============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 11 0.900 -4.112 -15.304 1.091 -99.200 -91.000 TYR 15 0.840 2.107 -6.983 -1.114 -99.200 -91.000 TRP 19 1.040 2.891 6.878 3.383 -99.200 -91.000 TRP6 19 1.020 2.272 5.177 4.896 -99.200 -91.000 TRP 28 1.040 11.747 6.871 3.626 -99.200 -91.000 TRP6 28 1.020 10.519 6.398 1.666 -99.200 -91.000 HIS 36 0.900 -6.818 -11.691 -0.351 -99.200 -91.000 TYR 40 0.840 -3.193 0.012 5.952 -99.200 -91.000 TYR 51 0.840 1.477 12.864 2.244 -99.200 -91.000 TYR 61 0.840 12.936 -16.651 0.479 -99.200 -91.000 HIS 63 0.900 15.140 -8.414 0.000 -99.200 -91.000 PHE 69 1.000 3.721 2.556 -9.456 -99.200 -91.000 PHE 71 1.000 -1.290 6.706 -1.634 -99.200 -91.000 HIS 84 0.900 -11.871 -6.563 13.780 -99.200 -91.000 HIS 85 0.900 -19.036 -9.729 15.537 -99.200 -91.000 HIS 86 0.900 -12.666 -5.992 21.701 -99.200 -91.000 HIS 87 0.900 -15.597 -12.996 19.319 -99.200 -91.000 HIS 88 0.900 -6.957 -9.074 20.198 -99.200 -91.000 HIS 89 0.900 -9.188 -18.401 21.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q38A16 MET 1 HA -0.00 -0.00 0.22 -0.75 4.52 3.99 1q38A16 MET 1 HB2 0.00 -0.11 0.13 -0.04 2.15 2.13 1q38A16 MET 1 HB3 0.00 0.03 -0.02 -0.04 2.03 2.00 1q38A16 MET 1 HG2 0.00 0.01 0.02 -0.04 2.63 2.62 1q38A16 MET 1 HG3 0.00 0.01 0.05 -0.04 2.56 2.58 1q38A16 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1q38A16 ARG 2 H -0.00 0.04 0.17 -0.55 8.46 8.11 1q38A16 ARG 2 HA -0.01 0.12 0.52 -0.75 4.34 4.22 1q38A16 ARG 2 HB2 -0.00 0.01 -0.31 -0.04 1.90 1.55 1q38A16 ARG 2 HB3 -0.00 0.00 -0.01 -0.04 1.80 1.75 1q38A16 ARG 2 HG2 -0.01 0.01 0.16 -0.04 1.67 1.79 1q38A16 ARG 2 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.66 1q38A16 ARG 2 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.16 1q38A16 ARG 2 HD3 -0.01 0.01 0.09 -0.04 3.22 3.26 1q38A16 GLY 3 H -0.01 -0.01 0.16 -0.55 8.43 8.03 1q38A16 GLY 3 HA2 -0.00 0.01 0.34 -0.51 4.01 3.85 1q38A16 GLY 3 HA3 -0.00 0.19 0.62 -0.51 4.01 4.30 1q38A16 SER 4 H -0.00 0.26 0.24 -0.55 8.46 8.41 1q38A16 SER 4 HA 0.01 0.16 0.74 -0.75 4.49 4.65 1q38A16 SER 4 HB2 0.02 -0.04 0.11 -0.04 3.95 4.01 1q38A16 SER 4 HB3 0.02 0.07 -0.09 -0.04 3.93 3.88 1q38A16 ASN 5 H 0.01 0.17 0.15 -0.55 8.53 8.31 1q38A16 ASN 5 HA -0.02 0.06 0.33 -0.75 4.76 4.37 1q38A16 ASN 5 HB2 -0.03 0.17 -0.20 -0.04 2.88 2.78 1q38A16 ASN 5 HB3 -0.05 0.04 0.17 -0.04 2.79 2.90 1q38A16 ASN 5 HD21 -0.11 0.07 0.08 -0.04 7.03 7.03 1q38A16 ASN 5 HD22 -0.17 -0.04 0.02 -0.04 7.74 7.52 1q38A16 ALA 6 H -0.01 -0.10 -0.66 -0.55 8.40 7.08 1q38A16 ALA 6 HA -0.01 0.04 0.25 -0.75 4.34 3.86 1q38A16 ALA 6 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.28 1q38A16 PRO 7 HA 0.00 0.04 0.38 -0.51 4.44 4.35 1q38A16 PRO 7 HB2 0.02 0.02 -0.13 -0.04 2.28 2.15 1q38A16 PRO 7 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 1q38A16 PRO 7 HG2 0.00 0.08 0.09 -0.04 2.03 2.16 1q38A16 PRO 7 HG3 -0.00 0.05 0.13 -0.04 2.03 2.17 1q38A16 PRO 7 HD2 -0.00 0.14 0.13 -0.04 3.68 3.91 1q38A16 PRO 7 HD3 -0.01 -0.03 -0.01 -0.04 3.65 3.57 1q38A16 GLN 8 H 0.06 0.08 0.11 -0.55 8.47 8.17 1q38A16 GLN 8 HA 0.01 0.18 0.48 -0.75 4.36 4.28 1q38A16 GLN 8 HB2 0.29 -0.10 0.15 -0.04 2.15 2.44 1q38A16 GLN 8 HB3 0.08 0.01 -0.05 -0.04 2.02 2.01 1q38A16 GLN 8 HG2 0.07 -0.02 0.02 -0.04 2.40 2.42 1q38A16 GLN 8 HG3 0.02 0.09 0.02 -0.04 2.39 2.48 1q38A16 GLN 8 HE21 -0.04 0.01 0.06 -0.04 6.97 6.95 1q38A16 GLN 8 HE22 -0.02 0.07 0.04 -0.04 7.69 7.73 1q38A16 PRO 9 HA -0.03 0.06 0.35 -0.51 4.44 4.31 1q38A16 PRO 9 HB2 -0.04 -0.02 0.24 -0.04 2.28 2.42 1q38A16 PRO 9 HB3 -0.03 0.02 0.09 -0.04 2.02 2.06 1q38A16 PRO 9 HG2 -0.02 -0.02 0.10 -0.04 2.03 2.05 1q38A16 PRO 9 HG3 -0.02 0.11 0.09 -0.04 2.03 2.17 1q38A16 PRO 9 HD2 -0.03 0.02 0.15 -0.04 3.68 3.78 1q38A16 PRO 9 HD3 -0.01 0.41 0.36 -0.04 3.65 4.37 1q38A16 SER 10 H -0.13 0.19 0.35 -0.55 8.46 8.33 1q38A16 SER 10 HA -0.14 0.05 0.43 -0.75 4.49 4.07 1q38A16 SER 10 HB2 -0.22 0.10 -0.48 -0.04 3.95 3.31 1q38A16 SER 10 HB3 -0.71 -0.04 -0.17 -0.04 3.93 2.97 1q38A16 HIS 11 H -0.21 0.16 0.19 -0.55 8.41 8.01 1q38A16 HIS 11 HA 0.02 0.20 0.84 -0.75 4.63 4.94 1q38A16 HIS 11 HB2 0.08 0.12 0.10 -0.04 3.26 3.53 1q38A16 HIS 11 HB3 0.08 -0.08 0.18 -0.04 3.20 3.34 1q38A16 HIS 11 HD2 0.08 0.03 -0.08 -0.04 6.97 6.95 1q38A16 HIS 11 HE1 0.02 0.02 -0.03 -0.04 7.75 7.71 1q38A16 ILE 12 H 0.17 0.05 0.13 -0.55 8.25 8.04 1q38A16 ILE 12 HA -0.02 0.08 0.43 -0.75 4.18 3.91 1q38A16 ILE 12 HB -0.03 0.03 0.08 -0.04 1.89 1.92 1q38A16 ILE 12 HG12 -0.25 -0.04 -0.12 -0.04 1.49 1.04 1q38A16 ILE 12 HG13 -0.12 0.03 0.14 -0.04 1.21 1.22 1q38A16 ILE 12 HG23 0.12 -0.03 0.01 -0.04 0.93 1.00 1q38A16 ILE 12 HD13 -0.21 -0.05 -0.19 -0.04 0.88 0.39 1q38A16 SER 13 H -0.08 0.13 0.18 -0.55 8.46 8.14 1q38A16 SER 13 HA -0.02 0.08 0.32 -0.75 4.49 4.12 1q38A16 SER 13 HB2 -0.11 -0.15 -0.08 -0.04 3.95 3.57 1q38A16 SER 13 HB3 -0.08 0.09 -0.17 -0.04 3.93 3.73 1q38A16 LYS 14 H -0.08 0.33 0.00 -0.55 8.42 8.11 1q38A16 LYS 14 HA 0.02 -0.01 0.36 -0.75 4.32 3.93 1q38A16 LYS 14 HB2 -0.01 0.02 -0.10 -0.04 1.87 1.73 1q38A16 LYS 14 HB3 -0.01 0.19 -0.04 -0.04 1.79 1.89 1q38A16 LYS 14 HG2 -0.05 -0.02 -0.38 -0.04 1.46 0.96 1q38A16 LYS 14 HG3 -0.06 -0.07 -0.14 -0.04 1.46 1.15 1q38A16 LYS 14 HD2 -0.02 -0.01 -0.13 -0.04 1.69 1.49 1q38A16 LYS 14 HD3 -0.03 0.04 -0.16 -0.04 1.68 1.49 1q38A16 LYS 14 HE2 -0.05 0.03 -0.13 -0.04 2.99 2.80 1q38A16 LYS 14 HE3 -0.05 -0.05 -0.14 -0.04 2.99 2.71 1q38A16 TYR 15 H 0.11 0.27 -0.06 -0.55 8.29 8.06 1q38A16 TYR 15 HA -0.02 0.10 0.97 -0.75 4.56 4.85 1q38A16 TYR 15 HB2 -0.04 0.47 0.29 -0.04 3.06 3.73 1q38A16 TYR 15 HB3 -0.04 0.01 0.01 -0.04 2.98 2.92 1q38A16 TYR 15 HD2 -0.01 0.02 -0.03 -0.04 7.15 7.09 1q38A16 TYR 15 HE2 -0.00 0.00 -0.11 -0.04 6.85 6.70 1q38A16 ILE 16 H 0.18 0.41 0.35 -0.55 8.25 8.64 1q38A16 ILE 16 HA 0.06 0.22 1.10 -0.75 4.18 4.81 1q38A16 ILE 16 HB 0.00 0.14 0.14 -0.04 1.89 2.13 1q38A16 ILE 16 HG12 -0.00 0.04 -0.06 -0.04 1.49 1.42 1q38A16 ILE 16 HG13 -0.03 -0.02 -0.04 -0.04 1.21 1.08 1q38A16 ILE 16 HG23 0.05 -0.06 -0.19 -0.04 0.93 0.68 1q38A16 ILE 16 HD13 0.04 0.00 -0.03 -0.04 0.88 0.84 1q38A16 LEU 17 H 0.13 0.15 0.26 -0.55 8.37 8.36 1q38A16 LEU 17 HA 0.22 0.39 1.10 -0.75 4.35 5.31 1q38A16 LEU 17 HB2 0.11 0.20 0.04 -0.04 1.64 1.94 1q38A16 LEU 17 HB3 0.46 -0.10 0.05 -0.04 1.64 2.01 1q38A16 LEU 17 HG 0.10 0.05 0.00 -0.04 1.64 1.76 1q38A16 LEU 17 HD13 -0.07 -0.00 -0.14 -0.04 0.93 0.68 1q38A16 LEU 17 HD23 -0.19 -0.02 -0.16 -0.04 0.89 0.48 1q38A16 ARG 18 H 0.31 0.56 0.34 -0.55 8.46 9.11 1q38A16 ARG 18 HA 0.31 0.73 1.20 -0.75 4.34 5.83 1q38A16 ARG 18 HB2 -0.03 -0.04 0.16 -0.04 1.90 1.95 1q38A16 ARG 18 HB3 -0.26 -0.03 0.07 -0.04 1.80 1.54 1q38A16 ARG 18 HG2 -0.18 -0.00 0.04 -0.04 1.67 1.48 1q38A16 ARG 18 HG3 0.03 0.04 -0.10 -0.04 1.67 1.60 1q38A16 ARG 18 HD2 -0.07 -0.01 -0.06 -0.04 3.22 3.03 1q38A16 ARG 18 HD3 -0.04 -0.02 -0.08 -0.04 3.22 3.04 1q38A16 TRP 19 H 0.34 0.19 0.33 -0.55 7.97 8.28 1q38A16 TRP 19 HA 0.61 0.20 0.70 -0.75 4.62 5.38 1q38A16 TRP 19 HB2 0.27 0.34 0.03 -0.04 3.23 3.83 1q38A16 TRP 19 HB3 0.31 -0.15 -0.38 -0.04 3.23 2.97 1q38A16 TRP 19 HD1 0.15 -0.01 -0.42 -0.04 7.22 6.90 1q38A16 TRP 19 HE1 -0.11 -0.01 -0.23 -0.04 10.20 9.81 1q38A16 TRP 19 HE3 0.21 -0.09 -0.62 -0.04 7.59 7.05 1q38A16 TRP 19 HZ2 0.05 -0.01 -0.14 -0.04 7.44 7.30 1q38A16 TRP 19 HZ3 0.15 0.04 -0.31 -0.04 7.13 6.97 1q38A16 TRP 19 HH2 0.16 0.03 -0.15 -0.04 7.19 7.19 1q38A16 ARG 20 H 0.21 0.73 0.28 -0.55 8.46 9.12 1q38A16 ARG 20 HA -0.08 0.20 0.40 -0.75 4.34 4.10 1q38A16 ARG 20 HB2 -0.41 -0.07 -0.15 -0.04 1.90 1.22 1q38A16 ARG 20 HB3 -0.87 -0.07 -0.47 -0.04 1.80 0.35 1q38A16 ARG 20 HG2 -0.41 0.23 -0.55 -0.04 1.67 0.90 1q38A16 ARG 20 HG3 -0.78 -0.07 -0.16 -0.04 1.67 0.63 1q38A16 ARG 20 HD2 -2.55 -0.10 -0.22 -0.04 3.22 0.32 1q38A16 ARG 20 HD3 -0.50 -0.02 -0.13 -0.04 3.22 2.53 1q38A16 PRO 21 HA -0.60 -0.03 0.43 -0.51 4.44 3.72 1q38A16 PRO 21 HB2 -0.27 0.10 -0.25 -0.04 2.28 1.83 1q38A16 PRO 21 HB3 -0.58 -0.01 -0.02 -0.04 2.02 1.37 1q38A16 PRO 21 HG2 -0.17 0.01 -0.38 -0.04 2.03 1.46 1q38A16 PRO 21 HG3 -0.37 0.09 -0.08 -0.04 2.03 1.63 1q38A16 PRO 21 HD2 -0.19 -0.08 -0.02 -0.04 3.68 3.35 1q38A16 PRO 21 HD3 0.03 0.25 0.04 -0.04 3.65 3.94 1q38A16 LYS 22 H -0.15 0.17 0.68 -0.55 8.42 8.56 1q38A16 LYS 22 HA -0.03 0.01 0.41 -0.75 4.32 3.95 1q38A16 LYS 22 HB2 -0.00 -0.13 -0.16 -0.04 1.87 1.53 1q38A16 LYS 22 HB3 -0.07 0.09 0.13 -0.04 1.79 1.90 1q38A16 LYS 22 HG2 0.02 -0.03 -0.07 -0.04 1.46 1.34 1q38A16 LYS 22 HG3 -0.02 0.03 -0.22 -0.04 1.46 1.21 1q38A16 LYS 22 HD2 -0.00 0.08 0.11 -0.04 1.69 1.84 1q38A16 LYS 22 HD3 0.05 -0.09 0.02 -0.04 1.68 1.62 1q38A16 LYS 22 HE2 0.00 0.04 -0.05 -0.04 2.99 2.94 1q38A16 LYS 22 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.96 1q38A16 ASN 23 H -0.14 -0.02 -0.15 -0.55 8.53 7.68 1q38A16 ASN 23 HA -0.07 0.19 0.88 -0.75 4.76 5.01 1q38A16 ASN 23 HB2 -0.08 -0.09 0.12 -0.04 2.88 2.79 1q38A16 ASN 23 HB3 -0.06 0.01 -0.03 -0.04 2.79 2.67 1q38A16 ASN 23 HD21 -0.04 0.01 0.03 -0.04 7.03 6.99 1q38A16 ASN 23 HD22 -0.02 -0.01 -0.00 -0.04 7.74 7.66 1q38A16 SER 24 H -0.17 -0.15 -0.03 -0.55 8.46 7.56 1q38A16 SER 24 HA -0.10 0.11 0.50 -0.75 4.49 4.24 1q38A16 SER 24 HB2 -0.13 -0.01 0.09 -0.04 3.95 3.86 1q38A16 SER 24 HB3 -0.22 -0.05 0.02 -0.04 3.93 3.64 1q38A16 VAL 25 H -0.11 0.16 0.16 -0.55 8.24 7.91 1q38A16 VAL 25 HA -0.18 0.20 0.91 -0.75 4.13 4.30 1q38A16 VAL 25 HB -0.11 -0.07 0.01 -0.04 2.12 1.91 1q38A16 VAL 25 HG13 -0.11 0.06 -0.19 -0.04 0.97 0.70 1q38A16 VAL 25 HG23 -0.07 -0.00 0.08 -0.04 0.95 0.92 1q38A16 GLY 26 H -0.19 0.15 0.09 -0.55 8.43 7.93 1q38A16 GLY 26 HA2 -0.06 0.11 0.60 -0.51 4.01 4.15 1q38A16 GLY 26 HA3 -0.05 0.04 0.37 -0.51 4.01 3.86 1q38A16 ARG 27 H -0.15 -0.02 0.08 -0.55 8.46 7.81 1q38A16 ARG 27 HA -0.10 -0.08 0.43 -0.75 4.34 3.84 1q38A16 ARG 27 HB2 -0.03 -0.07 0.00 -0.04 1.90 1.75 1q38A16 ARG 27 HB3 -0.06 0.24 -0.12 -0.04 1.80 1.83 1q38A16 ARG 27 HG2 -0.03 -0.02 0.02 -0.04 1.67 1.60 1q38A16 ARG 27 HG3 -0.01 0.37 -0.17 -0.04 1.67 1.82 1q38A16 ARG 27 HD2 0.06 -0.04 0.04 -0.04 3.22 3.24 1q38A16 ARG 27 HD3 0.02 -0.07 0.05 -0.04 3.22 3.18 1q38A16 TRP 28 H 0.08 -0.00 0.12 -0.55 7.97 7.63 1q38A16 TRP 28 HA -0.13 0.13 0.27 -0.75 4.62 4.14 1q38A16 TRP 28 HB2 -0.06 -0.04 0.08 -0.04 3.23 3.17 1q38A16 TRP 28 HB3 -0.07 0.05 0.06 -0.04 3.23 3.22 1q38A16 TRP 28 HD1 -0.02 -0.02 0.01 -0.04 7.22 7.16 1q38A16 TRP 28 HE1 0.00 0.01 -0.04 -0.04 10.20 10.13 1q38A16 TRP 28 HE3 0.02 -0.09 -0.15 -0.04 7.59 7.33 1q38A16 TRP 28 HZ2 0.03 0.01 -0.08 -0.04 7.44 7.35 1q38A16 TRP 28 HZ3 0.16 0.14 -0.35 -0.04 7.13 7.05 1q38A16 TRP 28 HH2 0.07 0.01 -0.15 -0.04 7.19 7.08 1q38A16 LYS 29 H 0.17 -0.06 0.37 -0.55 8.42 8.35 1q38A16 LYS 29 HA -0.28 0.19 0.92 -0.75 4.32 4.39 1q38A16 LYS 29 HB2 -2.34 -0.15 0.08 -0.04 1.87 -0.59 1q38A16 LYS 29 HB3 -1.52 -0.04 0.07 -0.04 1.79 