1.26 3k2mD1 TRP 80 H -0.22 0.57 0.35 -0.55 7.97 8.13 3k2mD1 TRP 80 HA -0.40 0.30 1.19 -0.75 4.62 4.96 3k2mD1 TRP 80 HB2 -1.57 -0.04 0.15 -0.04 3.23 1.73 3k2mD1 TRP 80 HB3 -0.57 0.02 0.06 -0.04 3.23 2.70 3k2mD1 TRP 80 HD1 -0.20 -0.03 -0.30 -0.04 7.22 6.64 3k2mD1 TRP 80 HE1 -0.13 -0.01 -0.12 -0.04 10.20 9.90 3k2mD1 TRP 80 HE3 -0.12 0.02 -0.15 -0.04 7.59 7.29 3k2mD1 TRP 80 HZ2 -0.08 0.01 -0.07 -0.04 7.44 7.26 3k2mD1 TRP 80 HZ3 0.01 0.04 -0.21 -0.04 7.13 6.94 3k2mD1 TRP 80 HH2 -0.01 0.00 -0.06 -0.04 7.19 7.08 3k2mD1 GLY 81 H -0.89 0.57 0.37 -0.55 8.43 7.94 3k2mD1 GLY 81 HA2 0.01 0.20 0.95 -0.51 4.01 4.66 3k2mD1 GLY 81 HA3 -0.44 0.13 0.28 -0.51 4.01 3.47 3k2mD1 GLU 82 H 0.18 0.44 0.24 -0.55 8.60 8.91 3k2mD1 GLU 82 HA 0.11 0.19 0.78 -0.75 4.29 4.61 3k2mD1 GLU 82 HB2 -0.39 -0.03 -0.09 -0.04 2.09 1.54 3k2mD1 GLU 82 HB3 0.08 0.01 0.07 -0.04 1.99 2.11 3k2mD1 GLU 82 HG2 0.02 0.10 -0.15 -0.04 2.34 2.27 3k2mD1 GLU 82 HG3 -0.05 -0.06 -0.37 -0.04 2.34 1.81 3k2mD1 ASP 83 H 0.28 0.60 0.20 -0.55 8.40 8.93 3k2mD1 ASP 83 HA 0.18 0.24 0.67 -0.75 4.63 4.96 3k2mD1 ASP 83 HB2 -0.08 -0.09 0.18 -0.04 2.71 2.69 3k2mD1 ASP 83 HB3 -0.16 0.11 0.03 -0.04 2.70 2.64 3k2mD1 SER 84 H 0.02 0.18 0.15 -0.55 8.46 8.27 3k2mD1 SER 84 HA 0.05 0.16 0.39 -0.75 4.49 4.33 3k2mD1 SER 84 HB2 0.02 0.04 0.11 -0.04 3.95 4.07 3k2mD1 SER 84 HB3 0.02 0.03 0.13 -0.04 3.93 4.07 3k2mD1 ALA 85 H 0.07 -0.00 -0.32 -0.55 8.40 7.60 3k2mD1 ALA 85 HA 0.06 0.21 0.73 -0.75 4.34 4.58 3k2mD1 ALA 85 HB3 0.15 0.00 0.05 -0.04 1.41 1.57 3k2mD1 GLY 86 H 0.06 0.52 -0.36 -0.55 8.43 8.10 3k2mD1 GLY 86 HA2 -0.03 0.06 0.23 -0.51 4.01 3.77 3k2mD1 GLY 86 HA3 -0.08 0.11 0.57 -0.51 4.01 4.11 3k2mD1 TYR 87 H 0.20 -0.04 -0.11 -0.55 8.29 7.79 3k2mD1 TYR 87 HA 0.03 0.24 1.01 -0.75 4.56 5.09 3k2mD1 TYR 87 HB2 0.05 -0.12 -0.01 -0.04 3.06 2.94 3k2mD1 TYR 87 HB3 0.08 0.17 -0.06 -0.04 2.98 3.14 3k2mD1 TYR 87 HD2 0.03 -0.05 -0.10 -0.04 7.15 6.99 3k2mD1 TYR 87 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 3k2mD1 MET 88 H 0.21 0.11 0.17 -0.55 8.47 8.40 3k2mD1 MET 88 HA 0.14 0.32 0.67 -0.75 4.52 4.89 3k2mD1 