============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 17 1.000 7.343 -8.844 -6.977 -99.200 -91.000 HIS 19 0.900 14.059 -5.912 -13.973 -99.200 -91.000 PHE 24 1.000 7.478 -2.024 -6.209 -99.200 -91.000 PHE 41 1.000 6.828 -8.279 3.773 -99.200 -91.000 TRP 61 1.040 2.494 3.395 -4.409 -99.200 -91.000 TRP6 61 1.020 4.544 2.553 -5.217 -99.200 -91.000 TYR 62 0.840 -2.766 1.193 0.669 -99.200 -91.000 HIS 73 0.900 -12.623 6.229 -9.582 -99.200 -91.000 PHE 82 1.000 -6.523 -6.723 -14.951 -99.200 -91.000 PHE 87 1.000 -4.394 -0.041 -5.066 -99.200 -91.000 TYR 97 0.840 -7.311 15.440 1.062 -99.200 -91.000 HIS 99 0.900 -10.599 12.561 -4.934 -99.200 -91.000 PHE 111 1.000 -3.861 -6.216 -2.532 -99.200 -91.000 TYR 119 0.840 5.987 6.176 -2.881 -99.200 -91.000 TRP 120 1.040 9.488 14.228 -0.501 -99.200 -91.000 TRP6 120 1.020 10.420 15.163 1.455 -99.200 -91.000 HIS 125 0.900 17.244 13.557 -6.116 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d93A14 GLY 1 HA2 -0.01 -0.08 0.21 -0.51 4.01 3.62 2d93A14 GLY 1 HA3 -0.01 -0.03 0.13 -0.51 4.01 3.59 2d93A14 SER 2 H -0.01 0.17 0.10 -0.55 8.46 8.16 2d93A14 SER 2 HA -0.01 0.18 0.92 -0.75 4.49 4.82 2d93A14 SER 2 HB2 -0.01 0.07 -0.07 -0.04 3.95 3.90 2d93A14 SER 2 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 2d93A14 SER 3 H -0.02 0.21 0.02 -0.55 8.46 8.13 2d93A14 SER 3 HA -0.03 0.20 0.91 -0.75 4.49 4.82 2d93A14 SER 3 HB2 -0.02 0.02 -0.14 -0.04 3.95 3.76 2d93A14 SER 3 HB3 -0.02 -0.01 0.16 -0.04 3.93 4.02 2d93A14 GLY 4 H -0.04 0.31 0.00 -0.55 8.43 8.16 2d93A14 GLY 4 HA2 -0.06 0.17 0.79 -0.51 4.01 4.40 2d93A14 GLY 4 HA3 -0.04 0.01 0.23 -0.51 4.01 3.70 2d93A14 SER 5 H -0.11 0.17 0.12 -0.55 8.46 8.08 2d93A14 SER 5 HA -0.12 0.11 0.33 -0.75 4.49 4.06 2d93A14 SER 5 HB2 -0.15 -0.04 0.15 -0.04 3.95 3.87 2d93A14 SER 5 HB3 -0.17 -0.00 0.03 -0.04 3.93 3.74 2d93A14 SER 6 H -0.06 0.04 -0.16 -0.55 8.46 7.74 2d93A14 SER 6 HA -0.03 0.01 0.22 -0.75 4.49 3.94 2d93A14 SER 6 HB2 -0.02 -0.02 0.12 -0.04 3.95 3.99 2d93A14 SER 6 HB3 -0.03 -0.04 -0.11 -0.04 3.93 3.71 2d93A14 GLY 7 H -0.04 0.02 -0.44 -0.55 8.43 7.43 2d93A14 GLY 7 HA2 -0.02 0.20 0.95 -0.51 4.01 4.62 2d93A14 GLY 7 HA3 -0.03 0.03 0.21 -0.51 4.01 3.71 2d93A14 ASP 8 H -0.01 0.28 0.10 -0.55 8.40 8.23 2d93A14 ASP 8 HA 0.00 0.13 0.45 -0.75 4.63 4.46 2d93A14 ASP 8 HB2 -0.00 0.06 0.09 -0.04 2.71 2.81 2d93A14 ASP 8 HB3 -0.00 -0.01 0.09 -0.04 2.70 2.74 2d93A14 ASP 9 H -0.00 0.12 -0.18 -0.55 8.40 7.79 2d93A14 ASP 9 HA 0.01 0.21 0.82 -0.75 4.63 4.91 2d93A14 ASP 9 HB2 0.00 -0.05 0.19 -0.04 2.71 2.81 2d93A14 ASP 9 HB3 0.00 0.07 0.03 -0.04 2.70 2.77 2d93A14 ASP 10 H 0.01 0.43 -0.65 -0.55 8.40 7.64 2d93A14 ASP 10 HA 0.01 0.07 0.36 -0.75 4.63 4.32 2d93A14 ASP 10 HB2 0.06 0.01 0.04 -0.04 2.71 2.79 2d93A14 ASP 10 HB3 0.01 0.09 0.08 -0.04 2.70 2.84 2d93A14 ILE 11 H 0.03 0.13 -0.25 -0.55 8.25 7.61 2d93A14 ILE 11 HA 0.03 0.14 0.43 -0.75 4.18 4.02 2d93A14 ILE 11 HB 0.01 -0.06 0.11 -0.04 1.89 1.91 2d93A14 ILE 11 HG12 0.02 0.06 -0.02 -0.04 1.49 1.51 2d93A14 ILE 11 HG13 0.03 -0.00 0.02 -0.04 1.21 1.22 2d93A14 ILE 11 HG23 0.00 0.02 -0.16 -0.04 0.93 0.75 2d93A14 ILE 11 HD13 0.01 0.03 -0.01 -0.04 0.88 0.86 2d93A14 GLU 12 H 0.01 0.09 -0.11 -0.55 8.60 8.05 2d93A14 GLU 12 HA 0.01 0.04 0.32 -0.75 4.29 3.91 2d93A14 GLU 12 HB2 0.01 0.05 0.12 -0.04 2.09 2.23 2d93A14 GLU 12 HB3 0.01 0.05 -0.02 -0.04 1.99 1.99 2d93A14 GLU 12 HG2 0.01 -0.05 0.07 -0.04 2.34 2.33 2d93A14 GLU 12 HG3 0.01 0.03 0.05 -0.04 2.34 2.38 2d93A14 GLN 13 H 0.02 0.35 -0.28 -0.55 8.47 8.02 2d93A14 GLN 13 HA 0.04 0.03 0.33 -0.75 4.36 4.01 2d93A14 GLN 13 HB2 0.01 0.01 -0.02 -0.04 2.15 2.10 2d93A14 GLN 13 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 2d93A14 GLN 13 HG2 0.02 -0.00 0.06 -0.04 2.40 2.43 2d93A14 GLN 13 HG3 0.01 0.08 0.01 -0.04 2.39 2.45 2d93A14 GLN 13 HE21 -0.00 0.17 -0.16 -0.04 6.97 6.93 2d93A14 GLN 13 HE22 -0.02 -0.04 -0.14 -0.04 7.69 7.44 2d93A14 LEU 14 H 0.04 0.42 -0.23 -0.55 8.37 8.05 2d93A14 LEU 14 HA 0.11 -0.01 0.37 -0.75 4.35 4.07 2d93A14 LEU 14 HB2 0.04 0.12 0.32 -0.04 1.64 2.08 2d93A14 LEU 14 HB3 0.03 -0.06 -0.01 -0.04 1.64 1.57 2d93A14 LEU 14 HG 0.07 -0.04 0.08 -0.04 1.64 1.71 2d93A14 LEU 14 HD13 0.14 -0.05 -0.08 -0.04 0.93 0.89 2d93A14 LEU 14 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.90 2d93A14 LEU 15 H 0.03 0.71 -0.05 -0.55 8.37 8.52 2d93A14 LEU 15 HA -0.03 -0.01 0.33 -0.75 4.35 3.89 2d93A14 LEU 15 HB2 0.01 0.08 0.17 -0.04 1.64 1.87 2d93A14 LEU 15 HB3 -0.00 -0.04 -0.00 -0.04 1.64 1.56 2d93A14 LEU 15 HG -0.01 0.10 0.00 -0.04 1.64 1.70 2d93A14 LEU 15 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.77 2d93A14 LEU 15 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.76 2d93A14 GLU 16 H 0.05 0.47 0.01 -0.55 8.60 8.58 2d93A14 GLU 16 HA 0.07 -0.03 0.33 -0.75 4.29 3.90 2d93A14 GLU 16 HB2 0.08 -0.04 0.05 -0.04 2.09 2.13 2d93A14 GLU 16 HB3 0.04 -0.04 0.12 -0.04 1.99 2.07 2d93A14 GLU 16 HG2 0.07 0.17 0.23 -0.04 2.34 2.77 2d93A14 GLU 16 HG3 0.12 0.12 -0.03 -0.04 2.34 2.51 2d93A14 PHE 17 H 0.20 0.39 -0.72 -0.55 8.34 7.66 2d93A14 PHE 17 HA 0.04 -0.01 0.56 -0.75 4.62 4.45 2d93A14 PHE 17 HB2 0.01 -0.08 0.08 -0.04 3.15 3.12 2d93A14 PHE 17 HB3 -0.00 0.23 0.26 -0.04 3.06 3.51 2d93A14 PHE 17 HD2 -0.01 0.03 0.03 -0.04 7.28 7.30 2d93A14 PHE 17 HE2 0.06 -0.01 -0.02 -0.04 7.38 7.36 2d93A14 PHE 17 HZ 0.07 0.03 0.03 -0.04 7.32 7.41 2d93A14 MET 18 H 0.01 0.76 0.25 -0.55 8.47 8.95 2d93A14 MET 18 HA -0.48 -0.06 0.37 -0.75 4.52 3.60 2d93A14 MET 18 HB2 -0.18 0.11 0.15 -0.04 2.15 2.19 2d93A14 MET 18 HB3 -0.35 -0.04 -0.06 -0.04 2.03 1.53 2d93A14 MET 18 HG2 -1.88 -0.05 -0.02 -0.04 2.63 0.64 2d93A14 MET 18 HG3 -0.25 0.05 0.02 -0.04 2.56 2.33 2d93A14 MET 18 HE3 -0.48 -0.01 -0.05 -0.04 2.10 1.52 2d93A14 HIS 19 H 0.03 0.40 -0.58 -0.55 8.41 7.72 2d93A14 HIS 19 HA -0.00 0.06 0.31 -0.75 4.63 4.24 2d93A14 HIS 19 HB2 -0.01 -0.10 -0.01 -0.04 3.26 3.10 2d93A14 HIS 19 HB3 -0.02 0.23 0.05 -0.04 3.20 3.42 2d93A14 HIS 19 HD2 0.00 0.02 -0.05 -0.04 6.97 6.90 2d93A14 HIS 19 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67 2d93A14 GLN 20 H -0.15 0.44 -0.22 -0.55 8.47 7.98 2d93A14 GLN 20 HA -0.30 -0.02 0.43 -0.75 4.36 3.71 2d93A14 GLN 20 HB2 -0.20 0.18 0.21 -0.04 2.15 2.30 2d93A14 GLN 20 HB3 -0.07 -0.10 0.05 -0.04 2.02 1.86 2d93A14 GLN 20 HG2 -0.04 -0.07 0.07 -0.04 2.40 2.33 2d93A14 GLN 20 HG3 0.01 0.18 0.21 -0.04 2.39 2.75 2d93A14 GLN 20 HE21 0.07 0.00 0.01 -0.04 6.97 7.01 2d93A14 GLN 20 HE22 0.09 -0.06 0.01 -0.04 7.69 7.69 2d93A14 LEU 21 H -0.27 0.25 -0.18 -0.55 8.37 7.63 2d93A14 LEU 21 HA -0.07 0.09 0.57 -0.75 4.35 4.20 2d93A14 LEU 21 HB2 0.04 -0.04 0.12 -0.04 1.64 1.72 2d93A14 LEU 21 HB3 -0.05 0.02 0.18 -0.04 1.64 1.75 2d93A14 LEU 21 HG -0.68 0.10 0.04 -0.04 1.64 1.06 2d93A14 LEU 21 HD13 0.06 0.00 0.01 -0.04 0.93 0.96 2d93A14 LEU 21 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 2d93A14 PRO 22 HA 0.01 0.16 0.44 -0.51 4.44 4.54 2d93A14 PRO 22 HB2 0.03 0.01 -0.02 -0.04 2.28 2.25 2d93A14 PRO 22 HB3 0.01 0.07 0.11 -0.04 2.02 2.16 2d93A14 PRO 22 HG2 0.02 -0.01 0.07 -0.04 2.03 2.07 2d93A14 PRO 22 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 2d93A14 PRO 22 HD2 -0.01 0.10 0.31 -0.04 3.68 4.04 2d93A14 PRO 22 HD3 -0.01 0.25 0.28 -0.04 3.65 4.12 2d93A14 ALA 23 H -0.00 0.27 0.00 -0.55 8.40 8.12 2d93A14 ALA 23 HA 0.07 0.04 0.35 -0.75 4.34 4.05 2d93A14 ALA 23 HB3 -0.03 0.01 0.03 -0.04 1.41 1.39 2d93A14 PHE 24 H 0.05 0.09 -0.48 -0.55 8.34 7.43 2d93A14 PHE 24 HA 0.18 0.05 0.58 -0.75 4.62 4.67 2d93A14 PHE 24 HB2 -0.07 0.22 0.15 -0.04 3.15 3.41 2d93A14 PHE 24 HB3 0.02 -0.04 -0.12 -0.04 3.06 2.87 2d93A14 PHE 24 HD2 0.03 0.03 -0.01 -0.04 7.28 7.29 2d93A14 PHE 24 HE2 0.14 -0.00 -0.10 -0.04 7.38 7.38 2d93A14 PHE 24 HZ -0.19 -0.02 -0.10 -0.04 7.32 6.97 2d93A14 ALA 25 H 0.13 0.48 -0.06 -0.55 8.40 8.40 2d93A14 ALA 25 HA 0.14 -0.02 0.32 -0.75 4.34 4.03 2d93A14 ALA 25 HB3 0.04 0.02 0.10 -0.04 1.41 1.54 2d93A14 ASN 26 H 0.10 0.28 -0.64 -0.55 8.53 7.72 2d93A14 ASN 26 HA 0.05 -0.06 0.30 -0.75 4.76 4.29 2d93A14 ASN 26 HB2 0.07 0.12 0.01 -0.04 2.88 3.04 2d93A14 ASN 26 HB3 0.02 -0.10 -0.03 -0.04 2.79 2.65 2d93A14 ASN 26 HD21 0.03 -0.03 0.02 -0.04 7.03 7.01 2d93A14 ASN 26 HD22 0.03 -0.07 -0.02 -0.04 7.74 7.64 2d93A14 MET 27 H 0.12 0.36 -0.26 -0.55 8.47 8.14 2d93A14 MET 27 HA 0.02 0.05 0.72 -0.75 4.52 4.56 2d93A14 MET 27 HB2 0.03 -0.14 0.08 -0.04 2.15 2.08 2d93A14 MET 27 HB3 0.03 -0.03 0.05 -0.04 2.03 2.03 2d93A14 MET 27 HG2 0.17 0.27 -0.01 -0.04 2.63 3.02 2d93A14 MET 27 HG3 0.17 -0.15 -0.08 -0.04 2.56 2.46 2d93A14 MET 27 HE3 0.41 -0.04 -0.04 -0.04 2.10 2.39 2d93A14 THR 28 H 0.01 0.02 0.14 -0.55 8.28 7.91 2d93A14 THR 28 HA 0.02 0.29 0.60 -0.75 4.39 4.55 2d93A14 THR 28 HB 0.00 0.14 0.11 -0.04 4.32 4.53 2d93A14 THR 28 HG23 -0.01 -0.04 -0.03 -0.04 1.22 1.10 2d93A14 MET 29 H -0.01 0.19 0.12 -0.55 8.47 8.24 2d93A14 MET 29 HA -0.01 0.11 0.31 -0.75 4.52 4.18 2d93A14 MET 29 HB2 -0.02 0.07 0.14 -0.04 2.15 2.29 2d93A14 MET 29 HB3 -0.02 -0.01 0.03 -0.04 2.03 2.00 2d93A14 MET 29 HG2 -0.01 -0.03 -0.06 -0.04 2.63 2.48 2d93A14 MET 29 HG3 -0.02 0.03 0.02 -0.04 2.56 2.54 2d93A14 MET 29 HE3 -0.02 0.00 -0.03 -0.04 2.10 2.02 2d93A14 SER 30 H -0.01 0.08 -0.21 -0.55 8.46 7.77 2d93A14 SER 30 HA -0.01 0.04 0.28 -0.75 4.49 4.04 2d93A14 SER 30 HB2 -0.02 -0.06 0.05 -0.04 3.95 3.88 2d93A14 SER 30 HB3 -0.02 0.11 -0.05 -0.04 3.93 3.92 2d93A14 VAL 31 H -0.02 0.08 -0.21 -0.55 8.24 7.54 2d93A14 VAL 31 HA -0.03 0.05 0.26 -0.75 4.13 3.65 2d93A14 VAL 31 HB 0.01 0.10 0.03 -0.04 2.12 2.22 2d93A14 VAL 31 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.82 2d93A14 VAL 31 HG23 -0.06 -0.01 -0.02 -0.04 0.95 0.81 2d93A14 ARG 32 H 0.01 0.40 -0.34 -0.55 8.46 7.98 2d93A14 ARG 32 HA -0.00 0.00 0.30 -0.75 4.34 3.89 2d93A14 ARG 32 HB2 -0.02 0.07 0.19 -0.04 1.90 2.10 2d93A14 ARG 32 HB3 -0.08 -0.07 -0.02 -0.04 1.80 1.58 2d93A14 ARG 32 HG2 -0.03 -0.02 -0.11 -0.04 1.67 1.47 2d93A14 ARG 32 HG3 0.03 0.26 -0.18 -0.04 1.67 1.74 2d93A14 ARG 32 HD2 -0.01 -0.15 -0.11 -0.04 3.22 2.91 2d93A14 ARG 32 HD3 -0.05 -0.02 -0.17 -0.04 3.22 2.95 2d93A14 ARG 33 H -0.02 0.58 0.03 -0.55 8.46 8.51 2d93A14 ARG 33 HA -0.02 -0.07 0.32 -0.75 4.34 3.83 2d93A14 ARG 33 HB2 -0.01 0.18 0.12 -0.04 1.90 2.14 2d93A14 ARG 33 HB3 -0.01 -0.01 -0.06 -0.04 1.80 1.68 2d93A14 ARG 33 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.57 2d93A14 ARG 33 HG3 -0.01 -0.00 0.01 -0.04 