============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 20 0.840 -1.211 0.273 -4.469 -99.200 -91.000 HIS 43 0.900 1.881 -7.088 5.049 -99.200 -91.000 PHE 49 1.000 3.491 7.618 7.901 -99.200 -91.000 TRP 61 1.040 -9.217 -4.815 -2.166 -99.200 -91.000 TRP6 61 1.020 -7.473 -3.899 -3.519 -99.200 -91.000 PHE 67 1.000 -1.525 5.943 -2.695 -99.200 -91.000 TRP 77 1.040 6.793 -2.081 0.277 -99.200 -91.000 TRP6 77 1.020 8.256 -0.832 -1.151 -99.200 -91.000 TRP 81 1.040 5.163 -1.125 5.270 -99.200 -91.000 TRP6 81 1.020 7.045 -1.621 6.678 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1noeA9 ALA 0 HA 0.08 -0.05 0.14 -0.75 4.34 3.76 1noeA9 ALA 0 HB3 0.09 -0.02 0.01 -0.04 1.41 1.44 1noeA9 SER 1 H 0.08 0.04 0.04 -0.55 8.46 8.07 1noeA9 SER 1 HA 0.06 -0.05 0.33 -0.75 4.49 4.08 1noeA9 SER 1 HB2 0.04 -0.01 0.08 -0.04 3.95 4.02 1noeA9 SER 1 HB3 0.02 0.05 0.03 -0.04 3.93 3.99 1noeA9 ALA 2 H 0.08 -0.01 0.12 -0.55 8.40 8.03 1noeA9 ALA 2 HA -0.04 0.14 0.40 -0.75 4.34 4.09 1noeA9 ALA 2 HB3 0.02 -0.00 0.07 -0.04 1.41 1.46 1noeA9 PRO 3 HA -0.27 0.12 0.50 -0.51 4.44 4.28 1noeA9 PRO 3 HB2 -0.35 -0.17 0.04 -0.04 2.28 1.75 1noeA9 PRO 3 HB3 -0.37 0.13 0.10 -0.04 2.02 1.84 1noeA9 PRO 3 HG2 -1.13 -0.15 0.07 -0.04 2.03 0.78 1noeA9 PRO 3 HG3 -1.28 0.11 0.03 -0.04 2.03 0.85 1noeA9 PRO 3 HD2 -2.10 0.10 0.19 -0.04 3.68 1.84 1noeA9 PRO 3 HD3 -2.07 0.24 0.20 -0.04 3.65 1.98 1noeA9 ALA 4 H -0.15 0.15 0.13 -0.55 8.40 7.98 1noeA9 ALA 4 HA -0.10 0.11 0.30 -0.75 4.34 3.91 1noeA9 ALA 4 HB3 -0.06 0.00 0.08 -0.04 1.41 1.39 1noeA9 ASN 5 H -0.15 -0.01 -0.27 -0.55 8.53 7.55 1noeA9 ASN 5 HA -0.05 0.12 0.56 -0.75 4.76 4.64 1noeA9 ASN 5 HB2 -0.04 -0.13 0.08 -0.04 2.88 2.74 1noeA9 ASN 5 HB3 -0.05 0.13 0.11 -0.04 2.79 2.94 1noeA9 ASN 5 HD21 -0.06 -0.23 0.00 -0.04 7.03 6.70 1noeA9 ASN 5 HD22 -0.10 0.17 -0.10 -0.04 7.74 7.67 1noeA9 ALA 6 H -0.29 0.03 -0.04 -0.55 8.40 7.56 1noeA9 ALA 6 HA -0.43 0.08 0.34 -0.75 4.34 3.57 1noeA9 ALA 6 HB3 -0.33 0.06 -0.09 -0.04 1.41 1.00 1noeA9 VAL 7 H 0.01 -0.14 -0.79 -0.55 8.24 6.77 1noeA9 VAL 7 HA 0.09 -0.11 0.25 -0.75 4.13 3.61 1noeA9 VAL 7 HB -0.15 0.23 0.26 -0.04 2.12 2.41 1noeA9 VAL 7 HG13 0.08 -0.00 -0.13 -0.04 0.97 0.88 1noeA9 VAL 7 HG23 -0.12 -0.04 -0.29 -0.04 0.95 0.45 1noeA9 ALA 8 H 0.11 -0.00 0.07 -0.55 8.40 8.04 1noeA9 ALA 8 HA 0.10 0.17 0.47 -0.75 4.34 4.33 1noeA9 ALA 8 HB3 0.07 -0.02 -0.01 -0.04 1.41 1.41 1noeA9 ALA 9 H 0.12 0.19 0.17 -0.55 8.40 8.34 1noeA9 ALA 9 HA 0.19 0.14 0.49 -0.75 4.34 4.40 1noeA9 ALA 9 HB3 0.08 0.01 0.11 -0.04 1.41 1.57 1noeA9 ASP 10 H 0.09 0.04 -0.31 -0.55 8.40 7.67 1noeA9 ASP 10 HA 0.08 0.21 0.57 -0.75 4.63 4.73 1noeA9 ASP 10 HB2 0.05 0.00 -0.04 -0.04 2.71 2.68 1noeA9 ASP 10 HB3 0.05 -0.01 0.05 -0.04 2.70 2.75 1noeA9 ASP 11 H 0.13 0.51 -0.46 -0.55 8.40 8.04 1noeA9 ASP 11 HA 0.04 0.13 0.67 -0.75 4.63 4.71 1noeA9 ASP 11 HB2 0.15 0.35 0.14 -0.04 2.71 3.31 1noeA9 ASP 11 HB3 0.04 -0.20 -0.02 -0.04 2.70 2.47 1noeA9 ALA 12 H -0.02 0.20 0.16 -0.55 8.40 8.20 1noeA9 ALA 12 HA -0.01 0.12 0.31 -0.75 4.34 