============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 16 0.840 8.367 49.433 49.696 -99.200 -91.000 TRP 25 1.040 22.701 54.207 33.088 -99.200 -91.000 TRP6 25 1.020 22.581 56.543 33.411 -99.200 -91.000 PHE 31 1.000 37.376 59.919 28.383 -99.200 -91.000 PHE 41 1.000 46.394 62.242 28.838 -99.200 -91.000 PHE 49 1.000 34.043 57.408 38.547 -99.200 -91.000 PHE 53 1.000 31.199 62.106 30.238 -99.200 -91.000 PHE 58 1.000 26.747 55.250 38.841 -99.200 -91.000 TRP 69 1.040 37.014 56.243 16.036 -99.200 -91.000 TRP6 69 1.020 35.878 55.278 17.866 -99.200 -91.000 TYR 79 0.840 48.457 58.059 4.425 -99.200 -91.000 PHE 81 1.000 51.236 57.173 15.432 -99.200 -91.000 PHE 88 1.000 44.245 45.310 32.347 -99.200 -91.000 PHE 97 1.000 45.732 45.233 21.958 -99.200 -91.000 TYR 112 0.840 42.371 48.185 25.912 -99.200 -91.000 PHE 146 1.000 30.053 55.159 34.723 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a34A1 THR 13 HA -0.00 -0.02 0.13 -0.75 4.39 3.75 1a34A1 THR 13 HB -0.00 -0.01 0.15 -0.04 4.32 4.41 1a34A1 THR 13 HG23 -0.00 -0.00 0.03 -0.04 1.22 1.21 1a34A1 GLY 14 H -0.00 0.23 0.04 -0.55 8.43 8.15 1a34A1 GLY 14 HA2 0.00 -0.01 0.37 -0.51 4.01 3.86 1a34A1 GLY 14 HA3 0.00 0.12 0.77 -0.51 4.01 4.38 1a34A1 ASP 15 H 0.00 0.36 0.09 -0.55 8.40 8.30 1a34A1 ASP 15 HA -0.00 0.03 0.20 -0.75 4.63 4.11 1a34A1 ASP 15 HB2 0.00 0.14 -0.26 -0.04 2.71 2.55 1a34A1 ASP 15 HB3 0.00 -0.18 0.22 -0.04 2.70 2.69 1a34A1 ASN 16 H 0.00 0.35 0.14 -0.55 8.53 8.47 1a34A1 ASN 16 HA 0.00 0.04 0.29 -0.75 4.76 4.34 1a34A1 ASN 16 HB2 0.00 0.26 0.56 -0.04 2.88 3.66 1a34A1 ASN 16 HB3 0.00 -0.04 0.15 -0.04 2.79 2.86 1a34A1 ASN 16 HD21 0.00 0.00 -0.04 -0.04 7.03 6.95 1a34A1 ASN 16 HD22 0.00 -0.01 0.02 -0.04 7.74 7.72 1a34A1 SER 17 H 0.00 -0.12 -0.63 -0.55 8.46 7.17 1a34A1 SER 17 HA -0.00 0.05 0.44 -0.75 4.49 4.22 1a34A1 SER 17 HB2 -0.00 0.06 -0.06 -0.04 3.95 3.91 1a34A1 SER 17 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.91 1a34A1 ASN 18 H -0.00 0.12 0.17 -0.55 8.53 8.27 1a34A1 ASN 18 HA 0.00 0.22 0.85 -0.75 4.76 5.08 1a34A1 ASN 18 HB2 0.00 -0.02 0.06 -0.04 2.88 2.88 1a34A1 ASN 18 HB3 0.00 -0.01 0.12 -0.04 2.79 2.86 1a34A1 ASN 18 HD21 0.00 -0.00 -0.03 -0.04 7.03 6.96 1a34A1 ASN 18 HD22 0.00 -0.03 0.00 -0.04 7.74 7.67 1a34A1 VAL 19 H -0.00 0.04 -0.01 -0.55 8.24 7.72 1a34A1 VAL 19 HA -0.00 0.18 0.81 -0.75 4.13 4.36 1a34A1 VAL 19 HB -0.00 -0.22 0.02 -0.04 2.12 1.88 1a34A1 VAL 19 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 1a34A1 VAL 19 HG23 -0.00 0.01 -0.09 -0.04 0.95 0.83 1a34A1 VAL 20 H -0.00 0.10 0.12 -0.55 8.24 7.90 1a34A1 VAL 20 HA -0.00 0.08 0.50 -0.75 4.13 3.95 1a34A1 VAL 20 HB -0.00 0.06 -0.00 -0.04 2.12 2.13 1a34A1 VAL 20 HG13 -0.00 0.01 0.04 -0.04 0.97 0.97 1a34A1 VAL 20 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.93 1a34A1 THR 21 H -0.00 0.21 0.18 -0.55 8.28 8.12 1a34A1 THR 21 HA -0.00 0.13 0.76 -0.75 4.39 4.52 1a34A1 THR 21 HB -0.00 0.04 0.05 -0.04 4.32 4.36 1a34A1 THR 21 HG23 -0.00 0.03 -0.20 -0.04 1.22 1.01 1a34A1 MET 22 H -0.00 0.10 0.10 -0.55 8.47 8.13 1a34A1 MET 22 HA -0.00 0.05 0.49 -0.75 4.52 4.31 1a34A1 MET 22 HB2 -0.00 -0.00 0.08 -0.04 2.15 2.18 1a34A1 MET 22 HB3 -0.00 -0.01 0.06 -0.04 2.03 2.04 1a34A1 MET 22 HG2 -0.00 -0.01 -0.24 -0.04 2.63 2.33 1a34A1 MET 22 HG3 -0.00 0.03 0.04 -0.04 2.56 2.58 1a34A1 MET 22 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 1a34A1 ILE 23 H -0.00 0.19 0.20 -0.55 8.25 8.09 1a34A1 ILE 23 HA -0.01 0.15 0.75 -0.75 4.18 4.32 1a34A1 ILE 23 HB -0.01 -0.02 0.16 -0.04 1.89 1.99 1a34A1 ILE 23 HG12 -0.01 0.04 0.01 -0.04 1.49 1.50 1a34A1 ILE 23 HG13 -0.01 0.06 -0.12 -0.04 1.21 1.10 1a34A1 ILE 23 HG23 -0.01 -0.02 -0.20 -0.04 0.93 0.66 1a34A1 ILE 23 HD13 -0.01 0.00 0.00 -0.04 0.88 0.83 1a34A1 ARG 24 H -0.00 0.20 0.00 -0.55 8.46 8.10 1a34A1 ARG 24 HA -0.00 0.15 0.73 -0.75 4.34 4.47 1a34A1 ARG 24 HB2 -0.00 -0.01 0.18 -0.04 1.90 2.02 1a34A1 ARG 24 HB3 -0.00 0.05 0.10 -0.04 1.80 1.91 1a34A1 ARG 24 HG2 -0.00 0.01 -0.13 -0.04 1.67 1.51 1a34A1 ARG 24 HG3 -0.00 0.00 -0.05 -0.04 1.67 1.58 1a34A1 ARG 24 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.19 1a34A1 ARG 24 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.19 1a34A1 ALA 25 H -0.00 0.37 -0.12 -0.55 8.40 8.11 1a34A1 ALA 25 HA -0.01 -0.03 0.30 -0.75 4.34 3.84 1a34A1 ALA 25 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1a34A1 GLY 26 H -0.01 0.07 0.07 -0.55 8.43 8.01 1a34A1 GLY 26 HA2 0.00 0.18 0.75 -0.51 4.01 4.44 1a34A1 GLY 26 HA3 -0.00 -0.07 0.41 -0.51 4.01 3.84 1a34A1 SER 27 H 0.01 0.06 0.12 -0.55 8.46 8.10 1a34A1 SER 27 HA 0.04 0.08 0.50 -0.75 4.49 4.36 1a34A1 SER 27 HB2 0.05 0.00 0.06 -0.04 3.95 4.02 1a34A1 SER 27 HB2 0.05 0.00 0.06 -0.04 3.95 4.02 1a34A1 SER 27 HB3 0.03 0.00 0.09 -0.04 3.93 4.01 1a34A1 SER 27 HB3 0.03 0.00 0.09 -0.04 3.93 4.01 1a34A1 TYR 28 H 0.15 0.06 0.14 -0.55 8.29 8.08 1a34A1 TYR 28 HA -0.00 0.10 0.46 -0.75 4.56 4.37 1a34A1 TYR 28 HB2 -0.00 -0.03 0.13 -0.04 3.06 3.12 1a34A1 TYR 28 HB3 -0.00 -0.04 0.11 -0.04 2.98 3.01 1a34A1 TYR 28 HD2 -0.00 -0.01 -0.09 -0.04 7.15 7.00 1a34A1 TYR 28 HE2 -0.01 -0.04 -0.02 -0.04 6.85 6.74 1a34A1 PRO 29 HA -0.07 0.07 0.40 -0.51 4.44 4.32 1a34A1 PRO 29 HB2 -0.13 0.15 0.10 -0.04 2.28 2.36 1a34A1 PRO 29 HB3 -0.13 0.00 0.10 -0.04 2.02 1.95 1a34A1 PRO 29 HG2 -0.40 0.04 -0.08 -0.04 2.03 1.54 1a34A1 PRO 29 HG3 -0.25 0.01 0.05 -0.04 2.03 1.80 1a34A1 PRO 29 HD2 -1.36 0.04 0.14 -0.04 3.68 2.46 1a34A1 PRO 29 HD3 -0.35 0.18 0.22 -0.04 3.65 3.66 1a34A1 LYS 30 H -0.03 0.07 0.15 -0.55 8.42 8.05 1a34A1 LYS 30 HA 0.05 0.09 0.72 -0.75 