MET 88 HB2 0.26 -0.05 0.09 -0.04 2.15 2.41 3k2mD1 MET 88 HB3 0.36 0.04 0.08 -0.04 2.03 2.47 3k2mD1 MET 88 HG2 0.03 -0.04 0.07 -0.04 2.63 2.66 3k2mD1 MET 88 HG3 0.07 -0.01 0.00 -0.04 2.56 2.58 3k2mD1 MET 88 HE3 0.06 -0.01 -0.23 -0.04 2.10 1.88 3k2mD1 PHE 89 H -0.18 0.65 0.41 -0.55 8.34 8.67 3k2mD1 PHE 89 HA -0.07 0.09 0.52 -0.75 4.62 4.41 3k2mD1 PHE 89 HB2 -0.24 0.01 0.09 -0.04 3.15 2.97 3k2mD1 PHE 89 HB3 -0.08 0.05 -0.11 -0.04 3.06 2.88 3k2mD1 PHE 89 HD2 -0.30 0.12 -0.35 -0.04 7.28 6.71 3k2mD1 PHE 89 HE2 -0.77 0.03 -0.44 -0.04 7.38 6.16 3k2mD1 PHE 89 HZ -0.18 0.10 -0.13 -0.04 7.32 7.06 3k2mD1 MET 90 H -0.45 0.18 0.18 -0.55 8.47 7.84 3k2mD1 MET 90 HA -1.36 0.20 0.90 -0.75 4.52 3.51 3k2mD1 MET 90 HB2 -1.95 -0.09 0.05 -0.04 2.15 0.12 3k2mD1 MET 90 HB3 -0.57 -0.02 0.14 -0.04 2.03 1.54 3k2mD1 MET 90 HG2 -0.37 0.44 0.07 -0.04 2.63 2.73 3k2mD1 MET 90 HG3 -1.24 -0.08 0.01 -0.04 2.56 1.21 3k2mD1 MET 90 HE3 0.03 0.00 -0.02 -0.04 2.10 2.07 3k2mD1 TYR 91 H -0.31 0.55 0.40 -0.55 8.29 8.38 3k2mD1 TYR 91 HA -0.00 0.01 0.84 -0.75 4.56 4.65 3k2mD1 TYR 91 HB2 -0.13 0.05 0.23 -0.04 3.06 3.17 3k2mD1 TYR 91 HB3 -0.04 0.08 0.25 -0.04 2.98 3.23 3k2mD1 TYR 91 HD2 -0.10 0.04 -0.05 -0.04 7.15 6.99 3k2mD1 TYR 91 HE2 -0.03 -0.00 -0.11 -0.04 6.85 6.67 3k2mD1 SER 92 H 0.12 0.46 0.33 -0.55 8.46 8.82 3k2mD1 SER 92 HA -0.01 0.07 0.62 -0.75 4.49 4.42 3k2mD1 SER 92 HB2 0.02 -0.08 0.04 -0.04 3.95 3.88 3k2mD1 SER 92 HB3 0.02 -0.07 -0.06 -0.04 3.93 3.78 3k2mD1 PRO 93 HA -0.15 0.25 0.55 -0.51 4.44 4.58 3k2mD1 PRO 93 HB2 -0.66 0.01 -0.04 -0.04 2.28 1.55 3k2mD1 PRO 93 HB3 -0.59 -0.05 0.10 -0.04 2.02 1.44 3k2mD1 PRO 93 HG2 -0.20 -0.02 -0.05 -0.04 2.03 1.71 3k2mD1 PRO 93 HG3 -0.19 -0.01 0.02 -0.04 2.03 1.81 3k2mD1 PRO 93 HD2 -0.04 0.01 0.19 -0.04 3.68 3.81 3k2mD1 PRO 93 HD3 0.01 0.21 0.30 -0.04 3.65 4.12 3k2mD1 ILE 94 H -0.23 0.51 0.33 -0.55 8.25 8.30 3k2mD1 ILE 94 HA -0.09 0.17 0.88 -0.75 4.18 4.39 3k2mD1 ILE 94 HB -0.07 0.16 -0.20 -0.04 1.89 1.74 3k2mD1 ILE 94 HG12 -0.04 -0.01 -0.21 -0.04 1.49 1.19 3k2mD1 ILE 94 HG13 -0.04 0.02 0.01 -0.04 1.21 1.17 3k2mD1 ILE 94 