============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 2 1.000 2.489 73.761 71.097 -99.200 -91.000 HIS 8 0.900 -0.951 66.734 78.373 -99.200 -91.000 PHE 21 1.000 -11.881 74.418 74.014 -99.200 -91.000 TRP 22 1.040 -16.402 72.217 73.503 -99.200 -91.000 TRP6 22 1.020 -17.052 74.421 74.034 -99.200 -91.000 PHE 54 1.000 -41.979 98.584 93.813 -99.200 -91.000 HIS 78 0.900 -39.278 86.920 101.479 -99.200 -91.000 TYR 81 0.840 -45.614 88.009 98.617 -99.200 -91.000 TYR 103 0.840 -45.513 100.680 106.356 -99.200 -91.000 TRP 104 1.040 -36.929 100.114 105.319 -99.200 -91.000 TRP6 104 1.020 -36.129 98.175 104.234 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kp1G1 ASP 6 HA 0.04 0.05 0.21 -0.75 4.63 4.17 3kp1G1 ASP 6 HB2 0.04 0.07 0.08 -0.04 2.71 2.87 3kp1G1 ASP 6 HB3 0.08 -0.15 0.17 -0.04 2.70 2.76 3kp1G1 PHE 7 H 0.20 0.20 0.12 -0.55 8.34 8.30 3kp1G1 PHE 7 HA 0.01 0.06 0.44 -0.75 4.62 4.37 3kp1G1 PHE 7 HB2 -0.00 0.04 0.13 -0.04 3.15 3.28 3kp1G1 PHE 7 HB3 -0.00 0.01 0.14 -0.04 3.06 3.16 3kp1G1 PHE 7 HD2 -0.00 -0.00 -0.01 -0.04 7.28 7.22 3kp1G1 PHE 7 HE2 -0.02 0.02 -0.05 -0.04 7.38 7.30 3kp1G1 PHE 7 HZ -0.02 0.03 -0.05 -0.04 7.32 7.24 3kp1G1 GLN 8 H 0.01 0.17 -0.24 -0.55 8.47 7.87 3kp1G1 GLN 8 HA -0.39 0.06 0.26 -0.75 4.36 3.54 3kp1G1 GLN 8 HB2 -0.02 -0.02 0.07 -0.04 2.15 2.14 3kp1G1 GLN 8 HB3 -0.05 0.07 -0.06 -0.04 2.02 1.93 3kp1G1 GLN 8 HG2 -0.03 0.02 0.01 -0.04 2.40 2.35 3kp1G1 GLN 8 HG3 -0.08 0.02 0.04 -0.04 2.39 2.33 3kp1G1 GLN 8 HE21 -0.11 0.01 -0.01 -0.04 6.97 6.81 3kp1G1 GLN 8 HE22 -0.11 0.01 0.03 -0.04 7.69 7.58 3kp1G1 GLN 9 H -0.05 0.39 -0.48 -0.55 8.47 7.78 3kp1G1 GLN 9 HA -0.05 0.13 0.79 -0.75 4.36 4.47 3kp1G1 GLN 9 HB2 -0.00 0.10 0.10 -0.04 2.15 2.30 3kp1G1 GLN 9 HB3 -0.01 -0.02 0.03 -0.04 2.02 1.98 3kp1G1 GLN 9 HG2 -0.02 -0.00 -0.04 -0.04 2.40 2.31 3kp1G1 GLN 9 HG3 -0.02 -0.10 -0.11 -0.04 2.39 2.12 3kp1G1 GLN 9 HE21 0.00 -0.01 0.00 -0.04 6.97 6.93 3kp1G1 GLN 9 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.63 3kp1G1 ARG 10 H -0.02 0.54 0.12 -0.55 8.46 8.55 3kp1G1 ARG 10 HA 0.05 0.04 0.43 -0.75 4.34 4.11 3kp1G1 ARG 10 HB2 0.08 0.04 0.11 -0.04 1.90 2.09 3kp1G1 ARG 10 HB3 0.10 -0.02 0.05 -0.04 1.80 1.88 3kp1G1 ARG 10 HG2 0.05 0.30 0.07 -0.04 1.67 2.04 3kp1G1 ARG 10 HG3 0.11 -0.10 -0.15 -0.04 1.67 1.48 3kp1G1 ARG 10 HD2 0.04 -0.01 0.01 -0.04 3.22 3.22 3kp1G1 ARG 10 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.18 3kp1G1 ARG 11 H -0.22 0.42 -0.32 -0.55 8.46 7.79 3kp1G1 ARG 11 HA -0.14 0.10 0.45 -0.75 4.34 4.00 3kp1G1 ARG 11 HB2 -0.24 -0.06 0.03 -0.04 1.90 1.59 3kp1G1 ARG 11 HB3 -0.44 -0.00 0.02 -0.04 1.80 1.33 3kp1G1 ARG 11 HG2 -0.77 0.30 -0.00 -0.04 1.67 1.16 3kp1G1 ARG 11 HG3 -0.31 0.06 -0.24 -0.04 1.67 1.14 3kp1G1 ARG 11 HD2 -0.97 -0.04 -0.09 -0.04 3.22 2.07 3kp1G1 ARG 11 HD3 -0.40 -0.00 -0.07 -0.04 3.22 2.71 3kp1G1 ALA 12 H -0.07 0.35 -0.44 -0.55 8.40 7.70 3kp1G1 ALA 12 HA -0.07 0.03 0.36 -0.75 4.34 3.90 3kp1G1 ALA 12 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 3kp1G1 HIS 13 H 0.18 0.23 -0.27 -0.55 8.41 8.00 3kp1G1 HIS 13 HA -0.02 0.06 0.32 -0.75 4.63 4.23 3kp1G1 HIS 13 HB2 -0.01 -0.01 0.13 -0.04 3.26 3.33 3kp1G1 HIS 13 HB3 -0.01 0.00 0.08 -0.04 3.20 3.22 3kp1G1 HIS 13 HD2 0.00 -0.04 -0.10 -0.04 6.97 6.79 3kp1G1 HIS 13 HE1 0.01 0.04 0.03 -0.04 7.75 7.78 3kp1G1 LEU 14 H -0.31 0.79 -0.43 -0.55 8.37 7.87 3kp1G1 LEU 14 HA -0.18 0.12 0.89 -0.75 4.35 4.43 3kp1G1 LEU 14 HB2 -0.21 0.16 0.09 -0.04 1.64 1.63 3kp1G1 LEU 14 HB3 -0.13 -0.07 0.07 -0.04 1.64 1.46 3kp1G1 LEU 14 HG -0.87 -0.00 -0.07 -0.04 1.64 0.65 3kp1G1 LEU 14 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.79 3kp1G1 LEU 14 HD23 -0.14 0.01 -0.05 -0.04 0.89 0.67 3kp1G1 ALA 15 H -0.10 0.48 0.01 -0.55 8.40 8.24 3kp1G1 ALA 15 HA -0.06 0.02 0.17 -0.75 4.34 3.71 3kp1G1 ALA 15 HB3 -0.05 0.01 0.10 -0.04 1.41 1.42 3kp1G1 ASN 16 H -0.03 0.09 -0.43 -0.55 8.53 7.62 3kp1G1 ASN 16 HA -0.01 0.17 0.67 -0.75 4.76 4.83 3kp1G1 ASN 16 HB2 -0.00 0.02 -0.03 -0.04 2.88 2.83 3kp1G1 ASN 16 HB3 -0.00 -0.04 0.07 -0.04 2.79 2.78 3kp1G1 ASN 16 HD21 -0.00 -0.00 -0.03 -0.04 7.03 6.95 3kp1G1 ASN 16 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 3kp1G1 LEU 17 H -0.02 0.51 -0.12 -0.55 8.37 8.19 3kp1G1 LEU 17 HA 0.01 -0.02 0.62 -0.75 4.35 