============================================================================= 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 -5.916 -21.385 -5.451 -99.200 -91.000 PHE 24 1.000 -0.517 -23.456 -7.934 -99.200 -91.000 TRP 32 1.040 4.302 -24.437 -12.264 -99.200 -91.000 TRP6 32 1.020 5.715 -22.837 -11.243 -99.200 -91.000 PHE 35 1.000 5.358 -21.657 -0.329 -99.200 -91.000 HIS 47 0.900 -0.915 -8.111 5.136 -99.200 -91.000 PHE 55 1.000 9.035 -16.567 -0.356 -99.200 -91.000 TYR 60 0.840 8.564 -19.721 -3.854 -99.200 -91.000 TYR 69 0.840 -12.917 -7.993 -8.182 -99.200 -91.000 TRP 70 1.040 -12.317 -8.258 -13.764 -99.200 -91.000 TRP6 70 1.020 -12.836 -6.030 -13.144 -99.200 -91.000 PHE 78 1.000 -8.345 -11.349 -24.056 -99.200 -91.000 HIS 79 0.900 -6.149 -10.426 -19.481 -99.200 -91.000 HIS 81 0.900 -4.205 -17.678 -14.832 -99.200 -91.000 PHE 86 1.000 7.930 -14.242 -6.951 -99.200 -91.000 TYR 96 0.840 10.800 -11.615 -2.903 -99.200 -91.000 TYR 105 0.840 -12.150 -7.399 -22.971 -99.200 -91.000 TYR 107 0.840 -2.737 -9.525 -16.111 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kguA1 CYS 10 HA 0.02 -0.02 0.19 -0.75 4.58 4.02 3kguA1 CYS 10 HB2 -0.01 0.00 0.08 -0.04 2.97 3.01 3kguA1 CYS 10 HB3 0.02 0.02 0.12 -0.04 2.97 3.10 3kguA1 PRO 11 HA 0.08 0.09 0.43 -0.51 4.44 4.53 3kguA1 PRO 11 HB2 -0.15 0.01 -0.12 -0.04 2.28 1.98 3kguA1 PRO 11 HB3 0.31 0.14 0.08 -0.04 2.02 2.51 3kguA1 PRO 11 HG2 0.11 -0.02 -0.52 -0.04 2.03 1.55 3kguA1 PRO 11 HG3 0.11 0.02 -0.07 -0.04 2.03 2.05 3kguA1 PRO 11 HD2 -0.02 0.14 -0.04 -0.04 3.68 3.72 3kguA1 PRO 11 HD3 0.03 0.08 0.13 -0.04 3.65 3.85 3kguA1 LEU 12 H -0.11 0.12 -0.30 -0.55 8.37 7.53 3kguA1 LEU 12 HA -0.07 0.31 0.96 -0.75 4.35 4.79 3kguA1 LEU 12 HB2 -0.76 0.05 -0.24 -0.04 1.64 0.65 3kguA1 LEU 12 HB3 -0.33 -0.12 -0.03 -0.04 1.64 1.12 3kguA1 LEU 12 HG -0.13 -0.03 -0.33 -0.04 1.64 1.11 3kguA1 LEU 12 HD13 -0.04 0.02 -0.07 -0.04 0.93 0.79 3kguA1 LEU 12 HD23 -0.24 -0.01 -0.18 -0.04 0.89 0.42 3kguA1 MET 13 H -0.06 0.65 0.36 -0.55 8.47 8.87 3kguA1 MET 13 HA -0.17 0.25 0.95 -0.75 4.52 4.80 3kguA1 MET 13 HB2 -0.12 0.05 -0.14 -0.04 2.15 1.90 3kguA1 MET 13 HB3 -0.11 -0.04 0.06 -0.04 2.03 1.90 3kguA1 MET 13 HG2 -0.59 0.17 -0.00 -0.04 2.63 2.17 3kguA1 MET 13 HG3 -0.57 -0.02 -0.08 -0.04 2.56 1.84 3kguA1 MET 13 HE3 -0.05 0.00 -0.13 -0.04 2.10 1.88 3kguA1 VAL 14 H -0.18 0.46 0.30 -0.55 8.24 8.27 3kguA1 VAL 14 HA -0.09 0.32 1.09 -0.75 4.13 4.70 3kguA1 VAL 14 HB -0.10 -0.05 0.06 -0.04 2.12 1.99 3kguA1 VAL 14 HG13 -0.07 0.01 -0.14 -0.04 0.97 0.73 3kguA1 VAL 14 HG23 -0.06 -0.01 -0.21 -0.04 0.95 0.63 3kguA1 LYS 15 H -0.08 0.71 0.37 -0.55 8.42 8.87 3kguA1 LYS 15 HA -0.09 0.32 1.02 -0.75 4.32 4.81 3kguA1 LYS 15 HB2 -0.08 -0.03 -0.13 -0.04 1.87 1.60 3kguA1 LYS 15 HB3 -0.05 -0.05 0.03 -0.04 1.79 1.68 3kguA1 LYS 15 HG2 -0.04 -0.07 -0.25 -0.04 1.46 1.06 3kguA1 LYS 15 HG3 -0.05 0.11 -0.08 -0.04 1.46 1.40 3kguA1 LYS 15 HD2 -0.03 -0.02 -0.11 -0.04 1.69 1.49 3kguA1 LYS 15 HD3 -0.02 -0.04 -0.11 -0.04 1.68 1.47 3kguA1 LYS 15 HE2 -0.01 -0.04 -0.09 -0.04 2.99 2.81 3kguA1 LYS 15 HE3 -0.02 0.16 -0.05 -0.04 2.99 3.04 3kguA1 VAL 16 H -0.09 0.69 0.36 -0.55 8.24 8.65 3kguA1 VAL 16 HA -0.08 0.23 1.15 -0.75 4.13 4.67 3kguA1 VAL 16 HB -0.19 0.08 0.16 -0.04 2.12 2.13 3kguA1 VAL 16 HG13 -0.23 -0.02 -0.07 -0.04 0.97 0.62 3kguA1 VAL 16 HG23 -0.12 0.01 -0.21 -0.04 0.95 0.59 3kguA1 LEU 17 H -0.06 0.68 0.47 -0.55 8.37 8.92 3kguA1 LEU 17 HA -0.06 0.00 1.08 -0.75 4.35 4.61 3kguA1 LEU 17 HB2 0.00 0.00 0.08 -0.04 1.64 1.68 3kguA1 LEU 17 HB3 0.00 0.00 -0.03 -0.04 1.64 1.57 3kguA1 LEU 17 HG -0.02 0.00 -0.23 -0.04 1.64 1.35 3kguA1 LEU 17 HD13 0.00 0.00 -0.13 -0.04 0.93 0.77 3kguA1 LEU 17 HD23 -0.02 0.05 -0.18 -0.04 0.89 0.70 3kguA1 ASP 18 H -0.01 0.87 0.25 -0.55 8.40 8.97 3kguA1 ASP 18 HA 0.08 0.14 0.90 -0.75 4.63 5.00 3kguA1 ASP 18 HB2 -0.04 0.05 -0.06 -0.04 2.71 2.62 3kguA1 ASP 18 HB3 0.06 0.10 0.13 -0.04 2.70 2.95 3kguA1 ALA 19 H 0.25 0.71 0.32 -0.55 8.40 9.14 3kguA1 ALA 19 HA 0.10 0.11 0.49 -0.75 4.34 4.29 3kguA1 ALA 19 HB3 0.13 0.02 -0.02 -0.04 1.41 1.50 3kguA1 VAL 20 H 0.32 -0.00 -0.13 -0.55 8.24 7.88 3kguA1 VAL 20 HA 0.13 0.20 0.74 -0.75 4.13 4.44 3kguA1 VAL 20 HB 0.44 -0.06 0.10 -0.04 2.12 