1.67 1.63 2d93A14 ARG 33 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 2d93A14 ARG 33 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.15 2d93A14 GLU 34 H -0.01 0.50 -0.29 -0.55 8.60 8.26 2d93A14 GLU 34 HA -0.01 -0.05 0.36 -0.75 4.29 3.84 2d93A14 GLU 34 HB2 -0.01 0.20 0.11 -0.04 2.09 2.35 2d93A14 GLU 34 HB3 -0.02 -0.05 0.03 -0.04 1.99 1.91 2d93A14 GLU 34 HG2 -0.02 0.10 0.04 -0.04 2.34 2.42 2d93A14 GLU 34 HG3 -0.03 -0.03 -0.09 -0.04 2.34 2.14 2d93A14 LEU 35 H 0.02 0.64 -0.12 -0.55 8.37 8.36 2d93A14 LEU 35 HA 0.06 -0.02 0.39 -0.75 4.35 4.03 2d93A14 LEU 35 HB2 0.03 0.12 0.19 -0.04 1.64 1.94 2d93A14 LEU 35 HB3 0.12 -0.08 -0.05 -0.04 1.64 1.58 2d93A14 LEU 35 HG 0.10 0.18 0.02 -0.04 1.64 1.91 2d93A14 LEU 35 HD13 0.26 -0.04 -0.16 -0.04 0.93 0.94 2d93A14 LEU 35 HD23 0.33 -0.03 -0.06 -0.04 0.89 1.08 2d93A14 CYS 36 H -0.03 0.55 -0.02 -0.55 8.50 8.45 2d93A14 CYS 36 HA -0.08 -0.01 0.32 -0.75 4.58 4.05 2d93A14 CYS 36 HB2 -0.03 -0.01 0.06 -0.04 2.97 2.95 2d93A14 CYS 36 HB3 -0.02 0.07 0.01 -0.04 2.97 2.99 2d93A14 SER 37 H -0.01 0.35 -0.72 -0.55 8.46 7.53 2d93A14 SER 37 HA -0.01 -0.01 0.47 -0.75 4.49 4.19 2d93A14 SER 37 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 2d93A14 SER 37 HB3 -0.00 0.14 0.10 -0.04 3.93 4.13 2d93A14 VAL 38 H -0.01 0.51 -0.02 -0.55 8.24 8.18 2d93A14 VAL 38 HA -0.01 0.15 0.87 -0.75 4.13 4.38 2d93A14 VAL 38 HB 0.02 -0.16 0.23 -0.04 2.12 2.17 2d93A14 VAL 38 HG13 0.01 0.02 -0.12 -0.04 0.97 0.84 2d93A14 VAL 38 HG23 0.04 0.03 0.05 -0.04 0.95 1.03 2d93A14 MET 39 H -0.08 0.27 -0.37 -0.55 8.47 7.74 2d93A14 MET 39 HA -0.09 0.12 0.79 -0.75 4.52 4.59 2d93A14 MET 39 HB2 -0.19 0.05 0.09 -0.04 2.15 2.06 2d93A14 MET 39 HB3 -0.28 -0.04 -0.07 -0.04 2.03 1.61 2d93A14 MET 39 HG2 -0.01 0.08 -0.41 -0.04 2.63 2.25 2d93A14 MET 39 HG3 -0.07 -0.12 -0.48 -0.04 2.56 1.86 2d93A14 MET 39 HE3 -0.06 -0.02 -0.11 -0.04 2.10 1.88 2d93A14 ILE 40 H -0.14 0.64 0.39 -0.55 8.25 8.59 2d93A14 ILE 40 HA -0.14 0.10 0.61 -0.75 4.18 3.99 2d93A14 ILE 40 HB -0.08 -0.08 0.11 -0.04 1.89 1.80 2d93A14 ILE 40 HG12 -0.02 -0.04 -0.01 -0.04 1.49 1.38 2d93A14 ILE 40 HG13 -0.04 0.05 -0.07 -0.04 1.21 1.10 2d93A14 ILE 40 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 2d93A14 ILE 40 HD13 -0.05 0.09 -0.02 -0.04 0.88 0.86 2d93A14 PHE 41 H 0.05 0.14 0.21 -0.55 8.34 8.19 2d93A14 PHE 41 HA 0.00 0.17 0.91 -0.75 4.62 4.95 2d93A14 PHE 41 HB2 -0.00 -0.02 0.17 -0.04 3.15 3.26 2d93A14 PHE 41 HB3 -0.00 -0.02 -0.01 -0.04 3.06 2.98 2d93A14 PHE 41 HD2 -0.02 -0.01 0.03 -0.04 7.28 7.24 2d93A14 PHE 41 HE2 -0.03 -0.01 -0.02 -0.04 7.38 7.28 2d93A14 PHE 41 HZ -0.03 -0.03 -0.03 -0.04 7.32 7.19 2d93A14 GLU 42 H 0.20 0.33 0.25 -0.55 8.60 8.84 2d93A14 GLU 42 HA 0.12 0.06 0.71 -0.75 4.29 4.43 2d93A14 GLU 42 HB2 0.15 0.16 -0.08 -0.04 2.09 2.28 2d93A14 GLU 42 HB3 0.17 -0.05 -0.11 -0.04 1.99 1.96 2d93A14 GLU 42 HG2 0.10 0.05 0.07 -0.04 2.34 2.51 2d93A14 GLU 42 HG3 0.08 -0.04 -0.49 -0.04 2.34 1.85 2d93A14 VAL 43 H 0.10 0.22 0.12 -0.55 8.24 8.13 2d93A14 VAL 43 HA 0.10 0.24 1.01 -0.75 4.13 4.72 2d93A14 VAL 43 HB 0.02 -0.04 0.01 -0.04 2.12 2.08 2d93A14 VAL 43 HG13 -0.01 0.06 -0.30 -0.04 0.97 0.68 2d93A14 VAL 43 HG23 0.00 -0.03 -0.24 -0.04 0.95 0.64 2d93A14 VAL 44 H 0.17 0.71 0.21 -0.55 8.24 8.79 2d93A14 VAL 44 HA 0.09 0.09 0.80 -0.75 4.13 4.35 2d93A14 VAL 44 HB 0.25 -0.04 0.08 -0.04 2.12 2.37 2d93A14 VAL 44 HG13 0.07 -0.04 -0.10 -0.04 0.97 0.86 2d93A14 VAL 44 HG23 0.18 -0.00 -0.17 -0.04 0.95 0.92 2d93A14 GLU 45 H 0.04 0.19 0.20 -0.55 8.60 8.49 2d93A14 GLU 45 HA 0.02 0.03 0.74 -0.75 4.29 4.33 2d93A14 GLU 45 HB2 0.02 0.02 0.16 -0.04 2.09 2.25 2d93A14 GLU 45 HB3 0.01 0.03 -0.00 -0.04 1.99 1.98 2d93A14 GLU 45 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 2d93A14 GLU 45 HG3 0.01 0.06 -0.04 -0.04 2.34 2.33 2d93A14 GLN 46 H 0.03 0.04 0.09 -0.55 8.47 8.09 2d93A14 GLN 46 HA 0.02 0.08 0.69 -0.75 4.36 4.40 2d93A14 GLN 46 HB2 0.01 0.12 0.01 -0.04 2.15 2.25 2d93A14 GLN 46 HB3 0.01 -0.02 0.08 -0.04 2.02 2.05 2d93A14 GLN 46 HG2 0.02 -0.15 0.17 -0.04 2.40 2.40 2d93A14 GLN 46 HG3 0.01 0.08 0.04 -0.04 2.39 2.48 2d93A14 GLN 46 HE21 0.01 -0.03 0.03 -0.04 6.97 6.94 2d93A14 GLN 46 HE22 0.00 0.02 0.02 -0.04 7.69 7.70 2d93A14 ALA 47 H 0.02 0.10 0.08 -0.55 8.40 8.06 2d93A14 ALA 47 HA 0.03 0.20 0.17 -0.75 4.34 3.99 2d93A14 ALA 47 HB3 0.02 -0.02 -0.28 -0.04 1.41 1.09 2d93A14 GLY 48 H 0.01 0.14 -0.20 -0.55 8.43 7.84 2d93A14 GLY 48 HA2 -0.02 0.23 0.23 -0.51 4.01 3.95 2d93A14 GLY 48 HA3 -0.01 0.03 0.26 -0.51 4.01 3.78 2d93A14 ALA 49 H 0.00 -0.04 -0.55 -0.55 8.40 7.27 2d93A14 ALA 49 HA -0.02 0.11 0.56 -0.75 4.34 4.24 2d93A14 ALA 49 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 2d93A14 ILE 50 H -0.04 0.14 0.16 -0.55 8.25 7.96 2d93A14 ILE 50 HA -0.10 0.30 0.79 -0.75 4.18 4.41 2d93A14 ILE 50 HB -0.06 -0.05 0.14 -0.04 1.89 1.88 2d93A14 ILE 50 HG12 -0.05 -0.03 0.03 -0.04 1.49 1.40 2d93A14 ILE 50 HG13 -0.07 0.08 0.02 -0.04 1.21 1.19 2d93A14 ILE 50 HG23 -0.09 -0.06 -0.08 -0.04 0.93 0.66 2d93A14 ILE 50 HD13 -0.04 0.00 0.06 -0.04 0.88 0.86 2d93A14 ILE 51 H -0.18 0.37 0.06 -0.55 8.25 7.95 2d93A14 ILE 51 HA -0.21 0.13 0.53 -0.75 4.18 3.88 2d93A14 ILE 51 HB -0.31 -0.06 -0.09 -0.04 1.89 1.39 2d93A14 ILE 51 HG12 -0.26 0.00 -0.29 -0.04 1.49 0.90 2d93A14 ILE 51 HG13 -0.39 -0.02 -0.20 -0.04 1.21 0.56 2d93A14 ILE 51 HG23 -0.41 0.00 -0.12 -0.04 0.93 0.36 2d93A14 ILE 51 HD13 -0.30 0.06 -0.26 -0.04 0.88 0.34 2d93A14 LEU 52 H -0.19 0.15 0.18 -0.55 8.37 7.96 2d93A14 LEU 52 HA -0.13 0.21 0.62 -0.75 4.35 4.30 2d93A14 LEU 52 HB2 -0.17 -0.10 -0.06 -0.04 1.64 1.27 2d93A14 LEU 52 HB3 -0.10 0.01 0.12 -0.04 1.64 1.62 2d93A14 LEU 52 HG -0.45 -0.03 -0.74 -0.04 1.64 0.38 2d93A14 LEU 52 HD13 -0.11 -0.01 -0.10 -0.04 0.93 0.67 2d93A14 LEU 52 HD23 -0.21 0.05 0.05 -0.04 0.89 0.74 2d93A14 GLU 53 H -0.06 0.21 0.17 -0.55 8.60 8.38 2d93A14 GLU 53 HA -0.07 0.13 0.97 -0.75 4.29 4.58 2d93A14 GLU 53 HB2 -0.03 -0.02 -0.04 -0.04 2.09 1.96 2d93A14 GLU 53 HB3 -0.03 0.09 -0.04 -0.04 1.99 1.97 2d93A14 GLU 53 HG2 -0.05 0.04 -0.03 -0.04 2.34 2.26 2d93A14 GLU 53 HG3 -0.06 -0.06 -0.48 -0.04 2.34 1.70 2d93A14 ASP 54 H -0.04 0.10 0.01 -0.55 8.40 7.93 2d93A14 ASP 54 HA -0.00 -0.16 0.33 -0.75 4.63 4.04 2d93A14 ASP 54 HB2 0.01 -0.12 -0.04 -0.04 2.71 2.52 2d93A14 ASP 54 HB3 0.00 0.03 0.05 -0.04 2.70 2.74 2d93A14 GLY 55 H 0.00 0.44 0.27 -0.55 8.43 8.60 2d93A14 GLY 55 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 2d93A14 GLY 55 HA3 -0.01 0.16 0.73 -0.51 4.01 4.38 2d93A14 GLN 56 H 0.00 0.08 0.20 -0.55 8.47 8.20 2d93A14 GLN 56 HA -0.01 0.20 0.97 -0.75 4.36 4.77 2d93A14 GLN 56 HB2 -0.01 0.06 -0.11 -0.04 2.15 2.05 2d93A14 GLN 56 HB3 0.01 -0.05 0.19 -0.04 2.02 2.13 2d93A14 GLN 56 HG2 0.04 0.03 -0.25 -0.04 2.40 2.17 2d93A14 GLN 56 HG3 0.01 0.03 0.01 -0.04 2.39 2.40 2d93A14 GLN 56 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 2d93A14 GLN 56 HE22 -0.01 0.06 0.01 -0.04 7.69 7.71 2d93A14 GLU 57 H 0.02 0.20 0.10 -0.55 8.60 8.38 2d93A14 GLU 57 HA 0.29 0.03 0.42 -0.75 4.29 4.28 2d93A14 GLU 57 HB2 0.05 0.01 0.14 -0.04 2.09 2.25 2d93A14 GLU 57 HB3 0.07 -0.01 0.18 -0.04 1.99 2.19 2d93A14 GLU 57 HG2 0.14 0.12 -0.15 -0.04 2.34 2.42 2d93A14 GLU 57 HG3 0.30 -0.03 -0.01 -0.04 2.34 2.56 2d93A14 LEU 58 H 0.11 0.27 0.59 -0.55 8.37 8.80 2d93A14 LEU 58 HA 0.12 -0.04 0.51 -0.75 4.35 4.19 2d93A14 LEU 58 HB2 0.06 0.11 0.22 -0.04 1.64 1.99 2d93A14 LEU 58 HB3 0.14 -0.05 -0.01 -0.04 1.64 1.68 2d93A14 LEU 58 HG 0.06 0.10 0.32 -0.04 1.64 2.08 2d93A14 LEU 58 HD13 0.03 0.01 -0.16 -0.04 0.93 0.77 2d93A14 LEU 58 HD23 0.11 -0.02 0.07 -0.04 0.89 1.02 2d93A14 ASP 59 H 0.10 0.16 0.23 -0.55 8.40 8.34 2d93A14 ASP 59 HA 0.04 0.22 0.89 -0.75 4.63 5.02 2d93A14 ASP 59 HB2 0.03 -0.10 0.24 -0.04 2.71 2.83 2d93A14 ASP 59 HB3 0.05 0.10 -0.06 -0.04 2.70 2.75 2d93A14 SER 60 H 0.06 0.19 -0.04 -0.55 8.46 8.13 2d93A14 SER 60 HA -0.09 0.35 0.52 -0.75 4.49 4.51 2d93A14 SER 60 HB2 -0.14 -0.04 -0.13 -0.04 3.95 3.60 2d93A14 SER 60 HB3 -0.49 -0.02 -0.12 -0.04 3.93 3.26 2d93A14 TRP 61 H -0.15 0.42 0.20 -0.55 7.97 7.89 2d93A14 TRP 61 HA -0.26 -0.07 0.81 -0.75 4.62 4.35 2d93A14 TRP 61 HB2 -0.86 0.06 -0.05 -0.04 3.23 2.33 2d93A14 TRP 61 HB3 -0.64 -0.01 0.07 -0.04 3.23 2.61 2d93A14 TRP 61 HD1 -0.15 -0.21 -0.16 -0.04 7.22 6.66 2d93A14 TRP 61 HE1 -0.09 -0.10 -0.20 -0.04 10.20 9.77 2d93A14 TRP 61 HE3 -0.28 -0.02 -0.12 -0.04 7.59 7.13 2d93A14 TRP 61 HZ2 -0.15 -0.03 -0.11 -0.04 7.44 7.11 2d93A14 TRP 61 HZ3 0.36 0.01 -0.11 -0.04 7.13 7.34 2d93A14 TRP 61 HH2 -0.30 0.09 -0.19 -0.04 7.19 6.75 2d93A14 TYR 62 H -0.05 0.31 0.37 -0.55 8.29 8.37 2d93A14 TYR 62 HA -0.45 0.51 1.04 -0.75 4.56 4.90 2d93A14 TYR 62 HB2 -0.99 0.10 0.18 -0.04 3.06 2.31 2d93A14 TYR 62 HB3 -0.59 -0.06 -0.04 -0.04 2.98 2.25 2d93A14 TYR 62 HD2 -0.07 -0.00 -0.01 -0.04 7.15 7.03 2d93A14 TYR 62 HE2 -0.00 -0.02 -0.06 -0.04 6.85 6.72 2d93A14 VAL 63 H -0.51 0.36 0.21 -0.55 8.24 7.75 2d93A14 VAL 63 HA -0.62 0.08 1.05 -0.75 4.13 3.89 2d93A14 VAL 63 HB -0.53 -0.05 0.05 -0.04 2.12 1.55 2d93A14 VAL 63 HG13 -0.59 0.05 -0.20 -0.04 0.97 0.20 2d93A14 VAL 63 HG23 -2.25 -0.00 -0.28 -0.04 0.95 -1.62 2d93A14 ILE 64 H -0.10 0.36 0.14 -0.55 8.25 8.09 2d93A14 ILE 64 HA 0.23 0.04 0.40 -0.75 4.18 4.10 2d93A14 ILE 64 HB 0.11 0.05 0.06 -0.04 1.89 2.07 2d93A14 ILE 64 HG12 0.54 -0.03 -0.20 -0.04 1.49 1.77 2d93A14 ILE 64 HG13 0.31 -0.01 -0.13 -0.04 1.21 1.35 2d93A14 ILE 64 HG23 0.14 -0.02 -0.51 -0.04 0.93 0.49 2d93A14 ILE 64 HD13 0.22 0.00 -0.27 -0.04 0.88 0.80 2d93A14 LEU 65 H -0.15 0.40 0.30 -0.55 8.37 8.38 2d93A14 LEU 65 HA 0.20 0.16 0.71 -0.75 4.35 4.67 2d93A14 LEU 65 HB2 -0.13 -0.07 -0.14 -0.04 1.64 1.27 2d93A14 LEU 65 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.53 2d93A14 LEU 65 HG 0.05 0.21 -0.07 -0.04 1.64 1.79 2d93A14 LEU 65 HD13 0.03 -0.04 -0.24 -0.04 0.93 0.65 2d93A14 LEU 65 HD23 0.32 0.00 -0.07 -0.04 0.89 1.10 2d93A14 ASN 66 H -0.25 0.31 0.22 -0.55 8.53 8.26 2d93A14 ASN 66 HA -0.01 0.12 0.60 -0.75 4.76 4.71 2d93A14 ASN 66 HB2 -0.08 0.13 -0.19 -0.04 2.88 2.70 2d93A14 ASN 66 HB3 -0.14 -0.12 0.07 -0.04 2.79 2.56 2d93A14 ASN 66 HD21 -0.07 0.10 0.04 -0.04 7.03 7.05 2d93A14 ASN 66 HD22 -0.03 -0.02 0.04 -0.04 7.74 7.69 2d93A14 GLY 67 H 0.01 0.14 0.18 -0.55 8.43 8.21 2d93A14 GLY 67 HA2 0.03 0.06 0.34 -0.51 4.01 3.93 2d93A14 GLY 67 HA3 -0.01 0.14 0.67 -0.51 4.01 4.30 2d93A14 THR 68 H 0.07 0.12 0.20 -0.55 8.28 8.12 2d93A14 