============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 32 1.000 -44.687 79.842 45.005 -99.200 -91.000 HIS 39 0.900 -51.888 86.465 41.950 -99.200 -91.000 TYR 41 0.840 -55.259 80.821 42.651 -99.200 -91.000 PHE 45 1.000 -49.226 84.012 54.248 -99.200 -91.000 TYR 47 0.840 -40.836 80.808 61.637 -99.200 -91.000 HIS 51 0.900 -33.681 71.738 70.046 -99.200 -91.000 PHE 74 1.000 -36.738 73.323 31.554 -99.200 -91.000 TRP 84 1.040 -41.185 76.802 30.187 -99.200 -91.000 TRP6 84 1.020 -39.879 78.240 28.834 -99.200 -91.000 PHE 94 1.000 -60.569 79.688 36.550 -99.200 -91.000 TYR 96 0.840 -50.890 82.331 40.537 -99.200 -91.000 HIS 108 0.900 -48.078 84.342 34.552 -99.200 -91.000 HIS 115 0.900 -41.886 96.087 30.376 -99.200 -91.000 PHE 123 1.000 -48.096 72.923 37.709 -99.200 -91.000 TYR 125 0.840 -53.805 73.648 36.950 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jyvH1 LEU 6 HA -0.02 -0.01 0.20 -0.75 4.35 3.77 3jyvH1 LEU 6 HB2 -0.01 0.03 0.06 -0.04 1.64 1.67 3jyvH1 LEU 6 HB3 -0.01 0.01 -0.00 -0.04 1.64 1.59 3jyvH1 LEU 6 HG -0.02 -0.00 -0.05 -0.04 1.64 1.53 3jyvH1 LEU 6 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.89 3jyvH1 LEU 6 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.81 3jyvH1 LEU 7 H -0.01 0.19 0.13 -0.55 8.37 8.13 3jyvH1 LEU 7 HA -0.01 0.14 0.71 -0.75 4.35 4.43 3jyvH1 LEU 7 HB2 -0.01 -0.01 0.15 -0.04 1.64 1.73 3jyvH1 LEU 7 HB3 -0.00 0.02 -0.02 -0.04 1.64 1.59 3jyvH1 LEU 7 HG -0.00 -0.01 0.05 -0.04 1.64 1.64 3jyvH1 LEU 7 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 3jyvH1 LEU 7 HD23 -0.01 0.03 0.07 -0.04 0.89 0.94 3jyvH1 ALA 8 H -0.01 0.15 0.05 -0.55 8.40 8.05 3jyvH1 ALA 8 HA 0.00 0.06 0.32 -0.75 4.34 3.97 3jyvH1 ALA 8 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 3jyvH1 ASP 9 H -0.01 0.15 -0.15 -0.55 8.40 7.84 3jyvH1 ASP 9 HA -0.01 0.07 0.36 -0.75 4.63 4.29 3jyvH1 ASP 9 HB2 -0.02 0.02 -0.08 -0.04 2.71 2.60 3jyvH1 ASP 9 HB3 -0.01 0.03 0.05 -0.04 2.70 2.73 3jyvH1 ALA 10 H -0.02 0.22 -0.47 -0.55 8.40 7.58 3jyvH1 ALA 10 HA -0.04 0.01 0.25 -0.75 4.34 3.81 3jyvH1 ALA 10 HB3 -0.03 0.10 0.11 -0.04 1.41 1.55 3jyvH1 LEU 11 H -0.04 0.30 -0.05 -0.55 8.37 8.04 3jyvH1 LEU 11 HA -0.04 0.04 0.34 -0.75 4.35 3.94 3jyvH1 LEU 11 HB2 -0.09 0.02 -0.04 -0.04 1.64 1.48 3jyvH1 LEU 11 HB3 -0.12 0.01 -0.19 -0.04 1.64 1.30 3jyvH1 LEU 11 HG 0.01 -0.01 -0.08 -0.04 1.64 1.51 3jyvH1 LEU 11 HD13 -0.02 0.01 -0.20 -0.04 0.93 0.68 3jyvH1 LEU 11 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 