4.20 3kp1G1 LEU 17 HB2 -0.01 0.08 0.08 -0.04 1.64 1.75 3kp1G1 LEU 17 HB3 0.01 -0.13 0.00 -0.04 1.64 1.48 3kp1G1 LEU 17 HG -0.03 0.10 0.14 -0.04 1.64 1.80 3kp1G1 LEU 17 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 3kp1G1 LEU 17 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 3kp1G1 SER 18 H 0.01 0.05 0.21 -0.55 8.46 8.19 3kp1G1 SER 18 HA 0.00 0.24 0.64 -0.75 4.49 4.62 3kp1G1 SER 18 HB2 0.01 -0.02 0.19 -0.04 3.95 4.09 3kp1G1 SER 18 HB3 0.01 0.17 0.17 -0.04 3.93 4.23 3kp1G1 ASP 19 H 0.01 0.22 0.17 -0.55 8.40 8.25 3kp1G1 ASP 19 HA 0.01 0.14 0.36 -0.75 4.63 4.39 3kp1G1 ASP 19 HB2 0.01 -0.03 0.13 -0.04 2.71 2.78 3kp1G1 ASP 19 HB3 0.01 0.04 0.04 -0.04 2.70 2.75 3kp1G1 GLU 20 H 0.02 0.07 -0.21 -0.55 8.60 7.94 3kp1G1 GLU 20 HA 0.05 0.11 0.41 -0.75 4.29 4.11 3kp1G1 GLU 20 HB2 0.03 -0.04 0.08 -0.04 2.09 2.11 3kp1G1 GLU 20 HB3 0.04 0.07 0.01 -0.04 1.99 2.07 3kp1G1 GLU 20 HG2 0.02 0.07 0.03 -0.04 2.34 2.42 3kp1G1 GLU 20 HG3 0.03 0.05 0.02 -0.04 2.34 2.40 3kp1G1 GLU 21 H 0.03 0.06 -0.21 -0.55 8.60 7.93 3kp1G1 GLU 21 HA 0.05 0.08 0.50 -0.75 4.29 4.16 3kp1G1 GLU 21 HB2 0.02 -0.00 0.18 -0.04 2.09 2.25 3kp1G1 GLU 21 HB3 0.03 0.06 0.04 -0.04 1.99 2.09 3kp1G1 GLU 21 HG2 0.03 0.06 0.06 -0.04 2.34 2.44 3kp1G1 GLU 21 HG3 0.03 -0.08 0.06 -0.04 2.34 2.31 3kp1G1 LEU 22 H 0.03 0.67 -0.18 -0.55 8.37 8.35 3kp1G1 LEU 22 HA 0.04 0.04 0.43 -0.75 4.35 4.10 3kp1G1 LEU 22 HB2 0.01 0.10 -0.03 -0.04 1.64 1.67 3kp1G1 LEU 22 HB3 0.01 0.06 0.09 -0.04 1.64 1.76 3kp1G1 LEU 22 HG -0.01 -0.04 -0.14 -0.04 1.64 1.42 3kp1G1 LEU 22 HD13 0.00 0.01 0.03 -0.04 0.93 0.92 3kp1G1 LEU 22 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.78 3kp1G1 GLN 23 H 0.07 0.55 -0.16 -0.55 8.47 8.38 3kp1G1 GLN 23 HA 0.09 0.04 0.49 -0.75 4.36 4.23 3kp1G1 GLN 23 HB2 0.09 0.01 0.11 -0.04 2.15 2.32 3kp1G1 GLN 23 HB3 0.13 0.08 0.18 -0.04 2.02 2.37 3kp1G1 GLN 23 HG2 0.39 0.01 -0.25 -0.04 2.40 2.51 3kp1G1 GLN 23 HG3 0.51 -0.05 0.03 -0.04 2.39 2.84 3kp1G1 GLN 23 HE21 0.11 0.00 -0.02 -0.04 6.97 7.02 3kp1G1 GLN 23 HE22 0.16 -0.00 -0.04 -0.04 7.69 7.76 3kp1G1 THR 24 H 0.13 0.49 -0.11 -0.55 8.28 8.24 3kp1G1 THR 24 HA 0.23 0.01 0.41 -0.75 4.39 4.29 3kp1G1 THR 24 HB 0.09 0.09 0.20 -0.04 4.32 4.66 3kp1G1 THR 24 HG23 0.08 -0.01 -0.07 -0.04 1.22 1.19 3kp1G1 ARG 25 H 0.10 0.59 -0.16 -0.55 8.46 8.44 3kp1G1 ARG 25 HA 0.07 -0.01 0.43 -0.75 4.34 4.09 3kp1G1 ARG 25 HB2 0.06 0.06 0.13 -0.04 1.90 2.11 3kp1G1 ARG 25 HB3 0.08 0.12 0.12 -0.04 1.80 2.07 3kp1G1 ARG 25 HG2 0.06 -0.02 -0.11 -0.04 1.67 1.55 3kp1G1 ARG 25 HG3 0.05 -0.04 0.05 -0.04 1.67 1.69 3kp1G1 ARG 25 HD2 0.06 -0.00 -0.00 -0.04 3.22 3.23 3kp1G1 ARG 25 HD3 0.06 0.01 -0.02 -0.04 3.22 3.23 3kp1G1 PHE 26 H 0.17 0.49 -0.20 -0.55 8.34 8.25 3kp1G1 PHE 26 HA -0.13 0.01 0.52 -0.75 4.62 4.26 3kp1G1 PHE 26 HB2 -0.16 0.04 0.16 -0.04 3.15 3.15 3kp1G1 PHE 26 HB3 -0.26 0.15 0.25 -0.04 3.06 3.16 3kp1G1 PHE 26 HD2 -1.00 0.02 -0.03 -0.04 7.28 6.23 3kp1G1 PHE 26 HE2 -0.90 -0.01 -0.02 -0.04 7.38 6.41 3kp1G1 PHE 26 HZ -0.38 -0.01 -0.01 -0.04 7.32 6.88 3kp1G1 TRP 27 H 0.25 0.61 -0.07 -0.55 7.97 8.21 3kp1G1 TRP 27 HA -0.15 0.02 0.51 -0.75 4.62 4.25 3kp1G1 TRP 27 HB2 0.07 0.09 0.15 -0.04 3.23 3.50 3kp1G1 TRP 27 HB3 0.03 -0.04 0.02 -0.04 3.23 3.19 3kp1G1 TRP 27 HD1 0.16 0.06 -0.04 -0.04 7.22 7.36 3kp1G1 TRP 27 HE1 0.14 -0.02 -0.01 -0.04 10.20 10.26 3kp1G1 TRP 27 HE3 -0.03 -0.04 0.06 -0.04 7.59 7.53 3kp1G1 TRP 27 HZ2 0.16 -0.00 -0.01 -0.04 7.44 7.54 3kp1G1 TRP 27 HZ3 0.02 -0.00 -0.01 -0.04 7.13 7.09 3kp1G1 TRP 27 HH2 0.11 0.00 -0.01 -0.04 7.19 7.25 3kp1G1 GLU 28 H 0.15 0.72 0.00 -0.55 8.60 8.92 3kp1G1 GLU 28 HA 0.09 0.02 0.50 -0.75 4.29 4.15 3kp1G1 GLU 28 HB2 0.06 -0.05 0.11 -0.04 2.09 2.17 3kp1G1 GLU 28 HB3 0.09 0.24 0.17 -0.04 1.99 2.44 3kp1G1 GLU 28 HG2 0.03 0.10 -0.08 -0.04 2.34 2.35 3kp1G1 GLU 28 HG3 0.03 -0.06 -0.16 -0.04 2.34 2.12 3kp1G1 MET 29 H -0.04 0.48 -0.28 -0.55 8.47 8.09 3kp1G1 MET 29 HA -0.03 0.03 0.51 -0.75 4.52 4.28 3kp1G1 MET 29 HB2 -0.14 0.17 0.18 -0.04 2.15 2.32 3kp1G1 MET 29 HB3 -0.08 -0.06 0.04 -0.04 2.03 1.88 3kp1G1 MET 29 HG2 -0.01 -0.07 0.03 -0.04 2.63 2.54 3kp1G1 MET 29 HG3 -0.01 0.14 0.11 -0.04 2.56 2.77 3kp1G1 MET 29 HE3 -0.02 -0.01 -0.00 -0.04 2.10 2.03 3kp1G1 ALA 30 H -0.23 0.45 -0.05 -0.55 8.40 8.02 3kp1G1 ALA 