THR 68 HA 0.04 0.21 0.90 -0.75 4.39 4.77 2d93A14 THR 68 HB 0.04 -0.09 0.07 -0.04 4.32 4.29 2d93A14 THR 68 HG23 -0.26 0.03 -0.06 -0.04 1.22 0.89 2d93A14 VAL 69 H -0.06 0.43 0.11 -0.55 8.24 8.17 2d93A14 VAL 69 HA -0.03 0.10 0.98 -0.75 4.13 4.43 2d93A14 VAL 69 HB -0.20 0.01 -0.20 -0.04 2.12 1.69 2d93A14 VAL 69 HG13 0.23 0.00 -0.26 -0.04 0.97 0.90 2d93A14 VAL 69 HG23 0.03 0.01 -0.11 -0.04 0.95 0.83 2d93A14 GLU 70 H -0.11 0.78 0.27 -0.55 8.60 8.99 2d93A14 GLU 70 HA -0.16 0.17 1.06 -0.75 4.29 4.61 2d93A14 GLU 70 HB2 -0.09 -0.06 -0.02 -0.04 2.09 1.88 2d93A14 GLU 70 HB3 -0.08 0.11 0.13 -0.04 1.99 2.10 2d93A14 GLU 70 HG2 -0.08 -0.00 -0.30 -0.04 2.34 1.91 2d93A14 GLU 70 HG3 -0.08 0.04 -0.04 -0.04 2.34 2.22 2d93A14 ILE 71 H -0.16 0.70 0.35 -0.55 8.25 8.59 2d93A14 ILE 71 HA -0.23 0.21 0.98 -0.75 4.18 4.38 2d93A14 ILE 71 HB -0.18 -0.08 0.11 -0.04 1.89 1.70 2d93A14 ILE 71 HG12 -0.43 -0.05 -0.18 -0.04 1.49 0.79 2d93A14 ILE 71 HG13 -0.33 0.01 -0.27 -0.04 1.21 0.58 2d93A14 ILE 71 HG23 -0.44 -0.02 -0.24 -0.04 0.93 0.19 2d93A14 ILE 71 HD13 -0.30 -0.00 -0.13 -0.04 0.88 0.41 2d93A14 SER 72 H -0.23 0.55 0.26 -0.55 8.46 8.50 2d93A14 SER 72 HA -0.08 0.23 1.14 -0.75 4.49 5.02 2d93A14 SER 72 HB2 -0.09 0.04 0.17 -0.04 3.95 4.02 2d93A14 SER 72 HB3 -0.05 0.04 0.01 -0.04 3.93 3.89 2d93A14 HIS 73 H 0.05 0.79 0.38 -0.55 8.41 9.09 2d93A14 HIS 73 HA -0.01 0.15 0.90 -0.75 4.63 4.92 2d93A14 HIS 73 HB2 -0.01 -0.21 0.26 -0.04 3.26 3.26 2d93A14 HIS 73 HB3 0.00 0.02 0.22 -0.04 3.20 3.41 2d93A14 HIS 73 HD2 -0.02 0.00 -0.28 -0.04 6.97 6.63 2d93A14 HIS 73 HE1 0.03 -0.01 -0.09 -0.04 7.75 7.63 2d93A14 PRO 74 HA 0.02 0.14 0.40 -0.51 4.44 4.49 2d93A14 PRO 74 HB2 0.03 0.07 -0.00 -0.04 2.28 2.33 2d93A14 PRO 74 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2d93A14 PRO 74 HG2 0.06 0.03 0.06 -0.04 2.03 2.13 2d93A14 PRO 74 HG3 0.07 0.03 0.01 -0.04 2.03 2.09 2d93A14 PRO 74 HD2 0.18 0.20 0.33 -0.04 3.68 4.36 2d93A14 PRO 74 HD3 0.06 0.07 0.20 -0.04 3.65 3.94 2d93A14 ASP 75 H 0.07 0.02 -0.25 -0.55 8.40 7.70 2d93A14 ASP 75 HA 0.01 0.14 0.50 -0.75 4.63 4.53 2d93A14 ASP 75 HB2 -0.01 0.02 0.07 -0.04 2.71 2.75 2d93A14 ASP 75 HB3 -0.01 -0.11 0.06 -0.04 2.70 2.61 2d93A14 GLY 76 H 0.06 -0.15 -0.10 -0.55 8.43 7.69 2d93A14 GLY 76 HA2 0.02 0.09 0.20 -0.51 4.01 3.81 2d93A14 GLY 76 HA3 0.01 0.20 0.82 -0.51 4.01 4.53 2d93A14 LYS 77 H 0.09 -0.06 0.22 -0.55 8.42 8.11 2d93A14 LYS 77 HA 0.03 0.27 0.96 -0.75 4.32 4.84 2d93A14 LYS 77 HB2 -0.03 0.03 -0.09 -0.04 1.87 1.74 2d93A14 LYS 77 HB3 0.01 -0.07 0.03 -0.04 1.79 1.71 2d93A14 LYS 77 HG2 -0.05 0.00 -0.05 -0.04 1.46 1.32 2d93A14 LYS 77 HG3 0.06 -0.03 -0.07 -0.04 1.46 1.37 2d93A14 LYS 77 HD2 0.01 0.02 0.12 -0.04 1.69 1.81 2d93A14 LYS 77 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 2d93A14 LYS 77 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2d93A14 LYS 77 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2d93A14 VAL 78 H 0.05 0.22 0.11 -0.55 8.24 8.08 2d93A14 VAL 78 HA 0.03 0.27 1.06 -0.75 4.13 4.74 2d93A14 VAL 78 HB 0.01 -0.04 0.15 -0.04 2.12 2.19 2d93A14 VAL 78 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.85 2d93A14 VAL 78 HG23 0.01 -0.04 -0.32 -0.04 0.95 0.55 2d93A14 GLU 79 H 0.02 0.19 0.10 -0.55 8.60 8.36 2d93A14 GLU 79 HA 0.03 0.12 0.72 -0.75 4.29 4.41 2d93A14 GLU 79 HB2 0.03 -0.05 0.09 -0.04 2.09 2.12 2d93A14 GLU 79 HB3 0.00 0.04 -0.07 -0.04 1.99 1.92 2d93A14 GLU 79 HG2 0.06 0.05 -0.00 -0.04 2.34 2.41 2d93A14 GLU 79 HG3 0.15 -0.06 -0.10 -0.04 2.34 2.29 2d93A14 ASN 80 H -0.01 0.19 0.18 -0.55 8.53 8.34 2d93A14 ASN 80 HA -0.20 0.19 1.04 -0.75 4.76 5.03 2d93A14 ASN 80 HB2 -0.24 0.02 0.01 -0.04 2.88 2.62 2d93A14 ASN 80 HB3 -0.07 0.03 0.01 -0.04 2.79 2.72 2d93A14 ASN 80 HD21 0.38 0.00 0.05 -0.04 7.03 7.42 2d93A14 ASN 80 HD22 0.16 0.00 0.08 -0.04 7.74 7.94 2d93A14 LEU 81 H -0.29 0.50 0.26 -0.55 8.37 8.29 2d93A14 LEU 81 HA -0.09 0.16 0.90 -0.75 4.35 4.56 2d93A14 LEU 81 HB2 -0.06 0.02 0.04 -0.04 1.64 1.60 2d93A14 LEU 81 HB3 0.07 -0.00 0.03 -0.04 1.64 1.70 2d93A14 LEU 81 HG -0.08 -0.07 -0.25 -0.04 1.64 1.21 2d93A14 LEU 81 HD13 0.01 0.00 -0.16 -0.04 0.93 0.74 2d93A14 LEU 81 HD23 0.08 0.02 -0.05 -0.04 0.89 0.89 2d93A14 PHE 82 H 0.17 0.16 0.19 -0.55 8.34 8.31 2d93A14 PHE 82 HA 0.06 0.18 0.94 -0.75 4.62 5.04 2d93A14 PHE 82 HB2 0.04 0.06 -0.00 -0.04 3.15 3.20 2d93A14 PHE 82 HB3 0.04 -0.03 0.14 -0.04 3.06 3.17 2d93A14 PHE 82 HD2 0.03 -0.02 -0.04 -0.04 7.28 7.21 2d93A14 PHE 82 HE2 0.02 0.03 -0.06 -0.04 7.38 7.33 2d93A14 PHE 82 HZ 0.02 -0.01 -0.07 -0.04 7.32 7.22 2d93A14 MET 83 H 0.22 0.17 0.15 -0.55 8.47 8.46 2d93A14 MET 83 HA 0.11 -0.01 0.16 -0.75 4.52 4.03 2d93A14 MET 83 HB2 0.09 -0.06 0.13 -0.04 2.15 2.27 2d93A14 MET 83 HB3 0.10 -0.02 0.14 -0.04 2.03 2.21 2d93A14 MET 83 HG2 0.12 0.07 -0.22 -0.04 2.63 2.56 2d93A14 MET 83 HG3 0.09 0.09 -0.30 -0.04 2.56 2.39 2d93A14 MET 83 HE3 0.21 0.08 0.06 -0.04 2.10 2.41 2d93A14 GLY 84 H 0.08 0.38 0.18 -0.55 8.43 8.53 2d93A14 GLY 84 HA2 0.02 -0.02 0.45 -0.51 4.01 3.96 2d93A14 GLY 84 HA3 0.05 0.17 0.97 -0.51 4.01 4.69 2d93A14 ASN 85 H 0.11 0.49 -0.02 -0.55 8.53 8.57 2d93A14 ASN 85 HA 0.08 0.03 0.46 -0.75 4.76 4.58 2d93A14 ASN 85 HB2 0.14 0.07 0.18 -0.04 2.88 3.23 