4.32 4.43 1a34A1 LYS 30 HB2 -0.00 -0.02 0.09 -0.04 1.87 1.90 1a34A1 LYS 30 HB3 0.02 0.04 0.08 -0.04 1.79 1.89 1a34A1 LYS 30 HG2 0.01 -0.04 0.10 -0.04 1.46 1.49 1a34A1 LYS 30 HG3 0.01 0.00 0.05 -0.04 1.46 1.48 1a34A1 LYS 30 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 1a34A1 LYS 30 HD3 0.05 0.05 -0.05 -0.04 1.68 1.68 1a34A1 LYS 30 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1a34A1 LYS 30 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1a34A1 VAL 31 H 0.06 0.17 0.18 -0.55 8.24 8.09 1a34A1 VAL 31 HA -0.01 0.20 0.79 -0.75 4.13 4.36 1a34A1 VAL 31 HB 0.02 -0.06 0.02 -0.04 2.12 2.06 1a34A1 VAL 31 HG13 -0.07 0.06 -0.27 -0.04 0.97 0.64 1a34A1 VAL 31 HG23 0.15 0.00 -0.08 -0.04 0.95 0.98 1a34A1 ASN 32 H -0.00 0.22 -0.00 -0.55 8.53 8.20 1a34A1 ASN 32 HA 0.01 0.12 0.50 -0.75 4.76 4.63 1a34A1 ASN 32 HB2 0.01 0.10 -0.11 -0.04 2.88 2.84 1a34A1 ASN 32 HB3 -0.00 -0.01 0.01 -0.04 2.79 2.75 1a34A1 ASN 32 HD21 0.03 0.15 -0.20 -0.04 7.03 6.97 1a34A1 ASN 32 HD22 0.02 -0.03 -0.09 -0.04 7.74 7.60 1a34A1 PRO 33 HA -0.03 0.11 0.49 -0.51 4.44 4.51 1a34A1 PRO 33 HB2 -0.03 0.05 0.02 -0.04 2.28 2.29 1a34A1 PRO 33 HB3 -0.01 0.01 0.10 -0.04 2.02 2.07 1a34A1 PRO 33 HG2 -0.02 0.05 0.04 -0.04 2.03 2.06 1a34A1 PRO 33 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1a34A1 PRO 33 HD2 0.00 0.12 0.15 -0.04 3.68 3.91 1a34A1 PRO 33 HD3 0.01 0.11 0.04 -0.04 3.65 3.78 1a34A1 THR 34 H -0.02 0.03 -0.34 -0.55 8.28 7.40 1a34A1 THR 34 HA -0.09 0.24 0.84 -0.75 4.39 4.62 1a34A1 THR 34 HB -0.09 0.03 0.09 -0.04 4.32 4.31 1a34A1 THR 34 HG23 -0.09 -0.01 -0.13 -0.04 1.22 0.95 1a34A1 PRO 35 HA 0.05 0.02 0.40 -0.51 4.44 4.40 1a34A1 PRO 35 HB2 0.01 0.17 0.09 -0.04 2.28 2.50 1a34A1 PRO 35 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 1a34A1 PRO 35 HG2 -0.13 0.08 -0.01 -0.04 2.03 1.94 1a34A1 PRO 35 HG3 -0.08 0.03 0.02 -0.04 2.03 1.96 1a34A1 PRO 35 HD2 -0.10 0.11 0.10 -0.04 3.68 3.74 1a34A1 PRO 35 HD3 -0.06 0.18 -0.32 -0.04 3.65 3.40 1a34A1 THR 36 H 0.12 0.02 0.16 -0.55 8.28 8.03 1a34A1 THR 36 HA 0.40 0.18 0.58 -0.75 4.39 4.79 1a34A1 THR 36 HB 0.16 0.05 0.11 -0.04 4.32 4.60 1a34A1 THR 36 HG23 0.14 -0.03 0.07 -0.04 1.22 1.36 1a34A1 TRP 37 H 0.28 0.50 0.22 -0.55 7.97 8.42 1a34A1 TRP 37 HA 0.09 0.07 0.69 -0.75 4.62 4.72 1a34A1 TRP 37 HB2 0.25 0.10 -0.35 -0.04 3.23 3.19 1a34A1 TRP 37 HB3 0.05 -0.07 0.04 -0.04 3.23 3.20 1a34A1 TRP 37 HD1 0.07 -0.11 0.13 -0.04 7.22 7.27 1a34A1 TRP 37 HE1 0.05 -0.03 0.03 -0.04 10.20 10.21 1a34A1 TRP 37 HE3 0.22 -0.03 -0.05 -0.04 7.59 7.70 1a34A1 TRP 37 HZ2 0.04 -0.04 0.01 -0.04 7.44 7.41 1a34A1 TRP 37 HZ3 0.07 0.15 0.07 -0.04 7.13 7.38 1a34A1 TRP 37 HH2 0.04 -0.04 0.02 -0.04 7.19 7.17 1a34A1 VAL 38 H 0.39 0.16 0.16 -0.55 8.24 8.40 1a34A1 VAL 38 HA 0.05 0.23 1.05 -0.75 4.13 4.70 1a34A1 VAL 38 HB 0.11 -0.02 0.18 -0.04 2.12 2.35 1a34A1 VAL 38 HG13 0.01 0.01 -0.08 -0.04 0.97 0.86 1a34A1 VAL 38 HG23 0.08 -0.01 0.00 -0.04 0.95 0.98 1a34A1 ARG 39 H -0.05 0.73 0.46 -0.55 8.46 9.04 1a34A1 ARG 39 HA -0.19 0.16 0.89 -0.75 4.34 4.46 1a34A1 ARG 39 HB2 0.04 -0.02 -0.04 -0.04 1.90 1.84 1a34A1 ARG 39 HB3 -0.23 0.03 -0.07 -0.04 1.80 1.49 1a34A1 ARG 39 HG2 -0.40 -0.12 -0.87 -0.04 1.67 0.23 1a34A1 ARG 39 HG3 -0.47 0.03 -0.17 -0.04 1.67 1.01 1a34A1 ARG 39 HD2 -0.88 0.10 -0.03 -0.04 3.22 2.37 1a34A1 ARG 39 HD3 -2.92 -0.00 -0.11 -0.04 3.22 0.15 1a34A1 ALA 40 H -0.14 0.25 0.10 -0.55 8.40 8.07 1a34A1 ALA 40 HA -0.08 0.24 0.74 -0.75 4.34 4.49 1a34A1 ALA 40 HB3 -0.05 -0.00 0.02 -0.04 1.41 1.33 1a34A1 ILE 41 H -0.10 0.69 0.17 -0.55 8.25 8.46 1a34A1 ILE 41 HA -0.29 0.21 0.80 -0.75 4.18 4.14 1a34A1 ILE 41 HB -0.13 -0.07 0.13 -0.04 1.89 1.78 1a34A1 ILE 41 HG12 -0.06 -0.06 -0.15 -0.04 1.49 1.18 1a34A1 ILE 41 HG13 0.01 0.01 -0.05 -0.04 1.21 1.15 1a34A1 ILE 41 HG23 -0.91 0.01 -0.18 -0.04 0.93 -0.19 1a34A1 ILE 41 HD13 -0.31 0.02 -0.07 -0.04 0.88 0.48 1a34A1 PRO 42 HA -0.03 0.36 1.03 -0.51 4.44 5.29 1a34A1 PRO 42 HB2 0.00 -0.01 0.03 -0.04 2.28 2.27 1a34A1 PRO 42 HB3 -0.05 -0.01 0.04 -0.04 2.02 1.95 1a34A1 PRO 42 HG2 0.08 0.01 0.17 -0.04 2.03 2.25 1a34A1 PRO 42 HG3 -0.02 0.03 0.09 -0.04 2.03 2.09 1a34A1 PRO 42 HD2 -0.20 0.08 0.26 -0.04 3.68 3.78 1a34A1 PRO 42 HD3 -0.12 0.33 0.33 -0.04 3.65 4.15 1a34A1 PHE 43 H -0.15 0.60 0.33 -0.55 8.34 8.57 1a34A1 PHE 43 HA 0.11 0.09 0.48 -0.75 4.62 4.55 1a34A1 PHE 43 HB2 0.16 -0.02 0.13 -0.04 3.15 3.38 1a34A1 PHE 43 HB3 0.23 0.12 -0.15 -0.04 3.06 3.22 1a34A1 PHE 43 HD2 -0.03 0.06 -0.33 -0.04 7.28 6.95 1a34A1 PHE 43 HE2 0.01 -0.03 -0.17 -0.04 7.38 7.15 1a34A1 PHE 43 HZ 0.01 -0.03 -0.17 -0.04 7.32 7.09 1a34A1 GLU 44 H 0.22 0.16 0.18 -0.55 8.60 8.62 1a34A1 GLU 44 HA -0.10 0.28 1.18 -0.75 4.29 4.89 1a34A1 GLU 44 HB2 0.04 -0.03 0.06 -0.04 2.09 2.11 1a34A1 GLU 44 HB3 -0.02 0.03 0.00 -0.04 1.99 1.97 1a34A1 GLU 44 HG2 -0.01 0.00 -0.09 -0.04 2.34 2.20 1a34A1 GLU 44 HG3 -0.03 0.01 -0.10 -0.04 2.34 2.18 1a34A1 VAL 45 H -0.08 0.63 0.37 -0.55 8.24 8.60 1a34A1 VAL 45 HA -0.08 0.14 0.81 -0.75 4.13 4.25 1a34A1 VAL 45 HB -0.64 0.07 0.04 -0.04 2.12 1.55 1a34A1 VAL 45 HG13 0.25 -0.00 -0.19 -0.04 0.97 0.98 1a34A1 VAL 45 HG23 -0.09 0.00 -0.11 -0.04 0.95 0.71 1a34A1 SER 46 H -0.32 0.14 0.16 -0.55 8.46 7.89 1a34A1 SER 46 HA -0.15 0.25 0.96 -0.75 4.49 4.80 1a34A1 SER 46 HB2 -0.15 -0.05 0.15 -0.04 3.95 3.86 1a34A1 SER 46 HB3 -0.10 0.06 0.03 -0.04 3.93 3.87 1a34A1 VAL 47 H -0.13 0.69 0.17 -0.55 8.24 8.43 1a34A1 VAL 47 HA -0.11 0.11 0.78 -0.75 4.13 4.16 1a34A1 VAL 47 HB -0.08 0.10 -0.14 -0.04 2.12 1.95 1a34A1 VAL 47 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 