2.56 3kguA1 VAL 20 HG13 0.15 0.03 -0.11 -0.04 0.97 1.00 3kguA1 VAL 20 HG23 0.12 0.00 0.05 -0.04 0.95 1.09 3kguA1 ARG 21 H 0.19 -0.04 -0.05 -0.55 8.46 8.00 3kguA1 ARG 21 HA 0.09 0.21 0.62 -0.75 4.34 4.51 3kguA1 ARG 21 HB2 0.10 -0.07 0.03 -0.04 1.90 1.93 3kguA1 ARG 21 HB3 0.07 0.06 0.00 -0.04 1.80 1.90 3kguA1 ARG 21 HG2 0.08 0.06 -0.01 -0.04 1.67 1.76 3kguA1 ARG 21 HG3 0.15 -0.09 -0.11 -0.04 1.67 1.58 3kguA1 ARG 21 HD2 0.09 0.01 -0.01 -0.04 3.22 3.26 3kguA1 ARG 21 HD3 0.10 -0.04 -0.01 -0.04 3.22 3.23 3kguA1 GLY 22 H 0.09 0.07 -0.24 -0.55 8.43 7.81 3kguA1 GLY 22 HA2 0.05 0.01 0.30 -0.51 4.01 3.86 3kguA1 GLY 22 HA3 0.04 0.07 0.48 -0.51 4.01 4.09 3kguA1 SER 23 H 0.05 0.25 0.16 -0.55 8.46 8.37 3kguA1 SER 23 HA 0.02 0.21 0.81 -0.75 4.49 4.77 3kguA1 SER 23 HB2 0.03 0.06 0.09 -0.04 3.95 4.09 3kguA1 SER 23 HB3 0.04 0.10 -0.31 -0.04 3.93 3.72 3kguA1 PRO 24 HA -0.04 0.07 0.78 -0.51 4.44 4.73 3kguA1 PRO 24 HB2 -0.03 -0.02 -0.41 -0.04 2.28 1.78 3kguA1 PRO 24 HB3 -0.02 0.20 -0.26 -0.04 2.02 1.90 3kguA1 PRO 24 HG2 0.00 0.08 0.08 -0.04 2.03 2.15 3kguA1 PRO 24 HG3 -0.00 0.04 0.10 -0.04 2.03 2.13 3kguA1 PRO 24 HD2 0.01 0.11 0.24 -0.04 3.68 4.00 3kguA1 PRO 24 HD3 0.00 0.13 0.13 -0.04 3.65 3.87 3kguA1 ALA 25 H -0.13 0.63 0.22 -0.55 8.40 8.58 3kguA1 ALA 25 HA -0.14 0.13 0.74 -0.75 4.34 4.32 3kguA1 ALA 25 HB3 -0.68 -0.02 -0.17 -0.04 1.41 0.50 3kguA1 ILE 26 H 0.08 0.22 0.03 -0.55 8.25 8.02 3kguA1 ILE 26 HA -0.03 0.18 0.38 -0.75 4.18 3.95 3kguA1 ILE 26 HB 0.04 0.02 0.00 -0.04 1.89 1.91 3kguA1 ILE 26 HG12 -0.01 0.02 -0.05 -0.04 1.49 1.41 3kguA1 ILE 26 HG13 0.00 -0.03 -0.34 -0.04 1.21 0.79 3kguA1 ILE 26 HG23 0.00 -0.00 -0.22 -0.04 0.93 0.67 3kguA1 ILE 26 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 3kguA1 ASN 27 H -0.02 0.49 0.09 -0.55 8.53 8.54 3kguA1 ASN 27 HA -0.01 0.00 0.31 -0.75 4.76 4.30 3kguA1 ASN 27 HB2 0.03 0.08 -0.55 -0.04 2.88 2.39 3kguA1 ASN 27 HB3 0.02 -0.01 0.20 -0.04 2.79 2.96 3kguA1 ASN 27 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 3kguA1 ASN 27 HD22 -0.00 -0.03 -0.05 -0.04 7.74 7.62 3kguA1 VAL 28 H -0.07 0.12 -0.22 -0.55 8.24 7.52 3kguA1 VAL 28 HA -0.02 0.17 0.65 -0.75 4.13 4.17 3kguA1 VAL 28 HB -0.15 -0.03 -0.02 -0.04 2.12 1.87 3kguA1 VAL 28 HG13 -0.13 0.04 -0.23 -0.04 0.97 0.61 3kguA1 VAL 28 HG23 -0.37 0.02 -0.33 -0.04 0.95 0.23 3kguA1 ALA 29 H -0.01 0.16 0.21 -0.55 8.40 8.22 3kguA1 ALA 29 HA -0.07 0.23 0.67 -0.75 4.34 4.42 3kguA1 ALA 29 HB3 0.04 0.00 0.13 -0.04 1.41 1.53 3kguA1 VAL 30 H -0.17 0.67 0.40 -0.55 8.24 8.59 3kguA1 VAL 30 HA -0.03 0.22 0.99 -0.75 4.13 4.56 3kguA1 VAL 30 HB -0.11 -0.03 0.00 -0.04 2.12 1.94 3kguA1 VAL 30 HG13 -0.05 -0.01 -0.27 -0.04 0.97 0.60 3kguA1 VAL 30 HG23 -0.08 0.02 -0.29 -0.04 0.95 0.55 3kguA1 HIS 31 H 0.08 0.63 0.33 -0.55 8.41 8.91 3kguA1 HIS 31 HA -0.16 0.20 1.14 -0.75 4.63 5.05 3kguA1 HIS 31 HB2 0.06 -0.03 0.15 -0.04 3.26 3.40 3kguA1 HIS 31 HB3 -0.36 0.04 0.02 -0.04 3.20 2.86 3kguA1 HIS 31 HD2 -0.01 -0.01 -0.18 -0.04 6.97 6.72 3kguA1 HIS 31 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.67 3kguA1 VAL 32 H -0.21 0.90 0.48 -0.55 8.24 8.87 3kguA1 VAL 32 HA 0.01 0.36 1.20 -0.75 4.13 4.95 3kguA1 VAL 32 HB 0.15 -0.10 0.14 -0.04 2.12 2.28 3kguA1 VAL 32 HG13 0.20 0.01 -0.12 -0.04 0.97 1.02 3kguA1 VAL 32 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.69 3kguA1 PHE 33 H 0.17 0.65 0.44 -0.55 8.34 9.04 3kguA1 PHE 33 HA 0.19 0.20 1.03 -0.75 4.62 5.29 3kguA1 PHE 33 HB2 -0.32 -0.07 -0.02 -0.04 3.15 2.71 3kguA1 PHE 33 HB3 0.22 0.01 -0.13 -0.04 3.06 3.12 3kguA1 PHE 33 HD2 -0.06 0.06 -0.33 -0.04 7.28 6.91 3kguA1 PHE 33 HE2 -0.06 0.01 -0.13 -0.04 7.38 7.16 3kguA1 PHE 33 HZ -0.14 -0.01 -0.10 -0.04 7.32 7.03 3kguA1 ARG 34 H 0.37 0.75 0.31 -0.55 8.46 9.34 3kguA1 ARG 34 HA -0.07 0.25 1.06 -0.75 4.34 4.83 3kguA1 ARG 34 HB2 -0.35 -0.04 -0.14 -0.04 1.90 1.34 3kguA1 ARG 34 HB3 0.02 0.00 0.02 -0.04 1.80 1.80 3kguA1 ARG 34 HG2 -0.34 0.11 -0.14 -0.04 1.67 1.27 3kguA1 ARG 34 HG3 -1.20 -0.01 -0.05 -0.04 1.67 0.37 3kguA1 ARG 34 HD2 -0.26 -0.01 -0.09 -0.04 3.22 2.82 3kguA1 ARG 34 HD3 -0.06 -0.05 -0.08 -0.04 3.22 3.00 3kguA1 LYS 35 H -0.19 0.60 0.29 -0.55 8.42 8.57 3kguA1 LYS 35 HA -0.48 0.12 0.57 -0.75 4.32 3.78 3kguA1 