0.26 1q38A16 LYS 29 HG2 -0.57 0.21 -0.49 -0.04 1.46 0.57 1q38A16 LYS 29 HG3 -1.63 -0.07 -0.11 -0.04 1.46 -0.39 1q38A16 LYS 29 HD2 -0.49 -0.07 0.04 -0.04 1.69 1.12 1q38A16 LYS 29 HD3 -0.29 0.10 -0.00 -0.04 1.68 1.45 1q38A16 LYS 29 HE2 -0.24 -0.02 -0.10 -0.04 2.99 2.59 1q38A16 LYS 29 HE3 0.07 -0.08 -0.07 -0.04 2.99 2.88 1q38A16 GLU 30 H -0.14 0.20 0.19 -0.55 8.60 8.31 1q38A16 GLU 30 HA 0.12 0.44 1.10 -0.75 4.29 5.20 1q38A16 GLU 30 HB2 0.03 -0.01 0.05 -0.04 2.09 2.11 1q38A16 GLU 30 HB3 0.00 -0.03 -0.17 -0.04 1.99 1.75 1q38A16 GLU 30 HG2 0.05 0.00 -0.09 -0.04 2.34 2.26 1q38A16 GLU 30 HG3 0.02 -0.00 -0.05 -0.04 2.34 2.26 1q38A16 ALA 31 H 0.22 0.37 0.32 -0.55 8.40 8.75 1q38A16 ALA 31 HA 0.11 0.13 0.80 -0.75 4.34 4.62 1q38A16 ALA 31 HB3 0.23 0.01 -0.07 -0.04 1.41 1.55 1q38A16 THR 32 H -0.01 0.19 0.11 -0.55 8.28 8.02 1q38A16 THR 32 HA 0.00 0.46 1.10 -0.75 4.39 5.20 1q38A16 THR 32 HB -0.01 -0.02 0.12 -0.04 4.32 4.37 1q38A16 THR 32 HG23 -0.00 -0.00 -0.06 -0.04 1.22 1.12 1q38A16 ILE 33 H 0.00 0.39 0.11 -0.55 8.25 8.20 1q38A16 ILE 33 HA -0.08 0.25 0.92 -0.75 4.18 4.51 1q38A16 ILE 33 HB -0.08 0.04 -0.01 -0.04 1.89 1.80 1q38A16 ILE 33 HG12 -0.10 0.00 -0.11 -0.04 1.49 1.24 1q38A16 ILE 33 HG13 -0.22 0.02 -0.11 -0.04 1.21 0.86 1q38A16 ILE 33 HG23 -0.18 0.01 -0.08 -0.04 0.93 0.63 1q38A16 ILE 33 HD13 -0.68 0.01 -0.51 -0.04 0.88 -0.34 1q38A16 PRO 34 HA 0.05 -0.03 0.45 -0.51 4.44 4.40 1q38A16 PRO 34 HB2 0.03 0.03 0.07 -0.04 2.28 2.37 1q38A16 PRO 34 HB3 0.01 0.14 0.18 -0.04 2.02 2.31 1q38A16 PRO 34 HG2 -0.01 -0.03 0.16 -0.04 2.03 2.11 1q38A16 PRO 34 HG3 -0.01 0.08 0.12 -0.04 2.03 2.18 1q38A16 PRO 34 HD2 -0.03 0.07 0.19 -0.04 3.68 3.87 1q38A16 PRO 34 HD3 -0.02 0.19 0.04 -0.04 3.65 3.82 1q38A16 GLY 35 H 0.14 0.09 0.13 -0.55 8.43 8.24 1q38A16 GLY 35 HA2 0.14 -0.08 0.36 -0.51 4.01 3.93 1q38A16 GLY 35 HA3 0.05 0.02 0.44 -0.51 4.01 4.01 1q38A16 HIS 36 H -0.07 0.17 0.10 -0.55 8.41 8.06 1q38A16 HIS 36 HA -0.11 0.16 0.69 -0.75 4.63 4.62 1q38A16 HIS 36 HB2 -0.11 0.01 0.07 -0.04 3.26 3.20 1q38A16 HIS 36 HB3 -0.13 0.03 -0.14 -0.04 3.20 2.92 1q38A16 HIS 36 HD2 -0.79 -0.12 0.04 -0.04 6.97 6.05 1q38A16 HIS 36 HE1 -0.04 0.00 -0.01 -0.04 7.75 7.66 1q38A16 LEU 37 H -0.07 0.25 -0.04 -0.55 8.37 7.95 1q38A16 LEU 37 HA -0.18 0.08 0.47 -0.75 4.35 3.96 1q38A16 LEU 37 HB2 -0.09 0.01 0.04 -0.04 1.64 1.57 1q38A16 LEU 37 HB3 -0.08 0.06 0.12 -0.04 1.64 1.71 1q38A16 LEU 37 HG -0.04 -0.10 -0.03 -0.04 1.64 1.43 1q38A16 LEU 37 HD13 -0.05 0.00 -0.07 -0.04 0.93 0.78 1q38A16 LEU 37 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.80 1q38A16 ASN 38 H -0.05 0.15 -0.15 -0.55 8.53 7.93 1q38A16 ASN 38 HA -0.04 0.13 0.29 -0.75 4.76 4.38 1q38A16 ASN 38 HB2 -0.02 -0.14 0.10 -0.04 2.88 2.79 1q38A16 ASN 38 HB3 -0.04 0.23 0.09 -0.04 2.79 3.03 1q38A16 ASN 38 HD21 0.04 0.01 -0.88 -0.04 7.03 6.15 1q38A16 ASN 38 HD22 0.06 0.00 -0.28 -0.04 7.74 7.47 1q38A16 SER 39 H -0.01 0.17 0.06 -0.55 8.46 8.14 1q38A16 SER 39 HA -0.01 0.11 0.61 -0.75 4.49 4.46 1q38A16 SER 39 HB2 -0.02 -0.00 0.16 -0.04 3.95 4.05 1q38A16 SER 39 HB3 -0.03 0.02 -0.05 -0.04 3.93 3.83 1q38A16 TYR 40 H 0.07 0.24 0.11 -0.55 8.29 8.17 1q38A16 TYR 40 HA -0.04 0.12 0.68 -0.75 4.56 4.56 1q38A16 TYR 40 HB2 -0.04 0.01 -0.07 -0.04 3.06 2.92 1q38A16 TYR 40 HB3 -0.08 -0.00 0.10 -0.04 2.98 2.96 1q38A16 TYR 40 HD2 -0.06 -0.02 -0.17 -0.04 7.15 6.87 1q38A16 TYR 40 HE2 -0.03 -0.02 -0.16 -0.04 6.85 6.61 1q38A16 THR 41 H -0.30 0.24 0.10 -0.55 8.28 7.77 1q38A16 THR 41 HA -0.19 0.15 0.83 -0.75 4.39 4.43 1q38A16 THR 41 HB -0.11 0.03 -0.01 -0.04 4.32 4.19 1q38A16 THR 41 HG23 -0.09 0.01 -0.19 -0.04 1.22 0.91 1q38A16 ILE 42 H -0.15 0.18 0.09 -0.55 8.25 7.81 1q38A16 ILE 42 HA -0.21 0.17 0.75 -0.75 4.18 4.14 1q38A16 ILE 42 HB -0.05 -0.02 0.02 -0.04 1.89 1.80 1q38A16 ILE 42 HG12 -0.50 0.03 -0.16 -0.04 1.49 0.82 1q38A16 ILE 42 HG13 -0.23 0.00 -0.37 -0.04 1.21 0.57 1q38A16 ILE 42 HG23 -0.16 -0.01 -0.20 -0.04 0.93 0.52 1q38A16 ILE 42 HD13 -0.19 0.01 -0.08 -0.04 0.88 0.58 1q38A16 LYS 43 H -0.05 0.25 0.02 -0.55 8.42 8.08 1q38A16 LYS 43 HA -0.05 0.13 0.94 -0.75 4.32 4.59 1q38A16 LYS 43 HB2 -0.04 0.06 0.09 -0.04 1.87 1.94 1q38A16 LYS 43 HB3 -0.02 0.02 0.20 -0.04 1.79 1.94 1q38A16 LYS 43 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.39 1q38A16 LYS 43 HG3 -0.03 0.00 0.04 -0.04 1.46 1.42 1q38A16 LYS 43 HD2 -0.06 0.03 -0.24 -0.04 1.69 1.38 1q38A16 LYS 43 HD3 -0.08 0.03 -0.26 -0.04 1.68 1.34 1q38A16 LYS 43 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1q38A16 LYS 43 HE3 -0.05 0.02 -0.07 -0.04 2.99 2.85 1q38A16 GLY 44 H -0.11 0.07 -0.12 -0.55 8.43 7.73 1q38A16 GLY 44 HA2 -0.06 0.19 0.63 -0.51 4.01 4.26 1q38A16 GLY 44 HA3 -0.08 0.05 0.24 -0.51 4.01 3.71 1q38A16 LEU 45 H -0.15 -0.10 0.02 -0.55 8.37 7.59 1q38A16 LEU 45 HA -0.13 0.27 0.82 -0.75 4.35 4.56 1q38A16 LEU 45 HB2 -0.14 -0.17 0.08 -0.04 1.64 1.37 1q38A16 LEU 45 HB3 0.04 0.20 0.28 -0.04 1.64 2.12 1q38A16 LEU 45 HG -0.94 0.10 -0.32 -0.04 1.64 0.44 1q38A16 LEU 45 HD13 -0.23 0.01 -0.18 -0.04 0.93 0.49 1q38A16 LEU 45 HD23 -0.97 -0.01 -0.02 -0.04 0.89 -0.15 1q38A16 LYS 46 H 0.04 0.37 0.31 -0.55 8.42 8.59 1q38A16 LYS 46 HA 0.02 -0.64 0.56 -0.75 4.32 3.49 1q38A16 LYS 46 HB2 0.02 0.11 0.21 -0.04 1.87 2.17 1q38A16 LYS 46 HB3 0.02 0.35 0.33 -0.04 1.79 2.45 1q38A16 LYS 46 HG2 0.08 -0.18 -0.32 -0.04 1.46 1.00 1q38A16 LYS 46 HG3 0.04 -0.07 -0.09 -0.04 1.46 1.30 1q38A16 LYS 46 HD2 0.03 0.10 -0.09 -0.04 1.69 1.69 1q38A16 LYS 46 HD3 0.06 0.03 -0.29 -0.04 1.68 1.44 1q38A16 LYS 46 HE2 0.03 0.05 -0.06 -0.04 2.99 2.97 1q38A16 LYS 46 HE3 0.06 -0.01 -0.10 -0.04 2.99 2.90 1q38A16 PRO 47 HA 0.03 0.10 0.20 -0.51 4.44 4.26 1q38A16 PRO 47 HB2 0.01 0.06 0.01 -0.04 2.28 2.33 1q38A16 PRO 47 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1q38A16 PRO 47 HG2 0.01 0.07 0.05 -0.04 2.03 2.12 1q38A16 PRO 47 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 1q38A16 PRO 47 HD2 0.02 0.32 0.33 -0.04 3.68 4.31 1q38A16 PRO 47 HD3 0.02 0.06 0.21 -0.04 3.65 3.89 1q38A16 GLY 48 H 0.03 -0.12 -1.09 -0.55 8.43 6.70 1q38A16 GLY 48 HA2 0.01 0.15 0.63 -0.51 4.01 4.29 1q38A16 GLY 48 HA3 0.02 -0.00 0.20 -0.51 4.01 3.71 1q38A16 VAL 49 H 0.06 0.09 0.01 -0.55 8.24 7.85 1q38A16 VAL 49 HA -0.05 0.17 0.92 -0.75 4.13 4.42 1q38A16 VAL 49 HB -0.01 -0.02 -0.16 -0.04 2.12 1.89 1q38A16 VAL 49 HG13 -0.14 0.01 -0.02 -0.04 0.97 0.77 1q38A16 VAL 49 HG23 0.14 -0.03 -0.07 -0.04 0.95 0.95 1q38A16 VAL 50 H -0.11 0.16 0.10 -0.55 8.24 7.85 1q38A16 VAL 50 HA -0.00 0.24 0.74 -0.75 4.13 4.36 1q38A16 VAL 50 HB -0.00 0.09 -0.14 -0.04 2.12 2.03 1q38A16 VAL 50 HG13 -0.05 -0.02 0.08 -0.04 0.97 0.94 1q38A16 VAL 50 HG23 0.02 0.03 -0.34 -0.04 0.95 0.62 1q38A16 TYR 51 H 0.01 0.68 0.29 -0.55 8.29 8.71 1q38A16 TYR 51 HA -0.03 -0.22 1.01 -0.75 4.56 4.57 1q38A16 TYR 51 HB2 -0.34 0.03 0.06 -0.04 3.06 2.76 1q38A16 TYR 51 HB3 0.22 0.10 -0.29 -0.04 2.98 2.97 1q38A16 TYR 51 HD2 0.01 0.02 -0.21 -0.04 7.15 6.92 1q38A16 TYR 51 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 1q38A16 GLU 52 H 0.06 0.40 0.41 -0.55 8.60 8.92 1q38A16 GLU 52 HA 0.19 -0.07 0.64 -0.75 4.29 4.30 1q38A16 GLU 52 HB2 0.08 -0.05 0.10 -0.04 2.09 2.18 1q38A16 GLU 52 HB3 0.04 0.14 0.11 -0.04 1.99 2.24 1q38A16 GLU 52 