============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 22 0.900 8.337 -20.409 -27.164 -99.200 -91.000 PHE 24 1.000 3.250 -22.811 -24.392 -99.200 -91.000 TRP 32 1.040 -1.101 -24.361 -20.075 -99.200 -91.000 TRP6 32 1.020 -2.814 -23.187 -21.213 -99.200 -91.000 PHE 35 1.000 -2.435 -22.385 -32.149 -99.200 -91.000 HIS 47 0.900 1.872 -7.996 -37.711 -99.200 -91.000 PHE 55 1.000 -7.009 -17.538 -31.992 -99.200 -91.000 TYR 60 0.840 -6.256 -20.623 -28.534 -99.200 -91.000 TYR 69 0.840 13.764 -6.235 -24.332 -99.200 -91.000 TRP 70 1.040 13.239 -6.669 -18.699 -99.200 -91.000 TRP6 70 1.020 13.367 -4.394 -19.355 -99.200 -91.000 PHE 78 1.000 9.261 -10.234 -8.874 -99.200 -91.000 HIS 79 0.900 7.325 -9.655 -13.226 -99.200 -91.000 HIS 81 0.900 7.027 -17.390 -17.577 -99.200 -91.000 PHE 86 1.000 -6.074 -15.225 -25.530 -99.200 -91.000 TYR 96 0.840 -9.378 -12.841 -29.772 -99.200 -91.000 TYR 105 0.840 12.765 -5.879 -9.569 -99.200 -91.000 TYR 107 0.840 3.787 -9.161 -16.546 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kguB1 CYS 10 HA -0.00 -0.01 0.25 -0.75 4.58 4.06 3kguB1 CYS 10 HB2 0.04 0.02 0.10 -0.04 2.97 3.09 3kguB1 CYS 10 HB3 0.04 -0.02 -0.02 -0.04 2.97 2.92 3kguB1 PRO 11 HA 0.08 0.18 0.61 -0.51 4.44 4.81 3kguB1 PRO 11 HB2 -0.07 0.00 -0.13 -0.04 2.28 2.04 3kguB1 PRO 11 HB3 0.23 0.11 0.09 -0.04 2.02 2.41 3kguB1 PRO 11 HG2 0.07 0.04 -0.52 -0.04 2.03 1.58 3kguB1 PRO 11 HG3 0.09 -0.01 -0.11 -0.04 2.03 1.96 3kguB1 PRO 11 HD2 -0.07 0.04 -0.05 -0.04 3.68 3.57 3kguB1 PRO 11 HD3 0.01 0.20 0.11 -0.04 3.65 3.93 3kguB1 LEU 12 H -0.12 0.13 -0.29 -0.55 8.37 7.54 3kguB1 LEU 12 HA -0.08 0.28 0.88 -0.75 4.35 4.68 3kguB1 LEU 12 HB2 -0.81 0.07 -0.22 -0.04 1.64 0.64 3kguB1 LEU 12 HB3 -0.42 -0.10 -0.05 -0.04 1.64 1.02 3kguB1 LEU 12 HG -0.15 -0.03 -0.37 -0.04 1.64 1.05 3kguB1 LEU 12 HD13 -0.07 0.02 -0.09 -0.04 0.93 0.75 3kguB1 LEU 12 HD23 -0.22 -0.01 -0.18 -0.04 0.89 0.44 3kguB1 MET 13 H -0.06 0.69 0.37 -0.55 8.47 8.92 3kguB1 MET 13 HA -0.16 0.23 0.92 -0.75 4.52 4.76 3kguB1 MET 13 HB2 -0.08 0.02 -0.12 -0.04 2.15 1.93 3kguB1 MET 13 HB3 -0.10 -0.04 0.04 -0.04 2.03 1.89 3kguB1 MET 13 HG2 -0.54 0.16 0.01 -0.04 2.63 2.23 3kguB1 MET 13 HG3 -0.44 -0.03 -0.08 -0.04 2.56 1.97 3kguB1 MET 13 HE3 -0.04 0.00 -0.14 -0.04 2.10 1.88 3kguB1 VAL 14 H -0.18 0.45 0.29 -0.55 8.24 8.25 3kguB1 VAL 14 HA -0.09 0.31 1.05 -0.75 4.13 4.65 3kguB1 VAL 14 HB -0.10 -0.05 0.06 -0.04 2.12 1.99 3kguB1 VAL 14 HG13 -0.07 0.01 -0.14 -0.04 0.97 0.73 3kguB1 VAL 14 HG23 -0.06 -0.00 -0.22 -0.04 0.95 0.63 3kguB1 LYS 15 H -0.08 0.69 0.34 -0.55 8.42 8.82 3kguB1 LYS 15 HA -0.10 0.30 1.04 -0.75 4.32 4.81 3kguB1 LYS 15 HB2 -0.08 -0.03 -0.16 -0.04 1.87 1.56 3kguB1 LYS 15 HB3 -0.06 -0.06 0.04 -0.04 1.79 1.67 3kguB1 LYS 15 HG2 -0.04 -0.06 -0.26 -0.04 1.46 1.06 3kguB1 LYS 15 HG3 -0.05 0.10 -0.09 -0.04 1.46 1.38 3kguB1 LYS 15 HD2 -0.03 -0.03 -0.11 -0.04 1.69 1.48 3kguB1 LYS 15 HD3 -0.02 -0.04 -0.11 -0.04 1.68 1.46 3kguB1 LYS 15 HE2 -0.02 -0.03 -0.09 -0.04 2.99 2.81 3kguB1 LYS 15 HE3 -0.02 0.15 -0.05 -0.04 2.99 3.04 3kguB1 VAL 16 H -0.09 0.71 0.37 -0.55 8.24 8.68 3kguB1 VAL 16 HA -0.08 0.24 1.19 -0.75 4.13 4.72 3kguB1 VAL 16 HB -0.18 0.07 0.16 -0.04 2.12 2.13 3kguB1 VAL 16 HG13 -0.22 -0.01 -0.06 -0.04 0.97 0.63 3kguB1 VAL 16 HG23 -0.12 0.00 -0.20 -0.04 0.95 0.59 3kguB1 LEU 17 H -0.06 0.68 0.48 -0.55 8.37 8.93 3kguB1 LEU 17 HA -0.06 0.00 1.05 -0.75 4.35 4.59 3kguB1 LEU 17 HB2 0.00 0.00 0.08 -0.04 1.64 1.68 3kguB1 LEU 17 HB3 0.01 0.00 -0.02 -0.04 1.64 1.58 3kguB1 LEU 17 HG -0.03 0.00 -0.30 -0.04 1.64 1.27 3kguB1 LEU 17 HD13 0.00 -0.00 -0.13 -0.04 0.93 0.76 3kguB1 LEU 17 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 3kguB1 ASP 18 H -0.00 0.80 0.25 -0.55 8.40 8.90 3kguB1 ASP 18 HA 0.08 0.17 0.91 -0.75 4.63 5.03 3kguB1 ASP 18 HB2 -0.03 0.04 -0.07 -0.04 2.71 2.60 3kguB1 ASP 18 HB3 0.07 0.09 0.11 -0.04 2.70 2.93 3kguB1 ALA 19 H 0.25 0.76 0.32 -0.55 8.40 9.19 3kguB1 ALA 19 HA 0.11 0.11 0.52 -0.75 4.34 4.32 3kguB1 ALA 19 HB3 0.13 0.01 -0.02 -0.04 1.41 1.49 3kguB1 VAL 20 H 0.34 0.01 -0.10 -0.55 8.24 7.95 3kguB1 VAL 20 HA 0.13 0.18 0.69 -0.75 4.13 4.38 3kguB1 VAL 20 HB 0.47 -0.07 0.11 -0.04 2.12 2.59 3kguB1 VAL 20 HG13 0.16 0.03 -0.09 -0.04 0.97 1.02 3kguB1 VAL 20 HG23 0.10 0.00 0.05 -0.04 0.95 1.06 3kguB1 ARG 21 H 0.20 -0.05 -0.06 -0.55 8.46 7.99 3kguB1 ARG 21 HA 0.09 0.21 0.59 -0.75 4.34 4.48 3kguB1 ARG 21 HB2 0.11 -0.07 0.02 -0.04 1.90 1.92 3kguB1 ARG 21 HB3 0.07 0.06 0.01 -0.04 1.80 1.90 3kguB1 ARG 21 HG2 0.08 0.07 -0.02 -0.04 1.67 1.76 3kguB1 ARG 21 HG3 0.15 -0.09 -0.11 -0.04 1.67 1.58 3kguB1 ARG 21 HD2 0.06 0.07 -0.02 -0.04 3.22 3.28 3kguB1 ARG 21 HD3 0.09 -0.07 -0.02 -0.04 3.22 3.18 3kguB1 GLY 22 H 0.10 0.11 -0.20 -0.55 8.43 7.90 3kguB1 GLY 22 HA2 0.05 -0.01 0.30 -0.51 4.01 3.85 3kguB1 GLY 22 HA3 0.05 0.08 0.44 -0.51 4.01 4.07 3kguB1 SER 23 H 0.05 0.25 0.17 -0.55 8.46 8.39 3kguB1 SER 23 HA 0.02 0.20 0.81 -0.75 4.49 4.77 3kguB1 SER 23 HB2 0.03 0.05 0.08 -0.04 3.95 4.06 3kguB1 SER 23 HB3 0.04 0.13 -0.37 -0.04 3.93 3.68 3kguB1 PRO 24 HA -0.03 0.08 0.69 -0.51 4.44 4.66 3kguB1 PRO 24 HB2 -0.01 0.02 -0.22 -0.04 2.28 2.02 3kguB1 PRO 24 HB3 -0.02 0.05 -0.59 -0.04 2.02 1.42 3kguB1 PRO 24 HG2 -0.00 0.16 0.13 -0.04 2.03 2.28 3kguB1 PRO 24 HG3 -0.00 0.05 0.04 -0.04 2.03 2.08 3kguB1 PRO 24 HD2 0.01 0.12 0.22 -0.04 3.68 3.99 3kguB1 PRO 24 HD3 0.01 0.15 0.16 -0.04 3.65 3.93 3kguB1 ALA 25 H -0.12 0.61 0.23 -0.55 8.40 8.57 3kguB1 ALA 25 HA -0.13 0.13 0.74 -0.75 4.34 4.33 3kguB1 ALA 25 HB3 -0.64 -0.02 -0.17 -0.04 1.41 0.54 3kguB1 ILE 26 H 0.09 0.24 0.02 -0.55 8.25 8.05 3kguB1 ILE 26 HA -0.03 0.18 0.43 -0.75 4.18 4.00 3kguB1 ILE 26 HB 0.04 0.04 -0.01 -0.04 1.89 1.92 3kguB1 ILE 26 HG12 -0.00 -0.07 -0.05 -0.04 1.49 1.32 3kguB1 ILE 26 HG13 0.01 0.02 -0.32 -0.04 1.21 0.87 3kguB1 ILE 26 HG23 0.00 0.00 -0.21 -0.04 0.93 0.68 3kguB1 ILE 26 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 3kguB1 ASN 27 H -0.02 0.52 0.13 -0.55 8.53 8.61 3kguB1 ASN 27 HA -0.02 0.00 0.28 -0.75 4.76 4.27 3kguB1 ASN 27 HB2 0.01 0.00 -0.36 -0.04 2.88 2.50 3kguB1 ASN 27 HB3 0.02 0.00 0.20 -0.04 2.79 2.96 3kguB1 ASN 27 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.97 3kguB1 ASN 27 HD22 -0.00 0.00 0.05 -0.04 7.74 7.75 3kguB1 VAL 28 H -0.06 0.13 -0.21 -0.55 8.24 7.55 3kguB1 VAL 28 HA -0.02 0.18 0.67 -0.75 4.13 4.21 3kguB1 VAL 28 HB -0.15 -0.05 -0.02 -0.04 2.12 1.86 3kguB1 VAL 28 HG13 -0.13 0.05 -0.21 -0.04 0.97 0.63 3kguB1 VAL 28 HG23 -0.36 0.02 -0.34 -0.04 0.95 0.23 3kguB1 ALA 29 H -0.01 0.19 0.19 -0.55 8.40 8.22 3kguB1 ALA 29 HA -0.07 0.19 0.76 -0.75 4.34 4.47 3kguB1 ALA 29 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 3kguB1 VAL 30 H -0.16 0.63 0.40 -0.55 8.24 8.56 3kguB1 VAL 30 HA -0.02 0.25 1.02 -0.75 4.13 4.62 3kguB1 VAL 30 HB -0.11 -0.04 0.02 -0.04 2.12 1.94 3kguB1 VAL 30 HG13 -0.06 -0.00 -0.26 -0.04 0.97 0.61 3kguB1 VAL 30 HG23 -0.08 0.01 -0.26 -0.04 0.95 0.57 3kguB1 HIS 31 H 0.11 0.68 0.36 -0.55 8.41 9.01 3kguB1 HIS 31 HA -0.16 0.22 1.18 -0.75 4.63 5.12 3kguB1 HIS 31 HB2 0.00 -0.05 0.11 -0.04 3.26 3.28 3kguB1 HIS 31 HB3 -0.52 0.05 0.03 -0.04 3.20 2.72 3kguB1 HIS 31 HD2 -0.02 -0.02 -0.23 -0.04 6.97 6.66 3kguB1 HIS 31 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.65 3kguB1 VAL 32 H -0.19 0.88 0.47 -0.55 8.24 8.85 3kguB1 VAL 32 HA 0.04 0.34 1.22 -0.75 4.13 4.96 3kguB1 VAL 32 HB 0.18 -0.09 0.12 -0.04 2.12 2.29 3kguB1 VAL 32 HG13 0.27 0.01 -0.12 -0.04 0.97 1.09 3kguB1 VAL 32 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.69 3kguB1 PHE 33 H 0.21 0.74 0.42 -0.55 8.34 9.16 3kguB1 PHE 33 HA 0.20 0.26 0.93 -0.75 4.62 5.25 3kguB1 PHE 33 HB2 -0.21 -0.08 -0.04 -0.04 3.15 2.78 3kguB1 PHE 33 HB3 0.29 0.01 -0.16 -0.04 3.06 3.16 3kguB1 PHE 33 HD2 -0.05 0.06 -0.37 -0.04 7.28 6.88 3kguB1 PHE 33 HE2 -0.07 0.01 -0.14 -0.04 7.38 7.14 3kguB1 PHE 33 HZ -0.17 -0.00 -0.11 -0.04 7.32 7.00 3kguB1 ARG 34 H 0.26 0.61 0.28 -0.55 8.46 9.06 3kguB1 ARG 34 HA -0.19 0.00 1.04 -0.75 4.34 4.43 3kguB1 ARG 34 HB2 -0.54 0.00 -0.03 -0.04 1.90 1.28 3kguB1 ARG 34 HB3 -0.15 0.00 0.06 -0.04 1.80 1.67 3kguB1 ARG 34 HG2 -0.40 0.00 -0.05 -0.04 1.67 1.18 3kguB1 ARG 34 HG3 -1.26 0.00 0.03 -0.04 1.67 0.41 3kguB1 ARG 34 HD2 -0.42 0.00 -0.03 -0.04 3.22 2.72 3kguB1 ARG 34 HD3 -0.20 0.00 -0.02 -0.04 3.22 2.95 3kguB1 LYS 35 H -0.19 0.68 0.30 -0.55 8.42 8.66 3kguB1 LYS 35 HA -0.60 0.10 0.56 -0.75 4.32 3.63 3kguB1 LYS 35 HB2 -0.82 -0.01 0.04 -0.04 1.87 1.04 3kguB1 LYS 35 HB3 -0.38 -0.08 0.16 -0.04 1.79 1.45 3kguB1 LYS 35 HG2 -0.44 0.06 -0.11 -0.04 1.46 0.94 3kguB1 LYS 35 HG3 -0.87 0.02 -0.10 -0.04 1.46 0.47 3kguB1 LYS 35 HD2 -1.13 -0.04 -0.11 -0.04 1.69 0.37 3kguB1 LYS 35 HD3 -0.39 -0.04 -0.05 -0.04 1.68 1.15 3kguB1 LYS 35 HE2 -0.32 -0.00 -0.03 -0.04 2.99 2.59 3kguB1 LYS 35 HE3 -0.61 0.11 -0.09 -0.04 2.99 2.36 3kguB1 ALA 36 H -0.28 0.53 0.33 -0.55 8.40 8.44 3kguB1 ALA 36 HA -0.13 0.18 0.74 -0.75 4.34 4.38 3kguB1 ALA 36 HB3 -0.08 -0.01 0.12 -0.04 1.41 1.39 3kguB1 ALA 37 H -0.09 0.19 0.17 -0.55 8.40 8.13 3kguB1 ALA 37 HA -0.11 0.14 0.36 -0.75 4.34 3.97 3kguB1 ALA 37 HB3 -0.06 0.03 0.12 -0.04 1.41 1.45 3kguB1 ASP 38 H -0.09 0.04 -0.22 -0.55 8.40 7.58 3kguB1 ASP 38 HA -0.08 0.22 0.76 -0.75 4.63 4.78 3kguB1 ASP 38 HB2 -0.06 0.06 0.14 -0.04 2.71 2.80 3kguB1 ASP 38 HB3 -0.05 0.01 0.06 -0.04 2.70 2.67 3kguB1 ASP 39 H -0.17 0.49 -0.46 -0.55 8.40 7.72 3kguB1 ASP 39 HA -0.32 0.11 0.27 -0.75 4.63 3.93 3kguB1 ASP 39 HB2 -0.14 0.12 -0.29 -0.04 2.71 2.36 3kguB1 ASP 39 HB3 -0.22 -0.05 0.13 -0.04 2.70 2.52 3kguB1 THR 40 H -0.19 -0.06 -0.36 -0.55 8.28 7.12 3kguB1 THR 40 HA -0.21 0.19 0.80 -0.75 4.39 4.42 3kguB1 THR 40 HB -0.07 0.08 -0.05 -0.04 4.32 4.24 3kguB1 THR 40 HG23 -0.05 -0.04 -0.16 -0.04 1.22 0.93 3kguB1 TRP 41 H 0.05 0.17 0.08 -0.55 7.97 7.72 3kguB1 TRP 41 HA -0.03 0.14 0.69 -0.75 4.62 4.67 3kguB1 TRP 41 HB2 -0.23 -0.00 0.08 -0.04 3.23 3.05 3kguB1 TRP 41 HB3 -0.24 -0.01 -0.13 -0.04 3.23 2.81 3kguB1 TRP 41 HD1 -0.16 0.01 -0.04 -0.04 7.22 6.99 3kguB1 TRP 41 HE1 -0.09 0.02 -0.10 -0.04 10.20 9.99 3kguB1 TRP 41 HE3 0.00 -0.00 -0.48 -0.04 7.59 7.06 3kguB1 TRP 41 HZ2 -0.06 0.01 -0.15 -0.04 7.44 7.20 3kguB1 TRP 41 HZ3 -0.15 0.08 -0.32 -0.04 7.13 6.70 3kguB1 TRP 41 HH2 -0.11 0.01 -0.37 -0.04 7.19 6.68 3kguB1 GLU 42 H 0.29 0.50 0.25 -0.55 8.60 9.09 3kguB1 GLU 42 HA 0.25 0.24 1.03 -0.75 4.29 5.06 3kguB1 GLU 42 HB2 0.13 0.08 0.07 -0.04 2.09 2.33 3kguB1 GLU 42 HB3 0.09 -0.06 -0.04 -0.04 1.99 1.95 3kguB1 GLU 42 HG2 0.08 0.19 0.17 -0.04 2.34 2.74 3kguB1 GLU 42 HG3 0.13 0.01 0.02 -0.04 2.34 2.46 3kguB1 PRO 43 HA -0.18 0.07 0.49 -0.51 4.44 4.31 3kguB1 PRO 43 HB2 0.04 0.05 -0.01 -0.04 2.28 2.32 3kguB1 PRO 43 HB3 -0.06 0.00 0.05 -0.04 2.02 1.97 3kguB1 PRO 43 HG2 0.12 0.04 0.06 -0.04 2.03 2.21 3kguB1 PRO 43 HG3 0.25 0.02 0.04 -0.04 2.03 2.30 3kguB1 PRO 43 HD2 0.15 0.10 0.21 -0.04 3.68 4.10 3kguB1 PRO 43 HD3 0.28 0.22 0.23 -0.04 3.65 4.34 3kguB1 PHE 44 H -0.03 0.28 0.40 -0.55 8.34 8.44 3kguB1 PHE 44 HA 0.03 0.14 0.81 -0.75 4.62 4.84 3kguB1 PHE 44 HB2 0.10 -0.02 -0.14 -0.04 3.15 3.05 3kguB1 PHE 44 HB3 0.04 0.06 -0.15 -0.04 3.06 2.97 3kguB1 PHE 44 HD2 0.11 -0.01 -0.10 -0.04 7.28 7.23 3kguB1 PHE 44 HE2 0.10 -0.00 -0.12 -0.04 7.38 7.32 3kguB1 PHE 44 HZ 0.25 -0.06 -0.23 -0.04 7.32 7.24 3kguB1 ALA 45 H -0.03 0.36 0.41 -0.55 8.40 8.60 3kguB1 ALA 45 HA -0.20 0.16 0.72 -0.75 4.34 4.26 3kguB1 ALA 45 HB3 -0.26 0.03 0.01 -0.04 1.41 1.14 3kguB1 SER 46 H -0.16 0.37 0.29 -0.55 8.46 8.42 3kguB1 SER 46 HA -0.22 0.14 0.53 -0.75 4.49 4.19 3kguB1 SER 46 HB2 -0.64 0.06 0.30 -0.04 3.95 3.63 3kguB1 SER 46 HB3 -0.37 -0.03 0.22 -0.04 3.93 3.71 3kguB1 GLY 47 H -0.25 0.52 0.40 -0.55 8.43 8.56 3kguB1 GLY 47 HA2 -0.12 0.07 0.37 -0.51 4.01 3.82 3kguB1 GLY 47 HA3 -0.11 0.12 0.46 -0.51 4.01 3.97 3kguB1 LYS 48 H -0.07 0.24 0.18 -0.55 8.42 8.21 3kguB1 LYS 48 HA -0.08 0.00 0.87 -0.75 4.32 4.36 3kguB1 LYS 48 HB2 -0.04 0.00 0.01 -0.04 1.87 1.79 3kguB1 LYS 48 HB3 -0.04 0.00 -0.12 -0.04 1.79 1.59 3kguB1 LYS 48 HG2 -0.05 0.02 -0.28 -0.04 1.46 1.11 3kguB1 LYS 48 HG3 -0.05 0.00 -0.24 -0.04 1.46 1.13 3kguB1 LYS 48 HD2 -0.02 0.00 -0.09 -0.04 1.69 1.54 3kguB1 LYS 48 HD3 -0.02 -0.00 -0.26 -0.04 1.68 1.36 3kguB1 LYS 48 HE2 -0.01 -0.11 -0.08 -0.04 2.99 2.76 3kguB1 LYS 48 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.88 3kguB1 THR 49 H -0.07 0.42 0.15 -0.55 8.28 8.23 3kguB1 THR 49 HA -0.07 0.16 0.23 -0.75 4.39 3.96 3kguB1 THR 49 HB -0.08 -0.06 -0.18 -0.04 4.32 3.97 3kguB1 THR 49 HG23 -0.11 0.04 -0.11 -0.04 1.22 1.01 3kguB1 SER 50 H -0.03 0.62 0.30 -0.55 8.46 8.81 3kguB1 SER 50 HA -0.01 0.18 0.53 -0.75 4.49 4.44 3kguB1 SER 50 HB2 0.01 -0.04 0.26 -0.04 3.95 4.14 3kguB1 SER 50 HB3 0.02 0.18 0.25 -0.04 3.93 4.34 3kguB1 GLU 51 H -0.00 0.21 0.19 -0.55 8.60 8.45 3kguB1 GLU 51 HA -0.00 0.00 0.47 -0.75 4.29 4.00 3kguB1 GLU 51 HB2 -0.00 0.00 0.11 -0.04 2.09 2.16 3kguB1 GLU 51 HB3 -0.00 0.00 0.08 -0.04 1.99 2.03 3kguB1 GLU 51 HG2 -0.00 0.06 0.06 -0.04 2.34 2.42 3kguB1 GLU 51 HG3 -0.00 -0.06 0.09 -0.04 2.34 2.32 3kguB1 SER 52 H 0.00 0.02 -0.26 -0.55 8.46 7.68 3kguB1 SER 52 HA -0.00 0.27 0.74 -0.75 4.49 4.74 3kguB1 SER 52 HB2 0.01 0.08 0.13 -0.04 3.95 4.13 3kguB1 SER 52 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 3kguB1 GLY 53 H -0.02 0.40 -0.54 -0.55 8.43 7.73 3kguB1 GLY 53 HA2 -0.06 0.23 0.20 -0.51 4.01 3.86 3kguB1 GLY 53 HA3 -0.06 0.11 0.51 -0.51 4.01 4.07 3kguB1 GLU 54 H -0.02 -0.08 -0.18 -0.55 8.60 7.77 3kguB1 GLU 54 HA -0.12 0.37 1.01 -0.75 4.29 4.79 3kguB1 GLU 54 HB2 0.06 -0.11 -0.01 -0.04 2.09 1.99 3kguB1 GLU 54 HB3 -0.27 0.04 -0.06 -0.04 1.99 1.66 3kguB1 GLU 54 HG2 -0.07 0.03 -0.12 -0.04 2.34 2.15 3kguB1 GLU 54 HG3 -0.02 0.12 -0.31 -0.04 2.34 2.09 3kguB1 LEU 55 H -0.22 0.71 0.32 -0.55 8.37 8.63 3kguB1 LEU 55 HA -0.07 0.13 0.90 -0.75 4.35 4.56 3kguB1 LEU 55 HB2 -0.10 -0.04 -0.23 -0.04 1.64 1.23 3kguB1 LEU 55 HB3 -0.12 -0.04 0.12 -0.04 1.64 1.55 3kguB1 LEU 55 HG -0.10 0.02 -0.29 -0.04 1.64 1.23 3kguB1 LEU 55 HD13 -0.07 0.05 -0.08 -0.04 0.93 0.80 3kguB1 LEU 55 HD23 -0.11 -0.01 -0.29 -0.04 0.89 0.44 3kguB1 HIS 56 H 0.05 0.18 0.10 -0.55 8.41 8.20 3kguB1 HIS 56 HA -0.05 0.17 0.87 -0.75 4.63 4.86 3kguB1 HIS 56 HB2 -0.04 0.01 0.05 -0.04 3.26 3.25 3kguB1 HIS 56 HB3 -0.04 0.04 0.10 -0.04 3.20 3.26 3kguB1 HIS 56 HD2 -0.03 -0.02 -0.13 -0.04 6.97 6.74 3kguB1 HIS 56 HE1 -0.03 0.04 -0.07 -0.04 7.75 7.65 3kguB1 GLY 57 H 0.04 0.17 0.20 -0.55 8.43 8.30 3kguB1 GLY 57 HA2 -0.02 0.08 0.36 -0.51 4.01 3.93 3kguB1 GLY 57 HA3 -0.01 0.08 0.33 -0.51 4.01 3.90 3kguB1 LEU 58 H -0.07 0.11 -0.11 -0.55 8.37 7.75 3kguB1 LEU 58 HA -0.11 0.13 0.48 -0.75 4.35 4.09 3kguB1 LEU 58 HB2 -0.12 0.04 -0.01 -0.04 1.64 1.51 3kguB1 LEU 58 HB3 -0.10 -0.03 -0.12 -0.04 1.64 1.35 3kguB1 LEU 58 HG -0.09 0.01 -0.30 -0.04 1.64 1.22 3kguB1 LEU 58 HD13 -0.09 -0.01 -0.23 -0.04 0.93 0.57 3kguB1 LEU 58 HD23 -0.11 0.00 -0.25 -0.04 0.89 0.49 3kguB1 THR 59 H -0.10 0.10 -0.03 -0.55 8.28 7.70 3kguB1 THR 59 HA -0.13 0.21 0.64 -0.75 4.39 4.36 3kguB1 THR 59 HB -0.11 0.09 -0.34 -0.04 4.32 3.92 3kguB1 THR 59 HG23 -0.24 -0.00 -0.18 -0.04 1.22 0.75 3kguB1 THR 60 H 0.06 0.16 0.17 -0.55 8.28 8.12 3kguB1 THR 60 HA 0.02 0.29 0.92 -0.75 4.39 4.87 3kguB1 THR 60 HB 0.04 -0.04 0.17 -0.04 4.32 4.45 3kguB1 THR 60 HG23 -0.00 0.05 -0.12 -0.04 1.22 1.10 3kguB1 GLU 61 H 0.06 0.22 0.17 -0.55 8.60 8.50 3kguB1 GLU 61 HA 0.16 0.15 0.42 -0.75 4.29 4.27 3kguB1 GLU 61 HB2 0.06 -0.04 0.13 -0.04 2.09 2.20 3kguB1 GLU 61 HB3 0.08 0.06 0.03 -0.04 1.99 2.12 3kguB1 GLU 61 HG2 0.07 -0.02 0.08 -0.04 2.34 2.43 3kguB1 GLU 61 HG3 0.05 0.02 0.05 -0.04 2.34 2.43 3kguB1 GLU 62 H 0.08 0.01 -0.19 -0.55 8.60 7.95 3kguB1 GLU 62 HA 0.07 0.14 0.33 -0.75 4.29 4.07 3kguB1 GLU 62 HB2 0.06 -0.06 0.05 -0.04 2.09 2.10 3kguB1 GLU 62 HB3 0.05 0.06 -0.01 -0.04 1.99 2.06 3kguB1 GLU 62 HG2 0.04 0.04 0.01 -0.04 2.34 2.38 3kguB1 GLU 62 HG3 0.04 0.05 -0.01 -0.04 2.34 2.38 3kguB1 GLU 63 H 0.13 -0.02 -0.27 -0.55 8.60 7.90 3kguB1 GLU 63 HA 0.16 0.15 0.44 -0.75 4.29 4.29 3kguB1 GLU 63 HB2 0.10 -0.04 0.06 -0.04 2.09 2.17 3kguB1 GLU 63 HB3 0.18 -0.11 0.07 -0.04 1.99 2.10 3kguB1 GLU 63 HG2 0.50 0.01 -0.06 -0.04 2.34 2.76 3kguB1 GLU 63 HG3 0.23 0.02 0.09 -0.04 2.34 2.65 3kguB1 PHE 64 H 0.31 0.34 -0.24 -0.55 8.34 8.20 3kguB1 PHE 64 HA 0.15 0.08 0.48 -0.75 4.62 4.58 3kguB1 PHE 64 HB2 0.11 -0.10 0.01 -0.04 3.15 3.13 3kguB1 PHE 64 HB3 0.05 0.04 0.12 -0.04 3.06 3.23 3kguB1 PHE 64 HD2 -0.15 0.01 -0.09 -0.04 7.28 7.02 3kguB1 PHE 64 HE2 -0.98 -0.01 -0.14 -0.04 7.38 6.21 3kguB1 PHE 64 HZ -0.52 -0.05 -0.14 -0.04 7.32 6.56 3kguB1 VAL 65 H 0.10 0.35 0.00 -0.55 8.24 8.14 3kguB1 VAL 65 HA -0.03 0.08 0.49 -0.75 4.13 3.92 3kguB1 VAL 65 HB -0.01 -0.07 0.11 -0.04 2.12 2.11 3kguB1 VAL 65 HG13 0.05 0.01 -0.06 -0.04 0.97 0.93 3kguB1 VAL 65 HG23 0.02 0.07 -0.01 -0.04 0.95 0.98 3kguB1 GLU 66 H -0.05 0.04 0.11 -0.55 8.60 8.16 3kguB1 GLU 