3jyvH1 ASN 12 H -0.03 0.29 -0.35 -0.55 8.53 7.90 3jyvH1 ASN 12 HA -0.04 0.13 0.56 -0.75 4.76 4.66 3jyvH1 ASN 12 HB2 -0.02 0.14 0.14 -0.04 2.88 3.10 3jyvH1 ASN 12 HB3 -0.01 -0.03 0.05 -0.04 2.79 2.76 3jyvH1 ASN 12 HD21 0.01 -0.04 0.02 -0.04 7.03 6.97 3jyvH1 ASN 12 HD22 -0.00 -0.05 -0.02 -0.04 7.74 7.62 3jyvH1 ALA 13 H -0.03 0.47 -0.05 -0.55 8.40 8.25 3jyvH1 ALA 13 HA -0.02 0.06 0.38 -0.75 4.34 4.01 3jyvH1 ALA 13 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 3jyvH1 ILE 14 H -0.03 0.29 -0.12 -0.55 8.25 7.83 3jyvH1 ILE 14 HA -0.02 0.05 0.41 -0.75 4.18 3.88 3jyvH1 ILE 14 HB -0.03 0.00 0.02 -0.04 1.89 1.84 3jyvH1 ILE 14 HG12 0.01 0.01 -0.10 -0.04 1.49 1.37 3jyvH1 ILE 14 HG13 -0.00 -0.02 0.02 -0.04 1.21 1.17 3jyvH1 ILE 14 HG23 -0.03 0.02 -0.03 -0.04 0.93 0.86 3jyvH1 ILE 14 HD13 0.00 -0.00 -0.08 -0.04 0.88 0.76 3jyvH1 ASN 15 H -0.03 0.29 -0.41 -0.55 8.53 7.83 3jyvH1 ASN 15 HA -0.03 0.03 0.43 -0.75 4.76 4.44 3jyvH1 ASN 15 HB2 -0.06 0.16 0.20 -0.04 2.88 3.14 3jyvH1 ASN 15 HB3 -0.04 0.09 0.17 -0.04 2.79 2.97 3jyvH1 ASN 15 HD21 -0.03 0.16 0.08 -0.04 7.03 7.20 3jyvH1 ASN 15 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66 3jyvH1 ASN 16 H -0.02 0.51 -0.07 -0.55 8.53 8.41 3jyvH1 ASN 16 HA -0.01 0.07 0.45 -0.75 4.76 4.51 3jyvH1 ASN 16 HB2 -0.01 0.08 0.13 -0.04 2.88 3.05 3jyvH1 ASN 16 HB3 -0.01 -0.04 0.08 -0.04 2.79 2.78 3jyvH1 ASN 16 HD21 -0.00 -0.05 0.01 -0.04 7.03 6.94 3jyvH1 ASN 16 HD22 -0.01 -0.04 -0.01 -0.04 7.74 7.64 3jyvH1 ALA 17 H -0.01 0.26 -0.41 -0.55 8.40 7.70 3jyvH1 ALA 17 HA -0.01 0.04 0.54 -0.75 4.34 4.16 3jyvH1 ALA 17 HB3 -0.01 0.06 0.07 -0.04 1.41 1.50 3jyvH1 GLU 18 H -0.01 0.35 -0.19 -0.55 8.60 8.20 3jyvH1 GLU 18 HA -0.01 0.03 0.51 -0.75 4.29 4.07 3jyvH1 GLU 18 HB2 -0.01 0.20 0.16 -0.04 2.09 2.40 3jyvH1 GLU 18 HB3 -0.01 0.04 0.06 -0.04 1.99 2.04 3jyvH1 GLU 18 HG2 0.00 0.08 0.09 -0.04 2.34 2.48 3jyvH1 GLU 18 HG3 0.01 -0.06 0.10 -0.04 2.34 2.35 3jyvH1 LYS 19 H -0.01 0.23 -0.24 -0.55 8.42 7.84 3jyvH1 LYS 19 HA -0.01 0.09 0.38 -0.75 4.32 4.03 3jyvH1 LYS 19 HB2 -0.01 0.07 0.13 -0.04 1.87 2.02 3jyvH1 LYS 19 HB3 -0.01 0.03 0.13 -0.04 1.79 1.90 3jyvH1 LYS 19 HG2 -0.00 -0.01 -0.10 -0.04 1.46 1.31 3jyvH1 LYS 19 HG3 -0.00 0.02 0.06 -0.04 1.46 1.50 3jyvH1 LYS 19 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 3jyvH1 LYS 19 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.65 3jyvH1 LYS 19 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 3jyvH1 LYS 19 HE3 -0.00 0.02 0.00 -0.04 2.99 2.98 