HG2 0.25 -0.02 -0.18 -0.04 2.34 2.34 1q38A16 GLU 52 HG3 0.24 0.10 -0.28 -0.04 2.34 2.37 1q38A16 GLY 53 H 0.36 0.54 0.23 -0.55 8.43 9.01 1q38A16 GLY 53 HA2 0.62 0.18 1.04 -0.51 4.01 5.34 1q38A16 GLY 53 HA3 0.42 0.01 0.34 -0.51 4.01 4.26 1q38A16 GLN 54 H 0.41 0.28 0.27 -0.55 8.47 8.88 1q38A16 GLN 54 HA 0.19 0.26 1.17 -0.75 4.36 5.23 1q38A16 GLN 54 HB2 0.22 0.01 -0.09 -0.04 2.15 2.25 1q38A16 GLN 54 HB3 0.15 -0.08 0.26 -0.04 2.02 2.31 1q38A16 GLN 54 HG2 0.04 -0.07 -0.18 -0.04 2.40 2.15 1q38A16 GLN 54 HG3 0.09 0.06 -0.16 -0.04 2.39 2.34 1q38A16 GLN 54 HE21 -0.21 0.01 -0.06 -0.04 6.97 6.67 1q38A16 GLN 54 HE22 -0.15 -0.00 -0.08 -0.04 7.69 7.42 1q38A16 LEU 55 H 0.17 0.69 0.33 -0.55 8.37 9.02 1q38A16 LEU 55 HA 0.17 0.49 1.11 -0.75 4.35 5.36 1q38A16 LEU 55 HB2 0.13 0.01 0.20 -0.04 1.64 1.94 1q38A16 LEU 55 HB3 0.18 -0.06 0.11 -0.04 1.64 1.82 1q38A16 LEU 55 HG -0.10 -0.02 0.00 -0.04 1.64 1.48 1q38A16 LEU 55 HD13 -0.09 0.02 0.03 -0.04 0.93 0.86 1q38A16 LEU 55 HD23 0.00 -0.03 -0.14 -0.04 0.89 0.68 1q38A16 ILE 56 H 0.16 0.52 0.31 -0.55 8.25 8.69 1q38A16 ILE 56 HA 0.07 0.38 1.23 -0.75 4.18 5.11 1q38A16 ILE 56 HB 0.01 -0.06 0.15 -0.04 1.89 1.94 1q38A16 ILE 56 HG12 0.03 -0.02 0.02 -0.04 1.49 1.48 1q38A16 ILE 56 HG13 0.06 -0.09 -0.42 -0.04 1.21 0.72 1q38A16 ILE 56 HG23 -0.03 0.02 -0.01 -0.04 0.93 0.87 1q38A16 ILE 56 HD13 -0.03 0.00 -0.07 -0.04 0.88 0.74 1q38A16 SER 57 H -0.10 0.39 0.34 -0.55 8.46 8.55 1q38A16 SER 57 HA -0.81 0.12 0.75 -0.75 4.49 3.79 1q38A16 SER 57 HB2 -0.25 -0.10 0.01 -0.04 3.95 3.56 1q38A16 SER 57 HB3 -0.70 0.04 0.04 -0.04 3.93 3.27 1q38A16 ILE 58 H -0.29 0.52 0.33 -0.55 8.25 8.27 1q38A16 ILE 58 HA -0.12 -0.02 0.79 -0.75 4.18 4.07 1q38A16 ILE 58 HB -0.11 0.26 0.13 -0.04 1.89 2.13 1q38A16 ILE 58 HG12 -0.12 -0.00 -0.05 -0.04 1.49 1.28 1q38A16 ILE 58 HG13 -0.13 -0.06 -0.19 -0.04 1.21 0.79 1q38A16 ILE 58 HG23 -0.10 0.01 -0.13 -0.04 0.93 0.68 1q38A16 ILE 58 HD13 -0.08 0.05 -0.19 -0.04 0.88 0.62 1q38A16 GLN 59 H -0.12 0.23 -0.28 -0.55 8.47 7.75 1q38A16 GLN 59 HA -0.21 0.07 0.57 -0.75 4.36 4.03 1q38A16 GLN 59 HB2 -0.25 0.54 0.11 -0.04 2.15 2.51 1q38A16 GLN 59 HB3 -1.05 -0.22 0.11 -0.04 2.02 0.83 1q38A16 GLN 59 HG2 -0.17 0.01 0.04 -0.04 2.40 2.23 1q38A16 GLN 59 HG3 -0.33 0.07 0.08 -0.04 2.39 2.17 1q38A16 GLN 59 HE21 -0.14 0.09 0.06 -0.04 6.97 6.94 1q38A16 GLN 59 HE22 -0.14 -0.01 0.05 -0.04 7.69 7.55 1q38A16 GLN 60 H -0.41 0.18 0.17 -0.55 8.47 7.86 1q38A16 GLN 60 HA -0.12 0.14 0.40 -0.75 4.36 4.02 1q38A16 GLN 60 HB2 -0.07 0.09 0.09 -0.04 2.15 2.22 1q38A16 GLN 60 HB3 -0.14 0.00 0.15 -0.04 2.02 1.99 1q38A16 GLN 60 HG2 -0.25 -0.02 0.08 -0.04 2.40 2.18 1q38A16 GLN 60 HG3 -0.24 0.01 -0.07 -0.04 2.39 2.05 1q38A16 GLN 60 HE21 0.09 -0.02 0.01 -0.04 6.97 7.00 1q38A16 GLN 60 HE22 0.07 0.01 -0.01 -0.04 7.69 7.72 1q38A16 TYR 61 H -0.83 -0.01 -0.23 -0.55 8.29 6.67 1q38A16 TYR 61 HA -0.01 0.23 0.79 -0.75 4.56 4.81 1q38A16 TYR 61 HB2 0.01 0.02 0.10 -0.04 3.06 3.15 1q38A16 TYR 61 HB3 0.00 -0.00 0.03 -0.04 2.98 2.97 1q38A16 TYR 61 HD2 0.02 0.15 -0.11 -0.04 7.15 7.16 1q38A16 TYR 61 HE2 0.01 0.06 0.04 -0.04 6.85 6.92 1q38A16 GLY 62 H -0.15 -0.05 -0.52 -0.55 8.43 7.17 1q38A16 GLY 62 HA2 -0.06 -0.00 0.29 -0.51 4.01 3.73 1q38A16 GLY 62 HA3 0.02 0.23 0.77 -0.51 4.01 4.53 1q38A16 HIS 63 H -0.17 0.11 0.13 -0.55 8.41 7.94 1q38A16 HIS 63 HA -0.01 0.01 0.44 -0.75 4.63 4.32 1q38A16 HIS 63 HB2 0.09 0.27 -0.15 -0.04 3.26 3.44 1q38A16 HIS 63 HB3 0.04 0.00 -0.00 -0.04 3.20 3.20 1q38A16 HIS 63 HD2 -0.01 -0.02 -0.00 -0.04 6.97 6.89 1q38A16 HIS 63 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.67 1q38A16 