1a34A1 VAL 47 HG23 -0.13 0.01 -0.39 -0.04 0.95 0.40 1a34A1 GLN 48 H 0.02 0.20 0.11 -0.55 8.47 8.25 1a34A1 GLN 48 HA -0.01 0.13 0.84 -0.75 4.36 4.57 1a34A1 GLN 48 HB2 0.04 0.00 0.04 -0.04 2.15 2.19 1a34A1 GLN 48 HB3 0.02 0.06 -0.00 -0.04 2.02 2.06 1a34A1 GLN 48 HG2 0.01 -0.00 -0.01 -0.04 2.40 2.36 1a34A1 GLN 48 HG3 0.01 -0.01 -0.22 -0.04 2.39 2.13 1a34A1 GLN 48 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.92 1a34A1 GLN 48 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 1a34A1 SER 49 H 0.00 0.10 0.10 -0.55 8.46 8.12 1a34A1 SER 49 HA 0.01 0.12 0.47 -0.75 4.49 4.34 1a34A1 SER 49 HB2 0.00 0.00 0.10 -0.04 3.95 4.01 1a34A1 SER 49 HB2 0.00 0.00 0.10 -0.04 3.95 4.01 1a34A1 SER 49 HB3 0.01 0.00 0.15 -0.04 3.93 4.05 1a34A1 SER 49 HB3 0.01 0.00 0.15 -0.04 3.93 4.05 1a34A1 GLY 50 H 0.06 0.18 0.19 -0.55 8.43 8.30 1a34A1 GLY 50 HA2 0.07 -0.01 0.28 -0.51 4.01 3.84 1a34A1 GLY 50 HA3 0.05 0.03 0.35 -0.51 4.01 3.92 1a34A1 ILE 51 H 0.05 0.37 -0.39 -0.55 8.25 7.73 1a34A1 ILE 51 HA 0.04 0.11 0.89 -0.75 4.18 4.47 1a34A1 ILE 51 HB 0.06 -0.04 -0.06 -0.04 1.89 1.80 1a34A1 ILE 51 HG12 0.03 0.02 -0.13 -0.04 1.49 1.38 1a34A1 ILE 51 HG13 0.03 0.12 -0.41 -0.04 1.21 0.92 1a34A1 ILE 51 HG23 0.06 0.04 -0.09 -0.04 0.93 0.90 1a34A1 ILE 51 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.78 1a34A1 ALA 52 H 0.05 0.11 0.11 -0.55 8.40 8.12 1a34A1 ALA 52 HA 0.08 0.26 0.71 -0.75 4.34 4.64 1a34A1 ALA 52 HB3 0.03 -0.02 -0.00 -0.04 1.41 1.38 1a34A1 PHE 53 H 0.17 0.62 0.35 -0.55 8.34 8.93 1a34A1 PHE 53 HA 0.02 0.15 0.94 -0.75 4.62 4.98 1a34A1 PHE 53 HB2 0.02 0.03 0.06 -0.04 3.15 3.21 1a34A1 PHE 53 HB3 0.02 -0.04 0.16 -0.04 3.06 3.15 1a34A1 PHE 53 HD2 0.03 -0.07 -0.10 -0.04 7.28 7.10 1a34A1 PHE 53 HE2 0.07 -0.06 -0.02 -0.04 7.38 7.32 1a34A1 PHE 53 HZ 0.06 -0.04 0.04 -0.04 7.32 7.35 1a34A1 LYS 54 H -0.47 0.19 0.09 -0.55 8.42 7.68 1a34A1 LYS 54 HA -0.13 0.19 0.86 -0.75 4.32 4.49 1a34A1 LYS 54 HB2 -0.25 -0.00 0.13 -0.04 1.87 1.71 1a34A1 LYS 54 HB3 -0.14 0.01 -0.06 -0.04 1.79 1.56 1a34A1 LYS 54 HG2 -0.08 0.01 -0.10 -0.04 1.46 1.25 1a34A1 LYS 54 HG3 -0.11 -0.01 -0.09 -0.04 1.46 1.21 1a34A1 LYS 54 HD2 -0.09 0.00 -0.02 -0.04 1.69 1.55 1a34A1 LYS 54 HD3 -0.07 -0.00 -0.06 -0.04 1.68 1.50 1a34A1 LYS 54 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.87 1a34A1 LYS 54 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.88 1a34A1 VAL 55 H -0.03 0.67 0.32 -0.55 8.24 8.64 1a34A1 VAL 55 HA 0.15 0.14 0.55 -0.75 4.13 4.21 1a34A1 VAL 55 HB 0.11 -0.18 0.17 -0.04 2.12 2.18 1a34A1 VAL 55 HG13 0.34 0.02 -0.18 -0.04 0.97 1.11 1a34A1 VAL 55 HG23 0.26 0.03 -0.09 -0.04 0.95 1.11 1a34A1 PRO 56 HA -0.01 0.18 0.64 -0.51 4.44 4.75 1a34A1 PRO 56 HB2 0.03 -0.08 0.07 -0.04 2.28 2.25 1a34A1 PRO 56 HB3 -0.01 0.10 0.10 -0.04 2.02 2.17 1a34A1 PRO 56 HG2 0.06 -0.05 0.09 -0.04 2.03 2.09 1a34A1 PRO 56 HG3 0.04 0.08 0.10 -0.04 2.03 2.21 1a34A1 PRO 56 HD2 0.21 0.05 0.23 -0.04 3.68 4.13 1a34A1 PRO 56 HD3 -0.06 0.38 0.34 -0.04 3.65 4.27 1a34A1 VAL 57 H 0.01 0.82 0.26 -0.55 8.24 8.79 1a34A1 VAL 57 HA -0.07 0.05 0.34 -0.75 4.13 3.69 1a34A1 VAL 57 HB 0.05 0.24 -0.05 -0.04 2.12 2.32 1a34A1 VAL 57 HG13 -0.01 -0.04 -0.43 -0.04 0.97 0.44 1a34A1 VAL 57 HG23 -0.01 -0.03 -0.30 -0.04 0.95 0.56 1a34A1 GLY 58 H 0.05 0.39 -0.11 -0.55 8.43 8.21 1a34A1 GLY 58 HA2 0.30 -0.01 0.34 -0.51 4.01 4.13 1a34A1 GLY 58 HA3 0.11 0.08 0.29 -0.51 4.01 3.98 1a34A1 SER 59 H -0.08 0.31 -0.72 -0.55 8.46 7.42 1a34A1 SER 59 HA -0.09 0.04 0.31 -0.75 4.49 4.00 1a34A1 SER 59 HB2 -0.41 0.18 -0.03 -0.04 3.95 3.65 1a34A1 SER 59 HB3 -0.79 -0.04 -0.05 -0.04 3.93 3.01 1a34A1 LEU 60 H -0.32 0.54 -0.41 -0.55 8.37 7.64 1a34A1 LEU 60 HA -0.22 0.06 0.40 -0.75 4.35 3.84 1a34A1 LEU 60 HB2 -0.62 0.13 -0.07 -0.04 1.64 1.04 1a34A1 LEU 60 HB3 -0.11 -0.06 -0.05 -0.04 1.64 1.38 1a34A1 LEU 60 HG -0.29 -0.00 -0.11 -0.04 1.64 1.20 1a34A1 LEU 60 HD13 -0.26 -0.02 -0.13 -0.04 0.93 0.48 1a34A1 LEU 60 HD23 -0.15 -0.00 -0.13 -0.04 0.89 0.57 1a34A1 PHE 61 H -0.10 0.33 -0.40 -0.55 8.34 7.62 1a34A1 PHE 61 HA 0.15 0.12 0.62 -0.75 4.62 4.75 1a34A1 PHE 61 HB2 0.09 0.01 0.14 -0.04 3.15 3.35 1a34A1 PHE 61 HB3 0.13 0.08 -0.02 -0.04 3.06 3.21 1a34A1 PHE 61 HD2 0.21 0.05 -0.09 -0.04 7.28 7.41 1a34A1 PHE 61 HE2 0.22 -0.05 -0.39 -0.04 7.38 7.12 1a34A1 PHE 61 HZ 0.08 -0.04 -0.51 -0.04 7.32 6.82 1a34A1 SER 62 H 0.20 0.21 -0.11 -0.55 8.46 8.20 1a34A1 SER 62 HA 0.04 0.16 0.62 -0.75 4.49 4.56 1a34A1 SER 62 HB2 -0.03 0.30 -0.30 -0.04 3.95 3.87 1a34A1 SER 62 HB3 -0.22 0.05 -0.20 -0.04 3.93 3.52 1a34A1 ALA 63 H -0.03 0.30 0.16 -0.55 8.40 8.29 1a34A1 ALA 63 HA 0.01 -0.00 0.52 -0.75 4.34 4.12 1a34A1 ALA 63 HB3 -0.02 0.05 0.13 -0.04 1.41 1.53 1a34A1 ASN 64 H -0.22 0.07 -0.30 -0.55 8.53 7.53 1a34A1 ASN 64 HA -0.16 0.10 0.38 -0.75 4.76 4.32 1a34A1 ASN 64 HB2 -0.83 0.03 -0.05 -0.04 2.88 2.00 1a34A1 ASN 64 HB3 -0.43 0.08 0.06 -0.04 2.79 2.45 1a34A1 ASN 64 HD21 -0.13 0.00 0.02 -0.04 7.03 6.88 1a34A1 ASN 64 HD22 -0.28 0.07 0.01 -0.04 7.74 7.49 1a34A1 PHE 65 H -0.19 0.21 -0.49 -0.55 8.34 7.31 1a34A1 PHE 65 HA -0.06 0.23 0.82 -0.75 4.62 4.86 1a34A1 PHE 65 HB2 -0.11 -0.03 0.02 -0.04 3.15 2.99 1a34A1 PHE 65 HB3 -0.16 0.02 0.13 -0.04 3.06 3.01 1a34A1 PHE 65 HD2 -0.06 0.06 -0.09 -0.04 7.28 7.16 1a34A1 PHE 65 HE2 -0.06 0.22 0.00 -0.04 7.38 7.50 1a34A1 PHE 65 HZ 0.06 -0.03 -0.04 -0.04 7.32 7.28 1a34A1 ARG 66 H 0.03 0.25 -0.17 -0.55 8.46 8.02 1a34A1 ARG 66 HA 0.11 -0.02 0.36 -0.75 4.34 4.04 1a34A1 ARG 66 HB2 0.30 0.20 0.27 -0.04 1.90 2.62 1a34A1 ARG 66 HB3 0.32 -0.05 0.22 -0.04 1.80 2.24 1a34A1 ARG 66 HG2 0.12 0.00 -0.06 -0.04 1.67 1.69 1a34A1 ARG 66 HG3 0.12 0.04 -0.44 -0.04 1.67 1.35 1a34A1 ARG 66 HD2 0.51 0.04 -0.01 -0.04 3.22 3.72 1a34A1 ARG 66 HD3 0.26 -0.04 0.02 -0.04 3.22 3.42 1a34A1 THR 67 H 0.10 0.35 -0.12 -0.55 8.28 8.06 1a34A1 THR 67 HA 0.32 0.24 0.77 -0.75 4.39 4.97 1a34A1 THR 67 HB -0.30 -0.02 0.17 -0.04 4.32 4.13 1a34A1 THR 67 HG23 -0.76 0.08 -0.17 -0.04 1.22 0.33 1a34A1 ASP 68 H 0.11 0.13 -0.26 -0.55 8.40 7.82 1a34A1 ASP 68 HA 0.16 0.15 0.22 -0.75 4.63 4.40 1a34A1 ASP 68 HB2 0.04 0.09 0.02 -0.04 2.71 2.82 1a34A1 ASP 68 HB3 0.06 -0.21 -0.15 -0.04 2.70 2.35 1a34A1 SER 69 H 0.05 0.06 -0.54 -0.55 8.46 7.49 1a34A1 SER 69 HA -0.06 0.12 0.52 -0.75 4.49 4.32 1a34A1 SER 69 HB2 -0.17 0.00 0.07 -0.04 3.95 3.81 1a34A1 SER 69 HB3 -0.09 -0.05 -0.02 -0.04 3.93 3.72 1a34A1 PHE 70 H 0.24 0.27 -0.33 -0.55 8.34 7.97 1a34A1 PHE 70 HA 0.05 0.10 0.76 -0.75 4.62 4.78 1a34A1 PHE 70 HB2 0.42 0.13 0.08 -0.04 3.15 3.73 1a34A1 PHE 70 HB3 0.40 0.05 0.11 -0.04 3.06 3.57 1a34A1 PHE 70 HD2 0.12 -0.03 0.01 -0.04 7.28 7.34 1a34A1 PHE 70 HE2 0.26 0.07 -0.11 -0.04 7.38 7.56 1a34A1 PHE 70 HZ 0.27 0.13 -0.13 -0.04 7.32 7.55 1a34A1 THR 71 H 0.12 0.13 0.21 -0.55 8.28 8.20 1a34A1 THR 71 HA -0.62 0.19 0.86 -0.75 4.39 4.08 1a34A1 THR 71 HB -0.12 -0.08 0.13 -0.04 4.32 4.22 1a34A1 THR 71 HG23 -0.09 0.03 -0.15 -0.04 1.22 0.96 1a34A1 SER 72 H 0.18 0.16 0.21 -0.55 8.46 8.47 1a34A1 SER 72 HA 0.23 0.31 0.91 -0.75 4.49 5.18 1a34A1 SER 72 HB2 0.14 0.11 0.04 -0.04 3.95 4.20 1a34A1 SER 72 HB3 0.11 -0.05 0.06 -0.04 3.93 4.00 1a34A1 VAL 73 H 0.14 0.42 0.33 -0.55 8.24 8.58 1a34A1 VAL 73 HA -0.12 0.16 0.69 -0.75 4.13 4.11 1a34A1 VAL 73 HB -0.27 0.08 -0.30 -0.04 2.12 1.59 1a34A1 VAL 73 HG13 -0.18 0.00 -0.21 -0.04 0.97 0.55 1a34A1 VAL 73 HG23 -0.87 -0.00 -0.33 -0.04 0.95 -0.29 1a34A1 THR 74 H -0.17 0.70 0.22 -0.55 8.28 8.48 1a34A1 THR 74 HA -0.03 0.27 0.94 -0.75 4.39 4.81 1a34A1 THR 74 HB -0.05 -0.06 0.15 -0.04 4.32 4.33 1a34A1 THR 74 HG23 -0.01 0.05 -0.24 -0.04 1.22 0.98 1a34A1 VAL 75 H -0.04 0.24 0.05 -0.55 8.24 7.95 1a34A1 VAL 75 HA -0.13 0.06 0.69 -0.75 4.13 3.99 1a34A1 VAL 75 HB -0.01 0.05 0.08 -0.04 2.12 2.20 1a34A1 VAL 75 HG13 -0.08 0.00 -0.17 -0.04 0.97 0.68 1a34A1 VAL 75 HG23 -0.11 -0.00 -0.13 -0.04 0.95 0.67 1a34A1 MET 76 H -0.09 0.61 0.48 -0.55 8.47 8.92 1a34A1 MET 76 HA -0.02 0.20 0.91 -0.75 4.52 4.86 1a34A1 MET 76 HB2 -0.06 0.04 0.06 -0.04 2.15 2.16 1a34A1 MET 76 HB3 -0.04 -0.05 0.02 -0.04 2.03 1.93 1a34A1 MET 76 HG2 -0.03 0.04 -0.13 -0.04 2.63 2.47 1a34A1 MET 76 HG3 -0.06 0.02 -0.13 -0.04 2.56 2.35 1a34A1 MET 76 HE3 -0.04 -0.02 -0.19 -0.04 2.10 1.81 1a34A1 SER 77 H -0.11 0.42 0.39 -0.55 8.46 8.62 1a34A1 SER 77 HA -0.22 0.15 0.72 -0.75 4.49 4.39 1a34A1 SER 77 HB2 -0.16 0.08 0.15 -0.04 3.95 3.98 1a34A1 SER 77 HB3 -0.09 0.04 -0.12 -0.04 3.93 3.72 1a34A1 VAL 78 H -0.49 0.66 0.35 -0.55 8.24 8.20 1a34A1 VAL 78 HA -0.20 0.18 1.02 -0.75 4.13 4.38 1a34A1 VAL 78 HB -0.90 -0.05 0.07 -0.04 2.12 1.21 1a34A1 VAL 78 HG13 -0.11 -0.00 -0.21 -0.04 0.97 0.61 1a34A1 VAL 78 HG23 -0.27 0.00 -0.22 -0.04 0.95 0.42 1a34A1 ARG 79 H -0.12 0.56 0.33 -0.55 8.46 8.68 1a34A1 ARG 79 HA -0.32 0.19 1.06 -0.75 4.34 4.51 1a34A1 ARG 79 HB2 0.02 0.00 0.14 -0.04 1.90 2.02 1a34A1 ARG 79 HB2 0.02 0.00 0.14 -0.04 1.90 2.02 1a34A1 ARG 79 HB3 -0.72 0.00 0.03 -0.04 1.80 1.06 1a34A1 ARG 79 HB3 -0.72 0.00 0.03 -0.04 1.80 1.06 1a34A1 ARG 79 HG2 -0.24 0.00 -0.03 -0.04 1.67 1.35 1a34A1 ARG 79 HG2 -0.24 0.00 -0.03 -0.04 1.67 1.35 1a34A1 ARG 79 HG3 -0.14 -0.05 -0.31 -0.04 1.67 1.12 1a34A1 ARG 79 HG3 -0.14 -0.05 -0.31 -0.04 1.67 1.12 1a34A1 ARG 79 HD2 0.19 0.00 -0.08 -0.04 3.22 3.29 1a34A1 ARG 79 HD2 0.19 0.00 -0.08 -0.04 3.22 3.29 1a34A1 ARG 79 HD3 -0.02 0.00 -0.10 -0.04 3.22 3.07 1a34A1 ARG 79 HD3 -0.02 0.00 -0.10 -0.04 3.22 3.07 1a34A1 ALA 80 H -0.55 0.73 0.39 -0.55 8.40 8.42 1a34A1 ALA 80 HA -0.04 0.32 0.99 -0.75 4.34 4.86 1a34A1 ALA 80 HB3 -0.10 -0.02 -0.11 -0.04 1.41 1.14 1a34A1 TRP 81 H 0.22 0.75 0.34 -0.55 7.97 8.74 1a34A1 TRP 81 HA -0.03 0.32 1.00 -0.75 4.62 5.16 1a34A1 TRP 81 HB2 -0.05 -0.04 0.04 -0.04 3.23 3.14 1a34A1 TRP 81 HB3 -0.03 0.10 0.04 -0.04 3.23 3.29 1a34A1 TRP 81 HD1 -0.02 -0.00 -0.13 -0.04 7.22 7.03 1a34A1 TRP 81 HE1 -0.02 -0.02 -0.11 -0.04 10.20 10.01 1a34A1 TRP 81 HE3 -0.08 0.18 -0.26 -0.04 7.59 7.39 1a34A1 TRP 81 HZ2 -0.04 -0.01 -0.11 -0.04 7.44 7.24 1a34A1 TRP 81 HZ3 -0.09 0.01 -0.21 -0.04 7.13 6.80 1a34A1 TRP 81 HH2 -0.06 -0.00 -0.11 -0.04 7.19 6.98 1a34A1 THR 82 H 0.11 0.46 0.28 -0.55 8.28 8.58 1a34A1 THR 82 HA 0.01 0.11 0.80 -0.75 4.39 4.56 1a34A1 THR 82 HB -0.01 0.09 0.15 -0.04 4.32 4.51 1a34A1 THR 82 HG23 -0.05 -0.01 0.03 -0.04 1.22 1.15 1a34A1 GLN 83 H -0.00 0.52 0.30 -0.55 8.47 8.74 1a34A1 GLN 83 HA 0.01 0.19 0.75 -0.75 4.36 4.56 1a34A1 GLN 83 HB2 0.01 0.00 -0.25 -0.04 2.15 1.87 1a34A1 GLN 83 HB3 -0.01 -0.03 -0.45 -0.04 2.02 1.48 1a34A1 GLN 83 HG2 -0.02 -0.02 -0.18 -0.04 2.40 2.13 1a34A1 GLN 83 HG3 -0.02 0.01 -0.10 -0.04 2.39 2.24 1a34A1 GLN 83 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.87 1a34A1 GLN 83 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.56 1a34A1 LEU 84 H -0.02 0.12 0.15 -0.55 8.37 8.07 1a34A1 LEU 84 HA -0.02 0.19 0.68 -0.75 4.35 4.45 1a34A1 LEU 84 HB2 -0.03 -0.19 0.07 -0.04 1.64 1.45 1a34A1 LEU 84 HB3 -0.03 0.09 0.12 -0.04 1.64 1.78 1a34A1 LEU 84 HG -0.02 0.02 0.05 -0.04 1.64 1.64 1a34A1 LEU 84 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1a34A1 LEU 84 HD23 -0.02 0.06 0.06 -0.04 0.89 0.95 1a34A1 THR 85 H -0.02 0.07 0.11 -0.55 8.28 7.89 1a34A1 THR 85 HA -0.01 0.12 0.42 -0.75 