============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 10 0.840 -27.637 3.074 17.743 -99.200 -91.000 PHE 16 1.000 -25.982 11.140 29.273 -99.200 -91.000 TYR 34 0.840 -21.877 13.764 33.566 -99.200 -91.000 TYR 35 0.840 -24.588 16.857 30.368 -99.200 -91.000 PHE 43 1.000 -21.206 7.542 19.399 -99.200 -91.000 TYR 52 0.840 -14.114 -5.899 15.843 -99.200 -91.000 TYR 61 0.840 -20.470 2.138 7.581 -99.200 -91.000 TYR 66 0.840 -21.013 2.182 16.704 -99.200 -91.000 HIS 68 0.900 -15.661 10.870 11.537 -99.200 -91.000 TRP 99 1.040 -31.361 -1.404 16.949 -99.200 -91.000 TRP6 99 1.020 -29.823 -3.109 16.341 -99.200 -91.000 HIS 103 0.900 -33.235 -5.623 15.458 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k1iA1 SER 19 HA 0.01 -0.03 0.18 -0.75 4.49 3.89 3k1iA1 SER 19 HB2 0.01 -0.08 0.16 -0.04 3.95 4.00 3k1iA1 SER 19 HB3 0.01 0.06 0.09 -0.04 3.93 4.04 3k1iA1 PRO 20 HA 0.01 0.05 0.42 -0.51 4.44 4.40 3k1iA1 PRO 20 HB2 0.08 0.01 0.02 -0.04 2.28 2.36 3k1iA1 PRO 20 HB3 0.04 0.04 0.12 -0.04 2.02 2.17 3k1iA1 PRO 20 HG2 0.03 0.04 0.09 -0.04 2.03 2.15 3k1iA1 PRO 20 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 3k1iA1 PRO 20 HD2 0.02 0.03 0.18 -0.04 3.68 3.86 3k1iA1 PRO 20 HD3 0.01 0.36 0.18 -0.04 3.65 4.17 3k1iA1 ALA 21 H 0.03 0.13 -0.48 -0.55 8.40 7.53 3k1iA1 ALA 21 HA 0.59 0.07 0.58 -0.75 4.34 4.83 3k1iA1 ALA 21 HB3 -0.34 0.04 0.01 -0.04 1.41 1.08 3k1iA1 LYS 22 H 0.05 0.37 -0.06 -0.55 8.42 8.23 3k1iA1 LYS 22 HA 0.09 0.12 0.57 -0.75 4.32 4.34 3k1iA1 LYS 22 HB2 0.03 -0.00 0.09 -0.04 1.87 1.94 3k1iA1 LYS 22 HB3 0.03 -0.00 0.12 -0.04 1.79 1.90 3k1iA1 LYS 22 HG2 0.02 0.13 0.13 -0.04 1.46 1.70 3k1iA1 LYS 22 HG3 0.01 -0.03 -0.05 -0.04 1.46 1.35 3k1iA1 LYS 22 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.59 3k1iA1 LYS 22 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 3k1iA1 LYS 22 HE2 -0.00 0.04 -0.03 -0.04 2.99 2.95 3k1iA1 LYS 22 HE3 -0.00 -0.04 -0.07 -0.04 2.99 2.83 3k1iA1 LEU 23 H 0.01 0.27 -0.23 -0.55 8.37 7.88 3k1iA1 LEU 23 HA -0.05 0.04 0.38 -0.75 4.35 3.97 3k1iA1 LEU 23 HB2 -0.03 0.06 0.08 -0.04 1.64 1.70 3k1iA1 LEU 23 HB3 -0.09 0.07 -0.00 -0.04 1.64 1.58 3k1iA1 LEU 23 HG -0.04 0.04 -0.02 -0.04 1.64 1.58 3k1iA1 LEU 23 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.75 3k1iA1 LEU 23 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.79 3k1iA1 ILE 24 H -0.12 0.49 0.00 -0.55 8.25 8.07 3k1iA1 ILE 24 HA -0.54 0.01 0.38 -0.75 4.18 3.28 3k1iA1 ILE 24 HB -0.72 0.03 0.16 -0.04 1.89 1.31 3k1iA1 ILE 24 HG12 -0.50 -0.04 0.05 -0.04 1.49 0.95 3k1iA1 ILE 24 HG13 -0.27 0.20 0.12 -0.04 1.21 1.22 3k1iA1 ILE 24 HG23 -1.73 -0.00 -0.12 -0.04 0.93 -0.96 3k1iA1 ILE 24 HD13 -0.63 -0.01 -0.02 -0.04 0.88 0.18 3k1iA1 GLU 25 H -0.01 0.42 -0.23 -0.55 8.60 8.23 3k1iA1 GLU 25 HA 0.13 -0.01 0.43 -0.75 4.29 4.09 3k1iA1 GLU 25 HB2 0.39 0.04 0.09 -0.04 2.09 2.58 3k1iA1 GLU 25 HB3 0.15 0.17 0.14 -0.04 1.99 2.41 3k1iA1 GLU 25 HG2 0.08 -0.01 -0.18 -0.04 2.34 2.20 3k1iA1 GLU 25 HG3 0.15 -0.09 -0.07 -0.04 2.34 2.29 3k1iA1 MET 26 H -0.02 0.60 -0.08 -0.55 8.47 8.42 3k1iA1 MET 26 HA -0.01 -0.04 0.40 -0.75 4.52 4.11 3k1iA1 MET 26 HB2 -0.05 0.10 0.26 -0.04 2.15 2.42 3k1iA1 MET 26 HB3 -0.05 -0.04 -0.01 -0.04 2.03 1.88 3k1iA1 MET 26 HG2 -0.01 -0.05 0.03 -0.04 2.63 2.55 3k1iA1 MET 26 HG3 -0.00 0.01 0.06 -0.04 2.56 2.59 3k1iA1 MET 26 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 3k1iA1 LEU 27 H -0.18 0.84 -0.01 -0.55 8.37 8.47 3k1iA1 LEU 27 HA -0.14 -0.06 0.45 -0.75 4.35 3.85 3k1iA1 LEU 27 HB2 -0.50 0.18 0.12 -0.04 1.64 1.40 3k1iA1 LEU 27 HB3 -0.32 -0.08 0.04 -0.04 1.64 1.25 3k1iA1 LEU 27 HG -0.25 0.31 -0.12 -0.04 1.64 1.54 3k1iA1 LEU 27 HD13 -0.26 -0.02 -0.08 -0.04 0.93 0.53 3k1iA1 LEU 27 HD23 -0.13 -0.05 -0.01 -0.04 0.89 0.66 3k1iA1 TYR 28 H -0.22 0.67 -0.13 -0.55 8.29 8.05 3k1iA1 TYR 28 HA -0.20 -0.02 0.52 -0.75 4.56 4.10 3k1iA1 TYR 28 HB2 -0.09 0.18 0.22 -0.04 3.06 3.34 3k1iA1 TYR 28 HB3 -0.06 -0.07 0.01 -0.04 2.98 2.82 3k1iA1 TYR 28 HD2 -0.18 -0.03 -0.07 -0.04 7.15 6.83 3k1iA1 TYR 28 HE2 -0.19 -0.02 -0.06 -0.04 6.85 6.54 3k1iA1 GLU 29 H 0.03 0.64 0.03 -0.55 8.60 8.75 3k1iA1 GLU 29 HA 0.01 0.00 0.48 -0.75 4.29 4.03 3k1iA1 GLU 29 HB2 0.00 0.08 0.14 -0.04 2.09 2.27 3k1iA1 GLU 29 HB3 -0.01 -0.06 -0.00 -0.04 1.99 1.87 3k1iA1 GLU 