3jyvH1 THR 20 H -0.01 0.28 -0.16 -0.55 8.28 7.84 3jyvH1 THR 20 HA -0.00 0.08 0.55 -0.75 4.39 4.27 3jyvH1 THR 20 HB -0.00 -0.03 0.00 -0.04 4.32 4.24 3jyvH1 THR 20 HG23 -0.00 -0.00 0.03 -0.04 1.22 1.20 3jyvH1 GLY 21 H -0.01 0.30 -0.08 -0.55 8.43 8.11 3jyvH1 GLY 21 HA2 -0.01 0.06 0.19 -0.51 4.01 3.75 3jyvH1 GLY 21 HA3 -0.00 0.13 0.69 -0.51 4.01 4.31 3jyvH1 LYS 22 H -0.00 0.54 0.23 -0.55 8.42 8.64 3jyvH1 LYS 22 HA -0.00 0.05 0.65 -0.75 4.32 4.26 3jyvH1 LYS 22 HB2 -0.00 -0.08 0.03 -0.04 1.87 1.78 3jyvH1 LYS 22 HB3 -0.00 0.15 0.09 -0.04 1.79 1.98 3jyvH1 LYS 22 HG2 -0.00 0.01 0.02 -0.04 1.46 1.44 3jyvH1 LYS 22 HG3 -0.00 0.02 0.11 -0.04 1.46 1.55 3jyvH1 LYS 22 HD2 -0.01 -0.08 0.08 -0.04 1.69 1.65 3jyvH1 LYS 22 HD3 -0.01 0.00 0.07 -0.04 1.68 1.70 3jyvH1 LYS 22 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 3jyvH1 LYS 22 HE3 -0.01 0.03 0.00 -0.04 2.99 2.98 3jyvH1 ARG 23 H -0.00 0.09 0.16 -0.55 8.46 8.16 3jyvH1 ARG 23 HA 0.00 0.11 0.34 -0.75 4.34 4.03 3jyvH1 ARG 23 HB2 -0.00 -0.07 0.15 -0.04 1.90 1.94 3jyvH1 ARG 23 HB3 -0.00 0.00 0.01 -0.04 1.80 1.77 3jyvH1 ARG 23 HG2 -0.00 0.05 -0.04 -0.04 1.67 1.64 3jyvH1 ARG 23 HG3 -0.00 0.05 0.05 -0.04 1.67 1.72 3jyvH1 ARG 23 HD2 -0.00 -0.03 0.02 -0.04 3.22 3.17 3jyvH1 ARG 23 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 3jyvH1 GLN 24 H -0.00 0.09 0.11 -0.55 8.47 8.13 3jyvH1 GLN 24 HA 0.01 0.17 1.01 -0.75 4.36 4.79 3jyvH1 GLN 24 HB2 0.01 0.15 0.13 -0.04 2.15 2.39 3jyvH1 GLN 24 HB3 0.00 -0.04 0.07 -0.04 2.02 2.02 3jyvH1 GLN 24 HG2 -0.00 -0.08 0.05 -0.04 2.40 2.33 3jyvH1 GLN 24 HG3 -0.00 -0.00 -0.24 -0.04 2.39 2.10 3jyvH1 GLN 24 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.87 3jyvH1 GLN 24 HE22 -0.00 0.08 -0.07 -0.04 7.69 7.65 3jyvH1 VAL 25 H 0.01 0.42 0.20 -0.55 8.24 8.32 3jyvH1 VAL 25 HA -0.01 0.14 0.76 -0.75 4.13 4.27 3jyvH1 VAL 25 HB -0.00 0.06 -0.08 -0.04 2.12 2.05 3jyvH1 VAL 25 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 3jyvH1 VAL 25 HG23 -0.01 -0.01 -0.15 -0.04 0.95 0.74 3jyvH1 LEU 26 H -0.01 0.21 0.04 -0.55 8.37 8.06 3jyvH1 LEU 26 HA -0.02 0.18 0.77 -0.75 4.35 4.53 3jyvH1 LEU 26 HB2 -0.02 -0.02 0.19 -0.04 1.64 1.75 3jyvH1 LEU 26 HB3 -0.02 0.05 0.03 -0.04 1.64 1.66 3jyvH1 LEU 26 HG -0.01 0.01 -0.02 -0.04 1.64 1.58 3jyvH1 LEU 26 HD13 -0.01 0.03 -0.12 -0.04 0.93 0.78 3jyvH1 LEU 26 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 3jyvH1 ILE 27 H -0.04 0.24 0.06 -0.55 8.25 7.96 3jyvH1 ILE 27 HA -0.04 0.15 0.64 -0.75 4.18 4.18 3jyvH1 