GLN 64 H 0.07 0.09 0.15 -0.55 8.47 8.24 1q38A16 GLN 64 HA 0.04 0.10 0.51 -0.75 4.36 4.26 1q38A16 GLN 64 HB2 -0.11 0.09 -0.92 -0.04 2.15 1.16 1q38A16 GLN 64 HB3 -0.10 -0.04 -0.21 -0.04 2.02 1.63 1q38A16 GLN 64 HG2 -0.10 0.06 -0.14 -0.04 2.40 2.19 1q38A16 GLN 64 HG3 -0.11 -0.06 -0.27 -0.04 2.39 1.91 1q38A16 GLN 64 HE21 0.00 0.01 0.01 -0.04 6.97 6.96 1q38A16 GLN 64 HE22 -0.04 -0.03 -0.05 -0.04 7.69 7.53 1q38A16 GLU 65 H -0.05 0.46 0.36 -0.55 8.60 8.83 1q38A16 GLU 65 HA 0.03 0.20 0.84 -0.75 4.29 4.60 1q38A16 GLU 65 HB2 -0.03 -0.00 -0.16 -0.04 2.09 1.86 1q38A16 GLU 65 HB3 0.02 -0.08 0.06 -0.04 1.99 1.95 1q38A16 GLU 65 HG2 0.09 0.01 -0.01 -0.04 2.34 2.38 1q38A16 GLU 65 HG3 0.06 -0.02 0.12 -0.04 2.34 2.46 1q38A16 VAL 66 H 0.05 0.25 0.19 -0.55 8.24 8.18 1q38A16 VAL 66 HA 0.06 0.19 1.01 -0.75 4.13 4.63 1q38A16 VAL 66 HB 0.04 0.01 0.11 -0.04 2.12 2.23 1q38A16 VAL 66 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.82 1q38A16 VAL 66 HG23 0.05 0.05 -0.21 -0.04 0.95 0.80 1q38A16 THR 67 H 0.10 0.43 0.15 -0.55 8.28 8.41 1q38A16 THR 67 HA 0.05 0.14 0.91 -0.75 4.39 4.74 1q38A16 THR 67 HB 0.37 -0.01 -0.01 -0.04 4.32 4.62 1q38A16 THR 67 HG23 0.27 0.00 0.03 -0.04 1.22 1.47 1q38A16 ARG 68 H -0.21 0.20 0.15 -0.55 8.46 8.04 1q38A16 ARG 68 HA 0.07 0.29 1.17 -0.75 4.34 5.12 1q38A16 ARG 68 HB2 -0.09 0.00 0.05 -0.04 1.90 1.82 1q38A16 ARG 68 HB3 0.06 0.05 0.05 -0.04 1.80 1.92 1q38A16 ARG 68 HG2 0.00 0.03 -0.04 -0.04 1.67 1.62 1q38A16 ARG 68 HG3 -0.04 -0.15 -0.07 -0.04 1.67 1.37 1q38A16 ARG 68 HD2 -0.10 0.02 0.05 -0.04 3.22 3.16 1q38A16 ARG 68 HD3 -0.05 0.02 0.02 -0.04 3.22 3.16 1q38A16 PHE 69 H 0.22 0.76 0.34 -0.55 8.34 9.11 1q38A16 PHE 69 HA 0.11 0.08 0.74 -0.75 4.62 4.79 1q38A16 PHE 69 HB2 0.07 -0.03 -0.03 -0.04 3.15 3.12 1q38A16 PHE 69 HB3 0.09 0.06 -0.04 -0.04 3.06 3.12 1q38A16 PHE 69 HD2 0.05 -0.03 -0.13 -0.04 7.28 7.13 1q38A16 PHE 69 HE2 0.04 -0.03 -0.00 -0.04 7.38 7.34 1q38A16 PHE 69 HZ 0.03 -0.02 0.02 -0.04 7.32 7.31 1q38A16 ASP 70 H 0.24 0.17 0.17 -0.55 8.40 8.44 1q38A16 ASP 70 HA 0.26 0.13 0.97 -0.75 4.63 5.24 1q38A16 ASP 70 HB2 0.08 -0.03 -0.31 -0.04 2.71 2.40 1q38A16 ASP 70 HB3 0.11 -0.02 0.01 -0.04 2.70 2.76 1q38A16 PHE 71 H 0.02 0.73 0.34 -0.55 8.34 8.88 1q38A16 PHE 71 HA 0.05 0.18 0.78 -0.75 4.62 4.88 1q38A16 PHE 71 HB2 0.00 -0.00 0.05 -0.04 3.15 3.15 1q38A16 PHE 71 HB3 0.03 0.06 -0.24 -0.04 3.06 2.86 1q38A16 PHE 71 HD2 -0.00 0.04 -0.10 -0.04 7.28 7.18 1q38A16 PHE 71 HE2 -0.19 -0.00 -0.08 -0.04 7.38 7.06 1q38A16 PHE 71 HZ -0.47 -0.04 -0.10 -0.04 7.32 6.67 1q38A16 THR 72 H 0.16 0.29 0.13 -0.55 8.28 8.32 1q38A16 THR 72 HA -0.07 0.00 0.79 -0.75 4.39 4.36 1q38A16 THR 72 HB 0.03 0.60 0.03 -0.04 4.32 4.94 1q38A16 THR 72 HG23 0.03 -0.03 -0.26 -0.04 1.22 0.92 1q38A16 THR 73 H 0.01 -0.01 -0.03 -0.55 8.28 7.70 1q38A16 THR 73 HA 0.03 0.05 0.33 -0.75 4.39 4.05 1q38A16 THR 73 HB 0.06 0.27 0.40 -0.04 4.32 5.01 1q38A16 THR 73 HG23 0.15 -0.03 -0.25 -0.04 1.22 1.05 1q38A16 THR 74 H 0.01 0.10 0.22 -0.55 8.28 8.06 1q38A16 THR 74 HA -0.00 0.16 0.45 -0.75 4.39 4.24 1q38A16 THR 74 HB -0.02 0.08 0.19 -0.04 4.32 4.53 1q38A16 THR 74 HG23 -0.04 -0.16 -0.47 -0.04 1.22 0.52 1q38A16 SER 75 H -0.01 0.07 0.10 -0.55 8.46 8.07 1q38A16 SER 75 HA -0.00 0.02 0.39 -0.75 4.49 4.15 1q38A16 SER 75 HB2 0.01 0.04 -0.28 -0.04 3.95 3.68 1q38A16 SER 75 HB3 0.01 0.02 0.44 -0.04 3.93 4.36 1q38A16 THR 76 H -0.01 0.02 0.07 -0.55 8.28 7.82 1q38A16 THR 76 HA -0.00 0.26 0.80 -0.75 4.39 4.70 1q38A16 THR 76 HB -0.01 -0.01 0.11 -0.04 4.32 4.37 1q38A16 THR 76 HG23 -0.00 0.02 0.01 -0.04 1.22 1.20 1q38A16 SER 77 H -0.00 0.15 0.01 -0.55 8.46 8.07 1q38A16 SER 77 HA -0.00 0.14 0.62 -0.75 4.49 4.50 1q38A16 SER 77 HB2 -0.00 -0.00 0.23 -0.04 3.95 4.13 1q38A16 SER 77 HB3 -0.00 0.03 0.10 -0.04 3.93 4.03 1q38A16 THR 78 H -0.00 0.23 0.03 -0.55 8.28 7.99 1q38A16 THR 78 HA -0.00 0.11 0.51 -0.75 4.39 4.25 1q38A16 THR 78 HB -0.01 0.09 -0.05 -0.04 4.32 4.32 1q38A16 THR 78 HG23 -0.00 0.07 0.16 -0.04 1.22 1.41 1q38A16 PRO 79 HA -0.00 -0.01 0.34 -0.51 4.44 4.26 1q38A16 PRO 79 HB2 -0.00 0.03 0.02 -0.04 2.28 2.28 1q38A16 PRO 79 HB3 -0.00 0.02 0.04 -0.04 2.02 2.04 1q38A16 PRO 79 HG2 -0.00 0.05 0.07 -0.04 2.03 2.11 1q38A16 PRO 79 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 1q38A16 PRO 79 HD2 -0.00 0.12 0.22 -0.04 3.68 3.98 1q38A16 PRO 79 HD3 -0.00 0.13 0.15 -0.04 3.65 3.89 1q38A16 GLY 80 H -0.00 0.12 0.07 -0.55 8.43 8.08 1q38A16 GLY 80 HA2 -0.01 0.13 0.75 -0.51 4.01 4.37 1q38A16 GLY 80 HA3 -0.01 0.03 0.37 -0.51 4.01 3.89 1q38A16 SER 81 H -0.00 0.29 0.15 -0.55 8.46 8.35 1q38A16 SER 81 HA 0.01 0.12 0.52 -0.75 4.49 4.38 1q38A16 SER 81 HB2 0.02 -0.05 0.20 -0.04 3.95 4.08 1q38A16 SER 81 HB3 0.01 0.09 -0.12 -0.04 3.93 3.88 1q38A16 ARG 82 H 0.04 0.15 0.17 -0.55 8.46 8.26 1q38A16 ARG 82 HA 0.04 0.24 0.92 -0.75 4.34 4.78 1q38A16 ARG 82 HB2 0.09 -0.02 0.02 -0.04 1.90 1.96 1q38A16 ARG 82 HB3 0.14 -0.02 0.07 -0.04 1.80 1.95 1q38A16 ARG 82 HG2 0.03 0.03 0.05 -0.04 1.67 1.74 1q38A16 ARG 82 HG3 0.02 0.02 -0.24 -0.04 1.67 1.43 1q38A16 ARG 82 HD2 0.02 0.01 -0.06 -0.04 3.22 3.16 1q38A16 ARG 82 HD3 0.01 0.05 -0.06 -0.04 3.22 3.18 1q38A16 SER 83 H 0.13 0.28 0.14 -0.55 8.46 8.46 1q38A16 SER 83 HA 0.01 0.04 0.63 -0.75 4.49 4.42 1q38A16 SER 83 HB2 0.03 0.02 -0.30 -0.04 3.95 3.65 1q38A16 SER 83 HB3 0.05 0.03 -0.02 -0.04 3.93 3.95 1q38A16 HIS 84 H -0.16 0.05 0.14 -0.55 8.41 7.90 1q38A16 HIS 84 HA 0.16 0.10 0.48 -0.75 4.63 4.62 1q38A16 HIS 84 HB2 0.06 0.04 0.24 -0.04 3.26 3.55 1q38A16 HIS 84 HB3 0.05 0.12 -0.02 -0.04 3.20 3.31 1q38A16 HIS 84 HD2 0.01 0.04 0.03 -0.04 6.97 7.00 1q38A16 HIS 84 HE1 0.02 -0.03 -0.11 -0.04 7.75 7.59 1q38A16 HIS 85 H -0.05 -0.06 0.14 -0.55 8.41 7.89 1q38A16 HIS 85 HA -0.03 0.00 0.38 -0.75 4.63 4.23 1q38A16 HIS 85 HB2 0.18 0.30 -0.11 -0.04 3.26 3.59 1q38A16 HIS 85 HB3 0.17 -0.02 0.02 -0.04 3.20 3.33 1q38A16 HIS 85 HD2 0.13 0.01 -0.00 -0.04 6.97 7.07 1q38A16 HIS 85 HE1 0.04 0.02 -0.05 -0.04 7.75 7.72 1q38A16 HIS 86 H -0.01 0.13 0.08 -0.55 8.41 8.07 1q38A16 HIS 86 HA -0.09 0.18 0.68 -0.75 4.63 4.65 1q38A16 HIS 86 HB2 -0.12 -0.04 0.13 -0.04 3.26 3.20 1q38A16 HIS 86 HB3 -0.15 0.01 0.27 -0.04 3.20 3.28 1q38A16 HIS 86 HD2 -0.02 -0.01 0.02 -0.04 6.97 6.91 1q38A16 HIS 86 HE1 0.02 0.02 -0.02 -0.04 7.75 7.72 1q38A16 HIS 87 H 0.03 0.51 -0.14 -0.55 8.41 8.26 1q38A16 HIS 87 HA 0.06 0.12 0.90 -0.75 4.63 4.96 1q38A16 HIS 87 HB2 0.07 0.13 0.07 -0.04 3.26 3.49 1q38A16 HIS 87 HB3 0.07 -0.07 0.04 -0.04 3.20 3.20 1q38A16 HIS 87 HD2 0.05 -0.02 0.05 -0.04 6.97 6.99 1q38A16 HIS 87 HE1 0.11 -0.02 -0.05 -0.04 7.75 7.75 1q38A16 HIS 88 H 0.17 0.20 0.03 -0.55 8.41 8.27 1q38A16 HIS 88 HA 0.05 0.19 0.57 -0.75 4.63 4.68 1q38A16 HIS 88 HB2 -0.01 -0.03 0.08 -0.04 3.26 3.26 1q38A16 HIS 88 HB3 0.04 0.04 0.06 -0.04 3.20 3.30 1q38A16 HIS 88 HD2 0.02 0.00 0.07 -0.04 6.97 7.02 1q38A16 HIS 88 HE1 -0.04 -0.00 -0.02 -0.04 7.75 7.63 1q38A16 HIS 89 H 0.26 -0.04 -0.54 -0.55 8.41 7.54 1q38A16 HIS 89 HA 0.06 0.14 0.32 -0.75 4.63 4.40 1q38A16 HIS 89 HB2 0.09 -0.06 0.02 -0.04 3.26 3.27 1q38A16 HIS 89 HB3 0.03 0.05 0.01 -0.04 3.20 3.25 1q38A16 HIS 89 HD2 0.01 0.00 0.00 -0.04 6.97 6.94 1q38A16 HIS 89 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.72