2d93A14 ASN 85 HB3 0.15 0.04 0.09 -0.04 2.79 3.02 2d93A14 ASN 85 HD21 0.12 -0.00 0.12 -0.04 7.03 7.23 2d93A14 ASN 85 HD22 0.11 0.02 0.06 -0.04 7.74 7.89 2d93A14 SER 86 H 0.14 0.18 0.25 -0.55 8.46 8.48 2d93A14 SER 86 HA -0.13 0.09 1.00 -0.75 4.49 4.70 2d93A14 SER 86 HB2 0.13 0.03 0.03 -0.04 3.95 4.10 2d93A14 SER 86 HB3 0.10 0.03 -0.09 -0.04 3.93 3.92 2d93A14 PHE 87 H -0.27 0.74 0.33 -0.55 8.34 8.59 2d93A14 PHE 87 HA 0.20 0.05 0.49 -0.75 4.62 4.60 2d93A14 PHE 87 HB2 0.06 -0.05 0.02 -0.04 3.15 3.14 2d93A14 PHE 87 HB3 0.06 0.11 -0.22 -0.04 3.06 2.98 2d93A14 PHE 87 HD2 0.01 -0.01 -0.39 -0.04 7.28 6.85 2d93A14 PHE 87 HE2 -0.18 -0.01 -0.20 -0.04 7.38 6.94 2d93A14 PHE 87 HZ -0.37 -0.01 -0.20 -0.04 7.32 6.70 2d93A14 GLY 88 H 0.34 0.19 0.03 -0.55 8.43 8.44 2d93A14 GLY 88 HA2 0.36 0.00 0.37 -0.51 4.01 4.23 2d93A14 GLY 88 HA3 0.40 0.02 0.97 -0.51 4.01 4.90 2d93A14 ILE 89 H 0.27 0.14 0.06 -0.55 8.25 8.17 2d93A14 ILE 89 HA 0.06 0.19 0.83 -0.75 4.18 4.51 2d93A14 ILE 89 HB 0.03 0.11 0.05 -0.04 1.89 2.04 2d93A14 ILE 89 HG12 0.03 -0.09 -0.66 -0.04 1.49 0.73 2d93A14 ILE 89 HG13 -0.08 0.00 -0.41 -0.04 1.21 0.69 2d93A14 ILE 89 HG23 0.08 0.12 -0.27 -0.04 0.93 0.82 2d93A14 ILE 89 HD13 0.04 0.07 -0.26 -0.04 0.88 0.70 2d93A14 THR 90 H 0.01 0.21 0.10 -0.55 8.28 8.05 2d93A14 THR 90 HA -0.05 0.22 0.77 -0.75 4.39 4.58 2d93A14 THR 90 HB -0.03 -0.08 0.03 -0.04 4.32 4.20 2d93A14 THR 90 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.10 2d93A14 PRO 91 HA -0.20 0.11 0.15 -0.51 4.44 3.99 2d93A14 PRO 91 HB2 -0.26 0.00 0.04 -0.04 2.28 2.03 2d93A14 PRO 91 HB3 -0.96 0.07 0.07 -0.04 2.02 1.16 2d93A14 PRO 91 HG2 -0.15 0.01 -0.06 -0.04 2.03 1.80 2d93A14 PRO 91 HG3 -0.32 0.06 0.02 -0.04 2.03 1.75 2d93A14 PRO 91 HD2 -0.11 0.06 0.16 -0.04 3.68 3.74 2d93A14 PRO 91 HD3 -0.23 0.17 0.14 -0.04 3.65 3.69 2d93A14 THR 92 H -0.00 -0.02 -0.95 -0.55 8.28 6.76 2d93A14 THR 92 HA 0.07 0.14 0.77 -0.75 4.39 4.61 2d93A14 THR 92 HB -0.05 -0.04 0.02 -0.04 4.32 4.20 2d93A14 THR 92 HG23 0.00 0.02 -0.12 -0.04 1.22 1.08 2d93A14 LEU 93 H -0.58 0.17 0.11 -0.55 8.37 7.52 2d93A14 LEU 93 HA -0.30 0.06 0.21 -0.75 4.35 3.56 2d93A14 LEU 93 HB2 -0.57 -0.05 0.05 -0.04 1.64 1.03 2d93A14 LEU 93 HB3 -0.43 -0.01 -0.02 -0.04 1.64 1.14 2d93A14 LEU 93 HG -2.58 0.04 0.07 -0.04 1.64 -0.87 2d93A14 LEU 93 HD13 -1.32 0.00 -0.00 -0.04 0.93 -0.43 2d93A14 LEU 93 HD23 -0.53 0.01 -0.03 -0.04 0.89 0.30 2d93A14 ASP 94 H -0.17 -0.12 -0.70 -0.55 8.40 6.86 2d93A14 ASP 94 HA -0.12 -0.08 0.30 -0.75 4.63 3.98 2d93A14 ASP 94 HB2 -0.08 0.00 -0.03 -0.04 2.71 2.56 2d93A14 ASP 94 HB3 -0.08 0.07 -0.03 -0.04 2.70 2.62 2d93A14 LYS 95 H -0.11 -0.01 0.19 -0.55 8.42 7.94 2d93A14 LYS 95 HA -0.10 0.17 0.59 -0.75 4.32 4.22 2d93A14 LYS 95 HB2 -0.10 -0.06 0.15 -0.04 1.87 1.83 2d93A14 LYS 95 HB3 -0.21 -0.03 -0.03 -0.04 1.79 1.48 2d93A14 LYS 95 HG2 0.06 -0.04 0.03 -0.04 1.46 1.47 2d93A14 LYS 95 HG3 -0.02 0.08 0.07 -0.04 1.46 1.55 2d93A14 LYS 95 HD2 -0.07 0.18 0.02 -0.04 1.69 1.78 2d93A14 LYS 95 HD3 -0.04 -0.06 0.05 -0.04 1.68 1.59 2d93A14 LYS 95 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 2d93A14 LYS 95 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 2d93A14 GLN 96 H -0.16 0.28 0.23 -0.55 8.47 8.26 2d93A14 GLN 96 HA -0.39 0.11 0.82 -0.75 4.36 4.15 2d93A14 GLN 96 HB2 -0.06 0.00 0.13 -0.04 2.15 2.19 2d93A14 GLN 96 HB3 -0.09 0.00 0.02 -0.04 2.02 1.92 2d93A14 GLN 96 HG2 -0.07 -0.03 -0.05 -0.04 2.40 2.21 2d93A14 GLN 96 HG3 -0.12 0.16 -0.86 -0.04 2.39 1.54 2d93A14 GLN 96 HE21 -0.06 0.68 -0.04 -0.04 6.97 7.51 2d93A14 GLN 96 HE22 -0.01 -0.20 0.09 -0.04 7.69 7.52 2d93A14 TYR 97 H -0.38 0.21 0.13 -0.55 8.29 7.70 2d93A14 TYR 97 HA -0.08 0.10 0.94 -0.75 4.56 4.77 2d93A14 TYR 97 HB2 -0.13 0.04 0.04 -0.04 3.06 2.97 2d93A14 TYR 97 HB3 -0.07 -0.02 -0.07 -0.04 2.98 2.78 2d93A14 TYR 97 HD2 0.01 0.01 -0.13 -0.04 7.15 7.01 2d93A14 TYR 97 HE2 0.01 0.02 -0.07 -0.04 6.85 6.77 2d93A14 MET 98 H 0.01 0.37 0.28 -0.55 8.47 8.59 2d93A14 MET 98 HA -0.09 0.08 0.44 -0.75 4.52 4.19 2d93A14 MET 98 HB2 -0.01 0.13 0.28 -0.04 2.15 2.51 2d93A14 MET 98 HB3 -0.03 -0.02 0.30 -0.04 2.03 2.24 2d93A14 MET 98 HG2 -0.06 0.07 -0.18 -0.04 2.63 2.42 2d93A14 MET 98 HG3 -0.04 -0.21 -0.03 -0.04 2.56 2.25 2d93A14 MET 98 HE3 -0.11 0.01 -0.20 -0.04 2.10 1.76 2d93A14 HIS 99 H 0.02 0.16 0.14 -0.55 8.41 8.18 2d93A14 HIS 99 HA 0.06 0.19 0.94 -0.75 4.63 5.07 2d93A14 HIS 99 HB2 0.12 -0.01 0.16 -0.04 3.26 3.49 2d93A14 HIS 99 HB3 0.10 -0.02 0.25 -0.04 3.20 3.49 2d93A14 HIS 99 HD2 0.05 -0.04 0.02 -0.04 6.97 6.96 2d93A14 HIS 99 HE1 0.13 -0.05 -0.02 -0.04 7.75 7.78 2d93A14 GLY 100 H 0.01 0.17 -0.09 -0.55 8.43 7.97 2d93A14 GLY 100 HA2 -0.04 0.12 0.46 -0.51 4.01 4.04 2d93A14 GLY 100 HA3 -0.22 0.06 0.33 -0.51 4.01 3.67 2d93A14 ILE 101 H -0.16 0.76 0.29 -0.55 8.25 8.59 2d93A14 ILE 101 HA -0.12 0.17 0.98 -0.75 4.18 4.46 2d93A14 ILE 101 HB -0.09 0.05 0.21 -0.04 1.89 2.02 2d93A14 ILE 101 HG12 -0.06 -0.00 0.09 -0.04 1.49 1.48 2d93A14 ILE 101 HG13 -0.06 -0.17 -0.23 -0.04 1.21 0.72 2d93A14 ILE 101 HG23 -0.09 0.05 -0.06 -0.04 0.93 0.78 2d93A14 ILE 101 HD13 -0.04 0.03 0.01 -0.04 0.88 0.83 2d93A14 VAL 102 H -0.18 0.30 0.15 -0.55 8.24 7.96 2d93A14 VAL 102 HA -0.26 0.18 