4.39 4.17 1a34A1 THR 85 HB -0.02 0.13 0.05 -0.04 4.32 4.44 1a34A1 THR 85 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.18 1a34A1 PRO 86 HA -0.04 0.10 0.45 -0.51 4.44 4.43 1a34A1 PRO 86 HB2 -0.01 0.12 -0.17 -0.04 2.28 2.17 1a34A1 PRO 86 HB3 -0.02 -0.16 -0.10 -0.04 2.02 1.70 1a34A1 PRO 86 HG2 -0.05 0.15 -0.04 -0.04 2.03 2.05 1a34A1 PRO 86 HG3 -0.01 -0.10 0.02 -0.04 2.03 1.89 1a34A1 PRO 86 HD2 -0.03 0.08 0.19 -0.04 3.68 3.89 1a34A1 PRO 86 HD3 -0.01 0.10 0.19 -0.04 3.65 3.89 1a34A1 PRO 87 HA -0.02 0.04 0.47 -0.51 4.44 4.42 1a34A1 PRO 87 HB2 0.00 0.10 -0.00 -0.04 2.28 2.34 1a34A1 PRO 87 HB3 -0.00 -0.01 0.15 -0.04 2.02 2.12 1a34A1 PRO 87 HG2 0.01 -0.01 0.10 -0.04 2.03 2.09 1a34A1 PRO 87 HG3 -0.01 0.08 0.14 -0.04 2.03 2.20 1a34A1 PRO 87 HD2 -0.01 0.02 0.11 -0.04 3.68 3.76 1a34A1 PRO 87 HD3 -0.04 0.36 0.20 -0.04 3.65 4.14 1a34A1 VAL 88 H -0.02 0.07 0.16 -0.55 8.24 7.90 1a34A1 VAL 88 HA -0.04 0.05 0.45 -0.75 4.13 3.84 1a34A1 VAL 88 HB -0.02 0.02 0.16 -0.04 2.12 2.24 1a34A1 VAL 88 HG13 -0.01 0.00 0.02 -0.04 0.97 0.94 1a34A1 VAL 88 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.89 1a34A1 ASN 89 H -0.06 0.12 0.17 -0.55 8.53 8.22 1a34A1 ASN 89 HA -0.06 -0.02 0.33 -0.75 4.76 4.25 1a34A1 ASN 89 HB2 -0.01 0.22 0.15 -0.04 2.88 3.19 1a34A1 ASN 89 HB3 -0.01 -0.04 0.13 -0.04 2.79 2.83 1a34A1 ASN 89 HD21 -0.01 -0.04 -0.09 -0.04 7.03 6.86 1a34A1 ASN 89 HD22 -0.00 0.06 -0.10 -0.04 7.74 7.66 1a34A1 GLU 90 H -0.06 0.42 -0.51 -0.55 8.60 7.91 1a34A1 GLU 90 HA 0.01 0.11 0.78 -0.75 4.29 4.43 1a34A1 GLU 90 HB2 0.01 0.10 -0.08 -0.04 2.09 2.08 1a34A1 GLU 90 HB3 0.09 0.04 0.04 -0.04 1.99 2.11 1a34A1 GLU 90 HG2 0.06 -0.02 -0.11 -0.04 2.34 2.23 1a34A1 GLU 90 HG3 0.02 0.13 -0.21 -0.04 2.34 2.23 1a34A1 TYR 91 H 0.19 0.14 0.15 -0.55 8.29 8.23 1a34A1 TYR 91 HA 0.03 0.11 0.75 -0.75 4.56 4.71 1a34A1 TYR 91 HB2 0.06 -0.02 0.07 -0.04 3.06 3.13 1a34A1 TYR 91 HB3 0.05 0.09 -0.01 -0.04 2.98 3.08 1a34A1 TYR 91 HD2 0.03 -0.04 -0.31 -0.04 7.15 6.79 1a34A1 TYR 91 HE2 0.02 -0.04 -0.22 -0.04 6.85 6.57 1a34A1 SER 92 H 0.13 0.19 0.15 -0.55 8.46 8.39 1a34A1 SER 92 HA 0.02 0.02 0.48 -0.75 4.49 4.26 1a34A1 SER 92 HB2 0.07 0.00 0.14 -0.04 3.95 4.12 1a34A1 SER 92 HB3 0.00 -0.05 0.12 -0.04 3.93 3.96 1a34A1 PHE 93 H -0.16 0.11 0.32 -0.55 8.34 8.05 1a34A1 PHE 93 HA 0.02 0.26 0.73 -0.75 4.62 4.87 1a34A1 PHE 93 HB2 0.01 0.10 0.16 -0.04 3.15 3.38 1a34A1 PHE 93 HB3 0.03 0.07 -0.06 -0.04 3.06 3.06 1a34A1 PHE 93 HD2 0.02 0.10 -0.22 -0.04 7.28 7.14 1a34A1 PHE 93 HE2 0.01 0.03 -0.22 -0.04 7.38 7.16 1a34A1 PHE 93 HZ 0.01 0.01 -0.22 -0.04 7.32 7.09 1a34A1 VAL 94 H 0.21 0.66 0.30 -0.55 8.24 8.85 1a34A1 VAL 94 HA 0.01 0.25 0.70 -0.75 4.13 4.33 1a34A1 VAL 94 HB -0.04 -0.03 -0.12 -0.04 2.12 1.88 1a34A1 VAL 94 HG13 -0.05 0.00 -0.31 -0.04 0.97 0.58 1a34A1 VAL 94 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.74 1a34A1 ARG 95 H 0.12 0.64 0.32 -0.55 8.46 9.00 1a34A1 ARG 95 HA 0.10 0.39 0.94 -0.75 4.34 5.02 1a34A1 ARG 95 HB2 0.12 -0.10 -0.03 -0.04 1.90 1.85 1a34A1 ARG 95 HB3 0.05 0.04 -0.16 -0.04 1.80 1.69 1a34A1 ARG 95 HG2 0.09 0.06 -0.19 -0.04 1.67 1.59 1a34A1 ARG 95 HG3 0.35 -0.07 -0.28 -0.04 1.67 1.62 1a34A1 ARG 95 HD2 0.08 -0.04 -0.15 -0.04 3.22 3.06 1a34A1 ARG 95 HD3 -0.01 0.05 -0.13 -0.04 3.22 3.09 1a34A1 LEU 96 H 0.11 0.69 0.16 -0.55 8.37 8.78 1a34A1 LEU 96 HA 0.08 0.33 0.97 -0.75 4.35 4.98 1a34A1 LEU 96 HB2 0.26 -0.03 -0.03 -0.04 1.64 1.80 1a34A1 LEU 96 HB3 0.28 -0.01 -0.17 -0.04 1.64 1.70 1a34A1 LEU 96 HG 0.06 -0.04 -0.43 -0.04 1.64 1.19 1a34A1 LEU 96 HD13 0.09 -0.02 -0.31 -0.04 0.93 0.64 1a34A1 LEU 96 HD23 0.07 0.03 -0.17 -0.04 0.89 0.78 1a34A1 LYS 97 H 0.02 0.62 0.23 -0.55 8.42 8.73 1a34A1 LYS 97 HA -0.15 0.38 0.93 -0.75 4.32 4.72 1a34A1 LYS 97 HB2 -0.06 -0.02 -0.06 -0.04 1.87 1.69 1a34A1 LYS 97 HB3 -0.05 -0.15 0.15 -0.04 1.79 1.70 1a34A1 LYS 97 HG2 -0.09 0.03 -0.23 -0.04 1.46 1.13 1a34A1 LYS 97 HG3 -0.12 0.12 -0.12 -0.04 1.46 1.31 1a34A1 LYS 97 HD2 -0.06 -0.01 -0.08 -0.04 1.69 1.50 1a34A1 LYS 97 HD3 -0.04 -0.10 -0.08 -0.04 1.68 1.41 1a34A1 LYS 97 HE2 -0.05 -0.09 -0.08 -0.04 2.99 2.72 1a34A1 LYS 97 HE3 -0.05 0.28 0.03 -0.04 2.99 3.21 1a34A1 PRO 98 HA -0.29 0.10 0.57 -0.51 4.44 4.30 1a34A1 PRO 98 HB2 -0.14 -0.06 0.06 -0.04 2.28 2.09 1a34A1 PRO 98 HB3 -0.45 0.10 0.07 -0.04 2.02 1.69 1a34A1 PRO 98 HG2 -0.16 -0.01 0.07 -0.04 2.03 1.90 1a34A1 PRO 98 HG3 -1.47 0.04 -0.02 -0.04 2.03 0.54 1a34A1 PRO 98 HD2 -0.23 0.03 0.20 -0.04 3.68 3.64 1a34A1 PRO 98 HD3 -0.26 0.22 0.02 -0.04 3.65 3.60 1a34A1 LEU 99 H -0.35 0.56 0.37 -0.55 8.37 8.40 1a34A1 LEU 99 HA -0.18 0.02 0.88 -0.75 4.35 4.32 1a34A1 LEU 99 HB2 -0.15 0.09 -0.38 -0.04 1.64 1.16 1a34A1 LEU 99 HB3 -0.10 -0.04 -0.10 -0.04 1.64 1.36 1a34A1 LEU 99 HG -0.10 0.01 -0.24 -0.04 1.64 1.26 1a34A1 LEU 99 HD13 -0.06 -0.02 -0.29 -0.04 0.93 0.52 1a34A1 LEU 99 HD23 -0.07 0.03 -0.11 -0.04 0.89 0.70 1a34A1 PHE 100 H -0.01 0.18 0.03 -0.55 8.34 7.99 1a34A1 PHE 100 HA 0.02 0.20 0.77 -0.75 4.62 4.85 1a34A1 PHE 100 HB2 0.00 0.33 -0.02 -0.04 3.15 3.42 1a34A1 PHE 100 HB3 0.01 -0.11 0.06 -0.04 3.06 2.98 1a34A1 PHE 100 HD2 0.01 0.03 0.01 -0.04 7.28 7.30 1a34A1 PHE 100 HE2 0.03 -0.00 -0.02 -0.04 7.38 7.35 1a34A1 PHE 100 HZ 0.11 -0.03 -0.02 -0.04 7.32 7.33 1a34A1 LYS 101 H 0.16 0.24 0.15 -0.55 8.42 8.42 1a34A1 LYS 101 HA 0.06 0.07 0.42 -0.75 4.32 4.12 1a34A1 LYS 101 HB2 0.08 0.03 0.13 -0.04 1.87 2.06 1a34A1 LYS 101 HB3 0.05 0.04 0.02 -0.04 1.79 1.86 1a34A1 LYS 101 HG2 0.04 -0.01 0.08 -0.04 1.46 1.54 1a34A1 LYS 101 HG3 0.06 0.03 0.12 -0.04 1.46 1.63 1a34A1 LYS 101 HD2 0.04 0.01 