HG23 -0.13 0.00 -0.08 -0.04 0.93 0.68 3k2mD1 ILE 94 HD13 -0.01 -0.01 -0.43 -0.04 0.88 0.38 3k2mD1 SER 95 H -0.05 0.25 0.18 -0.55 8.46 8.29 3k2mD1 SER 95 HA -0.06 0.31 1.00 -0.75 4.49 4.98 3k2mD1 SER 95 HB2 -0.01 0.01 -0.03 -0.04 3.95 3.88 3k2mD1 SER 95 HB3 -0.09 -0.02 -0.17 -0.04 3.93 3.62 3k2mD1 ILE 96 H 0.02 0.64 0.36 -0.55 8.25 8.72 3k2mD1 ILE 96 HA 0.03 0.12 0.80 -0.75 4.18 4.37 3k2mD1 ILE 96 HB 0.02 0.02 -0.23 -0.04 1.89 1.66 3k2mD1 ILE 96 HG12 0.10 0.18 -0.02 -0.04 1.49 1.71 3k2mD1 ILE 96 HG13 0.05 -0.02 0.15 -0.04 1.21 1.35 3k2mD1 ILE 96 HG23 0.03 -0.00 -0.24 -0.04 0.93 0.68 3k2mD1 ILE 96 HD13 0.02 -0.00 -0.02 -0.04 0.88 0.83 3k2mD1 ASN 97 H 0.07 0.17 0.20 -0.55 8.53 8.43 3k2mD1 ASN 97 HA 0.12 0.33 1.16 -0.75 4.76 5.61 3k2mD1 ASN 97 HB2 0.06 -0.03 0.12 -0.04 2.88 2.99 3k2mD1 ASN 97 HB3 0.06 0.03 0.01 -0.04 2.79 2.84 3k2mD1 ASN 97 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.94 3k2mD1 ASN 97 HD22 0.03 0.02 -0.02 -0.04 7.74 7.72 3k2mD1 TYR 98 H 0.20 0.72 0.39 -0.55 8.29 9.05 3k2mD1 TYR 98 HA 0.05 0.11 0.66 -0.75 4.56 4.63 3k2mD1 TYR 98 HB2 0.05 0.02 -0.49 -0.04 3.06 2.61 3k2mD1 TYR 98 HB3 0.08 -0.03 -0.19 -0.04 2.98 2.80 3k2mD1 TYR 98 HD2 0.04 0.03 -0.16 -0.04 7.15 7.02 3k2mD1 TYR 98 HE2 0.02 -0.06 -0.10 -0.04 6.85 6.67 3k2mD1 ARG 99 H -0.84 0.27 0.15 -0.55 8.46 7.48 3k2mD1 ARG 99 HA 0.13 0.22 0.64 -0.75 4.34 4.58 3k2mD1 ARG 99 HB2 -0.02 0.06 -0.31 -0.04 1.90 1.59 3k2mD1 ARG 99 HB3 -0.04 -0.06 -0.32 -0.04 1.80 1.34 3k2mD1 ARG 99 HG2 -0.19 -0.11 -0.08 -0.04 1.67 1.25 3k2mD1 ARG 99 HG3 -0.18 -0.04 -0.25 -0.04 1.67 1.16 3k2mD1 ARG 99 HD2 -0.05 0.12 -0.02 -0.04 3.22 3.22 3k2mD1 ARG 99 HD3 -0.06 -0.00 -0.10 -0.04 3.22 3.02 3k2mD1 THR 100 H 0.10 0.20 0.08 -0.55 8.28 8.11 3k2mD1 THR 100 HA 0.05 0.08 0.68 -0.75 4.39 4.45 3k2mD1 THR 100 HB 0.05 -0.06 0.11 -0.04 4.32 4.38 3k2mD1 THR 100 HG23 0.09 -0.00 -0.17 -0.04 1.22 1.09 3k2mD1 CYS 101 H 0.02 0.13 0.03 -0.55 8.50 8.14 3k2mD1 CYS 101 HA 0.00 0.05 0.18 -0.75 4.58 4.06 3k2mD1 CYS 101 HB2 -0.00 0.16 0.01 -0.04 2.97 3.10 3k2mD1 CYS 101 HB3 0.00 0.03 0.04 -0.04 2.97 3.00