30 HA -0.16 0.02 0.53 -0.75 4.34 3.97 3kp1G1 ALA 30 HB3 -0.23 0.03 0.11 -0.04 1.41 1.29 3kp1G1 GLU 31 H 0.05 0.50 -0.26 -0.55 8.60 8.34 3kp1G1 GLU 31 HA 0.05 0.01 0.50 -0.75 4.29 4.09 3kp1G1 GLU 31 HB2 0.09 0.02 0.13 -0.04 2.09 2.28 3kp1G1 GLU 31 HB3 0.05 0.19 0.16 -0.04 1.99 2.35 3kp1G1 GLU 31 HG2 0.03 0.01 -0.15 -0.04 2.34 2.18 3kp1G1 GLU 31 HG3 0.03 -0.06 0.06 -0.04 2.34 2.33 3kp1G1 LYS 32 H -0.00 0.37 -0.17 -0.55 8.42 8.07 3kp1G1 LYS 32 HA 0.00 0.02 0.49 -0.75 4.32 4.08 3kp1G1 LYS 32 HB2 -0.01 0.15 0.19 -0.04 1.87 2.16 3kp1G1 LYS 32 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 3kp1G1 LYS 32 HG2 0.00 -0.05 0.06 -0.04 1.46 1.44 3kp1G1 LYS 32 HG3 0.01 0.16 0.10 -0.04 1.46 1.69 3kp1G1 LYS 32 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 3kp1G1 LYS 32 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 3kp1G1 LYS 32 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 3kp1G1 LYS 32 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 3kp1G1 ILE 33 H -0.02 0.38 -0.28 -0.55 8.25 7.78 3kp1G1 ILE 33 HA -0.02 0.04 0.35 -0.75 4.18 3.80 3kp1G1 ILE 33 HB -0.04 0.10 0.19 -0.04 1.89 2.09 3kp1G1 ILE 33 HG12 -0.03 -0.06 0.03 -0.04 1.49 1.39 3kp1G1 ILE 33 HG13 -0.04 0.19 0.11 -0.04 1.21 1.42 3kp1G1 ILE 33 HG23 -0.02 -0.03 -0.04 -0.04 0.93 0.79 3kp1G1 ILE 33 HD13 -0.08 -0.03 -0.04 -0.04 0.88 0.69 3kp1G1 VAL 34 H 0.00 0.39 -0.15 -0.55 8.24 7.93 3kp1G1 VAL 34 HA 0.00 0.10 0.66 -0.75 4.13 4.15 3kp1G1 VAL 34 HB 0.02 -0.09 0.10 -0.04 2.12 2.11 3kp1G1 VAL 34 HG13 0.01 0.05 0.02 -0.04 0.97 1.01 3kp1G1 VAL 34 HG23 0.03 0.03 -0.03 -0.04 0.95 0.94 3kp1G1 ASP 35 H 0.01 0.36 -0.32 -0.55 8.40 7.90 3kp1G1 ASP 35 HA 0.01 -0.04 0.33 -0.75 4.63 4.18 3kp1G1 ASP 35 HB2 0.01 0.18 0.22 -0.04 2.71 3.07 3kp1G1 ASP 35 HB3 0.00 -0.07 0.01 -0.04 2.70 2.61 3kp1G1 PRO 36 HA 0.00 0.04 0.54 -0.51 4.44 4.52 3kp1G1 PRO 36 HB2 0.00 0.01 -0.04 -0.04 2.28 2.21 3kp1G1 PRO 36 HB3 0.00 0.01 0.09 -0.04 2.02 2.09 3kp1G1 PRO 36 HG2 -0.00 0.11 0.01 -0.04 2.03 2.11 3kp1G1 PRO 36 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 3kp1G1 PRO 36 HD2 0.00 0.15 -0.26 -0.04 3.68 3.53 3kp1G1 PRO 36 HD3 0.00 0.11 0.10 -0.04 3.65 3.82 3kp1G1 LEU 37 H 0.00 0.37 -0.37 -0.55 8.37 7.83 3kp1G1 LEU 37 HA 0.00 0.03 0.55 -0.75 4.35 4.18 3kp1G1 LEU 37 HB2 0.01 0.12 0.16 -0.04 1.64 1.89 3kp1G1 LEU 37 HB3 0.01 -0.06 0.07 -0.04 1.64 1.62 3kp1G1 LEU 37 HG 0.00 0.09 0.11 -0.04 1.64 1.80 3kp1G1 LEU 37 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 3kp1G1 LEU 37 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 3kp1G1 LEU 38 H 0.01 0.53 0.01 -0.55 8.37 8.37 3kp1G1 LEU 38 HA 0.01 0.02 0.48 -0.75 4.35 4.10 3kp1G1 LEU 38 HB2 0.01 0.15 0.13 -0.04 1.64 1.88 3kp1G1 LEU 38 HB3 0.01 -0.03 0.04 -0.04 1.64 1.61 3kp1G1 LEU 38 HG 0.01 0.05 0.03 -0.04 1.64 1.70 3kp1G1 LEU 38 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 3kp1G1 LEU 38 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 3kp1G1 ASP 39 H 0.00 0.36 -0.30 -0.55 8.40 7.92 3kp1G1 ASP 39 HA 0.00 0.03 0.46 -0.75 4.63 4.37 3kp1G1 ASP 39 HB2 0.00 0.08 0.14 -0.04 2.71 2.89 3kp1G1 ASP 39 HB3 0.00 0.09 0.11 -0.04 2.70 2.86 3kp1G1 LEU 40 H 0.00 0.51 -0.04 -0.55 8.37 8.30 3kp1G1 LEU 40 HA 0.00 0.01 0.47 -0.75 4.35 4.07 3kp1G1 LEU 40 HB2 0.00 0.17 0.16 -0.04 1.64 1.93 3kp1G1 LEU 40 HB3 0.00 -0.06 0.02 -0.04 1.64 1.56 3kp1G1 LEU 40 HG 0.00 0.25 0.16 -0.04 1.64 2.02 3kp1G1 LEU 40 HD13 0.00 -0.03 0.02 -0.04 0.93 0.88 3kp1G1 LEU 40 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 3kp1G1 GLY 41 H 0.00 0.35 -0.47 -0.55 8.43 7.77 3kp1G1 GLY 41 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 3kp1G1 GLY 41 HA3 0.00 0.02 0.28 -0.51 4.01 3.80 3kp1G1 LYS 42 H 0.00 0.34 -0.15 -0.55 8.42 8.06 3kp1G1 LYS 42 HA 0.00 0.03 0.57 -0.75 4.32 4.16 3kp1G1 LYS 42 HB2 0.00 0.08 0.16 -0.04 1.87 2.08 3kp1G1 LYS 42 HB3 0.00 -0.06 0.07 -0.04 1.79 1.75 3kp1G1 LYS 42 HG2 -0.00 -0.07 0.03 -0.04 1.46 1.38 3kp1G1 LYS 42 HG3 0.00 0.20 0.08 -0.04 1.46 1.70 3kp1G1 LYS 42 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 3kp1G1 LYS 42 HD3 0.00 -0.04 0.00 -0.04 1.68 1.60 3kp1G1 LYS 42 HE2 0.00 0.01 -0.15 -0.04 2.99 2.82 3kp1G1 LYS 42 HE3 0.00 -0.04 -0.07 -0.04 2.99 2.84 3kp1G1 LYS 43 H 0.00 0.33 -0.20 -0.55 8.42 8.00 3kp1G1 