29 HG2 0.03 -0.04 0.01 -0.04 2.34 2.29 3k1iA1 GLU 29 HG3 0.06 0.07 -0.01 -0.04 2.34 2.42 3k1iA1 GLY 30 H -0.03 0.88 0.09 -0.55 8.43 8.82 3k1iA1 GLY 30 HA2 -0.10 -0.05 0.57 -0.51 4.01 3.93 3k1iA1 GLY 30 HA3 0.03 0.08 0.31 -0.51 4.01 3.92 3k1iA1 ILE 31 H -0.06 0.63 -0.13 -0.55 8.25 8.15 3k1iA1 ILE 31 HA -0.02 -0.04 0.51 -0.75 4.18 3.87 3k1iA1 ILE 31 HB -0.08 0.31 0.19 -0.04 1.89 2.28 3k1iA1 ILE 31 HG12 -0.26 0.25 0.21 -0.04 1.49 1.65 3k1iA1 ILE 31 HG13 -0.31 -0.05 0.05 -0.04 1.21 0.86 3k1iA1 ILE 31 HG23 -0.10 -0.04 -0.09 -0.04 0.93 0.66 3k1iA1 ILE 31 HD13 -1.15 -0.04 0.01 -0.04 0.88 -0.34 3k1iA1 LEU 32 H -0.01 0.45 -0.20 -0.55 8.37 8.06 3k1iA1 LEU 32 HA -0.00 -0.04 0.47 -0.75 4.35 4.02 3k1iA1 LEU 32 HB2 -0.02 0.14 0.24 -0.04 1.64 1.96 3k1iA1 LEU 32 HB3 -0.02 -0.05 0.03 -0.04 1.64 1.56 3k1iA1 LEU 32 HG -0.00 -0.03 0.02 -0.04 1.64 1.58 3k1iA1 LEU 32 HD13 0.00 -0.01 0.05 -0.04 0.93 0.94 3k1iA1 LEU 32 HD23 -0.00 -0.01 -0.15 -0.04 0.89 0.68 3k1iA1 ARG 33 H -0.09 0.55 -0.00 -0.55 8.46 8.36 3k1iA1 ARG 33 HA -0.13 0.02 0.36 -0.75 4.34 3.84 3k1iA1 ARG 33 HB2 -0.32 0.04 0.23 -0.04 1.90 1.81 3k1iA1 ARG 33 HB3 -0.36 -0.04 0.01 -0.04 1.80 1.37 3k1iA1 ARG 33 HG2 -0.12 -0.03 0.02 -0.04 1.67 1.50 3k1iA1 ARG 33 HG3 -0.11 0.10 0.02 -0.04 1.67 1.64 3k1iA1 ARG 33 HD2 -0.18 -0.02 -0.01 -0.04 3.22 2.97 3k1iA1 ARG 33 HD3 -0.10 -0.01 -0.02 -0.04 3.22 3.04 3k1iA1 PHE 34 H -0.17 0.54 0.06 -0.55 8.34 8.22 3k1iA1 PHE 34 HA -0.15 -0.01 0.48 -0.75 4.62 4.18 3k1iA1 PHE 34 HB2 -0.04 0.14 0.10 -0.04 3.15 3.31 3k1iA1 PHE 34 HB3 0.02 0.01 0.00 -0.04 3.06 3.05 3k1iA1 PHE 34 HD2 0.17 0.02 -0.04 -0.04 7.28 7.39 3k1iA1 PHE 34 HE2 0.11 -0.01 -0.02 -0.04 7.38 7.42 3k1iA1 PHE 34 HZ 0.06 -0.00 -0.01 -0.04 7.32 7.32 3k1iA1 SER 35 H 0.08 0.65 -0.14 -0.55 8.46 8.51 3k1iA1 SER 35 HA 0.06 -0.03 0.37 -0.75 4.49 4.13 3k1iA1 SER 35 HB2 0.03 0.23 0.22 -0.04 3.95 4.39 3k1iA1 SER 35 HB3 0.04 -0.08 -0.02 -0.04 3.93 3.82 3k1iA1 SER 36 H -0.03 0.58 -0.07 -0.55 8.46 8.40 3k1iA1 SER 36 HA -0.03 -0.05 0.49 -0.75 4.49 4.14 3k1iA1 SER 36 HB2 -0.04 0.10 0.18 -0.04 3.95 4.15 3k1iA1 SER 36 HB3 -0.08 0.22 0.15 -0.04 3.93 4.17 3k1iA1 GLN 37 H -0.16 0.37 -0.33 -0.55 8.47 7.80 3k1iA1 GLN 37 HA -0.25 -0.01 0.44 -0.75 4.36 3.78 3k1iA1 GLN 37 HB2 -0.59 0.08 0.28 -0.04 2.15 1.88 3k1iA1 GLN 37 HB3 -1.77 -0.07 0.01 -0.04 2.02 0.14 3k1iA1 GLN 37 HG2 -0.26 0.10 0.03 -0.04 2.40 2.23 3k1iA1 GLN 37 HG3 -0.34 -0.04 -0.03 -0.04 2.39 1.93 3k1iA1 GLN 37 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.93 3k1iA1 GLN 37 HE22 0.01 0.00 -0.03 -0.04 7.69 7.64 3k1iA1 ALA 38 H -0.12 0.85 0.11 -0.55 8.40 8.70 3k1iA1 ALA 38 HA 0.13 -0.04 0.49 -0.75 4.34 4.17 3k1iA1 ALA 38 HB3 0.08 0.02 0.05 -0.04 1.41 1.52 3k1iA1 LYS 39 H -0.02 0.69 -0.18 -0.55 8.42 8.36 3k1iA1 LYS 39 HA 0.01 -0.03 0.62 -0.75 4.32 4.16 3k1iA1 LYS 39 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.92 3k1iA1 LYS 39 HB3 -0.02 0.24 0.22 -0.04 1.79 2.18 3k1iA1 LYS 39 HG2 -0.00 -0.02 -0.12 -0.04 1.46 1.27 3k1iA1 LYS 39 HG3 0.00 -0.06 0.11 -0.04 1.46 1.47 3k1iA1 LYS 39 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 3k1iA1 LYS 39 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 3k1iA1 LYS 39 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3k1iA1 LYS 39 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 3k1iA1 ARG 40 H -0.04 0.62 0.03 -0.55 8.46 8.52 3k1iA1 ARG 40 HA -0.00 -0.01 0.52 -0.75 4.34 4.10 3k1iA1 ARG 40 HB2 -0.06 0.18 0.23 -0.04 1.90 2.21 3k1iA1 ARG 40 HB3 0.00 -0.05 -0.07 -0.04 1.80 1.64 3k1iA1 ARG 40 HG2 -0.03 0.03 0.07 -0.04 1.67 1.69 3k1iA1 ARG 40 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.62 3k1iA1 ARG 40 HD2 0.00 -0.05 0.10 -0.04 3.22 3.24 3k1iA1 ARG 40 HD3 -0.01 -0.01 0.06 -0.04 3.22 3.22 3k1iA1 CYS 41 H 0.03 0.40 -0.36 -0.55 8.50 8.03 3k1iA1 CYS 41 HA 0.07 0.02 0.50 -0.75 4.58 4.42 3k1iA1 CYS 41 HB2 0.14 0.16 0.11 -0.04 2.97 3.34 3k1iA1 CYS 41 HB3 0.12 0.02 0.01 -0.04 2.97 3.07 3k1iA1 ILE 42 H 0.04 0.38 -0.18 -0.55 8.25 7.94 3k1iA1 ILE 42 HA 0.03 0.06 0.48 -0.75 4.18 4.00 3k1iA1 ILE 42 HB 0.02 0.13 0.19 -0.04 1.89 2.18 3k1iA1 ILE 42 HG12 0.03 0.00 -0.07 -0.04 1.49 1.41 3k1iA1 ILE 42 HG13 0.04 0.19 0.05 -0.04 1.21 1.44 3k1iA1 ILE 42 HG23 0.02 -0.03 -0.22 -0.04 0.93 0.65 3k1iA1 ILE 