0.03 -0.04 1.69 1.73 1a34A1 LYS 101 HD3 0.04 -0.05 0.04 -0.04 1.68 1.67 1a34A1 LYS 101 HE2 0.06 0.04 0.13 -0.04 2.99 3.18 1a34A1 LYS 101 HE3 0.05 0.02 0.06 -0.04 2.99 3.08 1a34A1 THR 102 H 0.12 0.06 -0.23 -0.55 8.28 7.69 1a34A1 THR 102 HA 0.04 0.13 0.60 -0.75 4.39 4.40 1a34A1 THR 102 HB 0.01 0.02 0.10 -0.04 4.32 4.41 1a34A1 THR 102 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 1a34A1 GLY 103 H 0.12 0.22 -0.54 -0.55 8.43 7.69 1a34A1 GLY 103 HA2 0.05 -0.05 0.33 -0.51 4.01 3.84 1a34A1 GLY 103 HA3 0.05 0.11 0.50 -0.51 4.01 4.15 1a34A1 ASP 104 H 0.04 0.10 0.14 -0.55 8.40 8.14 1a34A1 ASP 104 HA 0.08 -0.10 0.62 -0.75 4.63 4.48 1a34A1 ASP 104 HB2 0.01 -0.02 0.12 -0.04 2.71 2.77 1a34A1 ASP 104 HB3 -0.02 0.20 0.13 -0.04 2.70 2.97 1a34A1 SER 105 H 0.04 0.36 0.27 -0.55 8.46 8.58 1a34A1 SER 105 HA 0.03 0.11 0.67 -0.75 4.49 4.55 1a34A1 SER 105 HB2 0.02 0.00 0.19 -0.04 3.95 4.12 1a34A1 SER 105 HB2 0.02 0.00 0.19 -0.04 3.95 4.12 1a34A1 SER 105 HB3 0.17 0.00 0.12 -0.04 3.93 4.17 1a34A1 SER 105 HB3 0.17 0.00 0.12 -0.04 3.93 4.17 1a34A1 THR 106 H -0.06 0.09 0.15 -0.55 8.28 7.92 1a34A1 THR 106 HA -0.07 0.26 0.82 -0.75 4.39 4.64 1a34A1 THR 106 HB -0.06 -0.02 0.14 -0.04 4.32 4.33 1a34A1 THR 106 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.06 1a34A1 GLU 107 H -0.17 -0.02 0.04 -0.55 8.60 7.90 1a34A1 GLU 107 HA -0.30 0.07 0.56 -0.75 4.29 3.86 1a34A1 GLU 107 HB2 -0.48 -0.00 0.18 -0.04 2.09 1.75 1a34A1 GLU 107 HB3 -1.36 0.00 0.05 -0.04 1.99 0.65 1a34A1 GLU 107 HG2 -0.27 0.03 0.07 -0.04 2.34 2.13 1a34A1 GLU 107 HG3 -0.29 0.03 0.07 -0.04 2.34 2.11 1a34A1 GLU 108 H -0.33 0.13 0.04 -0.55 8.60 7.89 1a34A1 GLU 108 HA -0.16 0.31 0.69 -0.75 4.29 4.37 1a34A1 GLU 108 HB2 -0.11 -0.03 0.12 -0.04 2.09 2.02 1a34A1 GLU 108 HB3 -0.06 -0.03 0.02 -0.04 1.99 1.88 1a34A1 GLU 108 HG2 -0.12 0.11 -0.54 -0.04 2.34 1.76 1a34A1 GLU 108 HG3 -0.07 -0.03 -0.11 -0.04 2.34 2.09 1a34A1 PHE 109 H -0.29 0.40 -0.01 -0.55 8.34 7.88 1a34A1 PHE 109 HA -0.02 0.01 0.54 -0.75 4.62 4.40 1a34A1 PHE 109 HB2 0.01 -0.00 0.10 -0.04 3.15 3.22 1a34A1 PHE 109 HB3 0.01 0.04 0.05 -0.04 3.06 3.12 1a34A1 PHE 109 HD2 -0.08 0.04 0.03 -0.04 7.28 7.23 1a34A1 PHE 109 HE2 -0.13 0.00 0.04 -0.04 7.38 7.25 1a34A1 PHE 109 HZ -0.02 0.00 0.06 -0.04 7.32 7.32 1a34A1 GLU 110 H 0.11 0.15 0.30 -0.55 8.60 8.62 1a34A1 GLU 110 HA 0.08 0.33 1.17 -0.75 4.29 5.11 1a34A1 GLU 110 HB2 0.02 0.04 -0.16 -0.04 2.09 1.94 1a34A1 GLU 110 HB3 0.01 -0.05 0.10 -0.04 1.99 2.01 1a34A1 GLU 110 HG2 0.02 -0.05 -0.39 -0.04 2.34 1.87 1a34A1 GLU 110 HG3 0.10 0.10 -0.05 -0.04 2.34 2.45 1a34A1 GLY 111 H 0.06 0.60 0.33 -0.55 8.43 8.87 1a34A1 GLY 111 HA2 0.01 0.13 0.96 -0.51 4.01 4.60 1a34A1 GLY 111 HA3 -0.01 0.29 0.35 -0.51 4.01 4.13 1a34A1 ARG 112 H 0.02 0.25 0.25 -0.55 8.46 8.42 1a34A1 ARG 112 HA 0.12 0.20 1.00 -0.75 4.34 4.92 1a34A1 ARG 112 HB2 0.00 -0.03 0.05 -0.04 1.90 1.88 1a34A1 ARG 112 HB3 0.07 0.12 0.10 -0.04 1.80 2.04 1a34A1 ARG 112 HG2 0.10 0.02 -0.05 -0.04 1.67 1.70 1a34A1 ARG 112 HG3 0.02 -0.06 -0.25 -0.04 1.67 1.34 1a34A1 ARG 112 HD2 -0.03 -0.00 -0.03 -0.04 3.22 3.12 1a34A1 ARG 112 HD3 0.01 0.03 -0.03 -0.04 3.22 3.19 1a34A1 ALA 113 H 0.12 0.65 0.21 -0.55 8.40 8.83 1a34A1 ALA 113 HA 0.06 0.11 0.64 -0.75 4.34 4.39 1a34A1 ALA 113 HB3 0.15 -0.05 -0.02 -0.04 1.41 1.45 1a34A1 SER 114 H 0.05 0.14 0.18 -0.55 8.46 8.28 1a34A1 SER 114 HA -0.23 0.22 0.79 -0.75 4.49 4.51 1a34A1 SER 114 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.98 1a34A1 SER 114 HB3 -0.04 -0.01 0.14 -0.04 3.93 3.98 1a34A1 ASN 115 H 0.16 0.14 0.02 -0.55 8.53 8.31 1a34A1 ASN 115 HA 0.25 0.16 0.69 -0.75 4.76 5.11 1a34A1 ASN 115 HB2 0.08 0.10 -0.03 -0.04 2.88 2.99 1a34A1 ASN 115 HB3 0.08 -0.02 0.10 -0.04 2.79 2.91 1a34A1 ASN 115 HD21 0.04 0.02 -0.00 -0.04 7.03 7.05 1a34A1 ASN 115 HD22 0.05 0.05 0.01 -0.04 7.74 7.80 1a34A1 ILE 116 H 0.07 0.21 0.07 -0.55 8.25 8.05 1a34A1 ILE 116 HA -0.08 0.08 0.42 -0.75 4.18 3.84 1a34A1 ILE 116 HB -0.18 0.12 0.08 -0.04 1.89 1.87 1a34A1 ILE 116 HG12 -0.08 -0.04 0.06 -0.04 1.49 1.38 1a34A1 ILE 116 HG13 -0.05 0.01 -0.13 -0.04 1.21 0.99 1a34A1 ILE 116 HG23 -0.69 0.02 -0.12 -0.04 0.93 0.10 1a34A1 ILE 116 HD13 -0.09 0.01 -0.04 -0.04 0.88 0.72 1a34A1 ASN 117 H 0.03 -0.02 -0.44 -0.55 8.53 7.56 1a34A1 ASN 117 HA -0.00 0.17 0.50 -0.75 4.76 4.67 1a34A1 ASN 117 HB2 0.02 -0.03 0.00 -0.04 2.88 2.83 1a34A1 ASN 117 HB3 0.01 0.03 0.12 -0.04 2.79 2.91 1a34A1 ASN 117 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 1a34A1 ASN 117 HD22 0.01 0.00 -0.01 -0.04 7.74 7.70 1a34A1 THR 118 H 0.06 0.37 -0.38 -0.55 8.28 7.78 1a34A1 THR 118 HA 0.04 0.16 0.81 -0.75 4.39 4.64 1a34A1 THR 118 HB 0.06 0.00 0.08 -0.04 4.32 4.43 1a34A1 THR 118 HB 0.06 0.00 0.08 -0.04 4.32 4.43 1a34A1 THR 118 HG23 0.04 0.00 -0.17 -0.04 1.22 1.05 1a34A1 THR 118 HG23 0.04 0.00 -0.17 -0.04 1.22 1.05 1a34A1 ARG 119 H 0.07 0.09 0.13 -0.55 8.46 8.20 1a34A1 ARG 119 HA 0.08 0.05 0.53 -0.75 4.34 4.25 1a34A1 ARG 119 HB2 0.22 -0.06 0.05 -0.04 1.90 2.07 1a34A1 ARG 119 HB3 0.24 0.07 0.11 -0.04 1.80 2.18 1a34A1 ARG 119 HG2 0.07 0.17 0.01 -0.04 1.67 1.88 1a34A1 ARG 119 HG3 0.06 -0.09 0.06 -0.04 1.67 1.66 1a34A1 ARG 119 HD2 0.03 -0.07 -0.01 -0.04 3.22 3.12 1a34A1 ARG 119 HD3 0.12 0.06 -0.00 -0.04 3.22 3.35 1a34A1 ALA 120 H 0.07 0.07 0.19 -0.55 8.40 8.19 1a34A1 ALA 120 HA 0.05 0.18 0.58 -0.75 4.34 4.41 1a34A1 ALA 120 HB3 0.05 0.03 -0.30 -0.04 1.41 1.16 1a34A1 SER 121 H -0.05 0.22 0.05 -0.55 8.46 8.14 1a34A1 SER 121 HA -0.39 0.33 0.80 -0.75 4.49 4.47 1a34A1 SER 121 HB2 -1.18 0.04 0.06 -0.04 3.95 2.83 1a34A1 SER 121 