LYS 35 HB2 -0.96 -0.03 0.05 -0.04 1.87 0.90 3kguA1 LYS 35 HB3 -0.40 -0.09 0.16 -0.04 1.79 1.42 3kguA1 LYS 35 HG2 -0.43 0.16 -0.12 -0.04 1.46 1.03 3kguA1 LYS 35 HG3 -0.97 0.00 -0.22 -0.04 1.46 0.23 3kguA1 LYS 35 HD2 -0.35 -0.06 -0.03 -0.04 1.69 1.22 3kguA1 LYS 35 HD3 -0.35 0.02 -0.04 -0.04 1.68 1.26 3kguA1 LYS 35 HE2 -0.81 0.04 -0.10 -0.04 2.99 2.08 3kguA1 LYS 35 HE3 -0.65 -0.05 -0.09 -0.04 2.99 2.16 3kguA1 ALA 36 H -0.20 0.64 0.33 -0.55 8.40 8.62 3kguA1 ALA 36 HA -0.09 0.18 0.64 -0.75 4.34 4.31 3kguA1 ALA 36 HB3 -0.05 -0.03 0.12 -0.04 1.41 1.40 3kguA1 ALA 37 H -0.07 0.17 0.17 -0.55 8.40 8.13 3kguA1 ALA 37 HA -0.09 0.15 0.46 -0.75 4.34 4.11 3kguA1 ALA 37 HB3 -0.05 0.02 0.11 -0.04 1.41 1.46 3kguA1 ASP 38 H -0.07 0.03 -0.17 -0.55 8.40 7.65 3kguA1 ASP 38 HA -0.06 0.20 0.60 -0.75 4.63 4.62 3kguA1 ASP 38 HB2 -0.05 0.06 0.14 -0.04 2.71 2.82 3kguA1 ASP 38 HB3 -0.04 0.00 0.06 -0.04 2.70 2.68 3kguA1 ASP 39 H -0.15 0.39 -0.71 -0.55 8.40 7.39 3kguA1 ASP 39 HA -0.26 0.11 0.21 -0.75 4.63 3.93 3kguA1 ASP 39 HB2 -0.12 0.17 -0.23 -0.04 2.71 2.50 3kguA1 ASP 39 HB3 -0.17 -0.05 0.15 -0.04 2.70 2.58 3kguA1 THR 40 H -0.15 -0.05 -0.40 -0.55 8.28 7.13 3kguA1 THR 40 HA -0.19 0.20 0.82 -0.75 4.39 4.48 3kguA1 THR 40 HB -0.01 0.05 0.03 -0.04 4.32 4.35 3kguA1 THR 40 HG23 -0.05 0.04 -0.10 -0.04 1.22 1.07 3kguA1 TRP 41 H 0.07 0.15 0.09 -0.55 7.97 7.73 3kguA1 TRP 41 HA -0.01 0.15 0.62 -0.75 4.62 4.62 3kguA1 TRP 41 HB2 -0.16 -0.01 0.09 -0.04 3.23 3.11 3kguA1 TRP 41 HB3 -0.09 0.00 -0.14 -0.04 3.23 2.96 3kguA1 TRP 41 HD1 -0.13 0.00 -0.03 -0.04 7.22 7.02 3kguA1 TRP 41 HE1 -0.07 0.01 -0.09 -0.04 10.20 10.01 3kguA1 TRP 41 HE3 0.02 -0.01 -0.51 -0.04 7.59 7.04 3kguA1 TRP 41 HZ2 -0.04 -0.00 -0.14 -0.04 7.44 7.21 3kguA1 TRP 41 HZ3 -0.13 0.14 -0.32 -0.04 7.13 6.78 3kguA1 TRP 41 HH2 -0.08 0.00 -0.35 -0.04 7.19 6.72 3kguA1 GLU 42 H 0.28 0.74 0.30 -0.55 8.60 9.37 3kguA1 GLU 42 HA 0.22 0.18 0.90 -0.75 4.29 4.84 3kguA1 GLU 42 HB2 0.15 0.04 0.11 -0.04 2.09 2.34 3kguA1 GLU 42 HB3 0.13 0.08 0.05 -0.04 1.99 2.21 3kguA1 GLU 42 HG2 0.08 0.01 -0.17 -0.04 2.34 2.21 3kguA1 GLU 42 HG3 0.04 -0.01 -0.04 -0.04 2.34 2.30 3kguA1 PRO 43 HA -0.09 0.04 0.56 -0.51 4.44 4.43 3kguA1 PRO 43 HB2 0.05 0.04 0.05 -0.04 2.28 2.38 3kguA1 PRO 43 HB3 -0.01 0.01 0.04 -0.04 2.02 2.03 3kguA1 PRO 43 HG2 0.11 0.03 0.08 -0.04 2.03 2.21 3kguA1 PRO 43 HG3 0.24 0.03 0.06 -0.04 2.03 2.32 3kguA1 PRO 43 HD2 0.14 0.09 0.22 -0.04 3.68 4.10 3kguA1 PRO 43 HD3 0.24 0.21 0.23 -0.04 3.65 4.29 3kguA1 PHE 44 H -0.04 0.59 0.47 -0.55 8.34 8.82 3kguA1 PHE 44 HA 0.04 0.16 0.86 -0.75 4.62 4.93 3kguA1 PHE 44 HB2 0.14 -0.03 -0.17 -0.04 3.15 3.05 3kguA1 PHE 44 HB3 0.07 -0.03 -0.23 -0.04 3.06 2.82 3kguA1 PHE 44 HD2 0.11 -0.01 -0.14 -0.04 7.28 7.20 3kguA1 PHE 44 HE2 0.09 0.02 -0.14 -0.04 7.38 7.31 3kguA1 PHE 44 HZ 0.26 -0.09 -0.27 -0.04 7.32 7.18 3kguA1 ALA 45 H -0.01 0.40 0.37 -0.55 8.40 8.61 3kguA1 ALA 45 HA -0.17 0.13 0.60 -0.75 4.34 4.14 3kguA1 ALA 45 HB3 -0.18 0.03 -0.01 -0.04 1.41 1.21 3kguA1 SER 46 H -0.14 0.34 0.27 -0.55 8.46 8.39 3kguA1 SER 46 HA -0.21 0.16 0.63 -0.75 4.49 4.32 3kguA1 SER 46 HB2 -0.57 0.05 0.26 -0.04 3.95 3.65 3kguA1 SER 46 HB3 -0.29 -0.03 0.15 -0.04 3.93 3.72 3kguA1 GLY 47 H -0.24 0.56 0.41 -0.55 8.43 8.61 3kguA1 GLY 47 HA2 -0.11 0.07 0.42 -0.51 4.01 3.88 3kguA1 GLY 47 HA3 -0.10 0.08 0.41 -0.51 4.01 3.88 3kguA1 LYS 48 H -0.07 0.24 0.18 -0.55 8.42 8.22 3kguA1 LYS 48 HA -0.07 0.31 0.78 -0.75 4.32 4.59 3kguA1 LYS 48 HB2 -0.04 -0.01 0.01 -0.04 1.87 1.79 3kguA1 LYS 48 HB3 -0.04 -0.03 -0.11 -0.04 1.79 1.57 3kguA1 LYS 48 HG2 -0.06 -0.08 -0.28 -0.04 1.46 1.00 3kguA1 LYS 48 HG3 -0.03 0.02 -0.07 -0.04 1.46 1.34 3kguA1 LYS 48 HD2 -0.02 0.01 -0.20 -0.04 1.69 1.44 3kguA1 LYS 48 HD3 -0.04 -0.02 -0.24 -0.04 1.68 1.34 3kguA1 LYS 48 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.84 3kguA1 LYS 48 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 3kguA1 THR 49 H -0.07 0.35 0.15 -0.55 8.28 8.16 3kguA1 THR 49 HA -0.06 0.17 0.32 -0.75 4.39 4.07 3kguA1 THR 49 HB -0.07 -0.08 -0.16 -0.04 4.32 3.97 3kguA1 THR 49 HG23 -0.10 0.04 -0.13 -0.04 1.22 0.98 3kguA1 SER 50 H -0.02 0.55 0.27 -0.55 8.46 8.71 3kguA1 SER 50 HA -0.01 0.19 0.59 -0.75 4.49 4.51 