42 HD13 0.02 -0.05 -0.26 -0.04 0.88 0.54 3k1iA1 GLU 43 H 0.02 0.38 -0.03 -0.55 8.60 8.42 3k1iA1 GLU 43 HA 0.01 0.07 0.53 -0.75 4.29 4.15 3k1iA1 GLU 43 HB2 0.01 0.05 0.16 -0.04 2.09 2.27 3k1iA1 GLU 43 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 3k1iA1 GLU 43 HG2 0.01 -0.04 0.07 -0.04 2.34 2.33 3k1iA1 GLU 43 HG3 0.01 0.09 0.15 -0.04 2.34 2.55 3k1iA1 ASN 44 H 0.02 0.60 -0.06 -0.55 8.53 8.55 3k1iA1 ASN 44 HA 0.02 0.07 0.52 -0.75 4.76 4.62 3k1iA1 ASN 44 HB2 0.04 0.03 0.14 -0.04 2.88 3.05 3k1iA1 ASN 44 HB3 0.03 -0.08 0.12 -0.04 2.79 2.82 3k1iA1 ASN 44 HD21 0.02 -0.03 0.02 -0.04 7.03 6.99 3k1iA1 ASN 44 HD22 0.03 -0.05 0.02 -0.04 7.74 7.70 3k1iA1 GLU 45 H 0.03 0.14 -0.88 -0.55 8.60 7.34 3k1iA1 GLU 45 HA 0.03 0.10 0.28 -0.75 4.29 3.94 3k1iA1 GLU 45 HB2 0.02 0.07 -0.07 -0.04 2.09 2.07 3k1iA1 GLU 45 HB3 0.02 -0.10 0.18 -0.04 1.99 2.05 3k1iA1 GLU 45 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 3k1iA1 GLU 45 HG3 0.02 0.22 -0.28 -0.04 2.34 2.26 3k1iA1 ASP 46 H 0.04 0.28 -0.20 -0.55 8.40 7.98 3k1iA1 ASP 46 HA 0.03 0.11 0.76 -0.75 4.63 4.77 3k1iA1 ASP 46 HB2 0.04 0.14 0.01 -0.04 2.71 2.87 3k1iA1 ASP 46 HB3 0.07 -0.04 0.15 -0.04 2.70 2.84 3k1iA1 ILE 47 H 0.02 0.28 0.14 -0.55 8.25 8.15 3k1iA1 ILE 47 HA 0.03 0.12 0.19 -0.75 4.18 3.77 3k1iA1 ILE 47 HB 0.02 -0.09 0.18 -0.04 1.89 1.95 3k1iA1 ILE 47 HG12 0.02 0.11 0.15 -0.04 1.49 1.73 3k1iA1 ILE 47 HG13 0.01 0.01 0.08 -0.04 1.21 1.28 3k1iA1 ILE 47 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 3k1iA1 ILE 47 HD13 0.02 0.02 -0.02 -0.04 0.88 0.86 3k1iA1 GLU 48 H 0.02 0.14 0.03 -0.55 8.60 8.25 3k1iA1 GLU 48 HA 0.01 0.07 0.44 -0.75 4.29 4.06 3k1iA1 GLU 48 HB2 -0.00 -0.03 0.08 -0.04 2.09 2.10 3k1iA1 GLU 48 HB3 -0.01 0.05 0.04 -0.04 1.99 2.03 3k1iA1 GLU 48 HG2 0.00 0.04 0.06 -0.04 2.34 2.40 3k1iA1 GLU 48 HG3 0.01 -0.04 0.12 -0.04 2.34 2.38 3k1iA1 LYS 49 H 0.03 0.13 -0.18 -0.55 8.42 7.85 3k1iA1 LYS 49 HA -0.02 0.03 0.45 -0.75 4.32 4.02 3k1iA1 LYS 49 HB2 0.11 0.08 0.07 -0.04 1.87 2.09 3k1iA1 LYS 49 HB3 0.24 0.03 -0.05 -0.04 1.79 1.97 3k1iA1 LYS 49 HG2 -0.01 0.00 0.02 -0.04 1.46 1.44 3k1iA1 LYS 49 HG3 0.01 -0.05 0.02 -0.04 1.46 1.40 3k1iA1 LYS 49 HD2 0.06 0.01 -0.01 -0.04 1.69 1.71 3k1iA1 LYS 49 HD3 0.08 0.02 -0.00 -0.04 1.68 1.74 3k1iA1 LYS 49 HE2 0.31 0.02 -0.05 -0.04 2.99 3.22 3k1iA1 LYS 49 HE3 0.26 -0.01 -0.03 -0.04 2.99 3.17 3k1iA1 LYS 50 H 0.09 0.52 -0.23 -0.55 8.42 8.26 3k1iA1 LYS 50 HA 0.21 -0.04 0.33 -0.75 4.32 4.07 3k1iA1 LYS 50 HB2 0.09 0.04 -0.07 -0.04 1.87 1.88 3k1iA1 LYS 50 HB3 0.06 0.20 0.13 -0.04 1.79 2.14 3k1iA1 LYS 50 HG2 0.06 -0.08 -0.17 -0.04 1.46 1.23 3k1iA1 LYS 50 HG3 0.07 0.03 -0.01 -0.04 1.46 1.51 3k1iA1 LYS 50 HD2 0.03 -0.01 -0.07 -0.04 1.69 1.60 3k1iA1 LYS 50 HD3 0.04 0.02 -0.14 -0.04 1.68 1.56 3k1iA1 LYS 50 HE2 0.03 -0.04 -0.06 -0.04 2.99 2.89 3k1iA1 LYS 50 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.87 3k1iA1 ILE 51 H 0.05 0.46 -0.20 -0.55 8.25 8.01 3k1iA1 ILE 51 HA 0.02 0.01 0.50 -0.75 4.18 3.96 3k1iA1 ILE 51 HB 0.02 0.06 0.14 -0.04 1.89 2.07 3k1iA1 ILE 51 HG12 0.01 -0.02 -0.00 -0.04 1.49 1.43 3k1iA1 ILE 51 HG13 0.02 -0.02 -0.08 -0.04 1.21 1.09 3k1iA1 ILE 51 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 3k1iA1 ILE 51 HD13 0.01 0.03 -0.07 -0.04 0.88 0.81 3k1iA1 TYR 52 H 0.07 0.64 0.06 -0.55 8.29 8.50 3k1iA1 TYR 52 HA -0.13 -0.00 0.47 -0.75 4.56 4.14 3k1iA1 TYR 52 HB2 -0.16 -0.03 0.10 -0.04 3.06 2.93 3k1iA1 TYR 52 HB3 -0.31 0.09 0.20 -0.04 2.98 2.91 3k1iA1 TYR 52 HD2 -0.59 0.01 -0.02 -0.04 7.15 6.50 3k1iA1 TYR 52 HE2 -0.12 -0.00 -0.04 -0.04 6.85 6.65 3k1iA1 TYR 53 H -0.05 0.68 -0.24 -0.55 8.29 8.12 3k1iA1 TYR 53 HA -0.42 0.03 0.50 -0.75 4.56 3.91 3k1iA1 TYR 53 HB2 0.03 0.11 0.11 -0.04 3.06 3.27 3k1iA1 TYR 53 HB3 0.05 -0.02 0.03 -0.04 2.98 3.00 3k1iA1 TYR 53 HD2 0.24 -0.01 -0.14 -0.04 7.15 7.19 3k1iA1 TYR 53 HE2 0.30 -0.01 -0.07 -0.04 6.85 7.03 3k1iA1 ILE 54 H 0.05 0.68 0.06 -0.55 8.25 8.49 3k1iA1 ILE 54 HA 0.03 0.01 0.42 -0.75 4.18 3.88 3k1iA1 ILE 54 HB -0.00 0.05 0.16 -0.04 1.89 2.06 3k1iA1 ILE 54 HG12 0.05 0.36 0.11 -0.04 1.49 1.97 3k1iA1 ILE 54 HG13 0.02 -0.02 -0.02 -0.04 1.21 1.15 3k1iA1 ILE 54 HG23 0.00 -0.02 -0.17 -0.04 0.93 0.70 3k1iA1 ILE 54 HD13 0.04 -0.03 -0.00 -0.04 0.88 0.84 3k1iA1 ASN 55 H -0.09 0.66 -0.07 -0.55 8.53 8.48 3k1iA1 ASN 55 HA -0.06 0.00 0.39 -0.75 4.76 4.34 3k1iA1 ASN 55 HB2 -0.09 0.18 0.12 -0.04 2.88 3.04 3k1iA1 ASN 55 HB3 -0.07 -0.03 0.04 -0.04 2.79 2.68 3k1iA1 ASN 55 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.93 3k1iA1 ASN 55 HD22 -0.02 0.00 -0.03 -0.04 7.74 7.65 3k1iA1 ARG 56 H -0.34 0.39 -0.41 -0.55 8.46 7.55 3k1iA1 ARG 56 HA -0.40 0.00 0.51 -0.75 4.34 3.70 3k1iA1 ARG 56 HB2 -0.98 0.44 0.27 -0.04 1.90 1.60 3k1iA1 ARG 56 HB3 -0.91 0.07 0.14 -0.04 1.80 1.06 3k1iA1 ARG 56 HG2 -1.77 -0.03 0.02 -0.04 1.67 -0.16 3k1iA1 ARG 56 HG3 -1.36 -0.07 0.03 -0.04 1.67 0.23 3k1iA1 ARG 56 HD2 -0.40 -0.03 0.05 -0.04 3.22 2.80 3k1iA1 ARG 56 HD3 -0.68 0.03 0.02 -0.04 3.22 2.55 3k1iA1 VAL 57 H -0.15 0.54 -0.17 -0.55 8.24 7.92 3k1iA1 VAL 57 HA -0.07 -0.00 0.45 -0.75 4.13 3.75 3k1iA1 VAL 57 HB 0.05 0.19 0.19 -0.04 2.12 2.51 3k1iA1 VAL 57 HG13 0.21 -0.03 -0.08 -0.04 0.97 1.02 3k1iA1 VAL 57 HG23 0.09 0.05 -0.02 -0.04 0.95 1.03 3k1iA1 THR 58 H -0.01 0.55 -0.05 -0.55 8.28 8.22 3k1iA1 THR 58 HA 0.24 0.03 0.62 -0.75 4.39 4.52 3k1iA1 THR 58 HB 0.03 -0.05 0.10 -0.04 4.32 4.36 3k1iA1 THR 58 HG23 -0.01 -0.01 0.05 -0.04 1.22 1.21 3k1iA1 ASP 59 H -0.08 0.47 -0.35 -0.55 8.40 7.89 3k1iA1 ASP 59 HA -0.04 0.05 0.61 -0.75 4.63 4.50 3k1iA1 ASP 59 HB2 -0.15 0.27 0.24 -0.04 2.71 3.02 3k1iA1 ASP 59 HB3 -0.09 -0.07 -0.03 -0.04 2.70 2.47 3k1iA1 ILE 60 H -0.12 0.43 -0.06 -0.55 8.25 7.94 3k1iA1 ILE 60 HA -0.14 0.02 0.46 -0.75 4.18 3.76 3k1iA1 ILE 60 HB -0.26 0.13 0.16 -0.04 1.89 1.87 3k1iA1 ILE 60 HG12 -0.08 -0.05 0.07 -0.04 1.49 1.38 3k1iA1 ILE 60 HG13 -0.10 0.06 0.09 -0.04 1.21 1.22 3k1iA1 ILE 60 HG23 -0.29 0.07 -0.02 -0.04 0.93 0.65 3k1iA1 ILE 60 HD13 0.06 0.01 -0.08 -0.04 0.88 0.83 3k1iA1 PHE 61 H -0.06 0.44 -0.18 -0.55 8.34 7.99 3k1iA1 PHE 61 HA -0.32 0.01 0.50 -0.75 4.62 4.06 3k1iA1 PHE 61 HB2 -0.08 0.08 0.13 -0.04 3.15 3.25 3k1iA1 PHE 61 HB3 -0.07 -0.01 -0.01 -0.04 3.06 2.93 3k1iA1 PHE 61 HD2 -0.20 0.02 -0.01 -0.04 7.28 7.06 3k1iA1 PHE 61 HE2 0.05 -0.02 -0.04 -0.04 7.38 7.33 3k1iA1 PHE 61 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 3k1iA1 THR 62 H 0.02 0.31 -0.58 -0.55 8.28 7.48 3k1iA1 THR 62 HA 0.03 0.03 0.57 -0.75 4.39 4.28 3k1iA1 THR 62 HB -0.01 0.15 0.28 -0.04 4.32 4.69 3k1iA1 THR 62 HG23 0.00 -0.03 -0.05 -0.04 1.22 1.10 3k1iA1 GLU 63 H -0.08 0.50 -0.01 -0.55 8.60 8.47 3k1iA1 GLU 63 HA -0.06 0.04 0.46 -0.75 4.29 3.98 3k1iA1 GLU 63 HB2 -0.10 0.08 0.20 -0.04 2.09 2.22 3k1iA1 GLU 63 HB3 -0.15 0.03 0.07 -0.04 1.99 1.90 3k1iA1 GLU 63 HG2 -0.08 -0.03 -0.01 -0.04 2.34 2.18 3k1iA1 GLU 63 HG3 -0.06 -0.00 0.04 -0.04 2.34 2.28 3k1iA1 LEU 64 H -0.21 0.66 -0.04 -0.55 8.37 8.24 3k1iA1 LEU 64 HA -0.20 0.01 0.44 -0.75 4.35 3.85 3k1iA1 LEU 64 HB2 -0.54 0.10 0.12 -0.04 1.64 1.28 3k1iA1 LEU 64 HB3 -0.67 -0.04 -0.04 -0.04 1.64 0.85 3k1iA1 LEU 64 HG -0.43 0.01 0.02 -0.04 1.64 1.20 3k1iA1 LEU 64 HD13 -0.60 -0.00 -0.10 -0.04 0.93 0.18 3k1iA1 LEU 64 HD23 -0.57 -0.01 0.01 -0.04 0.89 0.28 3k1iA1 LEU 65 H -0.03 0.31 -0.58 -0.55 8.37 7.52 3k1iA1 LEU 65 HA 0.25 0.00 0.44 -0.75 4.35 4.28 3k1iA1 LEU 65 HB2 0.10 0.37 0.25 -0.04 1.64 2.32 3k1iA1 LEU 65 HB3 0.09 0.06 0.02 -0.04 1.64 1.76 3k1iA1 LEU 65 HG 0.15 -0.03 0.04 -0.04 1.64 1.75 3k1iA1 LEU 65 HD13 0.32 -0.02 0.09 -0.04 0.93 1.28 3k1iA1 LEU 65 HD23 0.13 0.00 -0.03 -0.04 0.89 0.95 3k1iA1 ASN 66 H -0.00 0.28 -0.40 -0.55 8.53 7.87 3k1iA1 ASN 66 HA 0.04 0.09 0.60 -0.75 4.76 4.74 3k1iA1 ASN 66 HB2 -0.01 0.14 0.21 -0.04 2.88 3.17 3k1iA1 ASN 66 HB3 -0.00 -0.05 0.00 -0.04 2.79 2.70 3k1iA1 ASN 66 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.92 3k1iA1 ASN 66 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.65 3k1iA1 ILE 67 H -0.03 0.24 -0.18 -0.55 8.25 7.72 3k1iA1 ILE 67 HA -0.03 0.06 0.56 -0.75 4.18 4.01 3k1iA1 ILE 67 HB -0.08 0.07 0.08 -0.04 1.89 1.92 3k1iA1 ILE 67 HG12 -0.06 -0.04 0.01 -0.04 1.49 1.36 3k1iA1 ILE 67 HG13 -0.07 0.28 0.07 -0.04 1.21 1.45 3k1iA1 ILE 67 HG23 -0.05 -0.04 0.01 -0.04 0.93 0.81 3k1iA1 ILE 67 HD13 -0.14 -0.04 -0.07 -0.04 0.88 0.58 3k1iA1 LEU 68 H -0.03 0.14 -0.60 -0.55 8.37 7.34 3k1iA1 LEU 68 HA -0.10 -0.07 0.40 -0.75 4.35 3.82 3k1iA1 LEU 68 HB2 -0.08 0.36 0.07 -0.04 1.64 1.95 3k1iA1 LEU 68 HB3 -0.54 -0.09 -0.13 -0.04 1.64 0.84 3k1iA1 LEU 68 HG -0.15 -0.19 0.02 -0.04 1.64 1.28 3k1iA1 LEU 68 HD13 0.07 0.06 -0.03 -0.04 0.93 0.99 3k1iA1 LEU 68 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 3k1iA1 ASP 69 H -0.20 0.06 0.12 -0.55 8.40 7.83 3k1iA1 ASP 69 HA -0.12 0.25 0.78 -0.75 4.63 4.79 3k1iA1 ASP 69 HB2 -0.04 0.22 0.05 -0.04 2.71 2.91 3k1iA1 ASP 69 HB3 -0.03 -0.23 0.28 -0.04 2.70 2.67 3k1iA1 TYR 70 H -0.07 0.36 0.04 -0.55 8.29 8.07 3k1iA1 TYR 70 HA 0.03 -0.05 0.46 -0.75 4.56 4.24 3k1iA1 TYR 70 HB2 0.02 0.07 0.19 -0.04 3.06 3.30 3k1iA1 TYR 70 HB3 0.02 0.03 0.15 -0.04 2.98 3.14 3k1iA1 TYR 70 HD2 0.02 -0.01 -0.03 -0.04 7.15 7.08 3k1iA1 TYR 70 HE2 0.02 0.06 -0.09 -0.04 6.85 6.79 3k1iA1 GLU 71 H 0.05 0.25 -0.05 -0.55 8.60 8.30 3k1iA1 GLU 71 HA 0.06 0.19 0.68 -0.75 4.29 4.47 3k1iA1 GLU 71 HB2 0.04 -0.13 -0.06 -0.04 2.09 1.89 3k1iA1 GLU 71 HB3 0.04 0.06 -0.04 -0.04 1.99 2.01 3k1iA1 GLU 71 HG2 0.06 0.07 0.01 -0.04 2.34 2.44 3k1iA1 GLU 71 HG3 0.09 -0.01 -0.68 -0.04 2.34 1.69 3k1iA1 LYS 72 H 0.03 0.13 0.10 -0.55 8.42 8.12 3k1iA1 LYS 72 HA 0.03 0.17 0.59 -0.75 4.32 4.36 3k1iA1 LYS 72 HB2 0.03 -0.06 0.17 -0.04 1.87 1.97 3k1iA1 LYS 72 HB3 0.03 0.06 0.03 -0.04 1.79 1.87 3k1iA1 LYS 72 HG2 0.02 0.04 0.04 -0.04 1.46 1.53 3k1iA1 LYS 72 HG3 0.02 -0.03 0.06 -0.04 1.46 1.48 3k1iA1 LYS 72 HD2 0.03 -0.00 0.03 -0.04 1.69 1.71 3k1iA1 LYS 72 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 3k1iA1 LYS 72 HE2 0.02 -0.00 0.02 -0.04 2.99 2.99 3k1iA1 LYS 72 HE3 0.03 0.02 0.02 -0.04 2.99 3.01 3k1iA1 GLY 73 H 0.02 0.14 0.14 -0.55 8.43 8.19 3k1iA1 GLY 73 HA2 0.04 0.17 0.55 -0.51 4.01 4.26 3k1iA1 GLY 73 HA3 0.03 -0.01 0.35 -0.51 4.01 3.87 3k1iA1 GLY 74 H 0.05 0.15 0.06 -0.55 8.43 8.14 3k1iA1 GLY 74 HA2 0.11 0.05 0.29 -0.51 4.01 3.95 3k1iA1 GLY 74 HA3 0.06 0.17 0.23 -0.51 4.01 3.96 3k1iA1 GLU 75 H 0.04 0.26 0.32 -0.55 8.60 8.68 3k1iA1 GLU 75 HA 0.05 0.04 0.41 -0.75 4.29 4.04 3k1iA1 GLU 75 HB2 0.02 0.04 0.22 -0.04 2.09 2.33 3k1iA1 GLU 75 HB3 0.02 -0.03 0.20 -0.04 1.99 2.15 3k1iA1 GLU 75 HG2 -0.01 -0.01 -0.08 -0.04 2.34 2.21 3k1iA1 GLU 75 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 3k1iA1 VAL 76 H 0.05 0.31 -0.09 -0.55 8.24 7.97 3k1iA1 VAL 76 HA 0.12 0.09 0.46 -0.75 4.13 4.04 3k1iA1 VAL 76 HB 0.07 -0.07 0.07 -0.04 2.12 2.15 3k1iA1 VAL 76 HG13 0.12 0.01 -0.09 -0.04 0.97 0.98 3k1iA1 VAL 76 HG23 0.05 0.03 0.05 -0.04 0.95 1.04 3k1iA1 ALA 77 H 0.05 -0.02 -0.54 -0.55 8.40 7.34 3k1iA1 ALA 77 HA -0.03 0.03 0.24 -0.75 4.34 3.83 3k1iA1 ALA 77 HB3 -0.06 0.01 -0.02 -0.04 1.41 1.30 3k1iA1 VAL 78 H 0.11 0.97 -0.10 -0.55 8.24 8.67 3k1iA1 VAL 78 HA 0.17 0.01 0.41 -0.75 4.13 3.97 3k1iA1 VAL 78 HB 0.09 0.12 0.05 -0.04 2.12 2.35 3k1iA1 VAL 78 HG13 0.06 -0.01 -0.05 -0.04 0.97 0.93 3k1iA1 VAL 78 HG23 0.13 0.02 -0.01 -0.04 0.95 1.05 3k1iA1 TYR 79 H 0.16 0.44 -0.24 -0.55 8.29 8.09 3k1iA1 TYR 79 HA -0.02 0.02 0.50 -0.75 4.56 4.30 3k1iA1 TYR 79 HB2 -0.01 0.02 0.13 -0.04 3.06 3.17 3k1iA1 TYR 79 HB3 -0.02 0.09 0.26 -0.04 2.98 3.27 3k1iA1 TYR 79 HD2 -0.03 0.00 -0.01 -0.04 7.15 7.07 3k1iA1 TYR 79 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.77 3k1iA1 LEU 80 H -0.03 0.76 0.07 -0.55 8.37 8.62 3k1iA1 LEU 80 HA -0.56 0.01 0.45 -0.75 4.35 3.49 3k1iA1 LEU 80 HB2 -0.20 0.07 0.05 -0.04 1.64 1.52 3k1iA1 LEU 80 HB3 -0.81 -0.01 -0.01 -0.04 1.64 0.77 3k1iA1 LEU 80 HG 0.06 0.02 -0.01 -0.04 1.64 1.67 3k1iA1 LEU 80 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 3k1iA1 LEU 80 HD23 -0.07 -0.00 -0.01 -0.04 0.89 0.77 3k1iA1 THR 81 H -0.11 0.52 -0.27 -0.55 8.28 7.88 3k1iA1 THR 81 HA 0.00 0.02 0.50 -0.75 4.39 4.16 3k1iA1 THR 81 HB 0.06 0.17 0.13 -0.04 4.32 4.64 3k1iA1 THR 81 HG23 0.12 -0.02 -0.04 -0.04 1.22 1.23 3k1iA1 GLY 82 H -0.11 0.47 -0.16 -0.55 8.43 8.08 3k1iA1 GLY 82 HA2 -0.04 -0.00 0.38 -0.51 4.01 3.84 3k1iA1 GLY 82 HA3 -0.10 0.07 0.34 -0.51 4.01 3.81 3k1iA1 LEU 83 H -0.37 0.55 -0.06 -0.55 8.37 7.95 3k1iA1 LEU 83 HA -0.13 0.01 0.47 -0.75 4.35 3.95 3k1iA1 LEU 83 HB2 -0.63 0.12 0.16 -0.04 1.64 1.25 3k1iA1 LEU 83 HB3 -0.35 0.07 0.12 -0.04 1.64 1.44 3k1iA1 LEU 83 HG -0.03 -0.04 -0.04 -0.04 1.64 1.49 3k1iA1 LEU 83 HD13 -0.18 -0.01 0.02 -0.04 0.93 0.72 3k1iA1 LEU 83 HD23 -0.09 -0.00 -0.02 -0.04 0.89 0.73 3k1iA1 TYR 84 H -0.21 0.88 0.00 -0.55 8.29 8.41 3k1iA1 TYR 84 HA -0.19 -0.03 0.47 -0.75 4.56 4.05 