HB3 -0.43 -0.01 -0.23 -0.04 3.93 3.22 1a34A1 VAL 122 H -0.50 0.62 0.34 -0.55 8.24 8.15 1a34A1 VAL 122 HA -0.18 0.06 0.39 -0.75 4.13 3.64 1a34A1 VAL 122 HB -0.05 0.04 -0.31 -0.04 2.12 1.75 1a34A1 VAL 122 HG13 -0.01 0.04 -0.33 -0.04 0.97 0.62 1a34A1 VAL 122 HG23 0.00 0.00 -0.12 -0.04 0.95 0.80 1a34A1 GLY 123 H -0.16 0.27 0.21 -0.55 8.43 8.21 1a34A1 GLY 123 HA2 -0.17 0.15 0.55 -0.51 4.01 4.03 1a34A1 GLY 123 HA3 -0.23 0.02 0.51 -0.51 4.01 3.80 1a34A1 TYR 124 H -0.34 0.67 0.38 -0.55 8.29 8.45 1a34A1 TYR 124 HA -0.37 0.07 0.58 -0.75 4.56 4.09 1a34A1 TYR 124 HB2 -0.40 0.03 0.15 -0.04 3.06 2.80 1a34A1 TYR 124 HB3 -0.61 0.04 -0.07 -0.04 2.98 2.30 1a34A1 TYR 124 HD2 0.03 0.07 -0.31 -0.04 7.15 6.90 1a34A1 TYR 124 HE2 0.03 0.02 -0.19 -0.04 6.85 6.67 1a34A1 ARG 125 H -0.04 0.15 0.18 -0.55 8.46 8.21 1a34A1 ARG 125 HA -0.08 0.18 1.02 -0.75 4.34 4.71 1a34A1 ARG 125 HB2 -0.06 -0.03 0.02 -0.04 1.90 1.80 1a34A1 ARG 125 HB3 -0.02 -0.04 0.10 -0.04 1.80 1.80 1a34A1 ARG 125 HG2 0.01 0.11 -0.27 -0.04 1.67 1.47 1a34A1 ARG 125 HG3 -0.03 0.06 0.08 -0.04 1.67 1.74 1a34A1 ARG 125 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.11 1a34A1 ARG 125 HD3 -0.01 -0.05 -0.05 -0.04 3.22 3.07 1a34A1 ILE 126 H 0.02 0.67 0.27 -0.55 8.25 8.66 1a34A1 ILE 126 HA 0.22 0.11 0.82 -0.75 4.18 4.58 1a34A1 ILE 126 HB 0.09 0.11 0.10 -0.04 1.89 2.14 1a34A1 ILE 126 HG12 0.53 -0.02 -0.13 -0.04 1.49 1.83 1a34A1 ILE 126 HG13 0.12 -0.09 -0.28 -0.04 1.21 0.92 1a34A1 ILE 126 HG23 0.18 0.03 -0.17 -0.04 0.93 0.93 1a34A1 ILE 126 HD13 0.19 0.01 -0.19 -0.04 0.88 0.85 1a34A1 PRO 127 HA 0.01 0.10 0.43 -0.51 4.44 4.47 1a34A1 PRO 127 HB2 -0.02 -0.09 0.05 -0.04 2.28 2.19 1a34A1 PRO 127 HB3 0.00 0.08 0.10 -0.04 2.02 2.16 1a34A1 PRO 127 HG2 -0.07 -0.07 0.03 -0.04 2.03 1.87 1a34A1 PRO 127 HG3 -0.03 0.08 0.07 -0.04 2.03 2.10 1a34A1 PRO 127 HD2 0.02 0.11 0.20 -0.04 3.68 3.97 1a34A1 PRO 127 HD3 0.07 0.23 0.22 -0.04 3.65 4.14 1a34A1 THR 128 H -0.00 0.14 0.18 -0.55 8.28 8.04 1a34A1 THR 128 HA -0.00 0.15 0.39 -0.75 4.39 4.17 1a34A1 THR 128 HB -0.01 -0.05 0.12 -0.04 4.32 4.34 1a34A1 THR 128 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.13 1a34A1 ASN 129 H -0.02 0.05 -0.21 -0.55 8.53 7.79 1a34A1 ASN 129 HA -0.03 0.11 0.40 -0.75 4.76 4.48 1a34A1 ASN 129 HB2 -0.05 0.04 0.04 -0.04 2.88 2.88 1a34A1 ASN 129 HB3 -0.03 -0.01 0.07 -0.04 2.79 2.78 1a34A1 ASN 129 HD21 -0.07 0.00 -0.06 -0.04 7.03 6.86 1a34A1 ASN 129 HD22 -0.08 0.03 -0.13 -0.04 7.74 7.53 1a34A1 LEU 130 H -0.06 0.40 -0.52 -0.55 8.37 7.65 1a34A1 LEU 130 HA -0.12 0.14 0.81 -0.75 4.35 4.44 1a34A1 LEU 130 HB2 -0.20 0.06 0.05 -0.04 1.64 1.51 1a34A1 LEU 130 HB3 -0.45 -0.02 0.17 -0.04 1.64 1.31 1a34A1 LEU 130 HG -0.23 -0.08 -0.21 -0.04 1.64 1.07 1a34A1 LEU 130 HD13 -0.77 -0.00 -0.01 -0.04 0.93 0.10 1a34A1 LEU 130 HD23 -0.35 0.02 -0.00 -0.04 0.89 0.51 1a34A1 ARG 131 H -0.01 0.37 -0.31 -0.55 8.46 7.96 1a34A1 ARG 131 HA 0.05 0.17 0.63 -0.75 4.34 4.44 1a34A1 ARG 131 HB2 0.01 0.07 0.21 -0.04 1.90 2.14 1a34A1 ARG 131 HB3 0.01 -0.07 0.11 -0.04 1.80 1.80 1a34A1 ARG 131 HG2 0.02 0.22 -0.01 -0.04 1.67 1.86 1a34A1 ARG 131 HG3 0.02 0.11 -0.25 -0.04 1.67 1.51 1a34A1 ARG 131 HD2 0.00 -0.11 -0.02 -0.04 3.22 3.05 1a34A1 ARG 131 HD3 -0.00 -0.05 -0.06 -0.04 3.22 3.07 1a34A1 GLN 132 H 0.05 0.36 -0.05 -0.55 8.47 8.28 1a34A1 GLN 132 HA 0.02 0.16 0.87 -0.75 4.36 4.66 1a34A1 GLN 132 HB2 0.04 0.02 0.05 -0.04 2.15 2.22 1a34A1 GLN 132 HB3 0.03 -0.07 0.16 -0.04 2.02 2.11 1a34A1 GLN 132 HG2 0.02 -0.03 0.00 -0.04 2.40 2.35 1a34A1 GLN 132 HG3 0.01 0.03 -0.04 -0.04 2.39 2.35 1a34A1 GLN 132 HE21 -0.02 0.36 -0.33 -0.04 6.97 6.94 1a34A1 GLN 132 HE22 -0.00 0.01 -0.28 -0.04 7.69 7.38 1a34A1 ASN 133 H 0.04 0.05 0.13 -0.55 8.53 8.20 1a34A1 ASN 133 HA 0.03 0.23 0.57 -0.75 4.76 4.84 1a34A1 ASN 133 HB2 0.04 -0.04 0.13 -0.04 2.88 2.97 1a34A1 ASN 133 HB3 0.06 0.02 0.02 -0.04 2.79 2.85 1a34A1 ASN 133 HD21 0.06 -0.00 -0.06 -0.04 7.03 6.99 1a34A1 ASN 133 HD22 0.05 -0.01 -0.02 -0.04 7.74 7.73 1a34A1 THR 134 H 0.06 0.49 0.43 -0.55 8.28 8.71 1a34A1 THR 134 HA 0.06 0.08 0.63 -0.75 4.39 4.42 1a34A1 THR 134 HB 0.05 -0.01 0.06 -0.04 4.32 4.38 1a34A1 THR 134 HG23 0.05 0.03 -0.01 -0.04 1.22 1.25 1a34A1 VAL 135 H 0.08 0.10 0.16 -0.55 8.24 8.04 1a34A1 VAL 135 HA 0.22 0.38 0.94 -0.75 4.13 4.90 1a34A1 VAL 135 HB 0.06 -0.01 0.21 -0.04 2.12 2.34 1a34A1 VAL 135 HG13 0.05 0.05 -0.09 -0.04 0.97 0.95 1a34A1 VAL 135 HG23 0.05 -0.04 -0.02 -0.04 0.95 0.90 1a34A1 ALA 136 H 0.16 0.30 0.14 -0.55 8.40 8.45 1a34A1 ALA 136 HA 0.29 0.02 0.17 -0.75 4.34 4.07 1a34A1 ALA 136 HB3 0.16 0.04 0.12 -0.04 1.41 1.68 1a34A1 ALA 137 H 0.07 0.05 -0.22 -0.55 8.40 7.76 1a34A1 ALA 137 HA 0.04 0.10 0.47 -0.75 4.34 4.19 1a34A1 ALA 137 HB3 0.03 0.00 0.05 -0.04 1.41 1.45 1a34A1 ASP 138 H 0.06 0.31 -0.27 -0.55 8.40 7.95 1a34A1 ASP 138 HA 0.02 0.09 0.58 -0.75 4.63 4.56 1a34A1 ASP 138 HB2 0.05 0.11 0.11 -0.04 2.71 2.94 1a34A1 ASP 138 HB3 0.03 0.09 0.10 -0.04 2.70 2.88 1a34A1 ASN 139 H -0.01 0.13 0.13 -0.55 8.53 8.24 1a34A1 ASN 139 HA -0.02 0.15 0.95 -0.75 4.76 5.09 1a34A1 ASN 139 HB2 -0.04 -0.04 -0.03 -0.04 2.88 2.73 1a34A1 ASN 139 HB3 -0.05 0.02 -0.11 -0.04 2.79 2.60 1a34A1 ASN 139 HD21 -0.05 0.03 -0.09 -0.04 7.03 6.88 1a34A1 ASN 139 HD22 -0.04 -0.04 -0.07 -0.04 7.74 7.55 1a34A1 VAL 140 H -0.00 0.74 0.23 -0.55 8.24 8.66 1a34A1 VAL 140 HA -0.04 0.13 0.65 -0.75 4.13 4.11 1a34A1 VAL 140 HB 0.05 -0.02 0.04 -0.04 2.12 2.14 1a34A1 VAL 140 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 1a34A1 VAL 140 HG23 0.01 0.02 -0.18 -0.04 0.95 0.75 1a34A1 CYS 141 H 0.01 0.22 