4.01 1noeA9 ALA 12 HB3 -0.05 0.03 0.13 -0.04 1.41 1.49 1noeA9 THR 13 H -0.17 0.11 -0.14 -0.55 8.28 7.53 1noeA9 THR 13 HA -0.23 0.09 0.44 -0.75 4.39 3.94 1noeA9 THR 13 HB -1.19 -0.01 -0.05 -0.04 4.32 3.04 1noeA9 THR 13 HG23 -0.92 0.01 -0.06 -0.04 1.22 0.21 1noeA9 ALA 14 H 0.03 0.15 -0.41 -0.55 8.40 7.62 1noeA9 ALA 14 HA 0.43 -0.01 0.32 -0.75 4.34 4.33 1noeA9 ALA 14 HB3 0.35 0.00 0.05 -0.04 1.41 1.76 1noeA9 ILE 15 H 0.07 0.48 -0.34 -0.55 8.25 7.91 1noeA9 ILE 15 HA 0.09 0.06 0.46 -0.75 4.18 4.04 1noeA9 ILE 15 HB 0.03 0.09 0.16 -0.04 1.89 2.13 1noeA9 ILE 15 HG12 0.06 0.01 -0.01 -0.04 1.49 1.51 1noeA9 ILE 15 HG13 0.06 0.08 -0.17 -0.04 1.21 1.14 1noeA9 ILE 15 HG23 0.04 -0.01 -0.09 -0.04 0.93 0.83 1noeA9 ILE 15 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 1noeA9 ALA 16 H 0.01 0.59 0.07 -0.55 8.40 8.52 1noeA9 ALA 16 HA 0.02 0.01 0.27 -0.75 4.34 3.90 1noeA9 ALA 16 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.43 1noeA9 LEU 17 H 0.05 0.60 -0.15 -0.55 8.37 8.32 1noeA9 LEU 17 HA 0.05 0.16 0.62 -0.75 4.35 4.43 1noeA9 LEU 17 HB2 0.23 0.02 0.01 -0.04 1.64 1.86 1noeA9 LEU 17 HB3 0.09 0.06 0.12 -0.04 1.64 1.87 1noeA9 LEU 17 HG -0.04 -0.01 0.02 -0.04 1.64 1.56 1noeA9 LEU 17 HD13 0.10 -0.02 -0.06 -0.04 0.93 0.91 1noeA9 LEU 17 HD23 -0.00 0.03 -0.14 -0.04 0.89 0.74 1noeA9 LYS 18 H 0.13 0.58 -0.53 -0.55 8.42 8.04 1noeA9 LYS 18 HA 0.18 0.15 0.38 -0.75 4.32 4.27 1noeA9 LYS 18 HB2 0.28 -0.07 0.01 -0.04 1.87 2.05 1noeA9 LYS 18 HB3 0.26 -0.10 0.17 -0.04 1.79 2.09 1noeA9 LYS 18 HG2 0.13 0.20 0.07 -0.04 1.46 1.81 1noeA9 LYS 18 HG3 0.12 0.09 -0.18 -0.04 1.46 1.45 1noeA9 LYS 18 HD2 0.12 0.04 0.01 -0.04 1.69 1.82 1noeA9 LYS 18 HD3 0.22 -0.09 0.01 -0.04 1.68 1.78 1noeA9 LYS 18 HE2 0.10 0.06 0.03 -0.04 2.99 3.13 1noeA9 LYS 18 HE3 0.10 -0.01 0.02 -0.04 2.99 3.05 1noeA9 TYR 19 H 0.33 0.62 -0.02 -0.55 8.29 8.67 1noeA9 TYR 19 HA 0.16 0.01 0.34 -0.75 4.56 4.32 1noeA9 TYR 19 HB2 0.24 0.02 -0.08 -0.04 3.06 3.20 1noeA9 TYR 19 HB3 0.24 -0.00 0.15 -0.04 2.98 3.33 1noeA9 TYR 19 HD2 0.09 0.07 -0.17 -0.04 7.15 7.09 1noeA9 TYR 19 HE2 0.08 0.14 -0.02 -0.04 6.85 7.01 1noeA9 ASN 20 H 0.23 0.35 0.27 -0.55 8.53 8.83 1noeA9 ASN 20 HA -0.12 0.15 0.88 -0.75 4.76 4.91 1noeA9 ASN 20 HB2 0.10 -0.02 0.22 -0.04 2.88 3.13 1noeA9 ASN 20 HB3 0.00 0.07 0.08 -0.04 2.79 2.91 1noeA9 ASN 20 HD21 -0.06 0.50 0.08 -0.04 7.03 7.51 1noeA9 ASN 20 HD22 -0.04 0.02 -0.08 -0.04 7.74 7.60 1noeA9 GLN 21 H -0.45 0.33 0.11 -0.55 8.47 7.91 1noeA9 GLN 21 HA -0.59 0.03 0.46 -0.75 4.36 3.50 1noeA9 GLN 21 HB2 -0.31 0.12 0.14 -0.04 2.15 2.07 1noeA9 GLN 21 HB3 -0.06 -0.03 0.08 -0.04 2.02 1.96 1noeA9 GLN 21 HG2 0.15 -0.12 0.18 -0.04 2.40 2.57 1noeA9 GLN 21 HG3 0.49 0.20 0.12 -0.04 2.39 3.16 1noeA9 GLN 21 HE21 -0.12 -0.05 0.00 -0.04 6.97 6.76 1noeA9 GLN 21 HE22 0.06 0.02 -0.06 -0.04 7.69 7.67 1noeA9 ASP 22 H -0.12 0.02 -0.37 -0.55 8.40 7.38 1noeA9 ASP 22 HA -0.06 0.23 0.77 -0.75 4.63 4.82 1noeA9 ASP 22 HB2 -0.03 0.08 0.04 -0.04 2.71 2.75 1noeA9 ASP 22 HB3 -0.05 -0.03 0.15 -0.04 2.70 