============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 8 1.000 27.589 -0.100 19.751 -99.200 -91.000 HIS 12 0.900 24.872 -0.456 15.492 -99.200 -91.000 TYR 20 0.840 27.953 -9.528 7.484 -99.200 -91.000 PHE 39 1.000 25.444 -6.256 11.368 -99.200 -91.000 HIS 41 0.900 32.624 -7.110 10.317 -99.200 -91.000 TYR 66 0.840 33.487 9.917 24.251 -99.200 -91.000 TYR 85 0.840 8.106 -6.029 7.830 -99.200 -91.000 TYR 90 0.840 18.750 -4.770 5.000 -99.200 -91.000 HIS 98 0.900 39.527 7.117 12.078 -99.200 -91.000 HIS 112 0.900 22.832 6.466 17.753 -99.200 -91.000 PHE 113 1.000 28.348 2.750 13.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n1xA1 LYS 1 HA 0.01 -0.07 0.21 -0.75 4.32 3.71 1n1xA1 LYS 1 HB2 0.01 -0.03 0.04 -0.04 1.87 1.85 1n1xA1 LYS 1 HB3 0.01 -0.03 -0.11 -0.04 1.79 1.62 1n1xA1 LYS 1 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 1n1xA1 LYS 1 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.39 1n1xA1 LYS 1 HD2 0.02 0.03 -0.15 -0.04 1.69 1.54 1n1xA1 LYS 1 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1n1xA1 LYS 1 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1n1xA1 LYS 1 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1n1xA1 GLU 2 H 0.02 0.09 0.09 -0.55 8.60 8.25 1n1xA1 GLU 2 HA 0.02 0.03 0.57 -0.75 4.29 4.16 1n1xA1 GLU 2 HB2 0.02 0.03 0.07 -0.04 2.09 2.17 1n1xA1 GLU 2 HB3 0.02 -0.00 0.14 -0.04 1.99 2.10 1n1xA1 GLU 2 HG2 0.03 0.17 -0.19 -0.04 2.34 2.31 1n1xA1 GLU 2 HG3 0.03 -0.11 -0.07 -0.04 2.34 2.15 1n1xA1 SER 3 H 0.03 0.07 0.19 -0.55 8.46 8.20 1n1xA1 SER 3 HA 0.03 0.20 0.56 -0.75 4.49 4.52 1n1xA1 SER 3 HB2 0.03 -0.04 0.18 -0.04 3.95 4.08 1n1xA1 SER 3 HB3 0.02 0.15 0.15 -0.04 3.93 4.22 1n1xA1 ALA 4 H 0.04 0.18 0.18 -0.55 8.40 8.24 1n1xA1 ALA 4 HA 0.08 0.16 0.50 -0.75 4.34 4.33 1n1xA1 ALA 4 HB3 0.06 0.05 0.14 -0.04 1.41 1.62 1n1xA1 ALA 5 H 0.05 0.05 -0.09 -0.55 8.40 7.86 1n1xA1 ALA 5 HA 0.09 0.33 0.48 -0.75 4.34 4.48 1n1xA1 ALA 5 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 1n1xA1 ALA 6 H 0.06 0.00 -0.27 -0.55 8.40 7.65 1n1xA1 ALA 6 HA 0.08 0.08 0.48 -0.75 4.34 4.22 1n1xA1 ALA 6 HB3 0.04 0.02 0.09 -0.04 1.41 1.53 1n1xA1 LYS 7 H 0.08 0.46 -0.24 -0.55 8.42 8.17 1n1xA1 LYS 7 HA 0.02 0.06 0.43 -0.75 4.32 4.07 1n1xA1 LYS 7 HB2 0.05 0.03 0.05 -0.04 1.87 1.95 1n1xA1 LYS 7 HB3 0.10 0.10 0.14 -0.04 1.79 2.08 1n1xA1 LYS 7 HG2 0.03 -0.01 -0.20 -0.04 1.46 1.24 1n1xA1 LYS 7 HG3 0.00 0.01 0.04 -0.04 1.46 1.48 1n1xA1 LYS 7 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 1n1xA1 LYS 7 HD3 0.08 -0.00 -0.01 -0.04 1.68 1.71 1n1xA1 LYS 7 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 1n1xA1 LYS 7 HE3 0.00 0.04 0.00 -0.04 2.99 2.99 1n1xA1 PHE 8 H 0.25 0.49 -0.23 -0.55 8.34 8.29 1n1xA1 PHE 8 HA 0.17 -0.00 0.36 -0.75 4.62 4.40 1n1xA1 PHE 8 HB2 0.13 -0.04 -0.18 -0.04 3.15 3.03 1n1xA1 PHE 8 HB3 0.09 0.21 0.10 -0.04 3.06 3.43 1n1xA1 PHE 8 HD2 0.12 -0.04 -0.37 -0.04 7.28 6.95 1n1xA1 PHE 8 HE2 0.06 -0.03 -0.21 -0.04 7.38 7.15 1n1xA1 PHE 8 HZ 0.13 -0.01 -0.12 -0.04 7.32 7.27 1n1xA1 GLU 9 H 0.24 0.42 -0.17 -0.55 8.60 8.55 1n1xA1 GLU 9 HA 0.15 -0.04 0.43 -0.75 4.29 4.08 1n1xA1 GLU 9 HB2 0.10 0.00 0.18 -0.04 2.09 2.33 1n1xA1 GLU 9 HB3 0.10 0.00 0.05 -0.04 1.99 2.10 1n1xA1 GLU 9 HG2 0.24 -0.08 0.04 -0.04 2.34 2.49 1n1xA1 GLU 9 HG3 0.22 0.27 0.11 -0.04 2.34 2.90 1n1xA1 ARG 10 H 0.02 0.49 -0.11 -0.55 8.46 8.31 1n1xA1 ARG 10 HA -0.00 0.03 0.48 -0.75 4.34 4.10 1n1xA1 ARG 10 HB2 0.00 -0.08 0.12 -0.04 1.90 1.90 1n1xA1 ARG 10 HB3 -0.03 0.04 0.18 -0.04 1.80 1.95 1n1xA1 ARG 10 HG2 -0.05 0.16 -0.22 -0.04 1.67 1.52 1n1xA1 ARG 10 HG3 -0.01 -0.06 0.06 -0.04 1.67 1.61 1n1xA1 ARG 10 HD2 -0.01 0.08 -0.07 -0.04 3.22 3.18 1n1xA1 ARG 10 HD3 -0.00 -0.12 -0.01 -0.04 3.22 3.05 1n1xA1 GLN 11 H -0.23 0.45 -0.11 -0.55 8.47 8.03 1n1xA1 GLN 11 HA -0.34 0.14 0.49 -0.75 4.36 3.91 1n1xA1 GLN 11 HB2 -0.90 -0.03 0.11 -0.04 2.15 1.30 1n1xA1 GLN 11 HB3 -0.90 -0.08 0.05 -0.04 2.02 1.05 1n1xA1 GLN 11 HG2 -0.21 0.06 -0.01 -0.04 2.40 2.19 1n1xA1 GLN 11 HG3 -0.18 0.17 0.09 -0.04 2.39 2.43 1n1xA1 GLN 11 HE21 0.04 -0.07 -0.00 -0.04 6.97 6.90 1n1xA1 GLN 11 HE22 -0.10 0.01 -0.06 -0.04 7.69 7.50 1n1xA1 HIS 12 H -0.43 0.46 -0.12 -0.55 8.41 7.78 1n1xA1 HIS 12 HA -0.57 0.37 1.31 -0.75 4.63 4.99 1n1xA1 HIS 12 HB2 -1.14 0.01 0.00 -0.04 3.26 2.10 1n1xA1 HIS 12 HB3 -0.56 -0.12 0.12 -0.04 3.20 2.59 1n1xA1 HIS 12 HD2 -0.87 -0.04 0.01 -0.04 6.97 6.03 1n1xA1 HIS 12 HE1 -0.29 -0.02 0.05 -0.04 7.75 7.45 1n1xA1 MET 13 H -0.02 