LYS 43 HA 0.00 0.12 0.51 -0.75 4.32 4.20 3kp1G1 LYS 43 HB2 0.00 0.05 0.06 -0.04 1.87 1.95 3kp1G1 LYS 43 HB3 0.00 -0.06 0.11 -0.04 1.79 1.80 3kp1G1 LYS 43 HG2 0.00 -0.02 -0.05 -0.04 1.46 1.35 3kp1G1 LYS 43 HG3 0.00 0.02 -0.03 -0.04 1.46 1.42 3kp1G1 LYS 43 HD2 0.00 0.00 -0.06 -0.04 1.69 1.59 3kp1G1 LYS 43 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 3kp1G1 LYS 43 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.92 3kp1G1 LYS 43 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 3kp1G1 ASN 44 H 0.01 0.31 -0.16 -0.55 8.53 8.14 3kp1G1 ASN 44 HA 0.01 0.14 0.94 -0.75 4.76 5.09 3kp1G1 ASN 44 HB2 0.01 0.13 0.04 -0.04 2.88 3.01 3kp1G1 ASN 44 HB3 0.01 -0.05 0.12 -0.04 2.79 2.82 3kp1G1 ASN 44 HD21 0.00 -0.06 -0.06 -0.04 7.03 6.87 3kp1G1 ASN 44 HD22 0.00 0.39 0.10 -0.04 7.74 8.19 3kp1G1 THR 45 H 0.01 0.20 0.18 -0.55 8.28 8.13 3kp1G1 THR 45 HA 0.01 0.19 0.62 -0.75 4.39 4.46 3kp1G1 THR 45 HB 0.02 0.17 -0.11 -0.04 4.32 4.36 3kp1G1 THR 45 HG23 0.02 -0.00 -0.15 -0.04 1.22 1.05 3kp1G1 THR 46 H 0.01 0.15 0.25 -0.55 8.28 8.14 3kp1G1 THR 46 HA 0.01 0.29 0.83 -0.75 4.39 4.76 3kp1G1 THR 46 HB 0.01 0.08 0.14 -0.04 4.32 4.50 3kp1G1 THR 46 HG23 0.01 0.06 -0.27 -0.04 1.22 0.97 3kp1G1 PRO 47 HA 0.01 0.07 0.47 -0.51 4.44 4.48 3kp1G1 PRO 47 HB2 0.00 0.03 0.05 -0.04 2.28 2.32 3kp1G1 PRO 47 HB3 0.00 0.08 0.07 -0.04 2.02 2.13 3kp1G1 PRO 47 HG2 -0.00 0.10 0.09 -0.04 2.03 2.18 3kp1G1 PRO 47 HG3 -0.00 0.09 0.09 -0.04 2.03 2.17 3kp1G1 PRO 47 HD2 0.00 0.12 0.23 -0.04 3.68 4.00 3kp1G1 PRO 47 HD3 0.00 0.21 0.22 -0.04 3.65 4.05 3kp1G1 SER 48 H 0.01 0.16 -0.16 -0.55 8.46 7.91 3kp1G1 SER 48 HA 0.01 0.11 0.43 -0.75 4.49 4.29 3kp1G1 SER 48 HB2 0.01 0.06 -0.01 -0.04 3.95 3.97 3kp1G1 SER 48 HB3 0.01 0.05 0.06 -0.04 3.93 4.01 3kp1G1 ILE 49 H 0.01 0.07 -0.13 -0.55 8.25 7.65 3kp1G1 ILE 49 HA 0.02 0.11 0.49 -0.75 4.18 4.05 3kp1G1 ILE 49 HB 0.01 -0.14 0.23 -0.04 1.89 1.95 3kp1G1 ILE 49 HG12 0.01 0.03 0.04 -0.04 1.49 1.54 3kp1G1 ILE 49 HG13 0.01 -0.10 0.07 -0.04 1.21 1.15 3kp1G1 ILE 49 HG23 0.01 0.04 -0.04 -0.04 0.93 0.91 3kp1G1 ILE 49 HD13 0.01 0.04 0.05 -0.04 0.88 0.94 3kp1G1 GLU 50 H 0.02 0.51 -0.02 -0.55 8.60 8.56 3kp1G1 GLU 50 HA 0.03 0.00 0.47 -0.75 4.29 4.04 3kp1G1 GLU 50 HB2 0.02 0.12 0.13 -0.04 2.09 2.32 3kp1G1 GLU 50 HB3 0.03 -0.10 0.08 -0.04 1.99 1.96 3kp1G1 GLU 50 HG2 0.02 0.16 0.08 -0.04 2.34 2.57 3kp1G1 GLU 50 HG3 0.03 0.01 0.05 -0.04 2.34 2.40 3kp1G1 ARG 51 H 0.02 0.61 -0.15 -0.55 8.46 8.39 3kp1G1 ARG 51 HA 0.02 0.00 0.47 -0.75 4.34 4.08 3kp1G1 ARG 51 HB2 0.02 0.09 0.22 -0.04 1.90 2.19 3kp1G1 ARG 51 HB3 0.02 -0.05 -0.03 -0.04 1.80 1.70 3kp1G1 ARG 51 HG2 0.02 -0.03 -0.16 -0.04 1.67 1.45 3kp1G1 ARG 51 HG3 0.01 0.14 0.03 -0.04 1.67 1.81 3kp1G1 ARG 51 HD2 0.02 -0.03 -0.06 -0.04 3.22 3.11 3kp1G1 ARG 51 HD3 0.01 -0.00 -0.06 -0.04 3.22 3.13 3kp1G1 SER 52 H 0.02 0.54 -0.22 -0.55 8.46 8.26 3kp1G1 SER 52 HA 0.04 0.01 0.42 -0.75 4.49 4.19 3kp1G1 SER 52 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 3kp1G1 SER 52 HB3 0.02 0.05 0.12 -0.04 3.93 4.07 3kp1G1 VAL 53 H 0.03 0.48 -0.10 -0.55 8.24 8.10 3kp1G1 VAL 53 HA 0.04 0.08 0.60 -0.75 4.13 4.10 3kp1G1 VAL 53 HB 0.03 0.07 0.21 -0.04 2.12 2.40 3kp1G1 VAL 53 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.84 3kp1G1 VAL 53 HG23 0.02 0.06 0.03 -0.04 0.95 1.02 3kp1G1 LEU 54 H 0.05 0.48 -0.15 -0.55 8.37 8.20 3kp1G1 LEU 54 HA 0.16 0.03 0.33 -0.75 4.35 4.12 3kp1G1 LEU 54 HB2 0.03 0.15 0.13 -0.04 1.64 1.90 3kp1G1 LEU 54 HB3 -0.04 -0.07 -0.03 -0.04 1.64 1.46 3kp1G1 LEU 54 HG -0.01 0.07 -0.01 -0.04 1.64 1.66 3kp1G1 LEU 54 HD13 -0.08 -0.01 -0.06 -0.04 0.93 0.74 3kp1G1 LEU 54 HD23 -0.23 0.01 -0.15 -0.04 0.89 0.48 3kp1G1 LEU 55 H 0.08 0.41 -0.22 -0.55 8.37 8.10 3kp1G1 LEU 55 HA 0.12 0.23 0.53 -0.75 4.35 4.47 3kp1G1 LEU 55 HB2 0.05 0.11 0.19 -0.04 1.64 1.95 3kp1G1 LEU 55 HB3 0.05 -0.02 -0.01 -0.04 1.64 1.62 3kp1G1 LEU 55 HG 0.06 0.15 0.00 -0.04 1.64 1.81 3kp1G1 LEU 55 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.88 3kp1G1 LEU 55 HD23 0.06 0.01 -0.10 -0.04 0.89 0.83 3kp1G1 ARG 56 H 0.06 0.48 -0.16 -0.55 8.46 8.29 3kp1G1 ARG 56 HA 0.03 0.02 0.46 -0.75 4.34 4.10 3kp1G1 ARG 56 HB2 0.04 0.14 0.22 -0.04 1.90 2.26 3kp1G1 ARG 56 HB3 0.03 -0.05 0.07 -0.04 1.80 1.81 3kp1G1 ARG 56 HG2 0.02 -0.04 