0.80 -0.75 4.13 4.09 2d93A14 VAL 102 HB -0.30 -0.23 0.09 -0.04 2.12 1.63 2d93A14 VAL 102 HG13 -0.60 0.02 -0.19 -0.04 0.97 0.16 2d93A14 VAL 102 HG23 -0.35 0.02 -0.16 -0.04 0.95 0.42 2d93A14 ARG 103 H -0.20 0.53 0.23 -0.55 8.46 8.46 2d93A14 ARG 103 HA -0.12 0.24 0.75 -0.75 4.34 4.46 2d93A14 ARG 103 HB2 -0.09 0.05 0.04 -0.04 1.90 1.85 2d93A14 ARG 103 HB3 -0.07 0.05 -0.11 -0.04 1.80 1.63 2d93A14 ARG 103 HG2 -0.09 0.08 -0.08 -0.04 1.67 1.53 2d93A14 ARG 103 HG3 -0.10 -0.06 -0.48 -0.04 1.67 1.00 2d93A14 ARG 103 HD2 -0.05 -0.02 -0.08 -0.04 3.22 3.03 2d93A14 ARG 103 HD3 -0.05 0.13 -0.11 -0.04 3.22 3.15 2d93A14 THR 104 H -0.06 0.59 0.17 -0.55 8.28 8.43 2d93A14 THR 104 HA 0.02 0.04 0.57 -0.75 4.39 4.26 2d93A14 THR 104 HB 0.10 0.00 0.23 -0.04 4.32 4.62 2d93A14 THR 104 HG23 0.14 -0.00 -0.01 -0.04 1.22 1.31 2d93A14 LYS 105 H 0.05 0.36 0.47 -0.55 8.42 8.75 2d93A14 LYS 105 HA -0.00 0.22 0.98 -0.75 4.32 4.77 2d93A14 LYS 105 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 2d93A14 LYS 105 HB3 0.01 -0.02 0.03 -0.04 1.79 1.78 2d93A14 LYS 105 HG2 -0.05 0.01 -0.27 -0.04 1.46 1.11 2d93A14 LYS 105 HG3 -0.06 -0.03 -0.25 -0.04 1.46 1.08 2d93A14 LYS 105 HD2 -0.01 0.03 0.06 -0.04 1.69 1.73 2d93A14 LYS 105 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.57 2d93A14 LYS 105 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2d93A14 LYS 105 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 2d93A14 VAL 106 H 0.05 0.03 0.29 -0.55 8.24 8.06 2d93A14 VAL 106 HA 0.02 0.23 0.86 -0.75 4.13 4.49 2d93A14 VAL 106 HB 0.02 -0.03 0.21 -0.04 2.12 2.28 2d93A14 VAL 106 HG13 0.03 0.07 -0.18 -0.04 0.97 0.85 2d93A14 VAL 106 HG23 0.04 0.04 0.01 -0.04 0.95 1.00 2d93A14 ASP 107 H 0.02 0.14 0.15 -0.55 8.40 8.16 2d93A14 ASP 107 HA 0.03 0.15 0.62 -0.75 4.63 4.69 2d93A14 ASP 107 HB2 0.01 0.25 0.24 -0.04 2.71 3.17 2d93A14 ASP 107 HB3 0.02 -0.08 0.11 -0.04 2.70 2.70 2d93A14 ASP 108 H 0.02 0.25 0.24 -0.55 8.40 8.36 2d93A14 ASP 108 HA -0.00 0.04 0.30 -0.75 4.63 4.22 2d93A14 ASP 108 HB2 -0.01 -0.06 -0.16 -0.04 2.71 2.44 2d93A14 ASP 108 HB3 -0.02 0.09 0.18 -0.04 2.70 2.91 2d93A14 CYS 109 H 0.03 0.44 -0.03 -0.55 8.50 8.40 2d93A14 CYS 109 HA -0.15 0.14 0.64 -0.75 4.58 4.46 2d93A14 CYS 109 HB2 0.22 -0.04 0.05 -0.04 2.97 3.17 2d93A14 CYS 109 HB3 -0.20 0.07 -0.05 -0.04 2.97 2.75 2d93A14 GLN 110 H -0.41 0.23 0.21 -0.55 8.47 7.95 2d93A14 GLN 110 HA -0.18 0.19 0.97 -0.75 4.36 4.59 2d93A14 GLN 110 HB2 -0.21 -0.09 0.04 -0.04 2.15 1.86 2d93A14 GLN 110 HB3 -0.12 0.05 0.02 -0.04 2.02 1.93 2d93A14 GLN 110 HG2 -0.09 0.02 -0.10 -0.04 2.40 2.19 2d93A14 GLN 110 HG3 -0.13 0.03 -0.19 -0.04 2.39 2.07 2d93A14 GLN 110 HE21 -0.09 -0.01 -0.09 -0.04 6.97 6.74 2d93A14 GLN 110 HE22 -0.11 0.01 -0.06 -0.04 7.69 7.48 2d93A14 PHE 111 H 0.03 0.71 0.40 -0.55 8.34 8.93 2d93A14 PHE 111 HA -0.01 0.12 0.74 -0.75 4.62 4.72 2d93A14 PHE 111 HB2 0.07 -0.01 -0.13 -0.04 3.15 3.05 2d93A14 PHE 111 HB3 0.05 0.01 -0.08 -0.04 3.06 3.00 2d93A14 PHE 111 HD2 0.04 -0.02 -0.26 -0.04 7.28 7.00 2d93A14 PHE 111 HE2 0.09 -0.05 -0.19 -0.04 7.38 7.18 2d93A14 PHE 111 HZ 0.05 -0.07 -0.18 -0.04 7.32 7.08 2d93A14 VAL 112 H 0.02 0.27 0.26 -0.55 8.24 8.24 2d93A14 VAL 112 HA -0.02 0.29 1.02 -0.75 4.13 4.66 2d93A14 VAL 112 HB 0.01 -0.04 0.03 -0.04 2.12 2.08 2d93A14 VAL 112 HG13 -0.17 -0.06 -0.02 -0.04 0.97 0.68 2d93A14 VAL 112 HG23 -0.13 0.10 0.03 -0.04 0.95 0.91 2d93A14 CYS 113 H -0.13 0.45 0.27 -0.55 8.50 8.53 2d93A14 CYS 113 HA -0.41 0.42 0.94 -0.75 4.58 4.77 2d93A14 CYS 113 HB2 -0.11 -0.01 -0.05 -0.04 2.97 2.76 2d93A14 CYS 113 HB3 -0.20 -0.04 -0.09 -0.04 2.97 2.60 2d93A14 ILE 114 H -0.24 0.09 0.16 -0.55 8.25 7.72 2d93A14 ILE 114 HA -0.03 0.26 0.88 -0.75 4.18 4.53 2d93A14 ILE 114 HB -0.01 -0.09 0.06 -0.04 1.89 1.82 2d93A14 ILE 114 HG12 0.06 0.13 -0.06 -0.04 1.49 1.57 2d93A14 ILE 114 HG13 -0.04 -0.04 -0.83 -0.04 1.21 0.25 2d93A14 ILE 114 HG23 0.18 0.01 -0.12 -0.04 0.93 0.96 2d93A14 ILE 114 HD13 0.31 -0.01 -0.15 -0.04 0.88 0.99 2d93A14 ALA 115 H 0.00 0.24 0.17 -0.55 8.40 8.26 2d93A14 ALA 115 HA 0.00 0.25 0.54 -0.75 4.34 4.38 2d93A14 ALA 115 HB3 0.04 -0.01 0.15 -0.04 1.41 1.55 2d93A14 GLN 116 H 0.04 0.39 0.16 -0.55 8.47 8.52 2d93A14 GLN 116 HA 0.14 0.11 0.22 -0.75 4.36 4.09 2d93A14 GLN 116 HB2 0.05 0.03 0.03 -0.04 2.15 2.22 2d93A14 GLN 116 HB3 0.05 -0.09 0.15 -0.04 2.02 2.09 2d93A14 GLN 116 HG2 0.04 -0.05 -0.37 -0.04 2.40 1.98 2d93A14 GLN 116 HG3 0.07 0.10 -0.19 -0.04 2.39 2.33 2d93A14 GLN 116 HE21 -0.01 0.07 -0.10 -0.04 6.97 6.88 2d93A14 GLN 116 HE22 -0.05 0.00 -0.11 -0.04 7.69 7.49 2d93A14 GLN 117 H 0.09 0.09 -0.12 -0.55 8.47 7.99 2d93A14 GLN 117 HA 0.23 0.09 0.27 -0.75 4.36 4.20 2d93A14 GLN 117 HB2 0.10 -0.08 0.08 -0.04 2.15 2.21 2d93A14 GLN 117 HB3 0.14 0.11 -0.04 -0.04 2.02 2.18 2d93A14 GLN 117 HG2 0.07 0.02 0.03 -0.04 2.40 2.48 2d93A14 GLN 117 HG3 0.12 0.05 0.01 -0.04 2.39 2.53 2d93A14 GLN 117 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.94 2d93A14 GLN 117 HE22 -0.03 0.05 -0.02 -0.04 7.69 7.64 2d93A14 ASP 118 H 0.12 0.05 -0.20 -0.55 8.40 7.82 2d93A14 ASP 118 HA 0.08 0.09 0.34 -0.75 4.63 4.38 2d93A14 ASP 118 HB2 0.10 0.06 0.06 -0.04 2.71 2.89 2d93A14 ASP 118 HB3 0.07 0.05 0.00 -0.04 2.70 2.78 