0.60 0.14 -0.55 8.47 8.64 1n1xA1 MET 13 HA 0.07 0.09 1.03 -0.75 4.52 4.95 1n1xA1 MET 13 HB2 0.08 0.20 0.26 -0.04 2.15 2.64 1n1xA1 MET 13 HB3 0.10 -0.13 0.07 -0.04 2.03 2.02 1n1xA1 MET 13 HG2 0.15 0.05 -0.09 -0.04 2.63 2.69 1n1xA1 MET 13 HG3 0.21 -0.08 0.02 -0.04 2.56 2.67 1n1xA1 MET 13 HE3 0.10 -0.00 -0.13 -0.04 2.10 2.03 1n1xA1 ASP 14 H 0.08 0.67 0.11 -0.55 8.40 8.72 1n1xA1 ASP 14 HA 0.09 0.14 0.56 -0.75 4.63 4.66 1n1xA1 ASP 14 HB2 0.06 0.12 -0.23 -0.04 2.71 2.62 1n1xA1 ASP 14 HB3 0.25 -0.08 -0.04 -0.04 2.70 2.79 1n1xA1 SER 15 H 0.09 0.10 -0.03 -0.55 8.46 8.08 1n1xA1 SER 15 HA 0.09 0.01 0.23 -0.75 4.49 4.07 1n1xA1 SER 15 HB2 0.05 0.02 0.10 -0.04 3.95 4.08 1n1xA1 SER 15 HB3 0.05 -0.12 -0.10 -0.04 3.93 3.72 1n1xA1 GLY 16 H 0.10 0.16 0.02 -0.55 8.43 8.17 1n1xA1 GLY 16 HA2 0.02 0.05 0.27 -0.51 4.01 3.84 1n1xA1 GLY 16 HA3 0.02 0.13 0.16 -0.51 4.01 3.81 1n1xA1 SER 22 HA 0.01 -0.05 0.27 -0.75 4.49 3.96 1n1xA1 SER 22 HB2 0.02 -0.05 0.02 -0.04 3.95 3.90 1n1xA1 SER 22 HB3 0.01 0.08 0.06 -0.04 3.93 4.05 1n1xA1 SER 23 H 0.02 0.16 0.13 -0.55 8.46 8.23 1n1xA1 SER 23 HA 0.05 0.12 0.43 -0.75 4.49 4.34 1n1xA1 SER 23 HB2 0.03 0.02 0.12 -0.04 3.95 4.09 1n1xA1 SER 23 HB3 0.03 0.05 0.17 -0.04 3.93 4.13 1n1xA1 ASN 24 H 0.04 0.06 -0.43 -0.55 8.53 7.67 1n1xA1 ASN 24 HA 0.05 0.24 0.84 -0.75 4.76 5.15 1n1xA1 ASN 24 HB2 0.02 -0.00 0.03 -0.04 2.88 2.88 1n1xA1 ASN 24 HB3 0.01 0.01 0.07 -0.04 2.79 2.85 1n1xA1 ASN 24 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 1n1xA1 ASN 24 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.69 1n1xA1 TYR 25 H 0.15 0.60 -0.33 -0.55 8.29 8.17 1n1xA1 TYR 25 HA -0.06 0.03 0.29 -0.75 4.56 4.07 1n1xA1 TYR 25 HB2 -0.05 0.11 0.12 -0.04 3.06 3.19 1n1xA1 TYR 25 HB3 -0.02 -0.02 0.07 -0.04 2.98 2.96 1n1xA1 TYR 25 HD2 -0.06 -0.03 -0.14 -0.04 7.15 6.88 1n1xA1 TYR 25 HE2 -0.14 0.02 -0.12 -0.04 6.85 6.57 1n1xA1 CYS 26 H 0.17 0.16 -0.24 -0.55 8.50 8.05 1n1xA1 CYS 26 HA -0.15 0.10 0.29 -0.75 4.58 4.07 1n1xA1 CYS 26 HB2 0.16 0.02 -0.22 -0.04 2.97 2.89 1n1xA1 CYS 26 HB3 -0.01 0.01 -0.20 -0.04 2.97 2.73 1n1xA1 ASN 27 H 0.06 0.11 -0.30 -0.55 8.53 7.86 1n1xA1 ASN 27 HA 0.16 0.02 0.34 -0.75 4.76 4.53 1n1xA1 ASN 27 HB2 0.04 0.09 0.12 -0.04 2.88 3.09 1n1xA1 ASN 27 HB3 0.05 0.04 -0.00 -0.04 2.79 2.83 1n1xA1 ASN 27 HD21 0.06 -0.00 0.09 -0.04 7.03 7.13 1n1xA1 ASN 27 HD22 0.05 -0.01 0.06 -0.04 7.74 7.80 1n1xA1 LEU 28 H -0.09 0.44 -0.19 -0.55 8.37 7.98 1n1xA1 LEU 28 HA -0.07 0.03 0.44 -0.75 4.35 3.99 1n1xA1 LEU 28 HB2 -0.08 -0.08 0.05 -0.04 1.64 1.48 1n1xA1 LEU 28 HB3 -0.22 0.07 0.12 -0.04 1.64 1.58 1n1xA1 LEU 28 HG -0.16 0.08 -0.33 -0.04 1.64 1.19 1n1xA1 LEU 28 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 1n1xA1 LEU 28 HD23 -0.09 -0.02 -0.05 -0.04 0.89 0.68 1n1xA1 MET 29 H -0.41 0.53 -0.02 -0.55 8.47 8.03 1n1xA1 MET 29 HA -0.27 0.07 0.40 -0.75 4.52 3.96 1n1xA1 MET 29 HB2 -0.80 -0.03 0.00 -0.04 2.15 1.28 1n1xA1 MET 29 HB3 -0.90 0.04 -0.08 -0.04 2.03 1.05 1n1xA1 MET 29 HG2 -1.15 0.07 0.04 -0.04 2.63 1.55 1n1xA1 MET 29 HG3 -1.52 -0.06 -0.07 -0.04 2.56 0.87 1n1xA1 MET 29 HE3 -0.32 0.01 -0.01 -0.04 2.10 1.75 1n1xA1 MET 30 H -0.17 0.58 -0.22 -0.55 8.47 8.11 1n1xA1 MET 30 HA -0.04 0.07 0.15 -0.75 4.52 3.94 1n1xA1 MET 30 HB2 -0.26 0.13 -0.04 -0.04 2.15 1.94 1n1xA1 MET 30 HB3 -0.28 -0.09 -0.10 -0.04 2.03 1.52 1n1xA1 MET 30 HG2 -0.35 0.06 -0.06 -0.04 2.63 2.24 1n1xA1 MET 30 HG3 -1.68 -0.10 -0.21 -0.04 2.56 0.54 1n1xA1 MET 30 HE3 -0.23 0.00 -0.16 -0.04 2.10 1.67 1n1xA1 ARG 33 HA -0.01 -0.11 0.26 -0.75 4.34 3.73 1n1xA1 ARG 33 HB2 0.06 0.01 -0.37 -0.04 1.90 1.56 1n1xA1 ARG 33 HB3 0.01 0.04 0.02 -0.04 1.80 1.83 1n1xA1 ARG 33 HG2 -0.02 0.01 0.14 -0.04 1.67 1.76 1n1xA1 ARG 33 HG3 0.26 0.02 0.01 -0.04 1.67 1.92 1n1xA1 ARG 33 HD2 0.03 0.08 0.17 -0.04 3.22 3.45 1n1xA1 ARG 33 HD3 -0.01 -0.12 0.12 -0.04 3.22 3.17 1n1xA1 LYS 34 H -0.01 0.23 0.07 -0.55 8.42 8.16 1n1xA1 LYS 34 HA 0.01 -0.09 0.37 -0.75 4.32 3.86 1n1xA1 LYS 34 HB2 -0.01 0.21 0.01 -0.04 1.87 2.04 1n1xA1 LYS 34 HB3 0.01 -0.10 0.21 -0.04 1.79 1.87 1n1xA1 LYS 34 HG2 -0.00 0.01 -0.24 -0.04 1.46 1.18 1n1xA1 LYS 34 HG3 -0.00 -0.03 -0.08 -0.04 1.46 1.30 1n1xA1 LYS 34 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 1n1xA1 LYS 34 HD3 0.01 0.01 0.05 -0.04 1.68 1.70 1n1xA1 LYS 34 HE2 -0.00 0.07 -0.01 -0.04 2.99 3.01 1n1xA1 LYS 34 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1n1xA1 MET 35 H -0.01 0.69 0.06 -0.55 8.47 8.66 1n1xA1 MET 35 HA -0.01 0.16 