3k1iA1 TYR 84 HB2 0.02 0.07 0.19 -0.04 3.06 3.30 3k1iA1 TYR 84 HB3 0.10 0.00 0.05 -0.04 2.98 3.09 3k1iA1 TYR 84 HD2 0.14 -0.05 -0.11 -0.04 7.15 7.10 3k1iA1 TYR 84 HE2 0.12 0.04 -0.11 -0.04 6.85 6.87 3k1iA1 THR 85 H 0.05 0.73 -0.04 -0.55 8.28 8.47 3k1iA1 THR 85 HA -0.02 -0.01 0.38 -0.75 4.39 3.99 3k1iA1 THR 85 HB 0.00 -0.07 0.05 -0.04 4.32 4.26 3k1iA1 THR 85 HG23 0.05 0.04 0.07 -0.04 1.22 1.33 3k1iA1 HIS 86 H 0.03 0.54 -0.34 -0.55 8.41 8.09 3k1iA1 HIS 86 HA -0.07 -0.03 0.48 -0.75 4.63 4.25 3k1iA1 HIS 86 HB2 -0.07 0.09 0.15 -0.04 3.26 3.39 3k1iA1 HIS 86 HB3 -0.10 0.12 0.22 -0.04 3.20 3.39 3k1iA1 HIS 86 HD2 -0.05 0.01 -0.08 -0.04 6.97 6.80 3k1iA1 HIS 86 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.65 3k1iA1 GLN 87 H -0.20 0.65 -0.04 -0.55 8.47 8.33 3k1iA1 GLN 87 HA -0.27 -0.03 0.31 -0.75 4.36 3.61 3k1iA1 GLN 87 HB2 -1.46 0.10 0.16 -0.04 2.15 0.91 3k1iA1 GLN 87 HB3 -0.55 -0.09 0.08 -0.04 2.02 1.42 3k1iA1 GLN 87 HG2 -0.13 0.16 -0.01 -0.04 2.40 2.38 3k1iA1 GLN 87 HG3 0.03 -0.05 0.01 -0.04 2.39 2.34 3k1iA1 GLN 87 HE21 0.15 -0.04 -0.02 -0.04 6.97 7.02 3k1iA1 GLN 87 HE22 0.04 0.10 0.03 -0.04 7.69 7.82 3k1iA1 ILE 88 H -0.35 0.52 -0.18 -0.55 8.25 7.69 3k1iA1 ILE 88 HA -0.14 -0.02 0.44 -0.75 4.18 3.71 3k1iA1 ILE 88 HB -0.11 0.19 0.17 -0.04 1.89 2.10 3k1iA1 ILE 88 HG12 -0.01 -0.07 0.07 -0.04 1.49 1.45 3k1iA1 ILE 88 HG13 -0.23 -0.02 0.05 -0.04 1.21 0.97 3k1iA1 ILE 88 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.70 3k1iA1 ILE 88 HD13 0.01 0.00 -0.11 -0.04 0.88 0.75 3k1iA1 LYS 89 H -0.16 0.57 -0.09 -0.55 8.42 8.19 3k1iA1 LYS 89 HA -0.08 -0.02 0.48 -0.75 4.32 3.95 3k1iA1 LYS 89 HB2 -0.08 0.12 0.18 -0.04 1.87 2.05 3k1iA1 LYS 89 HB3 -0.22 0.13 0.16 -0.04 1.79 1.82 3k1iA1 LYS 89 HG2 -0.07 -0.05 -0.03 -0.04 1.46 1.27 3k1iA1 LYS 89 HG3 -0.04 -0.03 0.06 -0.04 1.46 1.41 3k1iA1 LYS 89 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 3k1iA1 LYS 89 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 3k1iA1 LYS 89 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 3k1iA1 LYS 89 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 3k1iA1 VAL 90 H -0.30 0.58 -0.16 -0.55 8.24 7.81 3k1iA1 VAL 90 HA -0.15 0.00 0.42 -0.75 4.13 3.65 3k1iA1 VAL 90 HB -0.18 0.12 0.11 -0.04 2.12 2.13 3k1iA1 VAL 90 HG13 -0.07 -0.03 -0.07 -0.04 0.97 0.76 3k1iA1 VAL 90 HG23 -0.49 0.08 -0.02 -0.04 0.95 0.47 3k1iA1 LEU 91 H -0.12 0.69 -0.02 -0.55 8.37 8.38 3k1iA1 LEU 91 HA -0.02 -0.04 0.41 -0.75 4.35 3.94 3k1iA1 LEU 91 HB2 -0.05 0.23 0.23 -0.04 1.64 2.01 3k1iA1 LEU 91 HB3 -0.00 -0.08 0.02 -0.04 1.64 1.54 3k1iA1 LEU 91 HG -0.02 0.17 0.08 -0.04 1.64 1.83 3k1iA1 LEU 91 HD13 0.11 -0.00 -0.08 -0.04 0.93 0.92 3k1iA1 LEU 91 HD23 0.06 -0.03 0.03 -0.04 0.89 0.91 3k1iA1 THR 92 H -0.06 0.49 -0.32 -0.55 8.28 7.85 3k1iA1 THR 92 HA -0.02 -0.01 0.30 -0.75 4.39 3.90 3k1iA1 THR 92 HB -0.04 0.19 0.16 -0.04 4.32 4.59 3k1iA1 THR 92 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 3k1iA1 GLN 93 H -0.05 0.43 -0.18 -0.55 8.47 8.12 3k1iA1 GLN 93 HA -0.02 -0.00 0.48 -0.75 4.36 4.07 3k1iA1 GLN 93 HB2 -0.04 0.14 0.17 -0.04 2.15 2.38 3k1iA1 GLN 93 HB3 -0.02 -0.07 0.03 -0.04 2.02 1.92 3k1iA1 GLN 93 HG2 -0.03 -0.05 0.04 -0.04 2.40 2.32 3k1iA1 GLN 93 HG3 -0.05 0.30 0.13 -0.04 2.39 2.72 3k1iA1 GLN 93 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 3k1iA1 GLN 93 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 3k1iA1 ALA 94 H -0.02 0.63 -0.10 -0.55 8.40 8.36 3k1iA1 ALA 94 HA -0.00 -0.10 0.49 -0.75 4.34 3.97 3k1iA1 ALA 94 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 3k1iA1 ASN 95 H -0.00 0.44 -0.31 -0.55 8.53 8.11 3k1iA1 ASN 95 HA 0.01 0.01 0.44 -0.75 4.76 4.47 3k1iA1 ASN 95 HB2 0.00 0.05 0.11 -0.04 2.88 3.00 3k1iA1 ASN 95 HB3 -0.00 0.26 0.27 -0.04 2.79 3.27 3k1iA1 ASN 95 HD21 0.00 -0.05 -0.04 -0.04 7.03 6.90 3k1iA1 ASN 95 HD22 -0.00 0.02 0.02 -0.04 7.74 7.73 3k1iA1 VAL 96 H -0.01 0.69 0.15 -0.55 8.24 8.52 3k1iA1 VAL 96 HA 0.00 0.00 0.41 -0.75 4.13 3.79 3k1iA1 VAL 96 HB -0.01 0.01 0.17 -0.04 2.12 2.25 3k1iA1 VAL 96 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 3k1iA1 VAL 96 HG23 -0.01 0.05 0.06 -0.04 0.95 1.02 3k1iA1 GLU 97 H -0.00 0.56 -0.15 -0.55 8.60 8.46 3k1iA1 GLU 97 HA 0.00 0.21 0.91 -0.75 4.29 4.66 3k1iA1 GLU 97 HB2 0.00 -0.05 