2.73 1noeA9 ALA 23 H -0.03 0.88 0.29 -0.55 8.40 8.99 1noeA9 ALA 23 HA -0.02 -0.04 0.41 -0.75 4.34 3.93 1noeA9 ALA 23 HB3 0.02 0.04 -0.09 -0.04 1.41 1.34 1noeA9 THR 24 H -0.06 0.10 -0.06 -0.55 8.28 7.71 1noeA9 THR 24 HA -0.11 0.12 0.44 -0.75 4.39 4.09 1noeA9 THR 24 HB -0.06 0.03 -0.02 -0.04 4.32 4.23 1noeA9 THR 24 HG23 -0.06 0.02 0.06 -0.04 1.22 1.20 1noeA9 LYS 25 H -0.07 -0.02 -0.38 -0.55 8.42 7.39 1noeA9 LYS 25 HA -0.08 0.09 0.49 -0.75 4.32 4.07 1noeA9 LYS 25 HB2 -0.05 -0.05 0.04 -0.04 1.87 1.78 1noeA9 LYS 25 HB3 -0.05 0.03 0.06 -0.04 1.79 1.79 1noeA9 LYS 25 HG2 -0.04 -0.02 -0.08 -0.04 1.46 1.27 1noeA9 LYS 25 HG3 -0.04 0.02 0.06 -0.04 1.46 1.46 1noeA9 LYS 25 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 1noeA9 LYS 25 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 1noeA9 LYS 25 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1noeA9 LYS 25 HE3 -0.02 0.02 0.00 -0.04 2.99 2.95 1noeA9 SER 26 H -0.12 0.33 -0.12 -0.55 8.46 8.01 1noeA9 SER 26 HA -0.10 -0.08 0.42 -0.75 4.49 3.98 1noeA9 SER 26 HB2 -0.07 0.06 0.21 -0.04 3.95 4.11 1noeA9 SER 26 HB3 -0.39 0.28 0.18 -0.04 3.93 3.96 1noeA9 GLU 27 H -0.14 0.13 0.23 -0.55 8.60 8.27 1noeA9 GLU 27 HA -0.19 0.13 0.51 -0.75 4.29 3.99 1noeA9 GLU 27 HB2 -0.06 -0.01 0.14 -0.04 2.09 2.11 1noeA9 GLU 27 HB3 -0.04 0.06 0.17 -0.04 1.99 2.14 1noeA9 GLU 27 HG2 -0.07 -0.08 0.08 -0.04 2.34 2.23 1noeA9 GLU 27 HG3 0.24 0.06 0.05 -0.04 2.34 2.65 1noeA9 ARG 28 H -1.09 0.04 -0.49 -0.55 8.46 6.36 1noeA9 ARG 28 HA -1.58 0.01 0.31 -0.75 4.34 2.32 1noeA9 ARG 28 HB2 -1.23 0.04 0.03 -0.04 1.90 0.69 1noeA9 ARG 28 HB3 -2.74 -0.06 0.06 -0.04 1.80 -0.98 1noeA9 ARG 28 HG2 -0.61 0.10 -0.05 -0.04 1.67 1.07 1noeA9 ARG 28 HG3 -0.53 -0.06 -0.22 -0.04 1.67 0.82 1noeA9 ARG 28 HD2 -0.59 0.22 0.06 -0.04 3.22 2.87 1noeA9 ARG 28 HD3 -0.55 -0.15 0.06 -0.04 3.22 2.54 1noeA9 VAL 29 H -0.42 0.38 -0.30 -0.55 8.24 7.35 1noeA9 VAL 29 HA -0.22 -0.02 0.31 -0.75 4.13 3.44 1noeA9 VAL 29 HB -0.18 0.03 0.06 -0.04 2.12 1.99 1noeA9 VAL 29 HG13 -0.11 -0.01 -0.04 -0.04 0.97 0.77 1noeA9 VAL 29 HG23 -0.21 0.03 0.02 -0.04 0.95 0.75 1noeA9 ALA 30 H -0.21 0.34 -0.23 -0.55 8.40 7.76 1noeA9 ALA 30 HA -0.07 0.08 0.64 -0.75 4.34 4.24 1noeA9 ALA 30 HB3 -0.06 -0.01 0.11 -0.04 1.41 1.40 1noeA9 ALA 31 H -0.17 0.53 0.07 -0.55 8.40 8.29 1noeA9 ALA 31 HA 0.06 0.03 0.29 -0.75 4.34 3.97 1noeA9 ALA 31 HB3 0.14 -0.04 -0.02 -0.04 1.41 1.45 1noeA9 ALA 32 H -0.10 0.50 -0.35 -0.55 8.40 7.90 1noeA9 ALA 32 HA -0.04 -0.04 0.34 -0.75 4.34 3.85 1noeA9 ALA 32 HB3 -0.02 0.02 0.00 -0.04 1.41 1.38 1noeA9 ARG 33 H 0.22 -0.05 0.02 -0.55 8.46 8.09 1noeA9 ARG 33 HA 0.19 0.09 0.65 -0.75 4.34 4.52 1noeA9 ARG 33 HB2 0.46 -0.09 0.11 -0.04 1.90 2.34 1noeA9 ARG 33 HB3 0.44 0.09 0.04 -0.04 1.80 2.33 1noeA9 ARG 33 HG2 0.31 -0.00 0.09 -0.04 1.67 2.03 1noeA9 ARG 33 HG3 0.22 0.02 0.12 -0.04 1.67 1.99 1noeA9 ARG 33 HD2 0.41 0.14 -0.08 -0.04 3.22 3.65 1noeA9 ARG 33 HD3 0.47 -0.12 0.06 -0.04 3.22 3.59 1noeA9 PRO 34 HA 0.10 0.14 0.38 -0.51 4.44 4.55 1noeA9 PRO 34 HB2 