0.90 -0.75 4.52 4.81 1n1xA1 MET 35 HB2 -0.07 0.11 0.01 -0.04 2.15 2.16 1n1xA1 MET 35 HB3 -0.06 -0.13 0.16 -0.04 2.03 1.96 1n1xA1 MET 35 HG2 -0.09 -0.07 0.03 -0.04 2.63 2.45 1n1xA1 MET 35 HG3 -0.09 0.18 -0.23 -0.04 2.56 2.38 1n1xA1 MET 35 HE3 -0.21 0.08 -0.10 -0.04 2.10 1.82 1n1xA1 THR 36 H 0.05 0.09 -0.27 -0.55 8.28 7.61 1n1xA1 THR 36 HA 0.17 0.25 0.89 -0.75 4.39 4.95 1n1xA1 THR 36 HB 0.18 -0.09 0.11 -0.04 4.32 4.48 1n1xA1 THR 36 HG23 0.20 0.02 -0.14 -0.04 1.22 1.26 1n1xA1 GLN 37 H 0.07 0.29 -0.19 -0.55 8.47 8.09 1n1xA1 GLN 37 HA 0.18 0.12 0.89 -0.75 4.36 4.81 1n1xA1 GLN 37 HB2 0.04 0.15 0.16 -0.04 2.15 2.46 1n1xA1 GLN 37 HB3 0.04 -0.01 -0.02 -0.04 2.02 2.00 1n1xA1 GLN 37 HG2 0.07 -0.01 0.04 -0.04 2.40 2.46 1n1xA1 GLN 37 HG3 0.06 -0.04 -0.08 -0.04 2.39 2.29 1n1xA1 GLN 37 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 1n1xA1 GLN 37 HE22 0.03 -0.00 -0.00 -0.04 7.69 7.67 1n1xA1 GLY 38 H 0.26 0.18 0.05 -0.55 8.43 8.37 1n1xA1 GLY 38 HA2 -0.11 -0.02 0.36 -0.51 4.01 3.73 1n1xA1 GLY 38 HA3 -0.11 0.18 0.68 -0.51 4.01 4.25 1n1xA1 LYS 39 H -0.20 0.43 -0.79 -0.55 8.42 7.31 1n1xA1 LYS 39 HA -0.88 0.02 0.29 -0.75 4.32 2.99 1n1xA1 LYS 39 HB2 -0.17 -0.04 0.06 -0.04 1.87 1.68 1n1xA1 LYS 39 HB3 -0.25 0.09 -0.28 -0.04 1.79 1.31 1n1xA1 LYS 39 HG2 -0.09 0.00 -0.30 -0.04 1.46 1.04 1n1xA1 LYS 39 HG3 -0.04 0.08 -0.78 -0.04 1.46 0.67 1n1xA1 LYS 39 HD2 -0.06 -0.03 -0.13 -0.04 1.69 1.43 1n1xA1 LYS 39 HD3 -0.03 -0.01 -0.14 -0.04 1.68 1.46 1n1xA1 LYS 39 HE2 -0.04 0.08 -0.07 -0.04 2.99 2.92 1n1xA1 LYS 39 HE3 -0.05 -0.03 -0.04 -0.04 2.99 2.82 1n1xA1 CYS 40 H 0.02 0.11 0.04 -0.55 8.50 8.11 1n1xA1 CYS 40 HA 0.19 0.17 0.72 -0.75 4.58 4.91 1n1xA1 CYS 40 HB2 0.05 0.00 0.05 -0.04 2.97 3.03 1n1xA1 CYS 40 HB3 0.08 0.09 -0.06 -0.04 2.97 3.04 1n1xA1 LYS 41 H 0.13 0.62 0.25 -0.55 8.42 8.87 1n1xA1 LYS 41 HA 0.04 0.02 0.47 -0.75 4.32 4.11 1n1xA1 LYS 41 HB2 0.01 0.10 0.19 -0.04 1.87 2.13 1n1xA1 LYS 41 HB3 0.03 -0.04 0.09 -0.04 1.79 1.83 1n1xA1 LYS 41 HG2 0.01 0.01 -0.12 -0.04 1.46 1.32 1n1xA1 LYS 41 HG3 0.02 -0.04 0.08 -0.04 1.46 1.47 1n1xA1 LYS 41 HD2 -0.05 -0.00 0.05 -0.04 1.69 1.64 1n1xA1 LYS 41 HD3 -0.11 -0.00 -0.01 -0.04 1.68 1.52 1n1xA1 LYS 41 HE2 -0.02 0.23 0.14 -0.04 2.99 3.29 1n1xA1 LYS 41 HE3 0.01 -0.06 0.06 -0.04 2.99 2.96 1n1xA1 PRO 42 HA 0.10 0.05 0.44 -0.51 4.44 4.52 1n1xA1 PRO 42 HB2 0.04 -0.01 0.03 -0.04 2.28 2.30 1n1xA1 PRO 42 HB3 0.03 0.02 0.12 -0.04 2.02 2.15 1n1xA1 PRO 42 HG2 0.04 0.01 0.13 -0.04 2.03 2.16 1n1xA1 PRO 42 HG3 0.03 0.02 0.11 -0.04 2.03 2.14 1n1xA1 PRO 42 HD2 0.04 0.07 0.24 -0.04 3.68 3.99 1n1xA1 PRO 42 HD3 0.03 0.21 0.29 -0.04 3.65 4.15 1n1xA1 VAL 43 H 0.06 0.23 -0.04 -0.55 8.24 7.94 1n1xA1 VAL 43 HA 0.10 0.35 0.95 -0.75 4.13 4.77 1n1xA1 VAL 43 HB 0.04 -0.05 0.03 -0.04 2.12 2.10 1n1xA1 VAL 43 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 1n1xA1 VAL 43 HG23 0.05 -0.03 -0.16 -0.04 0.95 0.77 1n1xA1 ASN 44 H -0.03 0.61 0.36 -0.55 8.53 8.92 1n1xA1 ASN 44 HA -0.13 0.11 0.71 -0.75 4.76 4.70 1n1xA1 ASN 44 HB2 -0.19 0.03 -0.25 -0.04 2.88 2.42 1n1xA1 ASN 44 HB3 -0.30 -0.06 -0.11 -0.04 2.79 2.28 1n1xA1 ASN 44 HD21 -1.34 0.68 0.00 -0.04 7.03 6.33 1n1xA1 ASN 44 HD22 -1.24 -0.18 -0.27 -0.04 7.74 6.00 1n1xA1 THR 45 H -0.39 0.24 0.16 -0.55 8.28 7.75 1n1xA1 THR 45 HA -0.23 0.30 1.16 -0.75 4.39 4.87 1n1xA1 THR 45 HB -1.50 -0.04 0.02 -0.04 4.32 2.76 1n1xA1 THR 45 HG23 -0.31 -0.00 -0.23 -0.04 1.22 0.63 1n1xA1 PHE 46 H -0.01 0.53 0.34 -0.55 8.34 8.65 1n1xA1 PHE 46 HA -0.18 0.31 0.82 -0.75 4.62 4.82 1n1xA1 PHE 46 HB2 0.02 -0.10 0.05 -0.04 3.15 3.07 1n1xA1 PHE 46 HB3 -0.07 -0.00 -0.16 -0.04 3.06 2.79 1n1xA1 PHE 46 HD2 0.02 -0.06 -0.31 -0.04 7.28 6.89 1n1xA1 PHE 46 HE2 -0.16 0.03 -0.21 -0.04 7.38 7.00 1n1xA1 PHE 46 HZ -0.20 0.08 -0.35 -0.04 7.32 6.81 1n1xA1 VAL 47 H -0.04 0.68 0.34 -0.55 8.24 8.67 1n1xA1 VAL 47 HA -0.20 0.16 0.98 -0.75 4.13 4.32 1n1xA1 VAL 47 HB 0.05 0.02 0.15 -0.04 2.12 2.30 1n1xA1 VAL 47 HG13 0.06 -0.08 -0.09 -0.04 0.97 0.83 1n1xA1 VAL 47 HG23 0.07 0.03 -0.18 -0.04 0.95 0.83 1n1xA1 HIS 48 H -0.14 0.81 0.28 -0.55 8.41 8.82 1n1xA1 HIS 48 HA 0.04 0.29 0.71 -0.75 4.63 4.91 1n1xA1 HIS 48 HB2 -0.01 -0.03 0.16 -0.04 3.26 3.35 1n1xA1 HIS 48 HB3 -0.01 -0.03 0.23 -0.04 3.20 3.35 1n1xA1 HIS 48 HD2 -0.05 -0.06 -0.43 -0.04 6.97 6.39 1n1xA1 HIS 48 HE1 -0.10 0.01 -0.18 -0.04 7.75 7.43 1n1xA1 GLU 49 H 0.06 0.21 -0.31 -0.55 8.60 8.02 1n1xA1 GLU 49 HA 0.06 0.17 0.88 -0.75 4.29 4.64 1n1xA1 GLU 49 HB2 0.06 0.06 -0.04 -0.04 2.09 2.12 1n1xA1 GLU 49 HB3 0.04 -0.07 0.12 -0.04 1.99 2.04 1n1xA1 GLU 49 HG2 0.04 -0.01 -0.11 -0.04 2.34 2.22 1n1xA1 GLU 49 HG3 0.03 0.06 -0.02 -0.04 2.34 2.38 1n1xA1 SER 50 H 0.04 0.12 0.15 -0.55 8.46 8.22 1n1xA1 SER 50 HA 0.05 0.15 0.47 -0.75 4.49 4.40 1n1xA1 SER 50 HB2 0.03 0.00 0.14 -0.04 3.95 4.08 1n1xA1 SER 50 HB3 0.03 0.13 0.14 -0.04 3.93 4.19 1n1xA1 LEU 51 H 0.05 0.21 0.20 -0.55 8.37 8.28 1n1xA1 LEU 51 HA 0.09 0.15 0.44 -0.75 4.35 4.28 1n1xA1 LEU 51 HB2 0.07 0.09 0.16 -0.04 1.64 1.92 1n1xA1 LEU 51 HB3 0.05 -0.03 0.15 -0.04 1.64 1.76 1n1xA1 LEU 51 HG 0.05 -0.02 -0.15 -0.04 1.64 1.48 1n1xA1 LEU 51 HD13 0.12 0.01 0.06 -0.04 0.93 1.08 1n1xA1 LEU 51 HD23 0.05 0.02 0.01 -0.04 0.89 0.93 1n1xA1 ALA 52 H 0.03 0.07 -0.13 -0.55 8.40 7.82 1n1xA1 ALA 52 HA 0.01 0.12 0.40 -0.75 4.34 4.12 1n1xA1 ALA 52 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1n1xA1 ASP 53 H 0.03 0.03 -0.30 -0.55 8.40 7.61 1n1xA1 ASP 53 HA 0.01 0.10 0.40 -0.75 4.63 4.38 1n1xA1 ASP 53 HB2 0.03 -0.02 0.08 -0.04 2.71 2.76 1n1xA1 ASP 53 HB3 0.02 0.05 -0.03 -0.04 2.70 2.70 1n1xA1 VAL 54 H 0.05 0.40 -0.31 -0.55 8.24 7.83 1n1xA1 VAL 54 HA 0.05 0.05 0.49 -0.75 4.13 3.97 1n1xA1 VAL 54 HB 0.12 0.07 0.12 -0.04 2.12 2.38 1n1xA1 VAL 54 HG13 0.21 0.00 -0.14 -0.04 0.97 1.00 1n1xA1 VAL 54 HG23 0.12 0.01 -0.10 -0.04 0.95 0.93 1n1xA1 LYS 55 H 0.01 0.68 0.01 -0.55 8.42 8.56 1n1xA1 LYS 55 HA -0.08 0.03 0.41 -0.75 4.32 3.93 1n1xA1 LYS 55 HB2 -0.02 0.04 0.12 -0.04 1.87 1.98 1n1xA1 LYS 55 HB3 -0.04 0.02 0.04 -0.04 1.79 1.76 1n1xA1 LYS 55 HG2 -0.04 -0.01 0.07 -0.04 1.46 1.43 1n1xA1 LYS 55 HG3 0.01 0.14 0.06 -0.04 1.46 1.64 1n1xA1 LYS 55 HD2 0.00 -0.08 -0.10 -0.04 1.69 1.48 1n1xA1 LYS 55 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.62 1n1xA1 LYS 55 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 1n1xA1 LYS 55 HE3 0.03 -0.04 -0.04 -0.04 2.99 2.90 1n1xA1 ALA 56 H -0.02 0.36 -0.49 -0.55 8.40 7.70 1n1xA1 ALA 56 HA -0.05 0.05 0.31 -0.75 4.34 3.89 1n1xA1 ALA 56 HB3 -0.02 0.05 0.05 -0.04 1.41 1.45 1n1xA1 VAL 57 H -0.04 0.48 -0.58 -0.55 8.24 7.56 1n1xA1 VAL 57 HA -0.01 -0.02 0.36 -0.75 4.13 3.70 1n1xA1 VAL 57 HB -0.03 0.16 0.01 -0.04 2.12 2.22 1n1xA1 VAL 57 HG13 0.04 -0.02 -0.35 -0.04 0.97 0.60 1n1xA1 VAL 57 HG23 0.02 -0.01 0.07 -0.04 0.95 0.99 1n1xA1 CYS 58 H -0.14 0.44 -0.40 -0.55 8.50 7.86 1n1xA1 CYS 58 HA -0.59 0.02 0.18 -0.75 4.58 3.44 1n1xA1 CYS 58 HB2 -0.19 0.25 0.03 -0.04 2.97 3.01 1n1xA1 CYS 58 HB3 -0.31 -0.06 -0.07 -0.04 2.97 2.49 1n1xA1 SER 59 H -0.17 0.37 -0.78 -0.55 8.46 7.33 1n1xA1 SER 59 HA -0.22 0.19 0.84 -0.75 4.49 4.54 1n1xA1 SER 59 HB2 -0.07 -0.05 0.16 -0.04 3.95 3.95 1n1xA1 SER 59 HB3 -0.12 -0.03 -0.08 -0.04 3.93 3.66 1n1xA1 GLN 60 H -0.09 0.52 -0.26 -0.55 8.47 8.09 1n1xA1 GLN 60 HA 0.03 0.13 0.86 -0.75 4.36 4.62 1n1xA1 GLN 60 HB2 0.04 0.15 0.19 -0.04 2.15 2.49 1n1xA1 GLN 60 HB3 0.05 -0.13 0.28 -0.04 2.02 2.18 1n1xA1 GLN 60 HG2 0.02 -0.03 0.03 -0.04 2.40 2.37 1n1xA1 GLN 60 HG3 -0.01 0.17 -0.19 -0.04 2.39 2.32 1n1xA1 GLN 60 HE21 0.00 -0.03 -0.11 -0.04 6.97 6.80 1n1xA1 GLN 60 HE22 -0.01 0.07 -0.15 -0.04 7.69 7.57 1n1xA1 LYS 61 H 0.08 0.25 0.17 -0.55 8.42 8.37 1n1xA1 LYS 61 HA 0.07 0.05 0.46 -0.75 4.32 4.15 1n1xA1 LYS 61 HB2 0.04 -0.04 0.10 -0.04 1.87 1.92 1n1xA1 LYS 61 HB3 0.04 0.03 0.16 -0.04 1.79 1.97 1n1xA1 LYS 61 HG2 -0.01 0.17 -0.29 -0.04 1.46 1.29 1n1xA1 LYS 61 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 1n1xA1 LYS 61 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1n1xA1 LYS 61 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 1n1xA1 LYS 61 HE2 -0.05 -0.05 -0.06 -0.04 2.99 2.78 1n1xA1 LYS 61 HE3 -0.04 0.02 -0.14 -0.04 2.99 2.80 1n1xA1 LYS 62 H 0.04 0.08 0.22 -0.55 8.42 8.21 1n1xA1 LYS 62 HA -0.40 0.24 0.69 -0.75 4.32 4.10 1n1xA1 LYS 62 HB2 -0.02 -0.01 0.16 -0.04 1.87 1.95 1n1xA1 LYS 62 HB3 -0.10 -0.10 0.09 -0.04 1.79 1.64 1n1xA1 LYS 62 HG2 -0.32 0.06 0.11 -0.04 1.46 1.28 1n1xA1 LYS 62 HG3 -0.88 0.08 0.10 -0.04 1.46 0.71 1n1xA1 LYS 62 HD2 -0.02 -0.06 0.04 -0.04 1.69 1.61 1n1xA1 LYS 62 HD3 -0.09 -0.10 0.03 -0.04 1.68 1.48 1n1xA1 LYS 62 HE2 -0.24 0.24 0.19 -0.04 2.99 3.14 1n1xA1 LYS 62 HE3 0.04 -0.07 0.02 -0.04 2.99 2.94 1n1xA1 VAL 63 H -0.28 0.76 0.28 -0.55 8.24 8.44 1n1xA1 VAL 63 HA -0.09 0.08 0.61 -0.75 4.13 3.98 1n1xA1 VAL 63 HB -0.07 -0.04 0.00 -0.04 2.12 1.98 1n1xA1 VAL 63 HG13 -0.06 0.01 -0.38 -0.04 0.97 0.51 1n1xA1 VAL 63 HG23 -0.09 -0.00 -0.42 -0.04 0.95 0.39 1n1xA1 THR 