66 HA -0.08 0.12 0.42 -0.75 4.29 3.99 3kguB1 GLU 66 HB2 -0.03 -0.03 0.11 -0.04 2.09 2.10 3kguB1 GLU 66 HB3 -0.02 0.04 0.13 -0.04 1.99 2.10 3kguB1 GLU 66 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 3kguB1 GLU 66 HG3 -0.01 0.01 0.11 -0.04 2.34 2.40 3kguB1 GLY 67 H -0.02 0.33 0.35 -0.55 8.43 8.55 3kguB1 GLY 67 HA2 -0.13 0.01 0.38 -0.51 4.01 3.76 3kguB1 GLY 67 HA3 -0.26 0.17 0.47 -0.51 4.01 3.88 3kguB1 ILE 68 H -0.28 0.21 0.23 -0.55 8.25 7.86 3kguB1 ILE 68 HA -0.08 0.27 1.10 -0.75 4.18 4.72 3kguB1 ILE 68 HB -0.16 -0.05 0.14 -0.04 1.89 1.78 3kguB1 ILE 68 HG12 -0.03 0.02 -0.10 -0.04 1.49 1.35 3kguB1 ILE 68 HG13 -0.10 -0.05 -0.05 -0.04 1.21 0.96 3kguB1 ILE 68 HG23 0.16 0.01 -0.14 -0.04 0.93 0.91 3kguB1 ILE 68 HD13 -0.06 0.01 -0.05 -0.04 0.88 0.74 3kguB1 TYR 69 H -0.23 0.72 0.42 -0.55 8.29 8.65 3kguB1 TYR 69 HA 0.03 0.23 1.11 -0.75 4.56 5.18 3kguB1 TYR 69 HB2 -1.16 -0.03 0.01 -0.04 3.06 1.84 3kguB1 TYR 69 HB3 -0.29 0.02 -0.01 -0.04 2.98 2.66 3kguB1 TYR 69 HD2 -0.32 0.01 -0.20 -0.04 7.15 6.61 3kguB1 TYR 69 HE2 -0.78 0.06 -0.16 -0.04 6.85 5.94 3kguB1 LYS 70 H -0.02 0.64 0.34 -0.55 8.42 8.82 3kguB1 LYS 70 HA -0.18 0.33 0.97 -0.75 4.32 4.68 3kguB1 LYS 70 HB2 -1.28 0.03 -0.08 -0.04 1.87 0.50 3kguB1 LYS 70 HB3 -1.15 -0.06 0.02 -0.04 1.79 0.56 3kguB1 LYS 70 HG2 -0.30 -0.04 -0.34 -0.04 1.46 0.73 3kguB1 LYS 70 HG3 -0.31 0.02 -0.22 -0.04 1.46 0.92 3kguB1 LYS 70 HD2 -0.53 -0.03 -0.16 -0.04 1.69 0.93 3kguB1 LYS 70 HD3 -0.77 0.02 -0.14 -0.04 1.68 0.75 3kguB1 LYS 70 HE2 -2.81 -0.01 -0.14 -0.04 2.99 -0.00 3kguB1 LYS 70 HE3 -1.43 -0.02 -0.15 -0.04 2.99 1.36 3kguB1 VAL 71 H 0.05 0.73 0.31 -0.55 8.24 8.78 3kguB1 VAL 71 HA 0.08 0.27 1.03 -0.75 4.13 4.75 3kguB1 VAL 71 HB 0.12 -0.03 0.16 -0.04 2.12 2.32 3kguB1 VAL 71 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.72 3kguB1 VAL 71 HG23 0.21 0.00 -0.15 -0.04 0.95 0.97 3kguB1 GLU 72 H 0.09 0.89 0.33 -0.55 8.60 9.36 3kguB1 GLU 72 HA -0.07 0.26 1.06 -0.75 4.29 4.78 3kguB1 GLU 72 HB2 -0.12 -0.02 -0.08 -0.04 2.09 1.83 3kguB1 GLU 72 HB3 0.18 0.01 0.12 -0.04 1.99 2.26 3kguB1 GLU 72 HG2 -0.11 -0.03 -0.40 -0.04 2.34 1.75 3kguB1 GLU 72 HG3 -0.56 -0.02 -0.15 -0.04 2.34 1.57 3kguB1 ILE 73 H -0.05 0.70 0.34 -0.55 8.25 8.69 3kguB1 ILE 73 HA -0.02 0.24 0.92 -0.75 4.18 4.57 3kguB1 ILE 73 HB -0.11 -0.08 0.17 -0.04 1.89 1.82 3kguB1 ILE 73 HG12 -0.06 0.03 -0.19 -0.04 1.49 1.22 3kguB1 ILE 73 HG13 -0.05 0.02 -0.29 -0.04 1.21 0.85 3kguB1 ILE 73 HG23 -0.11 -0.01 -0.21 -0.04 0.93 0.56 3kguB1 ILE 73 HD13 -0.08 -0.00 -0.14 -0.04 0.88 0.61 3kguB1 ASP 74 H 0.02 0.81 0.26 -0.55 8.40 8.94 3kguB1 ASP 74 HA 0.08 0.10 0.66 -0.75 4.63 4.71 3kguB1 ASP 74 HB2 0.08 0.07 0.10 -0.04 2.71 2.91 3kguB1 ASP 74 HB3 0.05 -0.04 0.30 -0.04 2.70 2.97 3kguB1 THR 75 H 0.06 0.33 0.26 -0.55 8.28 8.38 3kguB1 THR 75 HA -0.04 0.07 0.34 -0.75 4.39 4.01 3kguB1 THR 75 HB 0.26 0.04 -0.06 -0.04 4.32 4.53 3kguB1 THR 75 HG23 -0.09 0.03 -0.09 -0.04 1.22 1.03 3kguB1 LYS 76 H 0.13 0.21 -0.12 -0.55 8.42 8.08 3kguB1 LYS 76 HA 0.26 0.10 0.36 -0.75 4.32 4.29 3kguB1 LYS 76 HB2 0.09 0.19 0.13 -0.04 1.87 2.23 3kguB1 LYS 76 HB3 0.08 -0.05 0.11 -0.04 1.79 1.89 3kguB1 LYS 76 HG2 0.07 -0.05 -0.16 -0.04 1.46 1.29 3kguB1 LYS 76 HG3 0.08 0.05 0.02 -0.04 1.46 1.57 3kguB1 LYS 76 HD2 0.00 0.01 0.05 -0.04 1.69 1.71 3kguB1 LYS 76 HD3 0.03 -0.04 0.00 -0.04 1.68 1.63 3kguB1 LYS 76 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 3kguB1 LYS 76 HE3 -0.01 0.08 -0.05 -0.04 2.99 2.97 3kguB1 SER 77 H 0.08 0.10 -0.19 -0.55 8.46 7.91 3kguB1 SER 77 HA 0.06 0.09 0.44 -0.75 4.49 4.32 3kguB1 SER 77 HB2 0.05 0.03 0.08 -0.04 3.95 4.07 3kguB1 SER 77 HB3 0.04 0.04 0.03 -0.04 3.93 4.00 3kguB1 TYR 78 H 0.09 0.21 -0.30 -0.55 8.29 7.74 3kguB1 TYR 78 HA -0.14 0.08 0.45 -0.75 4.56 4.21 3kguB1 TYR 78 HB2 -0.22 -0.02 0.07 -0.04 3.06 2.84 3kguB1 TYR 78 HB3 -0.45 0.12 0.14 -0.04 2.98 2.75 3kguB1 TYR 78 HD2 -1.00 0.06 -0.15 -0.04 7.15 6.01 3kguB1 TYR 78 HE2 -0.65 -0.03 -0.05 -0.04 6.85 6.08 3kguB1 TRP 79 H 0.07 0.52 -0.03 -0.55 7.97 7.98 3kguB1 TRP 79 HA -0.07 -0.02 0.39 -0.75 4.62 4.17 3kguB1 TRP 79 HB2 0.07 0.08 0.12 -0.04 3.23 3.45 3kguB1 TRP 79 HB3 0.06 0.20 -0.01 -0.04 3.23 3.44 3kguB1 TRP 79 HD1 0.13 0.02 -0.16 -0.04 7.22 7.16 3kguB1 TRP 79 HE1 0.14 -0.02 -0.19 -0.04 10.20 10.10 3kguB1 TRP 79 HE3 0.04 0.05 -0.03 -0.04 7.59 7.61 3kguB1 TRP 79 HZ2 0.14 -0.08 -0.66 -0.04 7.44 6.80 3kguB1 TRP 79 HZ3 0.11 0.02 -0.03 -0.04 7.13 7.17 3kguB1 TRP 79 HH2 0.16 -0.15 0.00 -0.04 7.19 7.15 3kguB1 LYS 80 H 0.15 0.50 -0.17 -0.55 8.42 8.34 3kguB1 LYS 80 HA 0.09 0.03 0.42 -0.75 4.32 4.11 3kguB1 LYS 80 HB2 0.06 0.02 0.18 -0.04 1.87 2.09 3kguB1 LYS 80 HB3 0.04 -0.04 0.01 -0.04 1.79 1.77 3kguB1 LYS 80 HG2 0.06 -0.03 0.02 -0.04 1.46 1.47 3kguB1 LYS 80 HG3 0.11 0.09 0.06 -0.04 1.46 1.68 3kguB1 LYS 80 HD2 0.05 -0.02 -0.06 -0.04 1.69 1.63 3kguB1 LYS 80 HD3 0.06 -0.07 -0.16 -0.04 1.68 1.47 3kguB1 LYS 80 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 3kguB1 LYS 80 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 3kguB1 ALA 81 H -0.04 0.50 -0.19 -0.55 8.40 8.13 3kguB1 ALA 81 HA -0.03 0.02 0.48 -0.75 4.34 4.05 3kguB1 ALA 81 HB3 -0.11 0.01 0.12 -0.04 1.41 1.40 3kguB1 LEU 82 H -0.07 0.32 -0.43 -0.55 8.37 7.64 3kguB1 LEU 82 HA -0.05 0.12 0.73 -0.75 4.35 4.40 3kguB1 LEU 82 HB2 0.06 0.05 0.09 -0.04 1.64 1.80 3kguB1 LEU 82 HB3 0.04 -0.06 0.11 -0.04 1.64 1.69 3kguB1 LEU 82 HG -0.59 0.14 -0.04 -0.04 1.64 1.10 3kguB1 LEU 82 HD13 -0.35 -0.04 -0.05 -0.04 0.93 0.45 3kguB1 LEU 82 HD23 -0.15 0.01 -0.05 -0.04 0.89 0.65 3kguB1 GLY 83 H 0.04 0.33 -0.30 -0.55 8.43 7.96 3kguB1 GLY 83 HA2 0.04 0.04 0.27 -0.51 4.01 3.85 3kguB1 GLY 83 HA3 0.04 0.03 0.41 -0.51 4.01 3.97 3kguB1 ILE 84 H 0.15 0.48 -0.05 -0.55 8.25 8.28 3kguB1 ILE 84 HA 0.06 0.13 0.85 -0.75 4.18 4.46 3kguB1 ILE 84 HB 0.28 -0.05 -0.01 -0.04 1.89 2.06 3kguB1 ILE 84 HG12 0.08 0.03 -0.13 -0.04 1.49 1.43 3kguB1 ILE 84 HG13 0.13 0.14 -0.53 -0.04 1.21 0.90 3kguB1 ILE 84 HG23 -0.09 0.01 -0.12 -0.04 0.93 0.68 3kguB1 ILE 84 HD13 0.26 -0.03 -0.06 -0.04 0.88 1.01 3kguB1 SER 85 H 0.04 0.12 0.08 -0.55 8.46 8.16 3kguB1 SER 85 HA 0.06 0.11 0.43 -0.75 4.49 4.34 3kguB1 SER 85 HB2 0.07 -0.06 0.15 -0.04 3.95 4.07 3kguB1 SER 85 HB3 0.12 0.04 -0.07 -0.04 3.93 3.98 3kguB1 PRO 86 HA -0.24 0.16 0.87 -0.51 4.44 4.72 3kguB1 PRO 86 HB2 0.09 0.02 -0.04 -0.04 2.28 2.31 3kguB1 PRO 86 HB3 0.08 -0.04 0.06 -0.04 2.02 2.08 3kguB1 PRO 86 HG2 0.08 0.03 0.03 -0.04 2.03 2.13 3kguB1 PRO 86 HG3 0.24 0.04 0.10 -0.04 2.03 2.38 3kguB1 PRO 86 HD2 0.04 0.06 0.22 -0.04 3.68 3.95 3kguB1 PRO 86 HD3 0.10 0.28 0.28 -0.04 3.65 4.27 3kguB1 PHE 87 H -0.32 0.59 0.34 -0.55 8.34 8.40 3kguB1 PHE 87 HA -0.50 0.16 0.74 -0.75 4.62 4.26 3kguB1 PHE 87 HB2 -1.77 -0.00 0.11 -0.04 3.15 1.44 3kguB1 PHE 87 HB3 -0.75 -0.05 0.23 -0.04 3.06 2.45 3kguB1 PHE 87 HD2 -1.04 -0.02 -0.05 -0.04 7.28 6.13 3kguB1 PHE 87 HE2 -0.16 -0.01 -0.01 -0.04 7.38 7.16 3kguB1 PHE 87 HZ -0.09 -0.01 -0.00 -0.04 7.32 7.18 3kguB1 HIS 88 H 0.11 0.07 0.09 -0.55 8.41 8.13 3kguB1 HIS 88 HA -0.30 0.11 0.46 -0.75 4.63 4.15 3kguB1 HIS 88 HB2 0.13 -0.05 -0.03 -0.04 3.26 3.26 3kguB1 HIS 88 HB3 0.04 0.10 0.10 -0.04 3.20 3.40 3kguB1 HIS 88 HD2 0.28 0.03 0.03 -0.04 6.97 7.26 3kguB1 HIS 88 HE1 0.13 -0.00 -0.47 -0.04 7.75 7.36 3kguB1 GLU 89 H -0.20 0.15 0.20 -0.55 8.60 8.21 3kguB1 GLU 89 HA -0.07 0.15 0.65 -0.75 4.29 4.27 3kguB1 GLU 89 HB2 -0.43 -0.02 0.13 -0.04 2.09 1.73 3kguB1 GLU 89 HB3 -0.12 -0.01 0.04 -0.04 1.99 1.86 3kguB1 GLU 89 HG2 -0.19 0.04 0.06 -0.04 2.34 2.20 3kguB1 GLU 89 HG3 -0.13 0.01 0.04 -0.04 2.34 2.22 3kguB1 HIS 90 H -0.24 0.30 0.08 -0.55 8.41 8.01 3kguB1 HIS 90 HA 0.00 -0.17 0.51 -0.75 4.63 4.22 3kguB1 HIS 90 HB2 -0.04 0.10 0.06 -0.04 3.26 3.34 3kguB1 HIS 90 HB3 -0.00 0.11 0.01 -0.04 3.20 3.26 3kguB1 HIS 90 HD2 -0.04 -0.08 -0.57 -0.04 6.97 6.24 3kguB1 HIS 90 HE1 -0.04 0.05 -0.10 -0.04 7.75 7.62 3kguB1 ALA 91 H -0.02 0.50 0.31 -0.55 8.40 8.65 3kguB1 ALA 91 HA -0.32 0.17 0.88 -0.75 4.34 4.32 3kguB1 ALA 91 HB3 -0.77 0.01 0.04 -0.04 1.41 0.65 3kguB1 GLU 92 H 0.09 0.21 0.12 -0.55 8.60 8.47 3kguB1 GLU 92 HA -0.05 0.27 0.98 -0.75 4.29 4.73 3kguB1 GLU 92 HB2 0.08 -0.01 0.08 -0.04 2.09 2.20 3kguB1 GLU 92 HB3 -0.06 0.03 -0.11 -0.04 1.99 1.81 3kguB1 GLU 92 HG2 -0.26 0.02 -0.11 -0.04 2.34 1.96 3kguB1 GLU 92 HG3 -0.08 -0.09 -0.24 -0.04 2.34 1.89 3kguB1 VAL 93 H 0.01 0.67 0.28 -0.55 8.24 8.65 3kguB1 VAL 93 HA 0.11 0.16 0.88 -0.75 4.13 