0.16 -0.04 2.09 2.16 3k1iA1 GLU 97 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 3k1iA1 GLU 97 HG2 -0.00 0.32 0.14 -0.04 2.34 2.75 3k1iA1 GLU 97 HG3 -0.00 -0.12 -0.05 -0.04 2.34 2.13 3k1iA1 ASN 98 H 0.01 0.39 -0.52 -0.55 8.53 7.86 3k1iA1 ASN 98 HA 0.01 0.10 0.40 -0.75 4.76 4.51 3k1iA1 ASN 98 HB2 0.01 0.02 -0.15 -0.04 2.88 2.72 3k1iA1 ASN 98 HB3 0.01 -0.07 0.26 -0.04 2.79 2.95 3k1iA1 ASN 98 HD21 0.01 -0.06 0.02 -0.04 7.03 6.95 3k1iA1 ASN 98 HD22 0.01 -0.00 -0.11 -0.04 7.74 7.60 3k1iA1 ASP 99 H 0.01 0.39 0.01 -0.55 8.40 8.25 3k1iA1 ASP 99 HA 0.01 0.18 0.69 -0.75 4.63 4.75 3k1iA1 ASP 99 HB2 0.00 0.19 -0.08 -0.04 2.71 2.78 3k1iA1 ASP 99 HB3 0.00 -0.13 0.15 -0.04 2.70 2.68 3k1iA1 ALA 100 H 0.01 0.38 0.22 -0.55 8.40 8.45 3k1iA1 ALA 100 HA 0.01 0.08 0.41 -0.75 4.34 4.08 3k1iA1 ALA 100 HB3 0.01 0.04 0.12 -0.04 1.41 1.53 3k1iA1 SER 101 H 0.01 0.12 -0.29 -0.55 8.46 7.74 3k1iA1 SER 101 HA 0.01 0.10 0.41 -0.75 4.49 4.25 3k1iA1 SER 101 HB2 0.01 0.04 0.05 -0.04 3.95 4.01 3k1iA1 SER 101 HB3 0.01 0.03 0.06 -0.04 3.93 3.98 3k1iA1 LYS 102 H 0.00 0.21 -0.24 -0.55 8.42 7.85 3k1iA1 LYS 102 HA 0.00 0.09 0.65 -0.75 4.32 4.31 3k1iA1 LYS 102 HB2 -0.00 0.09 0.12 -0.04 1.87 2.04 3k1iA1 LYS 102 HB3 -0.01 0.05 -0.04 -0.04 1.79 1.74 3k1iA1 LYS 102 HG2 -0.01 0.00 0.02 -0.04 1.46 1.43 3k1iA1 LYS 102 HG3 -0.00 -0.04 -0.04 -0.04 1.46 1.34 3k1iA1 LYS 102 HD2 -0.00 0.01 -0.09 -0.04 1.69 1.57 3k1iA1 LYS 102 HD3 -0.01 -0.02 -0.21 -0.04 1.68 1.40 3k1iA1 LYS 102 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 3k1iA1 LYS 102 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 3k1iA1 ILE 103 H 0.01 0.38 -0.17 -0.55 8.25 7.91 3k1iA1 ILE 103 HA 0.02 0.05 0.53 -0.75 4.18 4.02 3k1iA1 ILE 103 HB 0.01 0.07 0.14 -0.04 1.89 2.07 3k1iA1 ILE 103 HG12 0.02 0.06 -0.08 -0.04 1.49 1.45 3k1iA1 ILE 103 HG13 0.03 -0.07 0.04 -0.04 1.21 1.18 3k1iA1 ILE 103 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.76 3k1iA1 ILE 103 HD13 0.02 0.00 -0.04 -0.04 0.88 0.82 3k1iA1 ASP 104 H 0.01 0.40 -0.18 -0.55 8.40 8.08 3k1iA1 ASP 104 HA 0.01 0.01 0.39 -0.75 4.63 4.29 3k1iA1 ASP 104 HB2 0.01 0.24 0.15 -0.04 2.71 3.08 3k1iA1 ASP 104 HB3 0.01 -0.03 -0.03 -0.04 2.70 2.62 3k1iA1 LEU 105 H 0.01 0.31 -0.50 -0.55 8.37 7.64 3k1iA1 LEU 105 HA 0.03 0.01 0.34 -0.75 4.35 3.98 3k1iA1 LEU 105 HB2 0.01 0.25 0.17 -0.04 1.64 2.03 3k1iA1 LEU 105 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.57 3k1iA1 LEU 105 HG 0.01 0.11 0.07 -0.04 1.64 1.80 3k1iA1 LEU 105 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 3k1iA1 LEU 105 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.86 3k1iA1 VAL 106 H 0.02 0.38 -0.26 -0.55 8.24 7.83 3k1iA1 VAL 106 HA 0.06 0.04 0.63 -0.75 4.13 4.11 3k1iA1 VAL 106 HB 0.06 0.12 0.19 -0.04 2.12 2.46 3k1iA1 VAL 106 HG13 0.21 -0.01 -0.06 -0.04 0.97 1.06 3k1iA1 VAL 106 HG23 -0.03 0.02 0.04 -0.04 0.95 0.94 3k1iA1 LEU 107 H 0.04 0.72 0.04 -0.55 8.37 8.62 3k1iA1 LEU 107 HA 0.04 -0.01 0.39 -0.75 4.35 4.02 3k1iA1 LEU 107 HB2 0.02 0.11 0.19 -0.04 1.64 1.93 3k1iA1 LEU 107 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.58 3k1iA1 LEU 107 HG 0.02 0.05 -0.08 -0.04 1.64 1.59 3k1iA1 LEU 107 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.81 3k1iA1 LEU 107 HD23 0.01 -0.03 0.04 -0.04 0.89 0.87 3k1iA1 ASN 108 H 0.03 0.43 -0.43 -0.55 8.53 8.02 3k1iA1 ASN 108 HA 0.02 0.04 0.44 -0.75 4.76 4.51 3k1iA1 ASN 108 HB2 0.03 0.09 0.07 -0.04 2.88 3.03 3k1iA1 ASN 108 HB3 0.02 -0.04 -0.03 -0.04 2.79 2.70 3k1iA1 ASN 108 HD21 0.01 -0.07 -0.09 -0.04 7.03 6.84 3k1iA1 ASN 108 HD22 0.02 -0.02 -0.10 -0.04 7.74 7.60 3k1iA1 VAL 109 H 0.05 0.45 0.01 -0.55 8.24 8.20 3k1iA1 VAL 109 HA 0.04 0.02 0.56 -0.75 4.13 4.00 3k1iA1 VAL 109 HB 0.09 0.12 0.22 -0.04 2.12 2.50 3k1iA1 VAL 109 HG13 0.10 -0.01 -0.14 -0.04 0.97 0.88 3k1iA1 VAL 109 HG23 0.06 0.03 0.09 -0.04 0.95 1.09 3k1iA1 ALA 110 H 0.07 0.66 -0.19 -0.55 8.40 8.39 3k1iA1 ALA 110 HA -0.01 0.00 0.40 -0.75 4.34 3.98 3k1iA1 ALA 110 HB3 0.06 0.04 0.04 -0.04 1.41 1.51 3k1iA1 ARG 111 H 0.00 0.69 -0.00 -0.55 8.46 8.59 3k1iA1 ARG 111 HA -0.03 -0.01 0.48 -0.75 4.34 4.03 3k1iA1 ARG 111 HB2 0.00 0.21 0.20 -0.04 1.90 2.27 3k1iA1 ARG 111 HB3 0.00 0.05 0.07 -0.04 1.80 1.88 3k1iA1 ARG 111 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.58 