3kguA1 SER 50 HB2 0.00 -0.05 0.26 -0.04 3.95 4.13 3kguA1 SER 50 HB3 0.02 0.18 0.23 -0.04 3.93 4.32 3kguA1 GLU 51 H -0.00 0.21 0.19 -0.55 8.60 8.45 3kguA1 GLU 51 HA -0.00 0.12 0.47 -0.75 4.29 4.13 3kguA1 GLU 51 HB2 -0.00 -0.03 0.15 -0.04 2.09 2.17 3kguA1 GLU 51 HB3 -0.00 0.08 0.01 -0.04 1.99 2.03 3kguA1 GLU 51 HG2 -0.00 0.05 0.08 -0.04 2.34 2.42 3kguA1 GLU 51 HG3 -0.00 -0.03 0.09 -0.04 2.34 2.36 3kguA1 SER 52 H 0.00 0.01 -0.21 -0.55 8.46 7.71 3kguA1 SER 52 HA -0.00 0.24 0.66 -0.75 4.49 4.63 3kguA1 SER 52 HB2 0.01 0.07 0.12 -0.04 3.95 4.11 3kguA1 SER 52 HB3 0.01 0.04 0.05 -0.04 3.93 3.99 3kguA1 GLY 53 H -0.02 0.42 -0.54 -0.55 8.43 7.75 3kguA1 GLY 53 HA2 -0.06 0.22 0.20 -0.51 4.01 3.85 3kguA1 GLY 53 HA3 -0.05 0.11 0.59 -0.51 4.01 4.14 3kguA1 GLU 54 H -0.01 -0.08 -0.21 -0.55 8.60 7.76 3kguA1 GLU 54 HA -0.10 0.37 1.03 -0.75 4.29 4.85 3kguA1 GLU 54 HB2 0.11 -0.10 -0.00 -0.04 2.09 2.06 3kguA1 GLU 54 HB3 -0.16 0.04 -0.05 -0.04 1.99 1.78 3kguA1 GLU 54 HG2 -0.05 0.03 -0.13 -0.04 2.34 2.16 3kguA1 GLU 54 HG3 0.00 0.09 -0.30 -0.04 2.34 2.09 3kguA1 LEU 55 H -0.20 0.68 0.31 -0.55 8.37 8.62 3kguA1 LEU 55 HA -0.04 0.14 0.87 -0.75 4.35 4.57 3kguA1 LEU 55 HB2 -0.08 0.00 -0.22 -0.04 1.64 1.29 3kguA1 LEU 55 HB3 -0.11 -0.04 0.13 -0.04 1.64 1.58 3kguA1 LEU 55 HG -0.09 -0.04 -0.27 -0.04 1.64 1.20 3kguA1 LEU 55 HD13 -0.06 0.07 -0.05 -0.04 0.93 0.85 3kguA1 LEU 55 HD23 -0.09 -0.01 -0.28 -0.04 0.89 0.46 3kguA1 HIS 56 H 0.08 0.20 0.11 -0.55 8.41 8.25 3kguA1 HIS 56 HA -0.04 0.19 0.90 -0.75 4.63 4.93 3kguA1 HIS 56 HB2 -0.03 0.01 0.04 -0.04 3.26 3.23 3kguA1 HIS 56 HB3 -0.03 0.04 0.09 -0.04 3.20 3.26 3kguA1 HIS 56 HD2 -0.03 -0.03 -0.17 -0.04 6.97 6.70 3kguA1 HIS 56 HE1 -0.02 0.04 -0.07 -0.04 7.75 7.65 3kguA1 GLY 57 H 0.05 0.19 0.19 -0.55 8.43 8.31 3kguA1 GLY 57 HA2 -0.00 0.07 0.35 -0.51 4.01 3.92 3kguA1 GLY 57 HA3 0.00 0.09 0.38 -0.51 4.01 3.98 3kguA1 LEU 58 H -0.05 0.12 -0.18 -0.55 8.37 7.71 3kguA1 LEU 58 HA -0.08 0.12 0.39 -0.75 4.35 4.02 3kguA1 LEU 58 HB2 -0.09 0.04 -0.02 -0.04 1.64 1.53 3kguA1 LEU 58 HB3 -0.05 -0.02 -0.16 -0.04 1.64 1.36 3kguA1 LEU 58 HG -0.08 0.01 -0.26 -0.04 1.64 1.27 3kguA1 LEU 58 HD13 -0.07 -0.00 -0.23 -0.04 0.93 0.59 3kguA1 LEU 58 HD23 -0.09 0.01 -0.29 -0.04 0.89 0.48 3kguA1 THR 59 H -0.07 0.08 -0.11 -0.55 8.28 7.64 3kguA1 THR 59 HA -0.09 0.21 0.62 -0.75 4.39 4.38 3kguA1 THR 59 HB 0.02 0.10 -0.32 -0.04 4.32 4.08 3kguA1 THR 59 HG23 -0.20 -0.01 -0.19 -0.04 1.22 0.78 3kguA1 THR 60 H 0.07 0.18 0.17 -0.55 8.28 8.15 3kguA1 THR 60 HA 0.04 0.26 0.93 -0.75 4.39 4.86 3kguA1 THR 60 HB 0.04 -0.03 0.17 -0.04 4.32 4.46 3kguA1 THR 60 HG23 0.00 0.05 -0.13 -0.04 1.22 1.10 3kguA1 GLU 61 H 0.07 0.20 0.16 -0.55 8.60 8.49 3kguA1 GLU 61 HA 0.17 0.16 0.44 -0.75 4.29 4.30 3kguA1 GLU 61 HB2 0.06 -0.04 0.11 -0.04 2.09 2.18 3kguA1 GLU 61 HB3 0.08 0.08 0.02 -0.04 1.99 2.13 3kguA1 GLU 61 HG2 0.10 0.06 0.03 -0.04 2.34 2.49 3kguA1 GLU 61 HG3 0.07 -0.05 0.09 -0.04 2.34 2.40 3kguA1 GLU 62 H 0.08 0.01 -0.17 -0.55 8.60 7.97 3kguA1 GLU 62 HA 0.07 0.14 0.42 -0.75 4.29 4.16 3kguA1 GLU 62 HB2 0.06 -0.07 0.04 -0.04 2.09 2.08 3kguA1 GLU 62 HB3 0.05 0.06 -0.03 -0.04 1.99 2.04 3kguA1 GLU 62 HG2 0.03 0.04 0.01 -0.04 2.34 2.38 3kguA1 GLU 62 HG3 0.04 0.05 0.01 -0.04 2.34 2.40 3kguA1 GLU 63 H 0.13 -0.03 -0.26 -0.55 8.60 7.90 3kguA1 GLU 63 HA 0.16 0.13 0.43 -0.75 4.29 4.25 3kguA1 GLU 63 HB2 0.07 -0.04 0.07 -0.04 2.09 2.15 3kguA1 GLU 63 HB3 0.15 -0.15 0.12 -0.04 1.99 2.07 3kguA1 GLU 63 HG2 0.35 0.03 -0.11 -0.04 2.34 2.57 3kguA1 GLU 63 HG3 0.10 0.02 0.06 -0.04 2.34 2.48 3kguA1 PHE 64 H 0.33 0.38 -0.17 -0.55 8.34 8.33 3kguA1 PHE 64 HA 0.21 0.07 0.38 -0.75 4.62 4.52 3kguA1 PHE 64 HB2 0.15 -0.11 0.01 -0.04 3.15 3.16 3kguA1 PHE 64 HB3 0.08 0.01 0.13 -0.04 3.06 3.24 3kguA1 PHE 64 HD2 -0.22 0.01 -0.06 -0.04 7.28 6.96 3kguA1 PHE 64 HE2 -0.88 0.01 -0.09 -0.04 7.38 6.37 3kguA1 PHE 64 HZ -0.49 -0.06 -0.11 -0.04 7.32 6.62 3kguA1 VAL 65 H 0.16 0.38 0.07 -0.55 8.24 8.30 3kguA1 VAL 65 HA -0.02 0.07 0.38 -0.75 4.13 3.81 3kguA1 VAL 65 HB 0.00 -0.10 0.14 -0.04 2.12 2.13 3kguA1 VAL 65 HG13 0.07 0.01 -0.04 -0.04 0.97 0.97 3kguA1 VAL 65 HG23 0.06 0.07 -0.02 -0.04 0.95 1.02 3kguA1 GLU 66 H -0.04 0.05 0.11 -0.55 8.60 8.17 3kguA1 