0.07 -0.04 1.67 1.68 3kp1G1 ARG 56 HG3 0.03 0.00 0.09 -0.04 1.67 1.75 3kp1G1 ARG 56 HD2 0.02 -0.02 0.03 -0.04 3.22 3.21 3kp1G1 ARG 56 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 3kp1G1 MET 57 H 0.14 0.19 -0.59 -0.55 8.47 7.66 3kp1G1 MET 57 HA 0.06 0.12 0.62 -0.75 4.52 4.56 3kp1G1 MET 57 HB2 0.35 0.01 0.08 -0.04 2.15 2.55 3kp1G1 MET 57 HB3 0.26 -0.09 0.09 -0.04 2.03 2.25 3kp1G1 MET 57 HG2 0.10 -0.01 -0.02 -0.04 2.63 2.66 3kp1G1 MET 57 HG3 0.10 0.17 -0.07 -0.04 2.56 2.72 3kp1G1 MET 57 HE3 0.27 -0.02 -0.03 -0.04 2.10 2.28 3kp1G1 GLY 58 H 0.04 0.46 -0.27 -0.55 8.43 8.12 3kp1G1 GLY 58 HA2 -0.08 0.02 0.23 -0.51 4.01 3.68 3kp1G1 GLY 58 HA3 -0.22 0.10 0.80 -0.51 4.01 4.18 3kp1G1 PHE 59 H 0.19 0.46 0.16 -0.55 8.34 8.59 3kp1G1 PHE 59 HA 0.02 0.12 0.90 -0.75 4.62 4.90 3kp1G1 PHE 59 HB2 0.03 0.07 -0.14 -0.04 3.15 3.07 3kp1G1 PHE 59 HB3 0.03 -0.14 -0.04 -0.04 3.06 2.87 3kp1G1 PHE 59 HD2 0.03 0.09 -0.08 -0.04 7.28 7.28 3kp1G1 PHE 59 HE2 0.03 -0.02 -0.08 -0.04 7.38 7.27 3kp1G1 PHE 59 HZ 0.02 0.15 -0.21 -0.04 7.32 7.24 3kp1G1 SER 60 H 0.16 0.08 0.15 -0.55 8.46 8.30 3kp1G1 SER 60 HA 0.07 0.23 0.58 -0.75 4.49 4.62 3kp1G1 SER 60 HB2 0.05 0.05 0.19 -0.04 3.95 4.19 3kp1G1 SER 60 HB3 0.06 0.14 0.16 -0.04 3.93 4.25 3kp1G1 SER 61 H 0.05 0.21 0.18 -0.55 8.46 8.35 3kp1G1 SER 61 HA 0.05 0.15 0.51 -0.75 4.49 4.45 3kp1G1 SER 61 HB2 0.03 0.05 0.05 -0.04 3.95 4.04 3kp1G1 SER 61 HB3 0.03 0.08 0.13 -0.04 3.93 4.13 3kp1G1 LEU 62 H 0.04 0.08 -0.07 -0.55 8.37 7.88 3kp1G1 LEU 62 HA 0.03 0.14 0.46 -0.75 4.35 4.22 3kp1G1 LEU 62 HB2 0.04 -0.04 0.07 -0.04 1.64 1.67 3kp1G1 LEU 62 HB3 0.03 0.09 0.02 -0.04 1.64 1.74 3kp1G1 LEU 62 HG 0.03 -0.10 0.07 -0.04 1.64 1.60 3kp1G1 LEU 62 HD13 0.02 0.02 0.02 -0.04 0.93 0.96 3kp1G1 LEU 62 HD23 0.02 0.03 -0.00 -0.04 0.89 0.89 3kp1G1 GLU 63 H 0.08 -0.01 -0.29 -0.55 8.60 7.83 3kp1G1 GLU 63 HA 0.06 0.15 0.44 -0.75 4.29 4.18 3kp1G1 GLU 63 HB2 0.21 -0.05 0.08 -0.04 2.09 2.29 3kp1G1 GLU 63 HB3 0.17 0.08 -0.03 -0.04 1.99 2.16 3kp1G1 GLU 63 HG2 0.12 0.11 0.00 -0.04 2.34 2.54 3kp1G1 GLU 63 HG3 0.09 -0.09 0.00 -0.04 2.34 2.31 3kp1G1 ALA 64 H 0.08 0.64 -0.18 -0.55 8.40 8.39 3kp1G1 ALA 64 HA -0.04 0.01 0.38 -0.75 4.34 3.94 3kp1G1 ALA 64 HB3 0.05 0.02 0.07 -0.04 1.41 1.50 3kp1G1 LYS 65 H 0.03 0.48 -0.28 -0.55 8.42 8.10 3kp1G1 LYS 65 HA 0.01 -0.02 0.36 -0.75 4.32 3.92 3kp1G1 LYS 65 HB2 0.02 0.02 0.12 -0.04 1.87 1.99 3kp1G1 LYS 65 HB3 0.02 0.14 0.16 -0.04 1.79 2.06 3kp1G1 LYS 65 HG2 0.01 0.00 -0.24 -0.04 1.46 1.19 3kp1G1 LYS 65 HG3 0.01 -0.05 0.02 -0.04 1.46 1.39 3kp1G1 LYS 65 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 3kp1G1 LYS 65 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 3kp1G1 LYS 65 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 3kp1G1 LYS 65 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 3kp1G1 ALA 66 H 0.02 0.41 -0.18 -0.55 8.40 8.10 3kp1G1 ALA 66 HA 0.01 0.02 0.44 -0.75 4.34 4.06 3kp1G1 ALA 66 HB3 0.04 0.07 0.17 -0.04 1.41 1.65 3kp1G1 ILE 67 H 0.01 0.52 -0.19 -0.55 8.25 8.05 3kp1G1 ILE 67 HA 0.18 0.09 0.26 -0.75 4.18 3.95 3kp1G1 ILE 67 HB -0.06 0.04 0.10 -0.04 1.89 1.93 3kp1G1 ILE 67 HG12 0.01 -0.01 -0.04 -0.04 1.49 1.41 3kp1G1 ILE 67 HG13 -0.03 0.14 0.07 -0.04 1.21 1.35 3kp1G1 ILE 67 HG23 0.05 -0.03 -0.12 -0.04 0.93 0.80 3kp1G1 ILE 67 HD13 -0.45 -0.03 -0.12 -0.04 0.88 0.24 3kp1G1 VAL 68 H 0.02 0.62 -0.11 -0.55 8.24 8.22 3kp1G1 VAL 68 HA 0.04 -0.02 0.47 -0.75 4.13 3.87 3kp1G1 VAL 68 HB 0.01 0.15 0.13 -0.04 2.12 2.38 3kp1G1 VAL 68 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.86 3kp1G1 VAL 68 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84 3kp1G1 ASP 69 H -0.01 0.59 -0.14 -0.55 8.40 8.29 3kp1G1 ASP 69 HA -0.05 -0.01 0.49 -0.75 4.63 4.32 3kp1G1 ASP 69 HB2 -0.03 0.17 0.18 -0.04 2.71 2.99 3kp1G1 ASP 69 HB3 -0.05 -0.03 0.03 -0.04 2.70 2.60 3kp1G1 LYS 70 H -0.07 0.51 -0.13 -0.55 8.42 8.17 3kp1G1 LYS 70 HA -0.35 0.05 0.53 -0.75 4.32 3.80 3kp1G1 LYS 70 HB2 -0.08 0.09 0.10 -0.04 1.87 1.94 3kp1G1 LYS 70 HB3 -1.01 -0.05 0.01 -0.04 1.79 0.70 3kp1G1 LYS 70 HG2 -0.17 -0.08 0.02 -0.04 1.46 1.19 3kp1G1 LYS 70 HG3 -0.03 0.25 0.11 -0.04 1.46 1.76 3kp1G1 LYS 70 HD2 0.32 0.23 0.05 -0.04 1.69 2.25 3kp1G1 LYS 70 HD3 -0.13 -0.10 0.00 -0.04 1.68 1.41 3kp1G1 LYS 70 HE2 0.06 0.21 -0.02 -0.04 2.99 3.21 3kp1G1 LYS 70 HE3 0.10 -0.09 -0.33 -0.04 2.99 2.63 3kp1G1 THR 71 H -0.10 0.52 -0.17 -0.55 8.28 7.98 3kp1G1 THR 71 HA -0.28 0.05 0.37 -0.75 4.39 3.78 3kp1G1 THR 71 HB 0.05 0.09 0.11 -0.04 4.32 4.52 3kp1G1 THR 71 HG23 0.13 -0.06 -0.30 -0.04 1.22 0.95 3kp1G1 MET 72 H -0.09 0.60 -0.19 -0.55 8.47 8.24 3kp1G1 MET 72 HA -0.05 -0.08 0.55 -0.75 4.52 4.19 3kp1G1 MET 72 HB2 -0.06 0.16 0.18 -0.04 2.15 2.38 3kp1G1 MET 72 HB3 -0.05 -0.01 0.03 -0.04 2.03 1.96 3kp1G1 MET 72 HG2 -0.02 -0.09 0.04 -0.04 2.63 2.51 3kp1G1 MET 72 HG3 -0.02 0.18 0.09 -0.04 2.56 2.77 3kp1G1 MET 72 HE3 -0.03 0.03 -0.09 -0.04 2.10 1.98 3kp1G1 ASP 73 H -0.18 0.48 -0.19 -0.55 8.40 7.96 3kp1G1 ASP 73 HA -0.11 0.01 0.45 -0.75 4.63 4.22 3kp1G1 ASP 73 HB2 -0.31 0.11 0.26 -0.04 2.71 2.73 3kp1G1 ASP 73 HB3 -0.20 -0.04 0.01 -0.04 2.70 2.43 3kp1G1 ARG 74 H -0.31 0.40 -0.27 -0.55 8.46 7.73 3kp1G1 ARG 74 HA -0.12 0.11 0.54 -0.75 4.34 4.11 3kp1G1 ARG 74 HB2 -0.19 -0.04 0.01 -0.04 1.90 1.64 3kp1G1 ARG 74 HB3 -0.03 -0.01 0.08 -0.04 1.80 1.80 3kp1G1 ARG 74 HG2 -0.88 0.28 0.01 -0.04 1.67 1.05 3kp1G1 ARG 74 HG3 -0.51 -0.09 -0.05 -0.04 1.67 0.98 3kp1G1 ARG 74 HD2 -0.09 -0.00 -0.05 -0.04 3.22 3.04 3kp1G1 ARG 74 HD3 -0.23 0.04 -0.21 -0.04 3.22 2.77 3kp1G1 GLY 75 H -0.09 0.28 -0.55 -0.55 8.43 7.52 3kp1G1 GLY 75 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.80 3kp1G1 GLY 75 HA3 -0.02 0.08 0.38 -0.51 4.01 3.94 3kp1G1 LEU 76 H 0.00 0.56 -0.02 -0.55 8.37 8.36 3kp1G1 LEU 76 HA 0.05 0.26 0.83 -0.75 4.35 4.74 3kp1G1 LEU 76 HB2 0.17 0.00 -0.03 -0.04 1.64 1.74 3kp1G1 LEU 76 HB3 0.13 -0.07 0.07 -0.04 1.64 1.73 3kp1G1 LEU 76 HG 0.09 0.19 -0.36 -0.04 1.64 1.51 3kp1G1 LEU 76 HD13 0.32 -0.01 -0.13 -0.04 0.93 1.06 3kp1G1 LEU 76 HD23 0.07 0.03 -0.08 -0.04 0.89 0.86 3kp1G1 MET 77 H 0.02 0.22 -0.19 -0.55 8.47 7.97 3kp1G1 MET 77 HA 0.05 -0.02 0.27 -0.75 4.52 4.06 3kp1G1 MET 77 HB2 0.01 0.08 -0.01 -0.04 2.15 2.20 3kp1G1 MET 77 HB3 0.02 -0.01 -0.08 -0.04 2.03 1.91 3kp1G1 MET 77 HG2 0.00 0.04 -0.13 -0.04 2.63 2.50 3kp1G1 MET 77 HG3 0.00 0.05 -0.04 -0.04 2.56 2.53 3kp1G1 MET 77 HE3 0.01 0.00 -0.19 -0.04 2.10 1.88 3kp1G1 GLY 78 H 0.03 0.18 -0.36 -0.55 8.43 7.74 3kp1G1 GLY 78 HA2 0.03 0.07 0.28 -0.51 4.01 3.88 3kp1G1 GLY 78 HA3 0.03 0.08 0.22 -0.51 4.01 3.84 3kp1G1 LYS 79 H 0.06 0.38 -0.60 -0.55 8.42 7.71 3kp1G1 LYS 79 HA 0.12 0.15 0.66 -0.75 4.32 4.49 3kp1G1 LYS 79 HB2 0.06 0.13 0.02 -0.04 1.87 2.05 3kp1G1 LYS 79 HB3 0.03 -0.05 0.03 -0.04 1.79 1.77 3kp1G1 LYS 79 HG2 0.05 -0.11 -0.13 -0.04 1.46 1.23 3kp1G1 LYS 79 HG3 0.04 0.04 -0.02 -0.04 1.46 1.47 3kp1G1 LYS 79 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 3kp1G1 LYS 79 HD3 0.09 -0.01 0.01 -0.04 1.68 1.73 3kp1G1 LYS 79 HE2 0.05 -0.00 -0.03 -0.04 2.99 2.96 3kp1G1 LYS 79 HE3 0.05 0.00 -0.11 -0.04 2.99 2.89 3kp1G1 GLY 80 H 0.08 0.33 -0.26 -0.55 8.43 8.03 3kp1G1 GLY 80 HA2 0.07 -0.00 0.41 -0.51 4.01 3.97 3kp1G1 GLY 80 HA3 0.10 0.14 0.77 -0.51 4.01 4.51 3kp1G1 ALA 81 H 0.06 0.16 0.14 -0.55 8.40 8.22 3kp1G1 ALA 81 HA 0.10 0.16 0.43 -0.75 4.34 4.27 3kp1G1 ALA 81 HB3 0.05 0.03 0.02 -0.04 1.41 1.47 3kp1G1 GLY 82 H 0.06 0.08 -0.13 -0.55 8.43 7.90 3kp1G1 GLY 82 HA2 0.05 0.10 0.42 -0.51 4.01 4.07 3kp1G1 GLY 82 HA3 0.06 0.09 0.21 -0.51 4.01 3.86 3kp1G1 HIS 83 H 0.16 0.08 -0.31 -0.55 8.41 7.78 3kp1G1 HIS 83 HA 0.06 0.02 0.41 -0.75 4.63 4.37 3kp1G1 HIS 83 HB2 0.01 -0.04 0.15 -0.04 3.26 3.35 3kp1G1 HIS 83 HB3 0.03 0.28 0.01 -0.04 3.20 3.48 3kp1G1 HIS 83 HD2 0.15 -0.15 0.10 -0.04 6.97 7.03 3kp1G1 HIS 83 HE1 0.03 0.01 0.01 -0.04 7.75 7.76 3kp1G1 ILE 84 H 0.06 0.42 -0.31 -0.55 8.25 7.87 3kp1G1 ILE 84 HA -0.15 0.07 0.35 -0.75 4.18 3.70 3kp1G1 ILE 84 HB -0.04 0.08 0.06 -0.04 1.89 1.95 3kp1G1 ILE 84 HG12 0.05 0.36 0.01 -0.04 1.49 1.87 3kp1G1 ILE 84 HG13 0.16 -0.07 -0.07 -0.04 1.21 1.19 3kp1G1 ILE 84 HG23 -0.34 -0.01 -0.12 -0.04 0.93 0.41 3kp1G1 ILE 84 HD13 -0.03 -0.00 -0.07 -0.04 0.88 0.73 3kp1G1 VAL 85 H -0.01 0.37 -0.29 -0.55 8.24 7.76 3kp1G1 VAL 85 HA -0.09 0.03 0.25 -0.75 4.13 3.56 3kp1G1 VAL 85 HB 0.06 0.12 0.09 -0.04 2.12 2.36 3kp1G1 VAL 85 HG13 0.17 -0.04 -0.11 -0.04 0.97 0.94 3kp1G1 VAL 85 HG23 -0.18 0.05 0.00 -0.04 0.95 0.77 3kp1G1 TYR 86 H 0.19 0.42 -0.33 -0.55 8.29 8.03 3kp1G1 TYR 86 HA 0.03 -0.02 0.41 -0.75 4.56 