0.07 -0.08 0.14 -0.04 2.28 2.37 1noeA9 PRO 34 HB3 0.07 0.06 0.12 -0.04 2.02 2.23 1noeA9 PRO 34 HG2 0.10 -0.00 -0.02 -0.04 2.03 2.07 1noeA9 PRO 34 HG3 0.08 0.03 0.07 -0.04 2.03 2.17 1noeA9 PRO 34 HD2 0.17 0.06 0.21 -0.04 3.68 4.09 1noeA9 PRO 34 HD3 0.12 0.19 0.23 -0.04 3.65 4.15 1noeA9 GLY 35 H 0.09 0.12 0.03 -0.55 8.43 8.12 1noeA9 GLY 35 HA2 0.08 -0.02 0.38 -0.51 4.01 3.93 1noeA9 GLY 35 HA3 0.15 0.06 0.45 -0.51 4.01 4.17 1noeA9 LEU 36 H 0.29 0.72 -0.28 -0.55 8.37 8.55 1noeA9 LEU 36 HA 0.09 0.09 0.60 -0.75 4.35 4.37 1noeA9 LEU 36 HB2 0.38 -0.14 -0.23 -0.04 1.64 1.61 1noeA9 LEU 36 HB3 0.17 0.15 -0.14 -0.04 1.64 1.77 1noeA9 LEU 36 HG 0.06 -0.02 0.06 -0.04 1.64 1.71 1noeA9 LEU 36 HD13 0.09 -0.01 0.03 -0.04 0.93 1.00 1noeA9 LEU 36 HD23 0.16 0.02 0.00 -0.04 0.89 1.04 1noeA9 PRO 37 HA -0.03 0.21 0.29 -0.51 4.44 4.40 1noeA9 PRO 37 HB2 -0.07 -0.04 0.02 -0.04 2.28 2.16 1noeA9 PRO 37 HB3 -0.03 0.05 0.06 -0.04 2.02 2.07 1noeA9 PRO 37 HG2 -0.06 -0.06 0.02 -0.04 2.03 1.88 1noeA9 PRO 37 HG3 -0.03 0.05 0.04 -0.04 2.03 2.06 1noeA9 PRO 37 HD2 -0.01 0.09 0.13 -0.04 3.68 3.85 1noeA9 PRO 37 HD3 0.01 0.14 0.14 -0.04 3.65 3.91 1noeA9 PRO 38 HA -0.29 0.09 0.15 -0.51 4.44 3.88 1noeA9 PRO 38 HB2 -0.30 -0.03 -0.34 -0.04 2.28 1.56 1noeA9 PRO 38 HB3 -0.26 0.12 -0.12 -0.04 2.02 1.72 1noeA9 PRO 38 HG2 -0.14 -0.05 0.08 -0.04 2.03 1.87 1noeA9 PRO 38 HG3 -0.12 0.22 0.10 -0.04 2.03 2.19 1noeA9 PRO 38 HD2 -0.08 0.05 0.19 -0.04 3.68 3.80 1noeA9 PRO 38 HD3 -0.07 0.26 0.18 -0.04 3.65 3.97 1noeA9 GLU 39 H -0.18 0.09 -0.31 -0.55 8.60 7.65 1noeA9 GLU 39 HA -0.22 0.07 0.34 -0.75 4.29 3.73 1noeA9 GLU 39 HB2 -0.13 0.01 0.01 -0.04 2.09 1.94 1noeA9 GLU 39 HB3 -0.13 -0.01 0.06 -0.04 1.99 1.87 1noeA9 GLU 39 HG2 -0.12 -0.08 -0.18 -0.04 2.34 1.92 1noeA9 GLU 39 HG3 -0.11 0.06 -0.15 -0.04 2.34 2.10 1noeA9 GLU 40 H -0.21 0.48 -0.40 -0.55 8.60 7.93 1noeA9 GLU 40 HA -0.36 0.12 0.65 -0.75 4.29 3.94 1noeA9 GLU 40 HB2 -0.10 -0.08 -0.03 -0.04 2.09 1.84 1noeA9 GLU 40 HB3 -0.06 0.00 0.08 -0.04 1.99 1.97 1noeA9 GLU 40 HG2 -0.10 0.01 -0.04 -0.04 2.34 2.17 1noeA9 GLU 40 HG3 -0.02 -0.03 -0.00 -0.04 2.34 2.25 1noeA9 GLN 41 H -0.47 0.61 -0.44 -0.55 8.47 7.62 1noeA9 GLN 41 HA -1.28 0.04 0.75 -0.75 4.36 3.11 1noeA9 GLN 41 HB2 -0.53 0.03 0.11 -0.04 2.15 1.71 1noeA9 GLN 41 HB3 -1.54 -0.10 -0.05 -0.04 2.02 0.29 1noeA9 GLN 41 HG2 -1.60 0.04 -0.28 -0.04 2.40 0.51 1noeA9 GLN 41 HG3 -0.55 0.04 -0.53 -0.04 2.39 1.31 1noeA9 GLN 41 HE21 -0.04 0.58 -0.11 -0.04 6.97 7.36 1noeA9 GLN 41 HE22 0.14 0.07 0.02 -0.04 7.69 7.88 1noeA9 HIS 42 H 0.10 0.25 0.08 -0.55 8.41 8.30 1noeA9 HIS 42 HA 0.13 0.12 0.42 -0.75 4.63 4.56 1noeA9 HIS 42 HB2 0.05 0.13 0.23 -0.04 3.26 3.63 1noeA9 HIS 42 HB3 -0.01 0.10 0.06 -0.04 3.20 3.31 1noeA9 HIS 42 HD2 -0.03 -0.04 -0.02 -0.04 6.97 6.83 1noeA9 HIS 42 HE1 0.07 0.02 -0.11 -0.04 7.75 7.68 1noeA9 CYS 43 H 0.25 0.77 0.28 -0.55 8.50 9.25 1noeA9 CYS 43 HA 0.25 -0.08 0.30 -0.75 4.58 4.30 1noeA9 CYS 43 HB2 0.03 0.06 0.14 -0.04 2.97 3.16 1noeA9 CYS 43 HB3 0.03 -0.04 -0.10 -0.04 