GLU 66 HA -0.09 0.23 0.47 -0.75 4.29 4.15 3kguA1 GLU 66 HB2 -0.04 -0.06 0.08 -0.04 2.09 2.03 3kguA1 GLU 66 HB3 -0.04 -0.03 -0.05 -0.04 1.99 1.83 3kguA1 GLU 66 HG2 -0.02 0.09 -0.23 -0.04 2.34 2.14 3kguA1 GLU 66 HG3 -0.02 -0.05 0.06 -0.04 2.34 2.29 3kguA1 GLY 67 H -0.05 0.35 0.33 -0.55 8.43 8.52 3kguA1 GLY 67 HA2 -0.15 0.01 0.27 -0.51 4.01 3.62 3kguA1 GLY 67 HA3 -0.30 0.17 0.57 -0.51 4.01 3.95 3kguA1 ILE 68 H -0.28 0.22 0.21 -0.55 8.25 7.85 3kguA1 ILE 68 HA -0.12 0.22 1.00 -0.75 4.18 4.53 3kguA1 ILE 68 HB -0.19 -0.03 0.15 -0.04 1.89 1.77 3kguA1 ILE 68 HG12 -0.04 -0.01 -0.08 -0.04 1.49 1.33 3kguA1 ILE 68 HG13 -0.11 -0.08 -0.13 -0.04 1.21 0.86 3kguA1 ILE 68 HG23 0.14 -0.00 -0.18 -0.04 0.93 0.85 3kguA1 ILE 68 HD13 -0.09 0.01 -0.04 -0.04 0.88 0.73 3kguA1 TYR 69 H -0.24 0.70 0.39 -0.55 8.29 8.59 3kguA1 TYR 69 HA 0.04 0.29 1.10 -0.75 4.56 5.24 3kguA1 TYR 69 HB2 -1.08 -0.02 0.04 -0.04 3.06 1.96 3kguA1 TYR 69 HB3 -0.29 -0.01 -0.01 -0.04 2.98 2.62 3kguA1 TYR 69 HD2 -0.42 0.02 -0.17 -0.04 7.15 6.54 3kguA1 TYR 69 HE2 -1.07 0.06 -0.19 -0.04 6.85 5.61 3kguA1 LYS 70 H 0.03 0.71 0.35 -0.55 8.42 8.96 3kguA1 LYS 70 HA -0.10 0.32 0.98 -0.75 4.32 4.76 3kguA1 LYS 70 HB2 -1.38 0.01 -0.11 -0.04 1.87 0.35 3kguA1 LYS 70 HB3 -0.76 -0.07 0.08 -0.04 1.79 1.00 3kguA1 LYS 70 HG2 -0.28 -0.03 -0.34 -0.04 1.46 0.76 3kguA1 LYS 70 HG3 -0.32 0.02 -0.16 -0.04 1.46 0.96 3kguA1 LYS 70 HD2 -0.53 -0.01 -0.14 -0.04 1.69 0.96 3kguA1 LYS 70 HD3 -1.47 0.01 -0.13 -0.04 1.68 0.06 3kguA1 LYS 70 HE2 -1.33 -0.03 -0.12 -0.04 2.99 1.46 3kguA1 LYS 70 HE3 -0.70 -0.01 -0.15 -0.04 2.99 2.09 3kguA1 VAL 71 H 0.08 0.72 0.30 -0.55 8.24 8.79 3kguA1 VAL 71 HA 0.06 0.25 1.03 -0.75 4.13 4.71 3kguA1 VAL 71 HB 0.10 -0.05 0.14 -0.04 2.12 2.28 3kguA1 VAL 71 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 3kguA1 VAL 71 HG23 0.18 0.01 -0.15 -0.04 0.95 0.95 3kguA1 GLU 72 H 0.05 0.82 0.29 -0.55 8.60 9.22 3kguA1 GLU 72 HA -0.10 0.20 1.00 -0.75 4.29 4.63 3kguA1 GLU 72 HB2 -0.17 -0.02 -0.09 -0.04 2.09 1.77 3kguA1 GLU 72 HB3 0.09 0.03 0.16 -0.04 1.99 2.23 3kguA1 GLU 72 HG2 -0.21 -0.02 -0.32 -0.04 2.34 1.75 3kguA1 GLU 72 HG3 -0.86 -0.02 -0.14 -0.04 2.34 1.28 3kguA1 ILE 73 H -0.05 0.83 0.36 -0.55 8.25 8.84 3kguA1 ILE 73 HA -0.02 0.25 0.89 -0.75 4.18 4.54 3kguA1 ILE 73 HB -0.09 -0.09 0.18 -0.04 1.89 1.84 3kguA1 ILE 73 HG12 -0.06 0.03 -0.18 -0.04 1.49 1.24 3kguA1 ILE 73 HG13 -0.04 0.02 -0.23 -0.04 1.21 0.92 3kguA1 ILE 73 HG23 -0.10 -0.00 -0.20 -0.04 0.93 0.59 3kguA1 ILE 73 HD13 -0.06 -0.01 -0.14 -0.04 0.88 0.63 3kguA1 ASP 74 H 0.01 0.83 0.27 -0.55 8.40 8.97 3kguA1 ASP 74 HA 0.07 0.10 0.57 -0.75 4.63 4.62 3kguA1 ASP 74 HB2 0.09 0.07 0.10 -0.04 2.71 2.93 3kguA1 ASP 74 HB3 0.05 -0.04 0.31 -0.04 2.70 2.97 3kguA1 THR 75 H 0.05 0.38 0.26 -0.55 8.28 8.42 3kguA1 THR 75 HA -0.03 0.06 0.36 -0.75 4.39 4.03 3kguA1 THR 75 HB 0.24 0.03 -0.06 -0.04 4.32 4.49 3kguA1 THR 75 HG23 -0.09 0.03 -0.09 -0.04 1.22 1.03 3kguA1 LYS 76 H 0.12 0.22 -0.16 -0.55 8.42 8.05 3kguA1 LYS 76 HA 0.24 0.10 0.38 -0.75 4.32 4.29 3kguA1 LYS 76 HB2 0.08 0.18 0.16 -0.04 1.87 2.25 3kguA1 LYS 76 HB3 0.08 -0.06 0.13 -0.04 1.79 1.89 3kguA1 LYS 76 HG2 0.07 -0.05 -0.13 -0.04 1.46 1.31 3kguA1 LYS 76 HG3 0.07 0.07 0.02 -0.04 1.46 1.58 3kguA1 LYS 76 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 3kguA1 LYS 76 HD3 0.03 -0.04 0.01 -0.04 1.68 1.63 3kguA1 LYS 76 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 3kguA1 LYS 76 HE3 -0.01 0.08 -0.05 -0.04 2.99 2.97 3kguA1 SER 77 H 0.08 0.11 -0.14 -0.55 8.46 7.96 3kguA1 SER 77 HA 0.06 0.08 0.40 -0.75 4.49 4.27 3kguA1 SER 77 HB2 0.05 0.03 0.11 -0.04 3.95 4.11 3kguA1 SER 77 HB3 0.04 0.04 0.03 -0.04 3.93 4.00 3kguA1 TYR 78 H 0.10 0.23 -0.29 -0.55 8.29 7.78 3kguA1 TYR 78 HA -0.12 0.08 0.44 -0.75 4.56 4.20 3kguA1 TYR 78 HB2 -0.21 -0.02 0.05 -0.04 3.06 2.85 3kguA1 TYR 78 HB3 -0.40 0.11 0.12 -0.04 2.98 2.77 3kguA1 TYR 78 HD2 -0.96 0.06 -0.14 -0.04 7.15 6.06 3kguA1 TYR 78 HE2 -0.69 -0.03 -0.05 -0.04 6.85 6.04 3kguA1 TRP 79 H 0.12 0.54 -0.04 -0.55 7.97 8.04 3kguA1 TRP 79 HA -0.09 -0.01 0.39 -0.75 4.62 4.14 3kguA1 TRP 79 HB2 0.06 0.13 0.14 -0.04 3.23 3.52 3kguA1 TRP 79 HB3 0.05 -0.04 -0.04 -0.04 3.23 3.17 3kguA1 TRP 79 HD1 0.12 0.05 -0.15 -0.04 7.22 7.20 3kguA1 TRP 79 HE1 0.14 -0.01 -0.19 -0.04 10.20 10.09 3kguA1 TRP 79 HE3 0.02 0.04 -0.01 -0.04 7.59 7.61 3kguA1 TRP 79 HZ2 0.14 -0.05 -0.68 -0.04 7.44 6.81 3kguA1 TRP 79 HZ3 0.09 0.03 -0.03 -0.04 7.13 7.18 3kguA1 TRP 79 HH2 0.15 -0.14 0.01 -0.04 7.19 7.16 3kguA1 LYS 80 H 0.15 0.48 -0.13 -0.55 8.42 8.37 3kguA1 LYS 80 HA 0.10 0.16 0.40 -0.75 4.32 4.22 3kguA1 LYS 80 HB2 0.06 0.03 0.14 -0.04 1.87 2.07 3kguA1 LYS 80 HB3 0.04 -0.05 0.00 -0.04 1.79 1.74 3kguA1 LYS 80 HG2 0.12 0.07 0.12 -0.04 1.46 1.72 3kguA1 LYS 80 HG3 0.07 -0.08 -0.03 -0.04 1.46 1.38 3kguA1 LYS 80 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 3kguA1 LYS 80 HD3 0.05 -0.04 0.02 -0.04 1.68 1.67 3kguA1 LYS 80 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.93 3kguA1 LYS 80 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 3kguA1 ALA 81 H -0.03 0.47 -0.15 -0.55 8.40 8.15 3kguA1 ALA 81 HA -0.02 0.04 0.54 -0.75 4.34 4.15 3kguA1 ALA 81 HB3 -0.07 0.02 0.12 -0.04 1.41 1.43 3kguA1 LEU 82 H -0.06 0.29 -0.43 -0.55 8.37 7.62 3kguA1 LEU 82 HA -0.04 0.15 0.83 -0.75 4.35 4.53 3kguA1 LEU 82 HB2 0.06 0.07 0.10 -0.04 1.64 1.83 3kguA1 LEU 82 HB3 0.02 -0.06 0.15 -0.04 1.64 1.71 3kguA1 LEU 82 HG -0.54 0.19 -0.01 -0.04 1.64 1.25 3kguA1 LEU 82 HD13 -0.39 -0.04 -0.03 -0.04 0.93 0.43 3kguA1 LEU 82 HD23 -0.17 0.00 -0.04 -0.04 0.89 0.64 3kguA1 GLY 83 H 0.04 0.35 -0.34 -0.55 8.43 7.93 3kguA1 GLY 83 HA2 0.04 0.04 0.26 -0.51 4.01 3.84 3kguA1 GLY 83 HA3 0.04 0.05 0.44 -0.51 4.01 4.03 3kguA1 ILE 84 H 0.13 0.55 -0.02 -0.55 8.25 8.37 3kguA1 ILE 84 HA 0.06 0.13 0.82 -0.75 4.18 4.43 3kguA1 ILE 84 HB 0.29 0.04 0.02 -0.04 1.89 2.19 3kguA1 ILE 84 HG12 0.03 -0.02 -0.07 -0.04 1.49 1.40 3kguA1 ILE 84 HG13 0.10 0.09 -0.41 -0.04 1.21 0.94 3kguA1 ILE 84 HG23 -0.13 -0.04 -0.22 -0.04 0.93 0.50 3kguA1 ILE 84 HD13 0.18 -0.02 -0.06 -0.04 0.88 0.95 3kguA1 SER 85 H 0.05 0.16 0.07 -0.55 8.46 8.20 3kguA1 SER 85 HA 0.06 0.00 0.79 -0.75 4.49 4.59 3kguA1 SER 85 HB2 0.05 0.00 0.17 -0.04 3.95 4.13 3kguA1 SER 85 HB3 0.03 0.00 0.03 -0.04 3.93 3.95 3kguA1 PRO 86 HA -0.21 0.08 0.41 -0.51 4.44 4.20 3kguA1 PRO 86 HB2 0.01 0.00 0.05 -0.04 2.28 2.30 3kguA1 PRO 86 HB3 -0.23 -0.07 0.03 -0.04 2.02 1.72 3kguA1 PRO 86 HG2 0.10 0.13 -0.07 -0.04 2.03 2.14 3kguA1 PRO 86 HG3 0.33 0.02 0.06 -0.04 2.03 2.40 3kguA1 PRO 86 HD2 0.05 0.08 0.13 -0.04 3.68 3.90 3kguA1 PRO 86 HD3 0.14 0.37 0.16 -0.04 3.65 4.28 3kguA1 PHE 87 H -0.42 0.50 0.29 -0.55 8.34 8.16 3kguA1 PHE 87 HA -0.47 0.12 0.58 -0.75 4.62 4.10 3kguA1 PHE 87 HB2 -1.58 -0.02 0.16 -0.04 3.15 1.68 3kguA1 PHE 87 HB3 -0.71 -0.05 0.19 -0.04 3.06 2.46 3kguA1 PHE 87 HD2 -0.77 -0.01 -0.05 -0.04 7.28 6.41 3kguA1 PHE 87 HE2 -0.12 -0.01 -0.00 -0.04 7.38 7.20 3kguA1 PHE 87 HZ -0.07 -0.01 0.01 -0.04 7.32 7.20 3kguA1 HIS 88 H 0.12 0.09 0.02 -0.55 8.41 8.09 3kguA1 HIS 88 HA -0.20 0.12 0.45 -0.75 4.63 4.26 3kguA1 HIS 88 HB2 0.09 -0.04 -0.07 -0.04 3.26 3.21 3kguA1 HIS 88 HB3 0.02 0.07 0.08 -0.04 3.20 3.33 3kguA1 HIS 88 HD2 0.28 0.01 0.02 -0.04 6.97 7.24 3kguA1 HIS 88 HE1 0.15 0.13 -0.52 -0.04 7.75 7.46 3kguA1 GLU 89 H -0.14 0.14 0.19 -0.55 8.60 8.24 3kguA1 GLU 89 HA -0.04 0.15 0.60 -0.75 4.29 4.24 3kguA1 GLU 89 HB2 -0.33 -0.02 0.11 -0.04 2.09 1.81 3kguA1 GLU 89 HB3 -0.07 -0.01 0.02 -0.04 1.99 1.89 3kguA1 GLU 89 HG2 -0.17 0.03 0.06 -0.04 2.34 2.22 3kguA1 GLU 89 HG3 -0.11 0.01 0.03 -0.04 2.34 2.23 3kguA1 HIS 90 H -0.24 0.29 0.08 -0.55 8.41 7.99 3kguA1 HIS 90 HA -0.02 -0.14 0.53 -0.75 4.63 4.24 3kguA1 HIS 90 HB2 -0.04 0.14 0.03 -0.04 3.26 3.35 3kguA1 HIS 90 HB3 -0.01 0.10 -0.07 -0.04 3.20 3.17 3kguA1 HIS 90 HD2 -0.03 0.05 -0.23 -0.04 6.97 6.72 3kguA1 HIS 90 HE1 -0.04 0.02 -0.11 -0.04 7.75 7.58 3kguA1 ALA 91 H -0.04 0.52 0.32 -0.55 8.40 8.65 3kguA1 ALA 91 HA -0.52 0.17 0.83 -0.75 4.34 4.07 3kguA1 ALA 91 HB3 -0.60 0.01 0.06 -0.04 1.41 0.83 3kguA1 GLU 92 H 0.08 0.23 0.10 -0.55 8.60 8.46 3kguA1 GLU 92 HA -0.03 0.29 0.97 -0.75 4.29 4.77 3kguA1 GLU 92 HB2 0.11 -0.04 -0.12 -0.04 2.09 2.00 3kguA1 GLU 92 HB3 0.14 -0.00 0.07 -0.04 1.99 2.15 3kguA1 GLU 92 HG2 -0.02 -0.01 -0.32 -0.04 2.34 1.96 3kguA1 GLU 92 HG3 -0.15 0.02 -0.15 -0.04 2.34 2.02 3kguA1 VAL 93 H 0.03 0.69 0.30 -0.55 8.24 8.71 3kguA1 VAL 93 HA 