4.23 3kp1G1 TYR 86 HB2 0.07 0.02 0.09 -0.04 3.06 3.20 3kp1G1 TYR 86 HB3 0.14 0.13 0.22 -0.04 2.98 3.42 3kp1G1 TYR 86 HD2 0.09 0.01 -0.03 -0.04 7.15 7.18 3kp1G1 TYR 86 HE2 0.02 0.00 -0.02 -0.04 6.85 6.81 3kp1G1 LYS 87 H 0.14 0.74 0.05 -0.55 8.42 8.79 3kp1G1 LYS 87 HA -0.09 -0.01 0.40 -0.75 4.32 3.87 3kp1G1 ILE 88 H -0.13 0.62 -0.21 -0.55 8.25 7.98 3kp1G1 ILE 88 HA -0.20 0.01 0.36 -0.75 4.18 3.60 3kp1G1 ILE 88 HB -0.18 0.10 0.04 -0.04 1.89 1.81 3kp1G1 ILE 88 HG12 -0.22 0.17 0.04 -0.04 1.49 1.44 3kp1G1 ILE 88 HG13 -0.32 -0.04 -0.06 -0.04 1.21 0.75 3kp1G1 ILE 88 HG23 -0.30 -0.02 -0.12 -0.04 0.93 0.45 3kp1G1 ILE 88 HD13 -0.19 -0.03 -0.06 -0.04 0.88 0.55 3kp1G1 ALA 89 H -0.14 0.47 -0.32 -0.55 8.40 7.87 3kp1G1 ALA 89 HA -0.13 -0.06 0.41 -0.75 4.34 3.81 3kp1G1 ALA 89 HB3 -0.10 0.06 0.03 -0.04 1.41 1.36 3kp1G1 LYS 90 H -0.29 0.57 0.02 -0.55 8.42 8.16 3kp1G1 LYS 90 HA -0.16 0.02 0.49 -0.75 4.32 3.91 3kp1G1 LYS 90 HB2 -0.26 0.08 0.15 -0.04 1.87 1.80 3kp1G1 LYS 90 HB3 -0.16 -0.02 0.02 -0.04 1.79 1.59 3kp1G1 LYS 90 HG2 -0.25 -0.04 0.03 -0.04 1.46 1.16 3kp1G1 LYS 90 HG3 -0.67 0.05 0.05 -0.04 1.46 0.85 3kp1G1 LYS 90 HD2 -0.77 -0.03 -0.03 -0.04 1.69 0.81 3kp1G1 LYS 90 HD3 -0.23 0.02 -0.01 -0.04 1.68 1.42 3kp1G1 LYS 90 HE2 -0.07 0.01 0.00 -0.04 2.99 2.90 3kp1G1 LYS 90 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.87 3kp1G1 GLU 91 H -0.16 0.71 -0.07 -0.55 8.60 8.53 3kp1G1 GLU 91 HA -0.10 0.01 0.35 -0.75 4.29 3.80 3kp1G1 GLU 91 HB2 -0.16 0.06 0.14 -0.04 2.09 2.10 3kp1G1 GLU 91 HB3 -0.13 -0.05 -0.06 -0.04 1.99 1.70 3kp1G1 GLU 91 HG2 -0.09 0.02 0.04 -0.04 2.34 2.26 3kp1G1 GLU 91 HG3 -0.09 -0.03 -0.07 -0.04 2.34 2.11 3kp1G1 LYS 92 H -0.19 0.46 -0.26 -0.55 8.42 7.87 3kp1G1 LYS 92 HA -0.14 0.12 0.66 -0.75 4.32 4.21 3kp1G1 LYS 92 HB2 -0.27 0.03 0.02 -0.04 1.87 1.61 3kp1G1 LYS 92 HB3 -0.23 -0.07 0.09 -0.04 1.79 1.55 3kp1G1 LYS 92 HG2 -0.39 0.08 0.01 -0.04 1.46 1.12 3kp1G1 LYS 92 HG3 -0.92 -0.09 -0.01 -0.04 1.46 0.40 3kp1G1 LYS 92 HD2 -0.21 -0.02 -0.01 -0.04 1.69 1.40 3kp1G1 LYS 92 HD3 -0.18 0.10 -0.21 -0.04 1.68 1.35 3kp1G1 LYS 92 HE2 -0.19 0.01 -0.06 -0.04 2.99 2.70 3kp1G1 LYS 92 HE3 -0.51 -0.06 -0.02 -0.04 2.99 2.35 3kp1G1 ASN 93 H -0.11 0.31 -0.64 -0.55 8.53 7.54 3kp1G1 ASN 93 HA -0.08 0.07 0.39 -0.75 4.76 4.38 3kp1G1 ASN 93 HB2 -0.05 0.02 -0.02 -0.04 2.88 2.78 3kp1G1 ASN 93 HB3 -0.05 -0.11 0.19 -0.04 2.79 2.79 3kp1G1 ASN 93 HD21 -0.06 -0.07 0.08 -0.04 7.03 6.94 3kp1G1 ASN 93 HD22 -0.07 -0.05 0.12 -0.04 7.74 7.69 3kp1G1 ILE 94 H -0.10 0.48 0.02 -0.55 8.25 8.11 3kp1G1 ILE 94 HA -0.03 0.15 0.71 -0.75 4.18 4.24 3kp1G1 ILE 94 HB -0.01 -0.21 0.10 -0.04 1.89 1.72 3kp1G1 ILE 94 HG12 -0.13 0.07 -0.11 -0.04 1.49 1.27 3kp1G1 ILE 94 HG13 -0.07 -0.01 -0.16 -0.04 1.21 0.93 3kp1G1 ILE 94 HG23 -0.03 0.07 -0.12 -0.04 0.93 0.81 3kp1G1 ILE 94 HD13 -0.07 -0.03 -0.20 -0.04 0.88 0.54 3kp1G1 SER 95 H -0.01 0.08 0.13 -0.55 8.46 8.10 3kp1G1 SER 95 HA -0.02 0.20 0.47 -0.75 4.49 4.39 3kp1G1 SER 95 HB2 -0.02 0.03 0.15 -0.04 3.95 4.08 3kp1G1 SER 95 HB3 -0.01 0.11 0.13 -0.04 3.93 4.12 3kp1G1 VAL 96 H 0.01 0.20 0.17 -0.55 8.24 8.07 3kp1G1 VAL 96 HA 0.08 0.17 0.40 -0.75 4.13 4.03 3kp1G1 VAL 96 HB 0.01 -0.01 0.18 -0.04 2.12 2.26 3kp1G1 VAL 96 HG13 0.21 0.02 -0.14 -0.04 0.97 1.02 3kp1G1 VAL 96 HG23 0.10 0.03 0.06 -0.04 0.95 1.10 3kp1G1 ARG 97 H -0.05 0.12 -0.08 -0.55 8.46 7.90 3kp1G1 ARG 97 HA -0.07 0.09 0.32 -0.75 4.34 3.93 3kp1G1 ARG 97 HB2 -0.09 -0.03 0.08 -0.04 1.90 1.82 3kp1G1 ARG 97 HB3 -0.07 0.02 -0.04 -0.04 1.80 1.67 3kp1G1 ARG 97 HG2 -0.72 -0.01 -0.04 -0.04 1.67 0.87 3kp1G1 ARG 97 HG3 -0.39 0.05 0.03 -0.04 1.67 1.31 3kp1G1 ARG 97 HD2 -0.24 0.24 0.08 -0.04 3.22 3.25 3kp1G1 ARG 97 HD3 -0.14 -0.03 0.04 -0.04 3.22 3.05 3kp1G1 GLU 98 H 0.03 0.06 -0.34 -0.55 8.60 7.80 3kp1G1 GLU 98 HA 0.07 0.08 0.50 -0.75 4.29 4.18 3kp1G1 GLU 98 HB2 0.03 0.02 0.09 -0.04 2.09 2.19 3kp1G1 GLU 98 HB3 0.05 0.07 0.00 -0.04 1.99 2.07 3kp1G1 GLU 98 HG2 0.01 -0.09 0.01 -0.04 2.34 2.23 3kp1G1 GLU 98 HG3 0.01 0.02 0.06 -0.04 2.34 2.38 3kp1G1 ALA 99 H 0.05 0.62 -0.14 -0.55 8.40 8.39 3kp1G1 ALA 99 HA 0.06 0.03 0.38 -0.75 4.34 4.06 3kp1G1 ALA 99 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.37 3kp1G1 GLY 100 H 0.24 0.66 -0.15 -0.55 8.43 8.64 3kp1G1 GLY 100 HA2 -0.07 0.01 