2.97 2.82 1noeA9 ALA 44 H -0.13 0.69 -0.06 -0.55 8.40 8.35 1noeA9 ALA 44 HA -0.09 -0.01 0.33 -0.75 4.34 3.81 1noeA9 ALA 44 HB3 -0.47 -0.02 -0.02 -0.04 1.41 0.86 1noeA9 ASN 45 H 0.30 0.45 -0.44 -0.55 8.53 8.30 1noeA9 ASN 45 HA 0.11 0.11 0.78 -0.75 4.76 5.01 1noeA9 ASN 45 HB2 0.71 -0.05 0.23 -0.04 2.88 3.73 1noeA9 ASN 45 HB3 0.25 -0.16 0.18 -0.04 2.79 3.02 1noeA9 ASN 45 HD21 0.66 0.04 0.07 -0.04 7.03 7.76 1noeA9 ASN 45 HD22 0.27 -0.00 -0.07 -0.04 7.74 7.90 1noeA9 CYS 46 H -0.05 0.06 0.13 -0.55 8.50 8.09 1noeA9 CYS 46 HA -0.04 0.30 0.15 -0.75 4.58 4.23 1noeA9 CYS 46 HB2 -0.51 -0.03 0.19 -0.04 2.97 2.57 1noeA9 CYS 46 HB3 0.02 0.11 0.13 -0.04 2.97 3.18 1noeA9 GLN 47 H -0.52 0.60 0.07 -0.55 8.47 8.07 1noeA9 GLN 47 HA -0.21 0.16 0.37 -0.75 4.36 3.92 1noeA9 GLN 47 HB2 -0.47 0.09 -0.33 -0.04 2.15 1.40 1noeA9 GLN 47 HB3 -0.79 -0.01 -0.06 -0.04 2.02 1.12 1noeA9 GLN 47 HG2 -0.23 0.05 0.09 -0.04 2.40 2.27 1noeA9 GLN 47 HG3 -0.19 0.06 -0.05 -0.04 2.39 2.17 1noeA9 GLN 47 HE21 -0.12 0.14 -0.02 -0.04 6.97 6.92 1noeA9 GLN 47 HE22 -0.12 -0.26 -0.00 -0.04 7.69 7.27 1noeA9 PHE 48 H -0.06 -0.12 -0.89 -0.55 8.34 6.72 1noeA9 PHE 48 HA -0.06 0.15 0.68 -0.75 4.62 4.64 1noeA9 PHE 48 HB2 -0.09 -0.05 -0.12 -0.04 3.15 2.85 1noeA9 PHE 48 HB3 -0.04 -0.05 -0.05 -0.04 3.06 2.87 1noeA9 PHE 48 HD2 -0.08 0.11 -0.02 -0.04 7.28 7.25 1noeA9 PHE 48 HE2 -0.07 0.02 -0.06 -0.04 7.38 7.24 1noeA9 PHE 48 HZ -0.06 -0.02 -0.06 -0.04 7.32 7.14 1noeA9 MET 49 H 0.03 -0.07 -0.00 -0.55 8.47 7.88 1noeA9 MET 49 HA 0.02 -0.04 0.51 -0.75 4.52 4.25 1noeA9 MET 49 HB2 -0.00 0.10 0.06 -0.04 2.15 2.27 1noeA9 MET 49 HB3 0.01 -0.07 0.12 -0.04 2.03 2.05 1noeA9 MET 49 HG2 -0.00 0.09 -0.00 -0.04 2.63 2.67 1noeA9 MET 49 HG3 0.00 -0.14 -0.45 -0.04 2.56 1.93 1noeA9 MET 49 HE3 -0.02 -0.07 -0.19 -0.04 2.10 1.79 1noeA9 GLN 50 H 0.01 0.66 0.18 -0.55 8.47 8.78 1noeA9 GLN 50 HA 0.01 0.08 0.80 -0.75 4.36 4.50 1noeA9 GLN 50 HB2 0.01 -0.05 0.01 -0.04 2.15 2.09 1noeA9 GLN 50 HB3 0.01 -0.13 -0.13 -0.04 2.02 1.74 1noeA9 GLN 50 HG2 0.02 -0.04 -0.01 -0.04 2.40 2.32 1noeA9 GLN 50 HG3 0.02 0.22 -0.12 -0.04 2.39 2.46 1noeA9 GLN 50 HE21 0.02 0.41 -0.15 -0.04 6.97 7.21 1noeA9 GLN 50 HE22 0.02 -0.08 -0.06 -0.04 7.69 7.53 1noeA9 ALA 51 H 0.01 0.21 0.08 -0.55 8.40 8.15 1noeA9 ALA 51 HA 0.01 0.11 0.60 -0.75 4.34 4.31 1noeA9 ALA 51 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1noeA9 ASP 52 H 0.01 0.09 -0.03 -0.55 8.40 7.92 1noeA9 ASP 52 HA 0.01 0.11 0.22 -0.75 4.63 4.23 1noeA9 ASP 52 HB2 0.01 0.01 0.12 -0.04 2.71 2.81 1noeA9 ASP 52 HB3 0.01 0.03 0.14 -0.04 2.70 2.84 1noeA9 ALA 53 H 0.02 0.65 -0.10 -0.55 8.40 8.43 1noeA9 ALA 53 HA 0.02 0.07 0.35 -0.75 4.34 4.02 1noeA9 ALA 53 HB3 0.03 0.04 -0.05 -0.04 1.41 1.40 1noeA9 ALA 54 H 0.02 0.11 0.09 -0.55 8.40 8.07 1noeA9 ALA 54 HA 0.01 0.07 0.40 -0.75 4.34 4.07 1noeA9 ALA 54 HB3 0.01 0.00 0.14 -0.04 1.41 1.52 1noeA9 GLY 55 H 0.02 0.35 0.45 -0.55 8.43 8.71 1noeA9 GLY 55 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 1noeA9 GLY 55 HA3 0.01 0.05 0.60 -0.51 4.01 4.16 1noeA9 ALA 56 H 0.03 0.41 0.02 -0.55 8.40 8.32 1noeA9 ALA 56 HA 0.09 0.20 0.47 -0.75 4.34 4.34 1noeA9 ALA 56 HB3 0.04 -0.07 0.20 -0.04 1.41 1.54 1noeA9 THR 57 H 0.13 0.85 0.36 -0.55 8.28 9.07 1noeA9 THR 57 HA 0.06 0.07 0.42 -0.75 4.39 4.18 1noeA9 THR 57 HB 0.07 0.17 -0.03 -0.04 4.32 4.49 1noeA9 THR 57 HG23 0.20 -0.01 -0.04 -0.04 1.22 1.33 1noeA9 ASP 58 H 0.05 0.16 0.11 -0.55 8.40 8.17 1noeA9 ASP 58 HA 0.01 0.08 0.21 -0.75 4.63 4.18 1noeA9 ASP 58 HB2 0.03 -0.05 0.16 -0.04 2.71 2.80 1noeA9 ASP 58 HB3 -0.00 0.06 0.04 -0.04 2.70 2.75 1noeA9 GLU 59 H 0.04 0.07 -0.07 -0.55 8.60 8.09 1noeA9 GLU 59 HA -0.21 0.02 0.50 -0.75 4.29 3.85 1noeA9 GLU 59 HB2 0.11 0.01 0.02 -0.04 2.09 2.19 1noeA9 GLU 59 HB3 -0.60 0.01 -0.01 -0.04 1.99 1.35 1noeA9 GLU 59 HG2 -0.12 -0.04 0.06 -0.04 2.34 2.20 1noeA9 GLU 59 HG3 -0.00 -0.08 0.04 -0.04 2.34 2.26 1noeA9 TRP 60 H 0.16 0.36 -0.34 -0.55 7.97 7.61 1noeA9 TRP 60 HA 0.01 0.18 0.80 -0.75 4.62 4.86 1noeA9 TRP 60 HB2 0.01 -0.03 0.08 -0.04 3.23 3.26 1noeA9 TRP 60 HB3 0.01 -0.02 -0.07 -0.04 3.23 3.11 1noeA9 TRP 60 HD1 0.01 -0.05 -0.11 -0.04 7.22 7.03 1noeA9 TRP 60 HE1 0.02 0.26 -0.10 -0.04 10.20 10.34 1noeA9 TRP 60 HE3 0.03 0.01 -0.66 -0.04 7.59 6.93 1noeA9 TRP 60 HZ2 0.04 0.02 0.04 -0.04 7.44 7.49 1noeA9 TRP 60 HZ3 0.17 0.12 0.08 -0.04 7.13 7.45 1noeA9 TRP 60 HH2 0.09 0.02 0.08 -0.04 7.19 7.34 1noeA9 LYS 61 H 0.09 0.58 0.26 -0.55 8.42 8.79 1noeA9 LYS 61 HA 0.07 0.11 0.79 -0.75 4.32 4.54 1noeA9 LYS 61 HB2 -0.01 -0.01 -0.00 -0.04 1.87 1.80 1noeA9 LYS 61 HB3 0.01 0.09 0.03 -0.04 1.79 1.88 1noeA9 LYS 61 HG2 -0.01 0.01 -0.04 -0.04 1.46 1.38 1noeA9 LYS 61 HG3 0.01 -0.02 0.12 -0.04 1.46 1.54 1noeA9 LYS 61 HD2 0.05 0.03 -0.27 -0.04 1.69 1.46 1noeA9 LYS 61 HD3 0.01 0.05 -0.41 -0.04 1.68 1.28 1noeA9 LYS 61 HE2 0.01 -0.06 -0.08 -0.04 2.99 2.82 1noeA9 LYS 61 HE3 0.03 -0.17 -0.48 -0.04 2.99 2.33 1noeA9 GLY 62 H 0.02 0.63 0.33 -0.55 8.43 8.87 1noeA9 GLY 62 HA2 0.01 0.06 0.89 -0.51 4.01 4.45 1noeA9 GLY 62 HA3 0.02 0.01 0.34 -0.51 4.01 3.87 1noeA9 CYS 63 H -0.06 0.14 0.00 -0.55 8.50 8.03 1noeA9 CYS 63 HA -0.05 0.18 0.73 -0.75 4.58 4.69 1noeA9 CYS 63 HB2 -0.51 0.09 -0.01 -0.04 2.97 2.49 1noeA9 CYS 63 HB3 -0.11 -0.13 0.09 -0.04 2.97 2.78 1noeA9 GLN 64 H 0.17 -0.07 -0.01 -0.55 8.47 8.01 1noeA9 GLN 64 HA 0.03 0.19 0.67 -0.75 4.36 4.48 1noeA9 GLN 64 HB2 0.01 0.25 -0.42 -0.04 2.15 1.95 1noeA9 GLN 64 HB3 -0.01 -0.10 -0.01 -0.04 2.02 1.86 1noeA9 GLN 64 HG2 -0.04 -0.06 -0.08 -0.04 2.40 2.17 1noeA9 GLN 64 HG3 -0.01 0.06 0.02 -0.04 2.39 2.42 1noeA9 GLN 64 HE21 0.02 0.58 0.05 -0.04 6.97 7.58 1noeA9 GLN 64 HE22 -0.11 -0.05 0.02 -0.04 7.69 7.51 1noeA9 LEU 65 H 0.17 0.15 0.06 -0.55 8.37 8.21 1noeA9 LEU 65 HA -0.01 0.23 0.66 -0.75 4.35 4.48 1noeA9 LEU 65 HB2 -0.04 0.02 0.06 -0.04 1.64 1.64 1noeA9 LEU 65 HB3 -0.18 -0.00 0.11 -0.04 1.64 1.52 1noeA9 LEU 65 HG -0.10 0.02 0.03 -0.04 1.64 1.55 1noeA9 LEU 65 HD13 -0.11 -0.00 0.08 -0.04 0.93 0.85 1noeA9 LEU 65 HD23 -0.06 0.03 -0.04 -0.04 0.89 0.77 1noeA9 PHE 66 H 0.26 0.01 -0.63 -0.55 8.34 7.43 1noeA9 PHE 66 HA -0.05 0.19 0.70 -0.75 4.62 4.71 1noeA9 PHE 66 HB2 -0.07 -0.12 0.02 -0.04 3.15 2.93 1noeA9 PHE 66 HB3 -0.08 0.03 -0.04 -0.04 3.06 2.93 1noeA9 PHE 66 HD2 -0.12 -0.17 -0.17 -0.04 7.28 6.78 1noeA9 PHE 66 HE2 -0.11 0.04 -0.19 -0.04 7.38 7.08 1noeA9 PHE 66 HZ -0.02 0.09 -0.23 -0.04 7.32 7.12 1noeA9 PRO 67 HA 0.04 0.05 0.30 -0.51 4.44 4.33 1noeA9 PRO 67 HB2 0.01 0.04 -0.04 -0.04 2.28 2.25 1noeA9 PRO 67 HB3 0.01 0.08 0.04 -0.04 2.02 2.10 1noeA9 PRO 67 HG2 -0.00 0.03 0.02 -0.04 2.03 2.04 1noeA9 PRO 67 HG3 -0.01 0.06 -0.00 -0.04 2.03 2.03 1noeA9 PRO 67 HD2 -0.01 0.10 0.00 -0.04 3.68 3.73 1noeA9 PRO 67 HD3 0.00 0.11 -0.35 -0.04 3.65 3.37 1noeA9 GLY 68 H 0.02 0.12 0.19 -0.55 8.43 8.21 1noeA9 GLY 68 HA2 0.01 0.03 0.35 -0.51 4.01 3.88 1noeA9 GLY 68 HA3 0.01 0.04 0.36 -0.51 4.01 3.91 1noeA9 LYS 69 H 0.03 0.29 -0.19 -0.55 8.42 8.00 1noeA9 LYS 69 HA -0.00 0.07 0.43 -0.75 4.32 4.06 1noeA9 LYS 69 HB2 0.08 0.03 -0.23 -0.04 1.87 1.71 1noeA9 LYS 69 HB3 0.03 -0.21 -0.01 -0.04 1.79 1.55 1noeA9 LYS 69 HG2 0.01 0.11 -0.07 -0.04 1.46 1.46 1noeA9 LYS 69 HG3 0.03 0.23 -0.62 -0.04 1.46 1.06 1noeA9 LYS 69 HD2 0.08 -0.06 -0.09 -0.04 1.69 1.58 1noeA9 LYS 69 HD3 0.05 -0.10 -0.01 -0.04 1.68 1.58 1noeA9 LYS 69 HE2 0.02 0.05 -0.02 -0.04 2.99 2.99 1noeA9 LYS 69 HE3 0.02 0.11 -0.05 -0.04 2.99 3.02 1noeA9 LEU 70 H 0.03 0.11 -0.03 -0.55 8.37 7.93 1noeA9 LEU 70 HA 0.07 0.20 0.77 -0.75 4.35 4.64 1noeA9 LEU 70 HB2 0.09 -0.16 -0.07 -0.04 1.64 1.46 1noeA9 LEU 70 HB3 0.33 0.11 -0.30 -0.04 1.64 1.74 1noeA9 LEU 70 HG 0.02 -0.15 -0.64 -0.04 1.64 0.84 1noeA9 LEU 70 HD13 0.05 0.04 -0.26 -0.04 0.93 0.72 1noeA9 LEU 70 HD23 0.07 0.02 -0.52 -0.04 0.89 0.43 1noeA9 ILE 71 H 0.05 0.68 0.21 -0.55 8.25 8.64 1noeA9 ILE 71 HA 0.16 0.17 0.73 -0.75 4.18 4.49 1noeA9 ILE 71 HB -0.04 0.09 -0.08 -0.04 1.89 1.82 1noeA9 ILE 71 HG12 -0.22 -0.02 -0.23 -0.04 1.49 0.98 1noeA9 ILE 71 HG13 -0.15 -0.14 -0.35 -0.04 1.21 0.53 1noeA9 ILE 71 HG23 -1.00 -0.02 -0.15 -0.04 0.93 -0.28 1noeA9 ILE 71 HD13 -0.02 0.03 -0.39 -0.04 0.88 0.46 1noeA9 ASN 72 H 0.24 0.16 0.14 -0.55 8.53 8.53 1noeA9 ASN 72 HA -1.09 0.29 0.85 -0.75 4.76 4.06 1noeA9 ASN 72 HB2 -1.38 0.04 0.17 -0.04 2.88 1.67 1noeA9 ASN 72 HB3 -0.39 0.06 0.07 -0.04 2.79 2.50 1noeA9 ASN 72 HD21 -1.58 0.01 0.03 -0.04 7.03 5.45 1noeA9 ASN 72 HD22 -0.66 0.03 0.04 -0.04 7.74 7.11 1noeA9 VAL 73 H -0.38 0.85 0.39 -0.55 8.24 8.55 1noeA9 VAL 73 HA -0.11 0.01 0.35 -0.75 4.13 3.63 1noeA9 VAL 73 HB -0.17 -0.06 0.10 -0.04 2.12 1.95 1noeA9 VAL 73 HG13 -0.10 0.05 -0.02 -0.04 0.97 0.86 1noeA9 VAL 73 HG23 -0.21 0.04 0.11 -0.04 0.95 0.85 1noeA9 ASN 74 H -0.26 0.13 -0.27 -0.55 8.53 7.58 1noeA9 ASN 74 HA -0.00 0.15 0.74 -0.75 4.76 4.89 1noeA9 ASN 74 HB2 -0.14 0.04 0.14 -0.04 2.88 2.87 1noeA9 ASN 74 HB3 -0.02 -0.08 0.25 -0.04 2.79 2.90 1noeA9 ASN 74 HD21 -0.15 0.02 0.04 -0.04 7.03 6.90 1noeA9 ASN 74 HD22 -0.09 0.02 -0.02 -0.04 7.74 7.61 1noeA9 GLY 75 H -0.02 0.47 -0.41 -0.55 8.43 7.92 1noeA9 GLY 75 HA2 -0.00 0.05 0.49 -0.51 