64 H -0.07 0.10 0.08 -0.55 8.28 7.85 1n1xA1 THR 64 HA -0.08 0.14 0.67 -0.75 4.39 4.36 1n1xA1 THR 64 HB -0.04 0.00 -0.05 -0.04 4.32 4.19 1n1xA1 THR 64 HG23 -0.04 0.01 -0.06 -0.04 1.22 1.09 1n1xA1 CYS 65 H -0.05 0.73 0.20 -0.55 8.50 8.83 1n1xA1 CYS 65 HA -0.03 0.12 0.37 -0.75 4.58 4.29 1n1xA1 CYS 65 HB2 -0.03 -0.17 0.01 -0.04 2.97 2.74 1n1xA1 CYS 65 HB3 -0.01 -0.06 0.02 -0.04 2.97 2.88 1n1xA1 LYS 66 H 0.01 0.17 0.09 -0.55 8.42 8.14 1n1xA1 LYS 66 HA -0.00 0.13 0.36 -0.75 4.32 4.05 1n1xA1 LYS 66 HB2 0.05 0.00 0.11 -0.04 1.87 1.98 1n1xA1 LYS 66 HB3 0.02 0.00 0.01 -0.04 1.79 1.78 1n1xA1 LYS 66 HG2 0.01 0.00 0.02 -0.04 1.46 1.45 1n1xA1 LYS 66 HG3 0.04 0.00 0.06 -0.04 1.46 1.52 1n1xA1 LYS 66 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 1n1xA1 LYS 66 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1n1xA1 LYS 66 HE2 0.01 0.06 -0.01 -0.04 2.99 3.02 1n1xA1 LYS 66 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 1n1xA1 ASN 67 H -0.01 -0.00 -0.23 -0.55 8.53 7.73 1n1xA1 ASN 67 HA -0.01 0.24 0.65 -0.75 4.76 4.88 1n1xA1 ASN 67 HB2 -0.03 0.06 0.13 -0.04 2.88 2.99 1n1xA1 ASN 67 HB3 -0.04 0.02 0.04 -0.04 2.79 2.77 1n1xA1 ASN 67 HD21 -0.07 -0.02 -0.04 -0.04 7.03 6.85 1n1xA1 ASN 67 HD22 -0.08 0.07 -0.01 -0.04 7.74 7.67 1n1xA1 GLY 68 H -0.02 0.50 -0.55 -0.55 8.43 7.81 1n1xA1 GLY 68 HA2 -0.02 0.07 0.26 -0.51 4.01 3.81 1n1xA1 GLY 68 HA3 -0.02 0.17 0.68 -0.51 4.01 4.32 1n1xA1 GLN 69 H -0.03 -0.03 -0.31 -0.55 8.47 7.56 1n1xA1 GLN 69 HA -0.03 0.14 0.47 -0.75 4.36 4.19 1n1xA1 GLN 69 HB2 -0.04 -0.07 0.02 -0.04 2.15 2.01 1n1xA1 GLN 69 HB3 -0.03 -0.11 0.04 -0.04 2.02 1.88 1n1xA1 GLN 69 HG2 -0.04 0.04 -0.05 -0.04 2.40 2.31 1n1xA1 GLN 69 HG3 -0.03 0.03 -0.00 -0.04 2.39 2.34 1n1xA1 GLN 69 HE21 -0.02 0.03 -0.06 -0.04 6.97 6.88 1n1xA1 GLN 69 HE22 -0.02 0.05 -0.12 -0.04 7.69 7.55 1n1xA1 THR 70 H -0.04 0.15 0.16 -0.55 8.28 8.01 1n1xA1 THR 70 HA -0.08 0.24 1.12 -0.75 4.39 4.92 1n1xA1 THR 70 HB -0.08 0.00 0.17 -0.04 4.32 4.37 1n1xA1 THR 70 HG23 -0.05 0.00 -0.09 -0.04 1.22 1.05 1n1xA1 ASN 71 H -0.05 -0.01 -0.09 -0.55 8.53 7.83 1n1xA1 ASN 71 HA -0.08 0.28 0.80 -0.75 4.76 5.00 1n1xA1 ASN 71 HB2 0.08 0.19 0.31 -0.04 2.88 3.42 1n1xA1 ASN 71 HB3 0.01 -0.04 0.13 -0.04 2.79 2.85 1n1xA1 ASN 71 HD21 0.01 -0.08 -0.05 -0.04 7.03 6.88 1n1xA1 ASN 71 HD22 0.04 0.58 0.16 -0.04 7.74 8.48 1n1xA1 CYS 72 H -0.23 0.28 -0.54 -0.55 8.50 7.45 1n1xA1 CYS 72 HA -0.04 0.26 1.07 -0.75 4.58 5.12 1n1xA1 CYS 72 HB2 -0.12 0.13 -0.35 -0.04 2.97 2.59 1n1xA1 CYS 72 HB3 -0.09 0.00 -0.28 -0.04 2.97 2.56 1n1xA1 TYR 73 H 0.04 0.54 0.28 -0.55 8.29 8.60 1n1xA1 TYR 73 HA -0.03 0.32 0.84 -0.75 4.56 4.93 1n1xA1 TYR 73 HB2 -0.05 -0.14 -0.22 -0.04 3.06 2.61 1n1xA1 TYR 73 HB3 -0.03 0.13 -0.22 -0.04 2.98 2.82 1n1xA1 TYR 73 HD2 -0.03 0.02 -0.43 -0.04 7.15 6.68 1n1xA1 TYR 73 HE2 -0.02 -0.03 -0.12 -0.04 6.85 6.63 1n1xA1 GLN 74 H 0.06 0.77 0.25 -0.55 8.47 9.00 1n1xA1 GLN 74 HA 0.02 0.26 0.99 -0.75 4.36 4.87 1n1xA1 GLN 74 HB2 -0.02 -0.06 -0.09 -0.04 2.15 1.94 1n1xA1 GLN 74 HB3 0.01 0.02 0.06 -0.04 2.02 2.06 1n1xA1 GLN 74 HG2 0.04 0.21 -0.18 -0.04 2.40 2.43 1n1xA1 GLN 74 HG3 0.03 -0.05 -0.10 -0.04 2.39 2.22 1n1xA1 GLN 74 HE21 -0.13 -0.04 -0.07 -0.04 6.97 6.69 1n1xA1 GLN 74 HE22 -0.13 0.08 -0.09 -0.04 7.69 7.51 1n1xA1 SER 75 H 0.08 0.50 0.33 -0.55 8.46 8.82 1n1xA1 SER 75 HA 0.06 0.01 0.49 -0.75 4.49 4.30 1n1xA1 SER 75 HB2 0.02 -0.02 0.14 -0.04 3.95 4.05 1n1xA1 SER 75 HB3 0.04 -0.01 0.20 -0.04 3.93 4.13 1n1xA1 LYS 76 H 0.06 0.10 0.22 -0.55 8.42 8.25 1n1xA1 LYS 76 HA 0.12 0.12 0.57 -0.75 4.32 4.38 1n1xA1 LYS 76 HB2 0.06 0.00 0.14 -0.04 1.87 2.02 1n1xA1 LYS 76 HB3 0.05 0.00 0.19 -0.04 1.79 1.98 1n1xA1 LYS 76 HG2 0.03 -0.06 0.06 -0.04 1.46 1.46 1n1xA1 LYS 76 HG3 0.04 0.00 -0.20 -0.04 1.46 1.26 1n1xA1 LYS 76 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 1n1xA1 LYS 76 HD3 0.02 0.03 0.03 -0.04 1.68 1.73 1n1xA1 LYS 76 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1n1xA1 LYS 76 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1n1xA1 SER 77 H 0.01 0.04 -0.13 -0.55 8.46 7.83 1n1xA1 SER 77 HA -0.03 0.21 0.91 -0.75 4.49 4.83 1n1xA1 SER 77 HB2 -0.06 0.04 -0.07 -0.04 3.95 3.82 1n1xA1 SER 77 HB3 -0.06 -0.00 0.08 -0.04 3.93 3.90 1n1xA1 THR 78 H -0.27 0.09 0.06 -0.55 8.28 7.61 1n1xA1 THR 78 HA -0.53 0.07 0.03 -0.75 4.39 3.20 1n1xA1 THR 78 HB -0.09 0.01 -0.28 -0.04 4.32 3.92 1n1xA1 THR 78 HG23 -0.05 0.00 -0.09 -0.04 1.22 1.04 1n1xA1 MET 79 H -0.07 0.77 0.27 -0.55 