3k1iA1 ARG 111 HG3 0.00 -0.04 0.08 -0.04 1.67 1.68 3k1iA1 ARG 111 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 3k1iA1 ARG 111 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 3k1iA1 GLY 112 H -0.00 0.62 -0.25 -0.55 8.43 8.25 3k1iA1 GLY 112 HA2 0.01 -0.01 0.46 -0.51 4.01 3.96 3k1iA1 GLY 112 HA3 0.01 0.07 0.31 -0.51 4.01 3.89 3k1iA1 LEU 113 H -0.11 0.57 -0.21 -0.55 8.37 8.08 3k1iA1 LEU 113 HA -0.04 0.00 0.41 -0.75 4.35 3.97 3k1iA1 LEU 113 HB2 -0.64 0.19 0.18 -0.04 1.64 1.33 3k1iA1 LEU 113 HB3 -0.73 -0.09 0.05 -0.04 1.64 0.83 3k1iA1 LEU 113 HG -0.03 0.39 0.09 -0.04 1.64 2.06 3k1iA1 LEU 113 HD13 0.22 -0.03 -0.04 -0.04 0.93 1.04 3k1iA1 LEU 113 HD23 0.08 -0.03 -0.02 -0.04 0.89 0.87 3k1iA1 LEU 114 H -0.17 0.38 -0.27 -0.55 8.37 7.77 3k1iA1 LEU 114 HA 0.07 0.02 0.40 -0.75 4.35 4.09 3k1iA1 LEU 114 HB2 -0.03 0.04 0.06 -0.04 1.64 1.66 3k1iA1 LEU 114 HB3 -0.01 0.11 0.21 -0.04 1.64 1.90 3k1iA1 LEU 114 HG 0.08 -0.00 -0.26 -0.04 1.64 1.42 3k1iA1 LEU 114 HD13 0.17 -0.01 -0.02 -0.04 0.93 1.03 3k1iA1 LEU 114 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.85 3k1iA1 GLU 115 H 0.03 0.51 0.06 -0.55 8.60 8.65 3k1iA1 GLU 115 HA 0.08 0.05 0.45 -0.75 4.29 4.12 3k1iA1 GLU 115 HB2 0.03 -0.01 0.13 -0.04 2.09 2.20 3k1iA1 GLU 115 HB3 0.04 -0.01 0.09 -0.04 1.99 2.07 3k1iA1 GLU 115 HG2 0.02 0.25 0.12 -0.04 2.34 2.69 3k1iA1 GLU 115 HG3 0.03 0.03 -0.14 -0.04 2.34 2.22 3k1iA1 ALA 116 H 0.08 0.23 -0.77 -0.55 8.40 7.40 3k1iA1 ALA 116 HA 0.06 0.10 0.80 -0.75 4.34 4.55 3k1iA1 ALA 116 HB3 0.10 0.04 0.09 -0.04 1.41 1.60 3k1iA1 TRP 117 H 0.33 0.64 0.11 -0.55 7.97 8.50 3k1iA1 TRP 117 HA 0.15 -0.01 0.51 -0.75 4.62 4.51 3k1iA1 TRP 117 HB2 0.30 0.06 0.17 -0.04 3.23 3.71 3k1iA1 TRP 117 HB3 0.23 0.12 0.17 -0.04 3.23 3.71 3k1iA1 TRP 117 HD1 0.14 0.04 -0.08 -0.04 7.22 7.28 3k1iA1 TRP 117 HE1 -0.07 0.25 0.18 -0.04 10.20 10.51 3k1iA1 TRP 117 HE3 0.24 0.02 0.01 -0.04 7.59 7.82 3k1iA1 TRP 117 HZ2 -0.24 -0.08 -0.07 -0.04 7.44 7.01 3k1iA1 TRP 117 HZ3 0.19 -0.02 -0.02 -0.04 7.13 7.24 3k1iA1 TRP 117 HH2 0.04 -0.01 -0.05 -0.04 7.19 7.14 3k1iA1 ARG 118 H 0.19 0.34 -0.36 -0.55 8.46 8.07 3k1iA1 ARG 118 HA 0.07 0.11 0.35 -0.75 4.34 4.12 3k1iA1 ARG 118 HB2 0.10 -0.01 0.05 -0.04 1.90 2.00 3k1iA1 ARG 118 HB3 0.06 0.01 -0.02 -0.04 1.80 1.80 3k1iA1 ARG 118 HG2 0.11 0.02 -0.02 -0.04 1.67 1.74 3k1iA1 ARG 118 HG3 0.22 -0.00 -0.07 -0.04 1.67 1.77 3k1iA1 ARG 118 HD2 0.10 -0.04 -0.23 -0.04 3.22 3.01 3k1iA1 ARG 118 HD3 0.07 -0.00 -0.06 -0.04 3.22 3.19 3k1iA1 GLU 119 H 0.02 0.29 -0.55 -0.55 8.60 7.81 3k1iA1 GLU 119 HA -0.03 0.11 0.65 -0.75 4.29 4.27 3k1iA1 GLU 119 HB2 0.01 0.17 0.17 -0.04 2.09 2.40 3k1iA1 GLU 119 HB3 -0.04 0.00 -0.01 -0.04 1.99 1.91 3k1iA1 GLU 119 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.26 3k1iA1 GLU 119 HG3 -0.02 -0.03 0.10 -0.04 2.34 2.35 3k1iA1 ILE 120 H -0.16 0.29 -0.13 -0.55 8.25 7.69 3k1iA1 ILE 120 HA -0.25 0.11 0.56 -0.75 4.18 3.85 3k1iA1 ILE 120 HB -0.59 0.05 0.05 -0.04 1.89 1.36 3k1iA1 ILE 120 HG12 -0.12 -0.03 -0.01 -0.04 1.49 1.29 3k1iA1 ILE 120 HG13 -0.09 0.16 0.07 -0.04 1.21 1.31 3k1iA1 ILE 120 HG23 -0.46 -0.02 0.07 -0.04 0.93 0.48 3k1iA1 ILE 120 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 3k1iA1 HIS 121 H -0.26 0.21 -0.48 -0.55 8.41 7.34 3k1iA1 HIS 121 HA -0.21 0.09 0.69 -0.75 4.63 4.44 3k1iA1 HIS 121 HB2 -0.52 0.18 0.09 -0.04 3.26 2.96 3k1iA1 HIS 121 HB3 -0.25 -0.07 0.10 -0.04 3.20 2.94 3k1iA1 HIS 121 HD2 -2.44 0.15 0.00 -0.04 6.97 4.63 3k1iA1 HIS 121 HE1 -0.28 -0.03 -0.03 -0.04 7.75 7.37 3k1iA1 SER 122 H -0.10 0.20 -0.33 -0.55 8.46 7.68 3k1iA1 SER 122 HA -0.01 0.16 0.41 -0.75 4.49 4.29 3k1iA1 SER 122 HB2 -0.05 0.11 0.10 -0.04 3.95 4.06 3k1iA1 SER 122 HB3 -0.03 -0.07 -0.01 -0.04 3.93 3.78 3k1iA1 ASP 123 H -0.02 -0.08 -0.53 -0.55 8.40 7.22 3k1iA1 ASP 123 HA -0.01 0.13 0.37 -0.75 4.63 4.37 3k1iA1 ASP 123 HB2 -0.00 -0.26 0.16 -0.04 2.71 2.57 3k1iA1 ASP 123 HB3 -0.01 0.02 0.04 -0.04 2.70 2.71 3k1iA1 GLU 124 H 0.00 0.02 0.02 -0.55 8.60 8.09 3k1iA1 GLU 124 HA 0.00 0.02 0.19 -0.75 4.29 3.75 3k1iA1 GLU 124 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 3k1iA1 GLU 124 HB3 0.01 -0.04 -0.04 -0.04 1.99 1.87 3k1iA1 GLU 124 HG2 0.01 0.16 -0.89 -0.04 2.34 1.59 3k1iA1 GLU 124 HG3 0.02 0.04 -0.03 -0.04 2.34 2.33