4.01 4.03 1noeA9 GLY 75 HA3 0.06 -0.01 0.35 -0.51 4.01 3.90 1noeA9 TRP 76 H 0.20 0.52 0.05 -0.55 7.97 8.19 1noeA9 TRP 76 HA 0.07 0.10 0.77 -0.75 4.62 4.80 1noeA9 TRP 76 HB2 -0.08 0.12 -0.02 -0.04 3.23 3.21 1noeA9 TRP 76 HB3 -0.02 -0.11 0.24 -0.04 3.23 3.29 1noeA9 TRP 76 HD1 -0.46 0.06 -0.37 -0.04 7.22 6.41 1noeA9 TRP 76 HE1 -0.36 0.01 -0.06 -0.04 10.20 9.75 1noeA9 TRP 76 HE3 0.03 0.02 0.13 -0.04 7.59 7.73 1noeA9 TRP 76 HZ2 0.03 0.02 -0.06 -0.04 7.44 7.39 1noeA9 TRP 76 HZ3 0.05 0.05 -0.03 -0.04 7.13 7.16 1noeA9 TRP 76 HH2 0.04 0.04 -0.08 -0.04 7.19 7.16 1noeA9 SER 77 H 0.41 0.05 0.12 -0.55 8.46 8.49 1noeA9 SER 77 HA -0.03 0.25 0.18 -0.75 4.49 4.13 1noeA9 SER 77 HB2 0.08 0.12 -0.04 -0.04 3.95 4.07 1noeA9 SER 77 HB3 0.11 -0.01 0.04 -0.04 3.93 4.03 1noeA9 ALA 78 H -0.30 0.82 0.20 -0.55 8.40 8.58 1noeA9 ALA 78 HA -0.79 0.01 0.73 -0.75 4.34 3.53 1noeA9 ALA 78 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 1noeA9 SER 79 H -0.14 0.18 0.16 -0.55 8.46 8.10 1noeA9 SER 79 HA 0.04 0.07 0.22 -0.75 4.49 4.07 1noeA9 SER 79 HB2 0.02 0.12 0.29 -0.04 3.95 4.33 1noeA9 SER 79 HB3 0.08 -0.05 0.13 -0.04 3.93 4.05 1noeA9 TRP 80 H -0.22 0.34 -0.25 -0.55 7.97 7.29 1noeA9 TRP 80 HA -0.10 -0.01 0.50 -0.75 4.62 4.26 1noeA9 TRP 80 HB2 -0.50 0.12 -0.11 -0.04 3.23 2.69 1noeA9 TRP 80 HB3 -0.37 -0.01 0.01 -0.04 3.23 2.81 1noeA9 TRP 80 HD1 0.03 0.04 -0.36 -0.04 7.22 6.89 1noeA9 TRP 80 HE1 0.15 0.29 0.02 -0.04 10.20 10.61 1noeA9 TRP 80 HE3 0.09 -0.01 -0.24 -0.04 7.59 7.39 1noeA9 TRP 80 HZ2 0.06 0.07 0.04 -0.04 7.44 7.57 1noeA9 TRP 80 HZ3 0.07 0.28 -0.05 -0.04 7.13 7.39 1noeA9 TRP 80 HH2 0.03 0.02 -0.05 -0.04 7.19 7.16 1noeA9 THR 81 H -0.86 0.11 0.09 -0.55 8.28 7.07 1noeA9 THR 81 HA -0.79 0.17 0.71 -0.75 4.39 3.72 1noeA9 THR 81 HB -0.94 -0.15 -0.01 -0.04 4.32 3.18 1noeA9 THR 81 HG23 -0.56 0.06 -0.09 -0.04 1.22 0.59 1noeA9 LEU 82 H -1.15 0.22 0.03 -0.55 8.37 6.93 1noeA9 LEU 82 HA -0.61 0.04 0.48 -0.75 4.35 3.50 1noeA9 LEU 82 HB2 -0.10 0.07 0.07 -0.04 1.64 1.63 1noeA9 LEU 82 HB3 -0.19 -0.05 0.04 -0.04 1.64 1.40 1noeA9 LEU 82 HG 0.25 0.06 -0.13 -0.04 1.64 1.78 1noeA9 LEU 82 HD13 0.01 -0.00 -0.21 -0.04 0.93 0.69 1noeA9 LEU 82 HD23 0.17 0.03 -0.06 -0.04 0.89 0.98 1noeA9 LYS 83 H -0.17 0.10 0.02 -0.55 8.42 7.82 1noeA9 LYS 83 HA -0.22 -0.00 0.30 -0.75 4.32 3.64 1noeA9 LYS 83 HB2 -0.12 0.11 -0.62 -0.04 1.87 1.20 1noeA9 LYS 83 HB3 -0.04 -0.08 0.00 -0.04 1.79 1.62 1noeA9 LYS 83 HG2 -0.04 -0.06 0.02 -0.04 1.46 1.34 1noeA9 LYS 83 HG3 -0.07 0.01 -0.11 -0.04 1.46 1.24 1noeA9 LYS 83 HD2 -0.04 0.16 0.02 -0.04 1.69 1.79 1noeA9 LYS 83 HD3 -0.01 0.05 0.11 -0.04 1.68 1.78 1noeA9 LYS 83 HE2 -0.01 -0.02 0.04 -0.04 2.99 2.96 1noeA9 LYS 83 HE3 -0.01 -0.07 0.03 -0.04 2.99 2.89 1noeA9 ALA 84 H -0.18 0.29 0.19 -0.55 8.40 8.15 1noeA9 ALA 84 HA -0.05 0.17 0.67 -0.75 4.34 4.37 1noeA9 ALA 84 HB3 -0.08 0.00 0.11 -0.04 1.41 1.40 1noeA9 GLY 85 H -0.07 0.06 0.04 -0.55 8.43 7.91 1noeA9 GLY 85 HA2 -0.05 0.18 0.29 -0.51 4.01 3.91 1noeA9 GLY 85 HA3 -0.04 0.06 0.18 -0.51 4.01 3.70