8.47 8.90 1n1xA1 MET 79 HA -0.02 0.12 0.72 -0.75 4.52 4.58 1n1xA1 MET 79 HB2 0.02 0.05 -0.02 -0.04 2.15 2.17 1n1xA1 MET 79 HB3 0.02 -0.05 0.01 -0.04 2.03 1.97 1n1xA1 MET 79 HG2 -0.01 0.03 -0.11 -0.04 2.63 2.49 1n1xA1 MET 79 HG3 -0.03 0.09 -0.27 -0.04 2.56 2.30 1n1xA1 MET 79 HE3 0.02 -0.01 -0.12 -0.04 2.10 1.95 1n1xA1 ARG 80 H 0.03 0.12 0.10 -0.55 8.46 8.16 1n1xA1 ARG 80 HA 0.05 0.18 0.76 -0.75 4.34 4.57 1n1xA1 ARG 80 HB2 0.09 -0.04 0.18 -0.04 1.90 2.09 1n1xA1 ARG 80 HB3 0.11 0.09 0.06 -0.04 1.80 2.02 1n1xA1 ARG 80 HG2 0.02 0.05 0.01 -0.04 1.67 1.71 1n1xA1 ARG 80 HG3 0.02 -0.09 -0.02 -0.04 1.67 1.55 1n1xA1 ARG 80 HD2 0.00 0.05 0.03 -0.04 3.22 3.26 1n1xA1 ARG 80 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1n1xA1 ILE 81 H 0.06 0.67 0.48 -0.55 8.25 8.90 1n1xA1 ILE 81 HA -0.14 0.18 0.96 -0.75 4.18 4.43 1n1xA1 ILE 81 HB -0.06 0.14 0.08 -0.04 1.89 2.01 1n1xA1 ILE 81 HG12 0.04 0.00 -0.08 -0.04 1.49 1.41 1n1xA1 ILE 81 HG13 0.03 -0.02 -0.34 -0.04 1.21 0.84 1n1xA1 ILE 81 HG23 0.04 -0.00 -0.33 -0.04 0.93 0.60 1n1xA1 ILE 81 HD13 0.07 -0.01 -0.18 -0.04 0.88 0.72 1n1xA1 THR 82 H -0.03 0.58 0.29 -0.55 8.28 8.57 1n1xA1 THR 82 HA 0.06 0.24 0.96 -0.75 4.39 4.91 1n1xA1 THR 82 HB 0.24 -0.02 0.06 -0.04 4.32 4.56 1n1xA1 THR 82 HG23 0.10 -0.01 -0.28 -0.04 1.22 0.98 1n1xA1 ASP 83 H 0.05 0.70 0.30 -0.55 8.40 8.91 1n1xA1 ASP 83 HA -0.01 0.19 0.96 -0.75 4.63 5.02 1n1xA1 ASP 83 HB2 0.04 -0.01 0.14 -0.04 2.71 2.85 1n1xA1 ASP 83 HB3 0.03 0.03 -0.04 -0.04 2.70 2.68 1n1xA1 CYS 84 H 0.02 0.80 0.38 -0.55 8.50 9.15 1n1xA1 CYS 84 HA 0.14 0.23 0.89 -0.75 4.58 5.08 1n1xA1 CYS 84 HB2 -0.06 0.04 0.10 -0.04 2.97 3.01 1n1xA1 CYS 84 HB3 -0.11 -0.03 -0.12 -0.04 2.97 2.67 1n1xA1 ARG 85 H 0.20 0.46 0.28 -0.55 8.46 8.84 1n1xA1 ARG 85 HA 0.16 0.30 1.12 -0.75 4.34 5.16 1n1xA1 ARG 85 HB2 0.08 0.00 0.10 -0.04 1.90 2.04 1n1xA1 ARG 85 HB3 0.07 0.00 0.06 -0.04 1.80 1.88 1n1xA1 ARG 85 HG2 0.06 0.04 -0.03 -0.04 1.67 1.70 1n1xA1 ARG 85 HG3 0.07 0.00 -0.41 -0.04 1.67 1.30 1n1xA1 ARG 85 HD2 0.05 -0.03 -0.07 -0.04 3.22 3.13 1n1xA1 ARG 85 HD3 0.04 0.02 -0.03 -0.04 3.22 3.21 1n1xA1 GLU 86 H 0.10 0.71 0.34 -0.55 8.60 9.20 1n1xA1 GLU 86 HA -0.49 0.14 0.61 -0.75 4.29 3.80 1n1xA1 GLU 86 HB2 -0.03 0.11 0.27 -0.04 2.09 2.40 1n1xA1 GLU 86 HB3 -0.08 0.01 0.03 -0.04 1.99 1.90 1n1xA1 GLU 86 HG2 -0.31 -0.03 0.16 -0.04 2.34 2.11 1n1xA1 GLU 86 HG3 -0.47 0.00 -0.01 -0.04 2.34 1.82 1n1xA1 THR 87 H -0.18 0.48 0.32 -0.55 8.28 8.35 1n1xA1 THR 87 HA -0.02 0.16 0.67 -0.75 4.39 4.45 1n1xA1 THR 87 HB -0.02 -0.07 0.12 -0.04 4.32 4.30 1n1xA1 THR 87 HG23 -0.01 0.03 -0.21 -0.04 1.22 0.99 1n1xA1 GLY 88 H -0.02 0.12 0.15 -0.55 8.43 8.14 1n1xA1 GLY 88 HA2 -0.02 0.14 0.42 -0.51 4.01 4.05 1n1xA1 GLY 88 HA3 -0.01 0.01 0.34 -0.51 4.01 3.83 1n1xA1 SER 89 H -0.03 -0.04 -0.23 -0.55 8.46 7.63 1n1xA1 SER 89 HA -0.02 0.16 0.46 -0.75 4.49 4.34 1n1xA1 SER 89 HB2 -0.02 0.00 0.04 -0.04 3.95 3.93 1n1xA1 SER 89 HB3 -0.01 0.00 0.03 -0.04 3.93 3.90 1n1xA1 SER 90 H -0.06 0.14 -0.47 -0.55 8.46 7.53 1n1xA1 SER 90 HA -0.07 0.11 0.41 -0.75 4.49 4.18 1n1xA1 SER 90 HB2 -0.18 -0.03 0.27 -0.04 3.95 3.96 1n1xA1 SER 90 HB3 -0.11 0.18 0.09 -0.04 3.93 4.06 1n1xA1 LYS 91 H -0.03 0.53 0.02 -0.55 8.42 8.39 1n1xA1 LYS 91 HA 0.02 0.03 0.61 -0.75 4.32 4.23 1n1xA1 LYS 91 HB2 -0.00 0.16 -0.28 -0.04 1.87 1.70 1n1xA1 LYS 91 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.78 1n1xA1 LYS 91 HG2 0.03 0.14 -0.17 -0.04 1.46 1.41 1n1xA1 LYS 91 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 1n1xA1 LYS 91 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 1n1xA1 LYS 91 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1n1xA1 LYS 91 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 1n1xA1 LYS 91 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1n1xA1 TYR 92 H 0.15 0.13 0.03 -0.55 8.29 8.04 1n1xA1 TYR 92 HA -0.01 -0.06 0.22 -0.75 4.56 3.97 1n1xA1 TYR 92 HB2 -0.00 -0.09 0.07 -0.04 3.06 3.00 1n1xA1 TYR 92 HB3 -0.00 0.05 0.03 -0.04 2.98 3.02 1n1xA1 TYR 92 HD2 0.01 -0.02 -0.26 -0.04 7.15 6.83 1n1xA1 TYR 92 HE2 0.01 0.23 -0.14 -0.04 6.85 6.91 1n1xA1 PRO 93 HA -1.43 0.01 0.27 -0.51 4.44 2.78 1n1xA1 PRO 93 HB2 -0.46 0.04 0.18 -0.04 2.28 1.99 1n1xA1 PRO 93 HB3 -1.01 0.01 0.09 -0.04 2.02 1.07 1n1xA1 PRO 93 HG2 -0.20 0.04 -0.07 -0.04 2.03 1.76 1n1xA1 PRO 93 HG3 -0.20 0.01 0.06 -0.04 2.03 1.86 1n1xA1 PRO 93 HD2 -0.12 0.13 0.18 -0.04 3.68 3.82 1n1xA1 PRO 93 HD3 -0.13 0.09 0.29 -0.04 3.65 3.87 1n1xA1 ASN 94 H -0.11 0.67 0.06 -0.55 8.53 8.60 1n1xA1 ASN 94 HA -0.07 0.16 0.84 -0.75 4.76 4.93 1n1xA1 ASN 94 HB2 -0.05 0.16 0.20 -0.04 2.88 3.16 1n1xA1 ASN 94 HB3 -0.04 -0.03 0.11 -0.04 2.79 2.80 1n1xA1 ASN 94 HD21 -0.05 -0.04 -0.04 -0.04 7.03 6.86 1n1xA1 ASN 94 HD22 -0.05 0.08 -0.01 -0.04 7.74 7.72 1n1xA1 CYS 95 H -0.01 0.24 -0.24 -0.55 8.50 7.93 1n1xA1 CYS 95 HA -0.06 -0.04 0.37 -0.75 4.58 4.10 1n1xA1 CYS 95 HB2 0.15 0.07 -0.04 -0.04 2.97 3.11 1n1xA1 CYS 95 HB3 0.01 0.03 -0.04 -0.04 2.97 2.92 1n1xA1 ALA 96 H -0.35 0.23 0.17 -0.55 8.40 7.90 1n1xA1 ALA 96 HA -0.03 0.15 0.69 -0.75 4.34 4.40 1n1xA1 ALA 96 HB3 -0.07 0.01 -0.11 -0.04 1.41 1.20 1n1xA1 TYR 97 H 0.11 0.22 0.11 -0.55 8.29 8.17 1n1xA1 TYR 97 HA 0.03 0.30 1.01 -0.75 4.56 5.15 1n1xA1 TYR 97 HB2 0.04 -0.12 -0.28 -0.04 3.06 2.66 1n1xA1 TYR 97 HB3 0.05 0.04 -0.27 -0.04 2.98 2.76 1n1xA1 TYR 97 HD2 0.03 -0.05 -0.53 -0.04 7.15 6.55 1n1xA1 TYR 97 HE2 0.02 0.13 -0.24 -0.04 6.85 6.72 1n1xA1 LYS 98 H 0.14 0.86 0.32 -0.55 8.42 9.19 1n1xA1 LYS 98 HA 0.08 0.07 0.72 -0.75 4.32 4.44 1n1xA1 LYS 98 HB2 0.05 -0.04 0.06 -0.04 1.87 1.90 1n1xA1 LYS 98 HB3 0.07 0.03 0.16 -0.04 1.79 2.02 1n1xA1 LYS 98 HG2 0.06 0.09 -0.18 -0.04 1.46 1.38 1n1xA1 LYS 98 HG3 0.04 -0.03 0.03 -0.04 1.46 1.46 1n1xA1 LYS 98 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.65 1n1xA1 LYS 98 HD3 0.05 0.00 -0.07 -0.04 1.68 1.61 1n1xA1 LYS 98 HE2 0.03 0.02 -0.07 -0.04 2.99 2.94 1n1xA1 LYS 98 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 1n1xA1 THR 99 H 0.09 0.19 0.23 -0.55 8.28 8.24 1n1xA1 THR 99 HA 0.13 0.22 0.81 -0.75 4.39 4.80 1n1xA1 THR 99 HB 0.08 0.00 0.21 -0.04 4.32 4.58 1n1xA1 THR 99 HG23 0.09 0.02 -0.18 -0.04 1.22 1.12 1n1xA1 THR 100 H 0.08 0.63 0.25 -0.55 8.28 8.69 1n1xA1 THR 100 HA 0.03 0.15 0.95 -0.75 4.39 4.76 1n1xA1 THR 100 HB 0.05 -0.05 0.13 -0.04 4.32 4.40 1n1xA1 THR 100 HG23 0.03 0.02 -0.10 -0.04 1.22 1.12 1n1xA1 GLN 101 H 0.01 0.15 0.13 -0.55 8.47 8.20 1n1xA1 GLN 101 HA 0.02 0.23 0.90 -0.75 4.36 4.75 1n1xA1 GLN 101 HB2 -0.02 -0.05 0.14 -0.04 2.15 2.18 1n1xA1 GLN 101 HB3 -0.02 0.03 0.03 -0.04 2.02 2.02 1n1xA1 GLN 101 HG2 -0.10 0.05 -0.06 -0.04 2.40 2.25 1n1xA1 GLN 101 HG3 -0.07 -0.07 -0.09 -0.04 2.39 2.12 1n1xA1 GLN 101 HE21 -0.14 0.02 -0.05 -0.04 6.97 6.76 1n1xA1 GLN 101 HE22 -0.24 -0.00 -0.18 -0.04 7.69 7.22 1n1xA1 VAL 102 H 0.03 0.77 0.44 -0.55 8.24 8.94 1n1xA1 VAL 102 HA 0.02 0.12 0.61 -0.75 4.13 4.12 1n1xA1 VAL 102 HB 0.03 -0.04 -0.01 -0.04 2.12 2.06 1n1xA1 VAL 102 HG13 0.03 0.00 -0.23 -0.04 0.97 0.74 1n1xA1 VAL 102 HG23 0.04 -0.00 -0.22 -0.04 0.95 0.72 1n1xA1 GLU 103 H 0.02 0.25 0.10 -0.55 8.60 8.42 1n1xA1 GLU 103 HA 0.02 0.35 0.91 -0.75 4.29 4.81 1n1xA1 GLU 103 HB2 0.01 -0.02 0.14 -0.04 2.09 2.18 1n1xA1 GLU 103 HB3 -0.00 -0.02 -0.03 -0.04 1.99 1.90 1n1xA1 GLU 103 HG2 0.01 0.04 -0.08 -0.04 2.34 2.28 1n1xA1 GLU 103 HG3 0.01 -0.03 -0.23 -0.04 2.34 2.05 1n1xA1 LYS 104 H 0.02 0.50 0.26 -0.55 8.42 8.65 1n1xA1 LYS 104 HA 0.06 0.15 0.74 -0.75 4.32 4.52 1n1xA1 LYS 104 HB2 0.08 0.00 -0.10 -0.04 1.87 1.81 1n1xA1 LYS 104 HB3 0.09 0.00 0.11 -0.04 1.79 1.96 1n1xA1 LYS 104 HG2 0.06 0.00 -0.13 -0.04 1.46 1.34 1n1xA1 LYS 104 HG3 0.05 0.00 -0.60 -0.04 1.46 0.87 1n1xA1 LYS 104 HD2 0.05 0.00 -0.16 -0.04 1.69 1.54 1n1xA1 LYS 104 HD3 0.07 0.00 -0.16 -0.04 1.68 1.55 1n1xA1 LYS 104 HE2 0.06 0.04 -0.18 -0.04 2.99 2.86 1n1xA1 LYS 104 HE3 0.07 -0.04 -0.27 -0.04 2.99 2.71 1n1xA1 HIS 105 H 0.23 0.58 0.17 -0.55 8.41 8.84 1n1xA1 HIS 105 HA 0.03 0.18 0.62 -0.75 4.63 4.70 1n1xA1 HIS 105 HB2 0.01 -0.06 0.05 -0.04 3.26 3.21 1n1xA1 HIS 105 HB3 0.00 0.06 0.01 -0.04 3.20 3.23 1n1xA1 HIS 105 HD2 0.01 0.00 -0.03 -0.04 6.97 6.91 1n1xA1 HIS 105 HE1 0.01 0.39 -0.34 -0.04 7.75 7.77 1n1xA1 ILE 106 H 0.07 0.16 0.26 -0.55 8.25 8.19 1n1xA1 ILE 106 HA -0.01 0.28 1.08 -0.75 4.18 4.78 1n1xA1 ILE 106 HB -0.11 0.06 0.05 -0.04 1.89 1.84 1n1xA1 ILE 106 HG12 0.05 -0.06 0.10 -0.04 1.49 1.55 1n1xA1 ILE 106 HG13 -0.00 0.01 -0.19 -0.04 1.21 0.99 1n1xA1 ILE 106 HG23 0.22 0.01 -0.15 -0.04 0.93 0.97 1n1xA1 ILE 106 HD13 0.16 0.01 -0.06 -0.04 0.88 0.94 1n1xA1 ILE 107 H -0.38 0.72 0.33 -0.55 8.25 8.36 1n1xA1 ILE 107 HA -0.08 0.44 1.00 -0.75 4.18 4.79 1n1xA1 ILE 107 HB -0.16 -0.11 -0.00 -0.04 1.89 1.58 1n1xA1 ILE 107 HG12 -0.04 0.05 -0.22 -0.04 1.49 1.24 1n1xA1 ILE 107 HG13 -0.05 -0.09 -0.55 -0.04 1.21 0.48 1n1xA1 ILE 107 HG23 -0.08 0.01 -0.33 -0.04 0.93 0.48 1n1xA1 ILE 107 HD13 -0.05 0.00 -0.25 -0.04 0.88 0.55 1n1xA1 VAL 108 H -0.05 0.66 0.30 -0.55 8.24 8.60 1n1xA1 VAL 108 HA -0.17 0.05 1.17 -0.75 4.13 4.43 1n1xA1 VAL 108 HB -0.13 0.06 0.13 -0.04 2.12 2.14 1n1xA1 VAL 108 HG13 -0.03 -0.03 -0.16 -0.04 0.97 0.71 1n1xA1 VAL 108 HG23 -0.05 0.02 -0.16 -0.04 0.95 0.72 1n1xA1 ALA 109 H 0.07 0.52 0.35 -0.55 8.40 8.79 1n1xA1 ALA 109 HA 0.05 0.24 0.79 -0.75 4.34 4.67 1n1xA1 ALA 109 HB3 0.10 -0.03 -0.02 -0.04 1.41 1.42 1n1xA1 CYS 110 H 0.12 0.70 0.33 -0.55 8.50 9.09 1n1xA1 CYS 110 HA -0.04 0.22 0.98 -0.75 4.58 4.98 1n1xA1 CYS 110 HB2 0.12 0.06 0.00 -0.04 2.97 3.12 1n1xA1 CYS 110 HB3 -0.07 -0.01 -0.21 -0.04 2.97 2.64 1n1xA1 GLY 111 H -0.03 0.69 0.35 -0.55 8.43 8.89 1n1xA1 GLY 111 HA2 0.01 0.13 0.64 -0.51 4.01 4.29 1n1xA1 GLY 111 HA3 0.01 -0.03 0.32 -0.51 4.01 3.79 1n1xA1 GLY 112 H 0.00 0.08 0.12 -0.55 8.43 8.09 1n1xA1 GLY 112 HA2 -0.00 -0.01 0.32 -0.51 4.01 3.81 1n1xA1 GLY 112 HA3 -0.01 0.17 0.60 -0.51 4.01 4.27 1n1xA1 LYS 113 H -0.00 0.21 0.03 -0.55 8.42 8.10 1n1xA1 LYS 113 HA -0.01 0.07 0.66 -0.75 4.32 4.28 1n1xA1 LYS 113 HB2 -0.00 -0.03 0.13 -0.04 1.87 1.92 1n1xA1 LYS 113 HB3 -0.01 0.03 0.01 -0.04 1.79 1.78 1n1xA1 LYS 113 HG2 -0.00 -0.03 -0.10 -0.04 1.46 1.29 1n1xA1 LYS 113 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.40 1n1xA1 LYS 113 HD2 -0.01 0.08 0.17 -0.04 1.69 1.90 1n1xA1 LYS 113 HD3 -0.00 -0.05 -0.40 -0.04 1.68 1.18 1n1xA1 LYS 113 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1n1xA1 LYS 113 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1n1xA1 PRO 114 HA -0.02 0.03 0.29 -0.51 4.44 4.23 1n1xA1 PRO 114 HB2 -0.03 0.14 -0.13 -0.04 2.28 2.21 1n1xA1 PRO 114 HB3 -0.02 0.00 0.05 -0.04 2.02 2.01 1n1xA1 PRO 114 HG2 -0.02 0.02 -0.09 -0.04 2.03 1.91 1n1xA1 PRO 114 HG3 -0.01 0.01 0.02 -0.04 2.03 2.00 1n1xA1 PRO 114 HD2 -0.01 0.12 0.33 -0.04 3.68 4.08 1n1xA1 PRO 114 HD3 -0.01 0.07 0.22 -0.04 3.65 3.88 1n1xA1 SER 115 H -0.04 0.06 0.04 -0.55 8.46 7.97 1n1xA1 SER 115 HA -0.04 0.16 0.13 -0.75 4.49 3.99 1n1xA1 SER 115 HB2 -0.04 -0.00 0.06 -0.04 3.95 3.92 1n1xA1 SER 115 HB3 -0.09 -0.02 0.10 -0.04 3.93 3.87 1n1xA1 VAL 116 H -0.05 0.59 0.34 -0.55 8.24 8.56 1n1xA1 VAL 116 HA -0.11 0.21 0.83 -0.75 4.13 4.31 1n1xA1 VAL 116 HB -0.08 -0.00 0.11 -0.04 2.12 2.11 1n1xA1 VAL 116 HG13 -0.04 0.02 -0.30 -0.04 0.97 0.61 1n1xA1 VAL 116 HG23 -0.04 0.03 -0.04 -0.04 0.95 0.86 1n1xA1 PRO 117 HA -0.27 0.25 0.66 -0.51 4.44 4.58 1n1xA1 PRO 117 HB2 -1.89 -0.01 0.00 -0.04 2.28 0.34 1n1xA1 PRO 117 HB3 -0.87 0.02 0.02 -0.04 2.02 1.15 1n1xA1 PRO 117 HG2 -0.34 -0.01 -0.14 -0.04 2.03 1.51 1n1xA1 PRO 117 HG3 -0.26 0.09 -0.03 -0.04 2.03 1.79 1n1xA1 PRO 117 HD2 -0.22 0.06 0.17 -0.04 3.68 3.64 1n1xA1 PRO 117 HD3 -0.16 0.16 0.23 -0.04 3.65 3.83 1n1xA1 VAL 118 H -0.08 0.71 0.37 -0.55 8.24 8.69 1n1xA1 VAL 118 HA 0.08 0.22 0.75 -0.75 4.13 4.42 1n1xA1 VAL 118 HB 0.08 -0.06 0.05 -0.04 2.12 2.14 1n1xA1 VAL 118 HG13 0.01 0.00 -0.24 -0.04 0.97 0.70 1n1xA1 VAL 118 HG23 0.04 -0.00 -0.29 -0.04 0.95 0.66 1n1xA1 HIS 119 H 0.11 0.25 0.15 -0.55 8.41 8.39 1n1xA1 HIS 119 HA 0.30 0.15 0.54 -0.75 4.63 4.86 1n1xA1 HIS 119 HB2 0.09 0.17 -0.10 -0.04 3.26 3.39 1n1xA1 HIS 119 HB3 0.05 -0.17 -0.06 -0.04 3.20 2.99 1n1xA1 HIS 119 HD2 0.00 -0.16 -0.28 -0.04 6.97 6.48 1n1xA1 HIS 119 HE1 0.07 0.02 0.01 -0.04 7.75 7.80 1n1xA1 PHE 120 H -0.12 0.25 0.11 -0.55 8.34 8.03 1n1xA1 PHE 120 HA -0.09 0.09 0.82 -0.75 4.62 4.69 1n1xA1 PHE 120 HB2 -1.52 0.04 0.09 -0.04 3.15 1.71 1n1xA1 PHE 120 HB3 -0.79 0.03 0.16 -0.04 3.06 2.42 1n1xA1 PHE 120 HD2 -0.26 0.00 -0.19 -0.04 7.28 6.79 1n1xA1 PHE 120 HE2 -0.07 -0.06 -0.23 -0.04 7.38 6.98 1n1xA1 PHE 120 HZ -0.06 -0.02 -0.16 -0.04 7.32 7.04 1n1xA1 ASP 121 H -0.51 0.59 0.44 -0.55 8.40 8.37 1n1xA1 ASP 121 HA -0.14 0.16 0.71 -0.75 4.63 4.60 1n1xA1 ASP 121 HB2 0.02 -0.07 -0.15 -0.04 2.71 2.46 1n1xA1 ASP 121 HB3 -0.12 0.06 -0.13 -0.04 2.70 2.47 1n1xA1 ALA 122 H -0.61 0.40 0.26 -0.55 8.40 7.91 1n1xA1 ALA 122 HA 0.05 0.10 0.45 -0.75 4.34 4.19 1n1xA1 ALA 122 HB3 -0.03 0.07 -0.16 -0.04 1.41 1.24 1n1xA1 SER 123 H 0.09 0.29 0.18 -0.55 8.46 8.47 1n1xA1 SER 123 HA 0.08 0.29 0.93 -0.75 4.49 5.03 1n1xA1 SER 123 HB2 0.13 0.04 -0.00 -0.04 3.95 4.08 1n1xA1 SER 123 HB3 0.28 -0.03 -0.06 -0.04 3.93 4.08 1n1xA1 VAL 124 H 0.10 0.64 0.07 -0.55 8.24 8.50 1n1xA1 VAL 124 HA 0.04 0.24 0.64 -0.75 4.13 4.29 1n1xA1 VAL 124 HB 0.00 0.08 -0.35 -0.04 2.12 1.81 1n1xA1 VAL 124 HG13 0.02 -0.00 -0.23 -0.04 0.97 0.72 1n1xA1 VAL 124 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.87