4.53 3kguB1 VAL 93 HB 0.13 -0.04 0.14 -0.04 2.12 2.30 3kguB1 VAL 93 HG13 0.15 0.00 -0.16 -0.04 0.97 0.92 3kguB1 VAL 93 HG23 0.05 0.01 -0.24 -0.04 0.95 0.73 3kguB1 VAL 94 H 0.15 0.24 0.11 -0.55 8.24 8.18 3kguB1 VAL 94 HA 0.05 0.37 1.11 -0.75 4.13 4.90 3kguB1 VAL 94 HB 0.11 -0.01 0.08 -0.04 2.12 2.26 3kguB1 VAL 94 HG13 0.21 0.02 -0.15 -0.04 0.97 1.01 3kguB1 VAL 94 HG23 -0.08 -0.02 -0.20 -0.04 0.95 0.60 3kguB1 PHE 95 H -0.14 0.62 0.36 -0.55 8.34 8.62 3kguB1 PHE 95 HA 0.10 0.13 0.79 -0.75 4.62 4.88 3kguB1 PHE 95 HB2 0.11 0.05 0.00 -0.04 3.15 3.27 3kguB1 PHE 95 HB3 0.09 0.02 -0.27 -0.04 3.06 2.86 3kguB1 PHE 95 HD2 0.05 0.02 -0.47 -0.04 7.28 6.85 3kguB1 PHE 95 HE2 -0.15 0.00 -0.19 -0.04 7.38 7.01 3kguB1 PHE 95 HZ -0.08 0.01 -0.17 -0.04 7.32 7.04 3kguB1 THR 96 H 0.24 0.18 0.16 -0.55 8.28 8.32 3kguB1 THR 96 HA 0.05 0.27 1.06 -0.75 4.39 5.01 3kguB1 THR 96 HB 0.12 -0.03 0.12 -0.04 4.32 4.49 3kguB1 THR 96 HG23 0.05 0.00 -0.18 -0.04 1.22 1.05 3kguB1 ALA 97 H 0.08 0.58 0.28 -0.55 8.40 8.80 3kguB1 ALA 97 HA 0.19 0.09 0.77 -0.75 4.34 4.64 3kguB1 ALA 97 HB3 -0.30 0.03 -0.02 -0.04 1.41 1.08 3kguB1 ASN 98 H 0.24 0.22 0.12 -0.55 8.53 8.57 3kguB1 ASN 98 HA 0.05 0.00 0.92 -0.75 4.76 4.97 3kguB1 ASN 98 HB2 0.07 0.00 -0.15 -0.04 2.88 2.76 3kguB1 ASN 98 HB3 0.10 0.00 -0.00 -0.04 2.79 2.85 3kguB1 ASN 98 HD21 0.03 0.05 -0.02 -0.04 7.03 7.05 3kguB1 ASN 98 HD22 0.03 -0.04 -0.00 -0.04 7.74 7.69 3kguB1 ASP 99 H 0.03 0.17 0.12 -0.55 8.40 8.17 3kguB1 ASP 99 HA 0.06 0.17 0.81 -0.75 4.63 4.91 3kguB1 ASP 99 HB2 0.02 -0.00 0.12 -0.04 2.71 2.81 3kguB1 ASP 99 HB3 0.03 0.07 -0.01 -0.04 2.70 2.74 3kguB1 SER 100 H 0.04 0.16 0.18 -0.55 8.46 8.30 3kguB1 SER 100 HA 0.02 0.17 0.72 -0.75 4.49 4.65 3kguB1 SER 100 HB2 0.01 -0.00 0.02 -0.04 3.95 3.94 3kguB1 SER 100 HB3 0.02 -0.01 -0.06 -0.04 3.93 3.84 3kguB1 GLY 101 H 0.02 0.31 0.32 -0.55 8.43 8.54 3kguB1 GLY 101 HA2 0.02 0.11 0.59 -0.51 4.01 4.22 3kguB1 GLY 101 HA3 0.01 0.07 0.24 -0.51 4.01 3.82 3kguB1 PRO 102 HA 0.04 0.07 0.68 -0.51 4.44 4.72 3kguB1 PRO 102 HB2 0.01 -0.00 0.01 -0.04 2.28 2.27 3kguB1 PRO 102 HB3 0.03 0.04 0.12 -0.04 2.02 2.17 3kguB1 PRO 102 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 3kguB1 PRO 102 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 3kguB1 PRO 102 HD2 0.01 0.16 0.21 -0.04 3.68 4.01 3kguB1 PRO 102 HD3 0.01 0.13 0.23 -0.04 3.65 3.99 3kguB1 ARG 103 H 0.07 0.18 0.23 -0.55 8.46 8.39 3kguB1 ARG 103 HA -0.04 0.33 1.01 -0.75 4.34 4.88 3kguB1 ARG 103 HB2 0.16 -0.03 0.07 -0.04 1.90 2.06 3kguB1 ARG 103 HB3 -0.21 -0.00 -0.05 -0.04 1.80 1.49 3kguB1 ARG 103 HG2 0.03 0.04 -0.25 -0.04 1.67 1.45 3kguB1 ARG 103 HG3 0.03 0.07 0.02 -0.04 1.67 1.75 3kguB1 ARG 103 HD2 -0.16 -0.04 -0.06 -0.04 3.22 2.91 3kguB1 ARG 103 HD3 -0.08 0.17 -0.02 -0.04 3.22 3.25 3kguB1 ARG 104 H -0.10 0.56 0.33 -0.55 8.46 8.69 3kguB1 ARG 104 HA 0.10 0.26 0.81 -0.75 4.34 4.75 3kguB1 ARG 104 HB2 -0.03 -0.15 0.01 -0.04 1.90 1.69 3kguB1 ARG 104 HB3 0.01 0.06 -0.03 -0.04 1.80 1.80 3kguB1 ARG 104 HG2 0.03 0.16 -0.05 -0.04 1.67 1.77 3kguB1 ARG 104 HG3 0.02 -0.08 -0.41 -0.04 1.67 1.16 3kguB1 ARG 104 HD2 -0.00 -0.10 -0.16 -0.04 3.22 2.92 3kguB1 ARG 104 HD3 0.01 0.02 -0.09 -0.04 3.22 3.12 3kguB1 TYR 105 H 0.20 0.66 0.18 -0.55 8.29 8.78 3kguB1 TYR 105 HA -0.05 0.17 0.96 -0.75 4.56 4.90 3kguB1 TYR 105 HB2 -0.05 0.05 0.23 -0.04 3.06 3.25 3kguB1 TYR 105 HB3 -0.15 -0.06 -0.06 -0.04 2.98 2.67 3kguB1 TYR 105 HD2 -0.00 0.10 -0.09 -0.04 7.15 7.12 3kguB1 TYR 105 HE2 0.12 0.03 -0.08 -0.04 6.85 6.88 3kguB1 THR 106 H -0.03 0.66 0.27 -0.55 8.28 8.63 3kguB1 THR 106 HA -0.04 0.25 0.91 -0.75 4.39 4.76 3kguB1 THR 106 HB -0.04 -0.03 0.17 -0.04 4.32 4.38 3kguB1 THR 106 HG23 -0.05 -0.02 -0.26 -0.04 1.22 0.85 3kguB1 ILE 107 H -0.06 0.71 0.25 -0.55 8.25 8.60 3kguB1 ILE 107 HA -0.06 0.20 0.99 -0.75 4.18 4.56 3kguB1 ILE 107 HB -0.04 -0.02 0.19 -0.04 1.89 1.97 3kguB1 ILE 107 HG12 -0.10 0.01 -0.14 -0.04 1.49 1.21 3kguB1 ILE 107 HG13 -0.06 -0.01 -0.09 -0.04 1.21 1.01 3kguB1 ILE 107 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 3kguB1 ILE 107 HD13 -0.36 0.01 -0.14 -0.04 0.88 0.35 3kguB1 ALA 108 H -0.03 0.63 0.31 -0.55 8.40 8.77 3kguB1 ALA 108 HA -0.04 0.31 1.08 -0.75 4.34 4.94 