0.23 -0.55 8.50 8.41 1a34A1 CYS 141 HA -0.06 0.15 0.67 -0.75 4.58 4.59 1a34A1 CYS 141 HB2 0.10 0.05 -0.08 -0.04 2.97 2.99 1a34A1 CYS 141 HB3 0.19 0.05 -0.28 -0.04 2.97 2.89 1a34A1 GLU 142 H -0.01 0.67 0.29 -0.55 8.60 9.00 1a34A1 GLU 142 HA 0.01 0.28 0.95 -0.75 4.29 4.78 1a34A1 GLU 142 HB2 -0.03 0.07 0.10 -0.04 2.09 2.20 1a34A1 GLU 142 HB3 0.01 -0.01 -0.12 -0.04 1.99 1.84 1a34A1 GLU 142 HG2 -0.01 -0.01 -0.23 -0.04 2.34 2.04 1a34A1 GLU 142 HG3 -0.04 -0.03 -0.16 -0.04 2.34 2.06 1a34A1 VAL 143 H 0.11 0.65 0.33 -0.55 8.24 8.79 1a34A1 VAL 143 HA 0.07 0.36 1.01 -0.75 4.13 4.82 1a34A1 VAL 143 HB 0.17 -0.01 0.06 -0.04 2.12 2.31 1a34A1 VAL 143 HG13 0.03 -0.00 -0.17 -0.04 0.97 0.78 1a34A1 VAL 143 HG23 0.10 0.00 -0.19 -0.04 0.95 0.82 1a34A1 ARG 144 H 0.07 0.56 0.29 -0.55 8.46 8.83 1a34A1 ARG 144 HA 0.07 0.21 0.69 -0.75 4.34 4.55 1a34A1 ARG 144 HB2 0.13 -0.01 -0.03 -0.04 1.90 1.94 1a34A1 ARG 144 HB3 0.21 -0.01 -0.13 -0.04 1.80 1.83 1a34A1 ARG 144 HG2 0.09 0.04 -0.22 -0.04 1.67 1.53 1a34A1 ARG 144 HG3 0.07 -0.02 -0.31 -0.04 1.67 1.37 1a34A1 ARG 144 HD2 0.06 -0.00 -0.18 -0.04 3.22 3.06 1a34A1 ARG 144 HD3 0.08 -0.00 -0.16 -0.04 3.22 3.10 1a34A1 SER 145 H -0.04 0.36 0.13 -0.55 8.46 8.37 1a34A1 SER 145 HA -0.74 0.13 0.46 -0.75 4.49 3.58 1a34A1 SER 145 HB2 -0.14 0.05 -0.04 -0.04 3.95 3.77 1a34A1 SER 145 HB3 -0.15 0.14 -0.08 -0.04 3.93 3.80 1a34A1 ASN 146 H -1.03 0.26 0.23 -0.55 8.53 7.44 1a34A1 ASN 146 HA -0.16 0.13 0.79 -0.75 4.76 4.77 1a34A1 ASN 146 HB2 -0.03 0.02 0.19 -0.04 2.88 3.01 1a34A1 ASN 146 HB3 -0.01 -0.00 0.10 -0.04 2.79 2.84 1a34A1 ASN 146 HD21 0.12 0.46 0.02 -0.04 7.03 7.60 1a34A1 ASN 146 HD22 0.12 -0.04 0.01 -0.04 7.74 7.80 1a34A1 CYS 147 H -0.25 0.01 -0.14 -0.55 8.50 7.57 1a34A1 CYS 147 HA -0.08 0.25 0.75 -0.75 4.58 4.75 1a34A1 CYS 147 HB2 -0.10 -0.02 0.12 -0.04 2.97 2.93 1a34A1 CYS 147 HB3 -0.06 -0.02 0.05 -0.04 2.97 2.90 1a34A1 ARG 148 H -0.05 0.20 0.10 -0.55 8.46 8.15 1a34A1 ARG 148 HA -0.06 0.32 0.38 -0.75 4.34 4.22 1a34A1 ARG 148 HB2 -0.04 -0.03 0.09 -0.04 1.90 1.88 1a34A1 ARG 148 HB3 -0.04 0.00 0.15 -0.04 1.80 1.87 1a34A1 ARG 148 HG2 -0.04 0.01 -0.06 -0.04 1.67 1.54 1a34A1 ARG 148 HG3 -0.03 0.01 0.05 -0.04 1.67 1.65 1a34A1 ARG 148 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.16 1a34A1 ARG 148 HD3 -0.02 -0.02 0.04 -0.04 3.22 3.17 1a34A1 GLN 149 H -0.06 0.06 -0.25 -0.55 8.47 7.68 1a34A1 GLN 149 HA -0.09 0.33 0.88 -0.75 4.36 4.74 1a34A1 GLN 149 HB2 -0.04 -0.09 -0.17 -0.04 2.15 1.81 1a34A1 GLN 149 HB3 -0.04 -0.03 -0.16 -0.04 2.02 1.75 1a34A1 GLN 149 HG2 -0.05 0.06 -0.07 -0.04 2.40 2.29 1a34A1 GLN 149 HG3 -0.06 0.07 -0.01 -0.04 2.39 2.35 1a34A1 GLN 149 HE21 -0.02 -0.01 -0.07 -0.04 6.97 6.83 1a34A1 GLN 149 HE22 -0.03 0.02 -0.09 -0.04 7.69 7.55 1a34A1 VAL 150 H -0.08 0.67 0.29 -0.55 8.24 8.57 1a34A1 VAL 150 HA -0.01 0.11 0.91 -0.75 4.13 4.39 1a34A1 VAL 150 HB -0.06 -0.01 -0.01 -0.04 2.12 2.00 1a34A1 VAL 150 HG13 -0.03 0.01 -0.21 -0.04 0.97 0.70 1a34A1 VAL 150 HG23 -0.05 -0.01 -0.23 -0.04 0.95 0.62 1a34A1 ALA 151 H 0.06 0.81 0.26 -0.55 8.40 8.98 1a34A1 ALA 151 HA -0.07 0.16 0.97 -0.75 4.34 4.66 1a34A1 ALA 151 HB3 0.03 0.00 -0.00 -0.04 1.41 1.40 1a34A1 LEU 152 H -0.28 0.77 0.39 -0.55 8.37 8.70 1a34A1 LEU 152 HA 0.02 0.29 1.10 -0.75 4.35 5.00 1a34A1 LEU 152 HB2 -0.92 0.03 0.07 -0.04 1.64 0.78 1a34A1 LEU 152 HB3 -0.27 -0.01 -0.02 -0.04 1.64 1.30 1a34A1 LEU 152 HG -0.13 -0.05 -0.34 -0.04 1.64 1.08 1a34A1 LEU 152 HD13 -0.30 0.00 -0.16 -0.04 0.93 0.43 1a34A1 LEU 152 HD23 -0.08 0.01 -0.16 -0.04 0.89 0.62 1a34A1 VAL 153 H 0.09 0.67 0.26 -0.55 8.24 8.71 1a34A1 VAL 153 HA -0.01 0.38 0.74 -0.75 4.13 4.49 1a34A1 VAL 153 HB 0.32 -0.07 0.07 -0.04 2.12 2.40 1a34A1 VAL 153 HG13 0.01 -0.01 -0.26 -0.04 0.97 0.67 1a34A1 VAL 153 HG23 -0.03 -0.00 -0.21 -0.04 0.95 0.67 1a34A1 ILE 154 H -0.01 0.70 0.18 -0.55 8.25 8.57 1a34A1 ILE 154 HA -0.07 0.21 1.16 -0.75 4.18 4.72 1a34A1 ILE 154 HB 0.04 0.02 0.11 -0.04 1.89 2.02 1a34A1 ILE 154 HG12 -0.05 -0.01 -0.02 -0.04 1.49 1.38 1a34A1 ILE 154 HG13 0.02 -0.04 -0.26 -0.04 1.21 0.90 1a34A1 ILE 154 HG23 -0.09 0.01 -0.15 -0.04 0.93 0.65 1a34A1 ILE 154 HD13 0.17 -0.00 -0.12 -0.04 0.88 0.89 1a34A1 SER 155 H -0.09 0.49 0.31 -0.55 8.46 8.62 1a34A1 SER 155 HA -0.08 0.36 1.14 -0.75 4.49 5.15 1a34A1 SER 155 HB2 -0.07 -0.13 0.21 -0.04 3.95 3.92 1a34A1 SER 155 HB3 -0.05 0.05 0.07 -0.04 3.93 3.95 1a34A1 CYS 156 H -0.12 0.75 0.45 -0.55 8.50 9.04 1a34A1 CYS 156 HA -0.15 0.12 0.94 -0.75 4.58 4.73 1a34A1 CYS 156 HB2 -0.45 -0.01 -0.13 -0.04 2.97 2.33 1a34A1 CYS 156 HB3 -0.24 -0.03 -0.29 -0.04 2.97 2.37 1a34A1 CYS 157 H -0.21 0.71 0.28 -0.55 8.50 8.73 1a34A1 CYS 157 HA -0.05 0.23 1.07 -0.75 4.58 5.08 1a34A1 CYS 157 HB2 -0.03 0.00 -0.00 -0.04 2.97 2.90 1a34A1 CYS 157 HB2 -0.03 0.00 -0.00 -0.04 2.97 2.90 1a34A1 CYS 157 HB3 -0.05 0.00 0.17 -0.04 2.97 3.05 1a34A1 CYS 157 HB3 -0.05 0.00 0.17 -0.04 2.97 3.05 1a34A1 PHE 158 H 0.03 0.66 0.29 -0.55 8.34 8.77 1a34A1 PHE 158 HA -0.18 0.10 0.78 -0.75 4.62 4.57 1a34A1 PHE 158 HB2 -0.71 0.05 0.22 -0.04 3.15 2.67 1a34A1 PHE 158 HB3 -2.14 0.02 0.08 -0.04 3.06 0.99 1a34A1 PHE 158 HD2 -0.14 0.09 -0.01 -0.04 7.28 7.17 1a34A1 PHE 158 HE2 -0.31 -0.02 -0.19 -0.04 7.38 6.82 1a34A1 PHE 158 HZ -0.27 0.05 -0.06 -0.04 7.32 7.00 1a34A1 ASN 159 H 0.16 0.51 0.13 -0.55 8.53 8.78 1a34A1 ASN 159 HA 0.35 0.19 0.34 -0.75 4.76 4.89 1a34A1 ASN 159 HB2 0.14 0.01 0.03 -0.04 2.88 3.02 1a34A1 ASN 159 HB3 0.11 0.08 -0.25 -0.04 2.79 2.69 1a34A1 ASN 159 HD21 0.05 -0.05 -0.22 -0.04 7.03 6.76 1a34A1 ASN 159 HD22 0.02 0.16 -0.23 -0.04 7.74 7.65