2d93A14 TYR 119 H 0.24 0.61 -0.34 -0.55 8.29 8.25 2d93A14 TYR 119 HA 0.05 -0.05 0.33 -0.75 4.56 4.14 2d93A14 TYR 119 HB2 0.08 0.11 -0.11 -0.04 3.06 3.09 2d93A14 TYR 119 HB3 0.06 0.15 -0.04 -0.04 2.98 3.10 2d93A14 TYR 119 HD2 0.01 0.09 -0.33 -0.04 7.15 6.87 2d93A14 TYR 119 HE2 -0.33 -0.01 -0.16 -0.04 6.85 6.31 2d93A14 TRP 120 H 0.31 0.62 -0.32 -0.55 7.97 8.04 2d93A14 TRP 120 HA -0.16 0.11 0.79 -0.75 4.62 4.61 2d93A14 TRP 120 HB2 -0.05 0.08 -0.11 -0.04 3.23 3.12 2d93A14 TRP 120 HB3 -0.01 0.06 0.03 -0.04 3.23 3.27 2d93A14 TRP 120 HD1 -0.08 0.24 0.24 -0.04 7.22 7.57 2d93A14 TRP 120 HE1 -0.03 -0.04 0.06 -0.04 10.20 10.15 2d93A14 TRP 120 HE3 -0.01 0.11 -0.13 -0.04 7.59 7.52 2d93A14 TRP 120 HZ2 -0.01 -0.02 -0.00 -0.04 7.44 7.37 2d93A14 TRP 120 HZ3 -0.00 0.00 -0.05 -0.04 7.13 7.04 2d93A14 TRP 120 HH2 -0.00 -0.01 -0.02 -0.04 7.19 7.12 2d93A14 ARG 121 H 0.01 0.44 -0.38 -0.55 8.46 7.98 2d93A14 ARG 121 HA -0.51 0.09 0.74 -0.75 4.34 3.91 2d93A14 ARG 121 HB2 0.03 0.01 -0.06 -0.04 1.90 1.83 2d93A14 ARG 121 HB3 -0.04 0.02 0.05 -0.04 1.80 1.79 2d93A14 ARG 121 HG2 -0.13 -0.02 0.08 -0.04 1.67 1.56 2d93A14 ARG 121 HG3 -0.12 -0.03 0.06 -0.04 1.67 1.54 2d93A14 ARG 121 HD2 -0.02 -0.06 -0.05 -0.04 3.22 3.06 2d93A14 ARG 121 HD3 -0.02 0.26 -0.00 -0.04 3.22 3.42 2d93A14 ILE 122 H -0.14 0.24 -0.12 -0.55 8.25 7.68 2d93A14 ILE 122 HA -0.13 0.15 0.76 -0.75 4.18 4.20 2d93A14 ILE 122 HB -0.07 -0.09 0.16 -0.04 1.89 1.86 2d93A14 ILE 122 HG12 -0.03 -0.03 -0.13 -0.04 1.49 1.26 2d93A14 ILE 122 HG13 -0.01 0.20 -0.05 -0.04 1.21 1.31 2d93A14 ILE 122 HG23 -0.05 0.03 -0.07 -0.04 0.93 0.81 2d93A14 ILE 122 HD13 0.05 0.03 -0.26 -0.04 0.88 0.66 2d93A14 LEU 123 H -0.21 0.22 0.12 -0.55 8.37 7.94 2d93A14 LEU 123 HA -0.20 -0.04 0.36 -0.75 4.35 3.72 2d93A14 LEU 123 HB2 -0.34 0.14 0.19 -0.04 1.64 1.58 2d93A14 LEU 123 HB3 -0.26 -0.03 0.01 -0.04 1.64 1.32 2d93A14 LEU 123 HG -0.18 -0.06 0.07 -0.04 1.64 1.43 2d93A14 LEU 123 HD13 -0.53 0.04 0.12 -0.04 0.93 0.52 2d93A14 LEU 123 HD23 -0.35 -0.01 0.01 -0.04 0.89 0.50 2d93A14 ASN 124 H -0.38 -0.00 -0.60 -0.55 8.53 7.00 2d93A14 ASN 124 HA -0.44 0.05 0.41 -0.75 4.76 4.03 2d93A14 ASN 124 HB2 -0.89 0.30 -0.09 -0.04 2.88 2.16 2d93A14 ASN 124 HB3 -0.51 -0.20 0.08 -0.04 2.79 2.12 2d93A14 ASN 124 HD21 0.36 -0.04 0.01 -0.04 7.03 7.32 2d93A14 ASN 124 HD22 0.08 -0.07 0.03 -0.04 7.74 7.73 2d93A14 HIS 125 H -0.20 0.10 0.00 -0.55 8.41 7.77 2d93A14 HIS 125 HA -0.15 0.26 0.85 -0.75 4.63 4.84 2d93A14 HIS 125 HB2 -0.09 -0.03 0.23 -0.04 3.26 3.34 2d93A14 HIS 125 HB3 -0.08 -0.02 0.12 -0.04 3.20 3.18 2d93A14 HIS 125 HD2 -0.07 -0.03 0.03 -0.04 6.97 6.86 2d93A14 HIS 125 HE1 -0.05 -0.02 -0.02 -0.04 7.75 7.62 2d93A14 VAL 126 H -0.28 0.41 -0.37 -0.55 8.24 7.46 2d93A14 VAL 126 HA -0.13 0.17 0.88 -0.75 4.13 4.29 2d93A14 VAL 126 HB -0.51 -0.03 -0.07 -0.04 2.12 1.47 2d93A14 VAL 126 HG13 -0.65 0.07 0.11 -0.04 0.97 0.46 2d93A14 VAL 126 HG23 -0.14 -0.01 -0.07 -0.04 0.95 0.68 2d93A14 GLU 127 H -0.06 0.17 -0.16 -0.55 8.60 8.00 2d93A14 GLU 127 HA -0.07 0.06 0.40 -0.75 4.29 3.94 2d93A14 GLU 127 HB2 -0.04 0.02 0.08 -0.04 2.09 2.11 2d93A14 GLU 127 HB3 -0.03 -0.00 0.18 -0.04 1.99 2.10 2d93A14 GLU 127 HG2 -0.02 -0.04 -0.07 -0.04 2.34 2.17 2d93A14 GLU 127 HG3 -0.04 0.01 -0.00 -0.04 2.34 2.27 2d93A14 LYS 128 H -0.06 0.35 0.19 -0.55 8.42 8.35 2d93A14 LYS 128 HA -0.02 -0.05 0.49 -0.75 4.32 3.99 2d93A14 LYS 128 HB2 -0.02 0.11 -0.38 -0.04 1.87 1.54 2d93A14 LYS 128 HB3 -0.02 0.05 -0.02 -0.04 1.79 1.76 2d93A14 LYS 128 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.36 2d93A14 LYS 128 HG3 0.01 -0.01 -0.13 -0.04 1.46 1.29 2d93A14 LYS 128 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 2d93A14 LYS 128 HD3 -0.01 0.06 0.15 -0.04 1.68 1.85 2d93A14 LYS 128 HE2 -0.00 0.08 0.01 -0.04 2.99 3.04 2d93A14 LYS 128 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2d93A14 SER 129 H -0.01 0.08 0.11 -0.55 8.46 8.10 2d93A14 SER 129 HA -0.00 0.02 0.39 -0.75 4.49 4.14 2d93A14 SER 129 HB2 0.01 0.26 0.30 -0.04 3.95 4.47 2d93A14 SER 129 HB3 0.01 -0.00 0.20 -0.04 3.93 4.10 2d93A14 GLY 130 H -0.01 -0.07 -0.01 -0.55 8.43 7.79 2d93A14 GLY 130 HA2 -0.02 0.24 0.50 -0.51 4.01 4.22 2d93A14 GLY 130 HA3 -0.02 -0.02 0.34 -0.51 4.01 3.79 2d93A14 PRO 131 HA -0.00 0.14 0.37 -0.51 4.44 4.43 2d93A14 PRO 131 HB2 -0.01 -0.00 0.07 -0.04 2.28 2.30 2d93A14 PRO 131 HB3 -0.01 0.10 0.13 -0.04 2.02 2.20 2d93A14 PRO 131 HG2 -0.01 -0.01 -0.04 -0.04 2.03 1.93 2d93A14 PRO 131 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 2d93A14 PRO 131 HD2 -0.02 0.04 0.17 -0.04 3.68 3.82 2d93A14 PRO 131 HD3 -0.02 0.19 0.16 -0.04 3.65 3.94 2d93A14 SER 132 H -0.01 -0.06 -0.88 -0.55 8.46 6.97 2d93A14 SER 132 HA -0.00 0.17 0.79 -0.75 4.49 4.69 2d93A14 SER 132 HB2 -0.01 -0.01 -0.06 -0.04 3.95 3.83 2d93A14 SER 132 HB3 -0.01 -0.07 -0.06 -0.04 3.93 3.75 2d93A14 SER 133 H -0.00 0.20 0.13 -0.55 8.46 8.24 2d93A14 SER 133 HA 0.00 0.16 0.91 -0.75 4.49 4.81 2d93A14 SER 133 HB2 0.00 -0.01 -0.01 -0.04 3.95 3.89 2d93A14 SER 133 HB3 0.00 0.08 -0.07 -0.04 3.93 3.90 2d93A14 GLY 134 H 0.00 0.17 0.04 -0.55 8.43 8.09 2d93A14 GLY 134 HA2 0.00 0.05 0.19 -0.51 4.01 3.74 2d93A14 GLY 134 HA3 0.00 0.13 0.27 -0.51 4.01 3.90