0.37 -0.51 4.01 3.80 3kp1G1 GLY 100 HA3 0.25 0.03 0.24 -0.51 4.01 4.02 3kp1G1 LEU 101 H 0.24 0.79 -0.04 -0.55 8.37 8.80 3kp1G1 LEU 101 HA 0.13 -0.04 0.44 -0.75 4.35 4.12 3kp1G1 LEU 101 HB2 0.09 0.08 0.18 -0.04 1.64 1.95 3kp1G1 LEU 101 HB3 0.07 -0.04 -0.01 -0.04 1.64 1.62 3kp1G1 LEU 101 HG 0.15 0.25 0.12 -0.04 1.64 2.12 3kp1G1 LEU 101 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.88 3kp1G1 LEU 101 HD23 0.13 -0.03 0.01 -0.04 0.89 0.96 3kp1G1 ALA 102 H 0.09 0.58 -0.25 -0.55 8.40 8.28 3kp1G1 ALA 102 HA -0.01 0.00 0.36 -0.75 4.34 3.94 3kp1G1 ALA 102 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 3kp1G1 LEU 103 H 0.00 0.57 -0.11 -0.55 8.37 8.29 3kp1G1 LEU 103 HA -0.15 0.18 0.46 -0.75 4.35 4.09 3kp1G1 LEU 103 HB2 -0.10 0.09 0.15 -0.04 1.64 1.74 3kp1G1 LEU 103 HB3 -0.15 -0.08 -0.02 -0.04 1.64 1.34 3kp1G1 LEU 103 HG -0.20 0.15 0.06 -0.04 1.64 1.61 3kp1G1 LEU 103 HD13 -0.33 -0.03 -0.18 -0.04 0.93 0.35 3kp1G1 LEU 103 HD23 -1.34 0.06 -0.08 -0.04 0.89 -0.51 3kp1G1 SER 104 H 0.07 0.52 -0.27 -0.55 8.46 8.24 3kp1G1 SER 104 HA 0.15 0.00 0.20 -0.75 4.49 4.09 3kp1G1 SER 104 HB2 0.06 -0.11 0.10 -0.04 3.95 3.96 3kp1G1 SER 104 HB3 0.04 -0.00 0.09 -0.04 3.93 4.02 3kp1G1 GLU 105 H 0.08 0.39 -0.50 -0.55 8.60 8.02 3kp1G1 GLU 105 HA 0.05 0.12 0.79 -0.75 4.29 4.49 3kp1G1 GLU 105 HB2 0.02 0.07 0.10 -0.04 2.09 2.24 3kp1G1 GLU 105 HB3 0.02 -0.06 0.15 -0.04 1.99 2.05 3kp1G1 GLU 105 HG2 0.03 -0.05 -0.02 -0.04 2.34 2.26 3kp1G1 GLU 105 HG3 0.05 -0.01 -0.13 -0.04 2.34 2.21 3kp1G1 GLY 106 H 0.21 0.44 -0.24 -0.55 8.43 8.29 3kp1G1 GLY 106 HA2 0.31 0.02 0.26 -0.51 4.01 4.09 3kp1G1 GLY 106 HA3 0.10 0.08 0.44 -0.51 4.01 4.12 3kp1G1 LYS 107 H 0.04 0.51 0.03 -0.55 8.42 8.45 3kp1G1 LYS 107 HA -0.06 0.13 0.92 -0.75 4.32 4.56 3kp1G1 LYS 107 HB2 -0.25 0.12 -0.03 -0.04 1.87 1.67 3kp1G1 LYS 107 HB3 -0.85 -0.03 -0.11 -0.04 1.79 0.76 3kp1G1 LYS 107 HG2 -0.19 -0.03 0.01 -0.04 1.46 1.21 3kp1G1 LYS 107 HG3 -0.12 0.09 -0.17 -0.04 1.46 1.22 3kp1G1 LYS 107 HD2 -0.47 -0.02 -0.03 -0.04 1.69 1.12 3kp1G1 LYS 107 HD3 -0.16 0.00 -0.03 -0.04 1.68 1.45 3kp1G1 LYS 107 HE2 -0.10 0.04 -0.05 -0.04 2.99 2.85 3kp1G1 LYS 107 HE3 -0.19 -0.01 -0.03 -0.04 2.99 2.72 3kp1G1 TYR 108 H -0.10 0.17 0.14 -0.55 8.29 7.95 3kp1G1 TYR 108 HA -0.06 -0.00 0.33 -0.75 4.56 4.07 3kp1G1 TYR 108 HB2 -0.28 0.31 0.07 -0.04 3.06 3.11 3kp1G1 TYR 108 HB3 -0.19 -0.02 0.14 -0.04 2.98 2.87 3kp1G1 TYR 108 HD2 -0.09 0.01 -0.06 -0.04 7.15 6.98 3kp1G1 TYR 108 HE2 -0.04 0.02 -0.06 -0.04 6.85 6.73 3kp1G1 TRP 109 H 0.18 0.18 -0.46 -0.55 7.97 7.33 3kp1G1 TRP 109 HA 0.03 0.13 0.44 -0.75 4.62 4.46 3kp1G1 TRP 109 HB2 0.00 0.04 -0.05 -0.04 3.23 3.18 3kp1G1 TRP 109 HB3 0.00 0.05 -0.07 -0.04 3.23 3.18 3kp1G1 TRP 109 HD1 -0.01 -0.04 -0.32 -0.04 7.22 6.82 3kp1G1 TRP 109 HE1 -0.01 0.43 0.08 -0.04 10.20 10.65 3kp1G1 TRP 109 HE3 -0.00 -0.02 -0.03 -0.04 7.59 7.50 3kp1G1 TRP 109 HZ2 -0.03 0.03 -0.07 -0.04 7.44 7.34 3kp1G1 TRP 109 HZ3 -0.01 -0.00 -0.08 -0.04 7.13 6.99 3kp1G1 TRP 109 HH2 -0.02 -0.05 -0.06 -0.04 7.19 7.02 3kp1G1 ASP 110 H 0.17 0.06 -0.13 -0.55 8.40 7.96 3kp1G1 ASP 110 HA 0.11 0.16 0.48 -0.75 4.63 4.63 3kp1G1 ASP 111 H 0.08 -0.01 -0.40 -0.55 8.40 7.53 3kp1G1 ASP 111 HA 0.02 0.08 0.43 -0.75 4.63 4.41 3kp1G1 ASP 111 HB2 -0.01 0.20 0.10 -0.04 2.71 2.95 3kp1G1 ASP 111 HB3 -0.04 0.05 -0.03 -0.04 2.70 2.64 3kp1G1 ALA 112 H -0.01 0.39 -0.12 -0.55 8.40 8.12 3kp1G1 ALA 112 HA -0.06 0.03 0.40 -0.75 4.34 3.96 3kp1G1 ALA 112 HB3 -0.02 0.02 0.06 -0.04 1.41 1.42 3kp1G1 ILE 113 H 0.12 0.44 -0.26 -0.55 8.25 8.01 3kp1G1 ILE 113 HA 0.07 0.04 0.39 -0.75 4.18 3.93 3kp1G1 ILE 113 HB 0.09 0.02 0.10 -0.04 1.89 2.05 3kp1G1 ILE 113 HG12 0.10 0.03 0.02 -0.04 1.49 1.60 3kp1G1 ILE 113 HG13 0.21 0.06 0.06 -0.04 1.21 1.49 3kp1G1 ILE 113 HG23 0.04 -0.01 -0.03 -0.04 0.93 0.89 3kp1G1 ILE 113 HD13 0.09 -0.05 -0.05 -0.04 0.88 0.83 3kp1G1 GLN 114 H 0.04 0.19 -0.63 -0.55 8.47 7.51 3kp1G1 GLN 114 HA 0.02 0.02 0.29 -0.75 4.36 3.94 3kp1G1 GLN 114 HB2 0.01 0.23 0.17 -0.04 2.15 2.51 3kp1G1 GLN 114 HB3 0.01 -0.09 0.06 -0.04 2.02 1.96 3kp1G1 GLN 114 HG2 0.02 -0.06 -0.02 -0.04 2.40 2.29 3kp1G1 GLN 114 HG3 0.03 0.44 0.04 -0.04 2.39 2.87 3kp1G1 GLN 114 HE21 0.02 -0.05 -0.07 -0.04 6.97 6.83 3kp1G1 GLN 114 HE22 0.03 -0.00 -0.09 -0.04 7.69 7.58