3kguB1 ALA 108 HB3 -0.02 -0.02 -0.00 -0.04 1.41 1.33 3kguB1 ALA 109 H -0.03 0.67 0.44 -0.55 8.40 8.94 3kguB1 ALA 109 HA 0.03 0.31 1.13 -0.75 4.34 5.06 3kguB1 ALA 109 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.33 3kguB1 LEU 110 H 0.08 0.64 0.35 -0.55 8.37 8.89 3kguB1 LEU 110 HA 0.04 0.11 0.98 -0.75 4.35 4.73 3kguB1 LEU 110 HB2 0.04 0.03 -0.03 -0.04 1.64 1.64 3kguB1 LEU 110 HB3 0.07 -0.09 0.16 -0.04 1.64 1.74 3kguB1 LEU 110 HG 0.09 -0.00 -0.30 -0.04 1.64 1.39 3kguB1 LEU 110 HD13 0.05 0.01 -0.15 -0.04 0.93 0.80 3kguB1 LEU 110 HD23 0.05 0.01 -0.09 -0.04 0.89 0.82 3kguB1 LEU 111 H 0.10 0.58 0.32 -0.55 8.37 8.82 3kguB1 LEU 111 HA 0.28 0.17 0.91 -0.75 4.35 4.96 3kguB1 LEU 111 HB2 0.12 -0.03 0.18 -0.04 1.64 1.87 3kguB1 LEU 111 HB3 0.47 0.06 -0.01 -0.04 1.64 2.12 3kguB1 LEU 111 HG -0.07 0.07 -0.06 -0.04 1.64 1.54 3kguB1 LEU 111 HD13 -0.34 -0.01 -0.09 -0.04 0.93 0.45 3kguB1 LEU 111 HD23 0.02 -0.01 -0.21 -0.04 0.89 0.65 3kguB1 SER 112 H 0.33 0.75 0.48 -0.55 8.46 9.48 3kguB1 SER 112 HA 0.22 0.10 0.65 -0.75 4.49 4.71 3kguB1 SER 112 HB2 0.10 -0.04 0.09 -0.04 3.95 4.06 3kguB1 SER 112 HB3 0.01 0.03 0.12 -0.04 3.93 4.05 3kguB1 PRO 113 HA -1.26 0.07 0.40 -0.51 4.44 3.15 3kguB1 PRO 113 HB2 -0.07 0.01 0.07 -0.04 2.28 2.25 3kguB1 PRO 113 HB3 -0.43 0.30 0.04 -0.04 2.02 1.88 3kguB1 PRO 113 HG2 -0.38 0.09 0.05 -0.04 2.03 1.76 3kguB1 PRO 113 HG3 -1.40 0.06 0.01 -0.04 2.03 0.66 3kguB1 PRO 113 HD2 -0.24 0.12 0.20 -0.04 3.68 3.71 3kguB1 PRO 113 HD3 -0.61 0.08 0.18 -0.04 3.65 3.26 3kguB1 TYR 114 H 0.07 0.11 -0.15 -0.55 8.29 7.77 3kguB1 TYR 114 HA 0.06 0.14 0.96 -0.75 4.56 4.96 3kguB1 TYR 114 HB2 -0.10 0.00 0.04 -0.04 3.06 2.96 3kguB1 TYR 114 HB3 -0.16 0.02 0.16 -0.04 2.98 2.96 3kguB1 TYR 114 HD2 -0.24 -0.06 -0.12 -0.04 7.15 6.69 3kguB1 TYR 114 HE2 -0.01 0.09 -0.10 -0.04 6.85 6.78 3kguB1 SER 115 H 0.17 0.33 -0.23 -0.55 8.46 8.18 3kguB1 SER 115 HA 0.15 0.00 0.63 -0.75 4.49 4.52 3kguB1 SER 115 HB2 0.04 0.00 -0.17 -0.04 3.95 3.78 3kguB1 SER 115 HB3 0.07 0.00 -0.09 -0.04 3.93 3.86 3kguB1 TYR 116 H -0.27 0.33 0.22 -0.55 8.29 8.02 3kguB1 TYR 116 HA 0.06 0.27 0.63 -0.75 4.56 4.76 3kguB1 TYR 116 HB2 0.01 0.05 0.10 -0.04 3.06 3.19 3kguB1 TYR 116 HB3 0.02 0.04 0.04 -0.04 2.98 3.03 3kguB1 TYR 116 HD2 -0.32 -0.01 -0.28 -0.04 7.15 6.50 3kguB1 TYR 116 HE2 -0.33 0.05 -0.01 -0.04 6.85 6.52 3kguB1 SER 117 H 0.17 0.52 0.36 -0.55 8.46 8.96 3kguB1 SER 117 HA 0.03 0.00 0.93 -0.75 4.49 4.70 3kguB1 SER 117 HB2 0.03 0.00 0.09 -0.04 3.95 4.03 3kguB1 SER 117 HB3 0.03 0.00 -0.04 -0.04 3.93 3.88 3kguB1 THR 118 H 0.08 0.32 0.22 -0.55 8.28 8.34 3kguB1 THR 118 HA 0.06 0.35 1.08 -0.75 4.39 5.12 3kguB1 THR 118 HB 0.14 -0.05 -0.11 -0.04 4.32 4.26 3kguB1 THR 118 HG23 0.12 -0.00 -0.02 -0.04 1.22 1.27 3kguB1 THR 119 H 0.01 0.61 0.36 -0.55 8.28 8.72 3kguB1 THR 119 HA 0.01 0.00 0.88 -0.75 4.39 4.53 3kguB1 THR 119 HB -0.00 0.00 -0.07 -0.04 4.32 4.21 3kguB1 THR 119 HG23 -0.00 -0.00 0.02 -0.04 1.22 1.19 3kguB1 ALA 120 H -0.01 0.25 0.19 -0.55 8.40 8.29 3kguB1 ALA 120 HA -0.05 0.34 1.07 -0.75 4.34 4.94 3kguB1 ALA 120 HB3 -0.06 0.01 0.04 -0.04 1.41 1.36 3kguB1 VAL 121 H -0.04 0.70 0.29 -0.55 8.24 8.63 3kguB1 VAL 121 HA -0.04 0.15 0.89 -0.75 4.13 4.37 3kguB1 VAL 121 HB -0.04 -0.04 0.17 -0.04 2.12 2.17 3kguB1 VAL 121 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.80 3kguB1 VAL 121 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.76 3kguB1 VAL 122 H -0.08 0.23 0.08 -0.55 8.24 7.92 3kguB1 VAL 122 HA -0.25 0.37 1.02 -0.75 4.13 4.52 3kguB1 VAL 122 HB -0.14 -0.01 0.15 -0.04 2.12 2.08 3kguB1 VAL 122 HG13 -0.42 0.01 -0.07 -0.04 0.97 0.46 3kguB1 VAL 122 HG23 -0.19 -0.01 -0.16 -0.04 0.95 0.54 3kguB1 THR 123 H -0.14 0.57 0.35 -0.55 8.28 8.50 3kguB1 THR 123 HA -0.07 0.25 1.02 -0.75 4.39 4.84 3kguB1 THR 123 HB -0.03 -0.13 0.09 -0.04 4.32 4.21 3kguB1 THR 123 HG23 -0.04 -0.00 -0.23 -0.04 1.22 0.91 3kguB1 ASN 124 H -0.03 0.14 0.05 -0.55 8.53 8.15 3kguB1 ASN 124 HA -0.01 0.02 0.18 -0.75 4.76 4.19 3kguB1 ASN 124 HB2 -0.02 0.13 -0.02 -0.04 2.88 2.93 3kguB1 ASN 124 HB3 -0.00 0.06 -0.04 -0.04 2.79 2.76 3kguB1 ASN 124 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 3kguB1 ASN 124 HD22 0.01 0.00 -0.10 -0.04 7.74 7.61