0.11 0.16 0.92 -0.75 4.13 4.57 3kguA1 VAL 93 HB 0.11 -0.04 0.13 -0.04 2.12 2.28 3kguA1 VAL 93 HG13 0.11 0.01 -0.17 -0.04 0.97 0.87 3kguA1 VAL 93 HG23 0.05 0.01 -0.20 -0.04 0.95 0.76 3kguA1 VAL 94 H 0.16 0.23 0.12 -0.55 8.24 8.20 3kguA1 VAL 94 HA 0.13 0.38 1.15 -0.75 4.13 5.03 3kguA1 VAL 94 HB 0.14 -0.02 0.09 -0.04 2.12 2.28 3kguA1 VAL 94 HG13 0.27 0.02 -0.14 -0.04 0.97 1.07 3kguA1 VAL 94 HG23 -0.01 -0.02 -0.21 -0.04 0.95 0.67 3kguA1 PHE 95 H -0.05 0.61 0.33 -0.55 8.34 8.68 3kguA1 PHE 95 HA 0.08 0.11 0.81 -0.75 4.62 4.86 3kguA1 PHE 95 HB2 0.05 0.07 0.01 -0.04 3.15 3.24 3kguA1 PHE 95 HB3 0.06 0.02 -0.30 -0.04 3.06 2.80 3kguA1 PHE 95 HD2 -0.04 0.06 -0.43 -0.04 7.28 6.84 3kguA1 PHE 95 HE2 -0.33 -0.01 -0.18 -0.04 7.38 6.82 3kguA1 PHE 95 HZ -0.16 0.01 -0.15 -0.04 7.32 6.97 3kguA1 THR 96 H 0.17 0.15 0.18 -0.55 8.28 8.23 3kguA1 THR 96 HA -0.02 0.24 0.97 -0.75 4.39 4.83 3kguA1 THR 96 HB 0.09 -0.03 0.14 -0.04 4.32 4.48 3kguA1 THR 96 HG23 0.02 -0.00 -0.10 -0.04 1.22 1.09 3kguA1 ALA 97 H -0.01 0.68 0.37 -0.55 8.40 8.89 3kguA1 ALA 97 HA 0.12 0.12 0.95 -0.75 4.34 4.77 3kguA1 ALA 97 HB3 -0.33 0.03 -0.05 -0.04 1.41 1.03 3kguA1 ASN 98 H 0.30 0.16 0.10 -0.55 8.53 8.55 3kguA1 ASN 98 HA 0.11 0.27 0.26 -0.75 4.76 4.65 3kguA1 ASN 98 HB2 -0.11 0.11 -0.31 -0.04 2.88 2.53 3kguA1 ASN 98 HB3 -0.02 -0.05 -0.07 -0.04 2.79 2.61 3kguA1 ASN 98 HD21 -1.53 -0.01 -0.16 -0.04 7.03 5.30 3kguA1 ASN 98 HD22 -0.66 0.19 -0.59 -0.04 7.74 6.65 3kguA1 ASP 99 H 0.08 0.07 -0.35 -0.55 8.40 7.65 3kguA1 ASP 99 HA 0.01 0.14 0.34 -0.75 4.63 4.36 3kguA1 ASP 99 HB2 0.02 0.02 0.06 -0.04 2.71 2.76 3kguA1 ASP 99 HB3 0.03 0.01 -0.07 -0.04 2.70 2.63 3kguA1 SER 100 H 0.05 0.06 -0.24 -0.55 8.46 7.78 3kguA1 SER 100 HA 0.02 0.21 0.80 -0.75 4.49 4.77 3kguA1 SER 100 HB2 0.03 0.01 0.03 -0.04 3.95 3.97 3kguA1 SER 100 HB3 0.02 0.01 0.16 -0.04 3.93 4.08 3kguA1 GLY 101 H 0.03 0.35 -0.39 -0.55 8.43 7.87 3kguA1 GLY 101 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 3kguA1 GLY 101 HA3 0.02 0.19 0.76 -0.51 4.01 4.47 3kguA1 PRO 102 HA 0.08 0.02 0.45 -0.51 4.44 4.48 3kguA1 PRO 102 HB2 0.05 -0.02 0.05 -0.04 2.28 2.32 3kguA1 PRO 102 HB3 0.08 0.07 0.10 -0.04 2.02 2.23 3kguA1 PRO 102 HG2 0.04 0.01 0.09 -0.04 2.03 2.13 3kguA1 PRO 102 HG3 0.04 0.07 0.10 -0.04 2.03 2.21 3kguA1 PRO 102 HD2 0.03 0.11 0.18 -0.04 3.68 3.96 3kguA1 PRO 102 HD3 0.02 0.09 0.22 -0.04 3.65 3.95 3kguA1 ARG 103 H 0.18 0.18 0.27 -0.55 8.46 8.53 3kguA1 ARG 103 HA -0.04 0.16 0.80 -0.75 4.34 4.50 3kguA1 ARG 103 HB2 -0.39 -0.11 -0.01 -0.04 1.90 1.34 3kguA1 ARG 103 HB3 -0.38 0.05 0.09 -0.04 1.80 1.52 3kguA1 ARG 103 HG2 0.01 0.17 -0.45 -0.04 1.67 1.35 3kguA1 ARG 103 HG3 -0.06 -0.10 -0.12 -0.04 1.67 1.35 3kguA1 ARG 103 HD2 -0.10 -0.03 -0.20 -0.04 3.22 2.85 3kguA1 ARG 103 HD3 -0.04 0.10 -0.02 -0.04 3.22 3.21 3kguA1 ARG 104 H -0.15 0.57 0.30 -0.55 8.46 8.62 3kguA1 ARG 104 HA 0.06 0.25 1.02 -0.75 4.34 4.92 3kguA1 ARG 104 HB2 -0.06 -0.11 0.08 -0.04 1.90 1.77 3kguA1 ARG 104 HB3 -0.01 0.10 -0.04 -0.04 1.80 1.81 3kguA1 ARG 104 HG2 -0.00 -0.07 -0.18 -0.04 1.67 1.38 3kguA1 ARG 104 HG3 0.00 -0.02 -0.11 -0.04 1.67 1.50 3kguA1 ARG 104 HD2 0.03 0.29 -0.34 -0.04 3.22 3.16 3kguA1 ARG 104 HD3 0.08 0.08 -0.13 -0.04 3.22 3.21 3kguA1 TYR 105 H 0.19 0.82 0.30 -0.55 8.29 9.04 3kguA1 TYR 105 HA -0.03 0.23 1.06 -0.75 4.56 5.06 3kguA1 TYR 105 HB2 -0.01 0.02 0.19 -0.04 3.06 3.22 3kguA1 TYR 105 HB3 -0.13 -0.05 -0.07 -0.04 2.98 2.69 3kguA1 TYR 105 HD2 0.10 0.13 -0.06 -0.04 7.15 7.28 3kguA1 TYR 105 HE2 0.15 0.02 -0.03 -0.04 6.85 6.95 3kguA1 THR 106 H -0.01 0.72 0.36 -0.55 8.28 8.80 3kguA1 THR 106 HA -0.04 0.25 0.99 -0.75 4.39 4.84 3kguA1 THR 106 HB -0.03 -0.04 0.18 -0.04 4.32 4.39 3kguA1 THR 106 HG23 -0.05 -0.02 -0.23 -0.04 1.22 0.88 3kguA1 ILE 107 H -0.06 0.76 0.31 -0.55 8.25 8.71 3kguA1 ILE 107 HA -0.07 0.22 1.02 -0.75 4.18 4.59 3kguA1 ILE 107 HB -0.06 -0.03 0.19 -0.04 1.89 1.95 3kguA1 ILE 107 HG12 -0.09 0.04 -0.15 -0.04 1.49 1.25 3kguA1 ILE 107 HG13 -0.08 -0.02 -0.10 -0.04 1.21 0.98 3kguA1 ILE 107 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 3kguA1 ILE 107 HD13 -0.40 0.02 -0.17 -0.04 0.88 0.29 3kguA1 ALA 108 H -0.03 0.63 0.33 -0.55 8.40 8.77 3kguA1 ALA 108 HA -0.04 0.36 1.08 -0.75 4.34 4.98 3kguA1 ALA 108 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.32 3kguA1 ALA 109 H -0.03 0.68 0.47 -0.55 8.40 8.97 3kguA1 ALA 109 HA 0.04 0.30 1.08 -0.75 4.34 5.01 3kguA1 ALA 109 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.37 3kguA1 LEU 110 H 0.08 0.58 0.32 -0.55 8.37 8.81 3kguA1 LEU 110 HA 0.04 0.13 0.96 -0.75 4.35 4.72 3kguA1 LEU 110 HB2 0.04 0.03 -0.05 -0.04 1.64 1.62 3kguA1 LEU 110 HB3 0.07 -0.09 0.14 -0.04 1.64 1.72 3kguA1 LEU 110 HG 0.09 0.00 -0.30 -0.04 1.64 1.40 3kguA1 LEU 110 HD13 0.05 0.01 -0.15 -0.04 0.93 0.80 3kguA1 LEU 110 HD23 0.05 0.01 -0.09 -0.04 0.89 0.81 3kguA1 LEU 111 H 0.11 0.52 0.32 -0.55 8.37 8.78 3kguA1 LEU 111 HA 0.29 0.19 0.85 -0.75 4.35 4.92 3kguA1 LEU 111 HB2 0.15 -0.06 0.17 -0.04 1.64 1.86 3kguA1 LEU 111 HB3 0.51 0.07 -0.01 -0.04 1.64 2.16 3kguA1 LEU 111 HG -0.07 0.07 -0.06 -0.04 1.64 1.53 3kguA1 LEU 111 HD13 -0.36 -0.01 -0.10 -0.04 0.93 0.42 3kguA1 LEU 111 HD23 0.03 -0.00 -0.21 -0.04 0.89 0.67 3kguA1 SER 112 H 0.32 0.81 0.47 -0.55 8.46 9.52 3kguA1 SER 112 HA 0.22 0.10 0.66 -0.75 4.49 4.72 3kguA1 SER 112 HB2 0.10 -0.02 0.05 -0.04 3.95 4.03 3kguA1 SER 112 HB3 0.02 0.02 0.11 -0.04 3.93 4.03 3kguA1 PRO 113 HA -1.23 0.08 0.36 -0.51 4.44 3.13 3kguA1 PRO 113 HB2 -0.07 0.04 0.06 -0.04 2.28 2.27 3kguA1 PRO 113 HB3 -0.38 0.07 -0.00 -0.04 2.02 1.67 3kguA1 PRO 113 HG2 -0.36 0.10 0.06 -0.04 2.03 1.78 3kguA1 PRO 113 HG3 -1.32 0.06 0.03 -0.04 2.03 0.76 3kguA1 PRO 113 HD2 -0.24 0.13 0.19 -0.04 3.68 3.72 3kguA1 PRO 113 HD3 -0.68 0.09 0.17 -0.04 3.65 3.19 3kguA1 TYR 114 H 0.09 0.11 -0.19 -0.55 8.29 7.75 3kguA1 TYR 114 HA 0.08 0.12 0.99 -0.75 4.56 4.99 3kguA1 TYR 114 HB2 -0.09 -0.01 0.05 -0.04 3.06 2.97 3kguA1 TYR 114 HB3 -0.15 0.04 0.18 -0.04 2.98 3.01 3kguA1 TYR 114 HD2 -0.26 -0.07 -0.11 -0.04 7.15 6.66 3kguA1 TYR 114 HE2 -0.02 0.06 -0.02 -0.04 6.85 6.83 3kguA1 SER 115 H 0.18 0.44 -0.18 -0.55 8.46 8.35 3kguA1 SER 115 HA 0.17 0.13 0.71 -0.75 4.49 4.75 3kguA1 SER 115 HB2 0.06 0.13 -0.22 -0.04 3.95 3.88 3kguA1 SER 115 HB3 0.08 -0.10 -0.11 -0.04 3.93 3.76 3kguA1 TYR 116 H -0.28 0.31 0.24 -0.55 8.29 8.01 3kguA1 TYR 116 HA 0.05 0.24 0.49 -0.75 4.56 4.59 3kguA1 TYR 116 HB2 0.01 0.05 0.14 -0.04 3.06 3.21 3kguA1 TYR 116 HB3 0.02 0.04 0.10 -0.04 2.98 3.10 3kguA1 TYR 116 HD2 -0.33 -0.00 -0.28 -0.04 7.15 6.50 3kguA1 TYR 116 HE2 -0.36 0.04 -0.01 -0.04 6.85 6.48 3kguA1 SER 117 H 0.15 0.49 0.37 -0.55 8.46 8.92 3kguA1 SER 117 HA -0.02 0.00 0.88 -0.75 4.49 4.60 3kguA1 SER 117 HB2 0.04 0.00 0.06 -0.04 3.95 4.01 3kguA1 SER 117 HB3 0.02 0.00 0.07 -0.04 3.93 3.98 3kguA1 THR 118 H 0.05 0.32 0.22 -0.55 8.28 8.32 3kguA1 THR 118 HA 0.06 0.35 0.98 -0.75 4.39 5.02 3kguA1 THR 118 HB 0.14 -0.03 -0.07 -0.04 4.32 4.32 3kguA1 THR 118 HG23 0.11 -0.00 -0.02 -0.04 1.22 1.26 3kguA1 THR 119 H 0.01 0.64 0.36 -0.55 8.28 8.74 3kguA1 THR 119 HA 0.00 0.00 0.86 -0.75 4.39 4.50 3kguA1 THR 119 HB -0.01 0.00 -0.04 -0.04 4.32 4.23 3kguA1 THR 119 HG23 -0.00 0.04 0.01 -0.04 1.22 1.22 3kguA1 ALA 120 H -0.02 0.25 0.20 -0.55 8.40 8.28 3kguA1 ALA 120 HA -0.05 0.40 1.14 -0.75 4.34 5.07 3kguA1 ALA 120 HB3 -0.07 0.00 0.02 -0.04 1.41 1.33 3kguA1 VAL 121 H -0.03 0.69 0.32 -0.55 8.24 8.67 3kguA1 VAL 121 HA -0.03 0.14 0.86 -0.75 4.13 4.35 3kguA1 VAL 121 HB -0.03 -0.04 0.16 -0.04 2.12 2.17 3kguA1 VAL 121 HG13 -0.03 0.01 -0.08 -0.04 0.97 0.83 3kguA1 VAL 121 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.78 3kguA1 VAL 122 H -0.06 0.24 0.10 -0.55 8.24 7.97 3kguA1 VAL 122 HA -0.24 0.38 1.01 -0.75 4.13 4.52 3kguA1 VAL 122 HB -0.08 -0.01 0.10 -0.04 2.12 2.09 3kguA1 VAL 122 HG13 -0.41 0.01 -0.10 -0.04 0.97 0.42 3kguA1 VAL 122 HG23 0.00 -0.01 -0.20 -0.04 0.95 0.70 3kguA1 THR 123 H -0.18 0.55 0.34 -0.55 8.28 8.45 3kguA1 THR 123 HA -0.07 0.22 0.95 -0.75 4.39 4.74 3kguA1 THR 123 HB -0.04 -0.06 0.10 -0.04 4.32 4.29 3kguA1 THR 123 HG23 -0.04 0.00 -0.24 -0.04 1.22 0.90 3kguA1 ASN 124 H -0.04 0.17 0.07 -0.55 8.53 8.19 3kguA1 ASN 124 HA -0.02 0.05 0.18 -0.75 4.76 4.22 3kguA1 ASN 124 HB2 -0.02 -0.01 -0.11 -0.04 2.88 2.70 3kguA1 ASN 124 HB3 -0.03 0.14 -0.19 -0.04 2.79 2.67 3kguA1 ASN 124 HD21 0.01 0.01 -0.02 -0.04 7.03 6.98 3kguA1 ASN 124 HD22 -0.00 -0.03 -0.02 -0.04 7.74 7.64