ILE 27 HB -0.05 -0.07 0.12 -0.04 1.89 1.84 3jyvH1 ILE 27 HG12 -0.06 0.03 -0.13 -0.04 1.49 1.29 3jyvH1 ILE 27 HG13 -0.06 0.00 -0.10 -0.04 1.21 1.01 3jyvH1 ILE 27 HG23 -0.03 -0.01 -0.22 -0.04 0.93 0.63 3jyvH1 ILE 27 HD13 -0.03 0.01 -0.25 -0.04 0.88 0.57 3jyvH1 ARG 28 H -0.06 0.08 0.11 -0.55 8.46 8.04 3jyvH1 ARG 28 HA -0.10 0.04 1.19 -0.75 4.34 4.71 3jyvH1 ARG 28 HB2 -0.05 0.01 -0.12 -0.04 1.90 1.70 3jyvH1 ARG 28 HB3 -0.05 -0.05 0.09 -0.04 1.80 1.76 3jyvH1 ARG 28 HG2 -0.05 -0.03 -0.23 -0.04 1.67 1.32 3jyvH1 ARG 28 HG3 -0.06 0.14 0.14 -0.04 1.67 1.85 3jyvH1 ARG 28 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.13 3jyvH1 ARG 28 HD3 -0.03 -0.05 0.02 -0.04 3.22 3.12 3jyvH1 PRO 29 HA -0.04 0.07 0.09 -0.51 4.44 4.05 3jyvH1 PRO 29 HB2 -0.04 0.01 -0.07 -0.04 2.28 2.13 3jyvH1 PRO 29 HB3 -0.03 0.01 0.03 -0.04 2.02 1.98 3jyvH1 PRO 29 HG2 -0.04 0.03 0.06 -0.04 2.03 2.04 3jyvH1 PRO 29 HG3 -0.03 0.06 0.08 -0.04 2.03 2.10 3jyvH1 PRO 29 HD2 -0.05 -0.07 0.22 -0.04 3.68 3.73 3jyvH1 PRO 29 HD3 -0.05 0.16 0.20 -0.04 3.65 3.92 3jyvH1 SER 30 H -0.01 0.18 0.04 -0.55 8.46 8.12 3jyvH1 SER 30 HA 0.02 0.09 0.50 -0.75 4.49 4.35 3jyvH1 SER 30 HB2 0.05 0.10 -0.32 -0.04 3.95 3.74 3jyvH1 SER 30 HB3 0.11 0.05 -0.27 -0.04 3.93 3.78 3jyvH1 SER 31 H 0.01 0.32 0.08 -0.55 8.46 8.32 3jyvH1 SER 31 HA 0.01 0.12 0.36 -0.75 4.49 4.23 3jyvH1 SER 31 HB2 -0.00 -0.00 -0.02 -0.04 3.95 3.89 3jyvH1 SER 31 HB3 0.00 -0.04 0.19 -0.04 3.93 4.03 3jyvH1 LYS 32 H -0.00 0.14 0.07 -0.55 8.42 8.07 3jyvH1 LYS 32 HA -0.01 0.30 1.07 -0.75 4.32 4.93 3jyvH1 LYS 32 HB2 -0.01 -0.01 -0.04 -0.04 1.87 1.77 3jyvH1 LYS 32 HB3 -0.01 0.01 0.15 -0.04 1.79 1.90 3jyvH1 LYS 32 HG2 -0.01 0.03 0.05 -0.04 1.46 1.49 3jyvH1 LYS 32 HG3 -0.01 0.00 0.01 -0.04 1.46 1.42 3jyvH1 LYS 32 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 3jyvH1 LYS 32 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 3jyvH1 LYS 32 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 3jyvH1 LYS 32 HE3 -0.01 -0.01 0.05 -0.04 2.99 2.99 3jyvH1 VAL 33 HA -0.01 -0.02 0.15 -0.75 4.13 3.49 3jyvH1 VAL 33 HB -0.00 0.05 0.14 -0.04 2.12 2.26 3jyvH1 VAL 33 HG13 -0.01 0.00 -0.01 -0.04 0.97 0.91 3jyvH1 VAL 33 HG23 0.02 -0.01 0.03 -0.04 0.95 0.96 3jyvH1 ILE 34 H -0.05 0.24 0.06 -0.55 8.25 7.95 3jyvH1 ILE 34 HA -0.15 0.03 0.59 -0.75 4.18 3.89 3jyvH1 ILE 34 HB -0.09 0.08 -0.09 -0.04 1.89 1.76 3jyvH1 ILE 34 HG12 -0.04 -0.04 -0.07 -0.04 1.49 1.30 3jyvH1 ILE 34 HG13 -0.04 0.04 0.05 -0.04 1.21 1.22 3jyvH1 ILE 34 HG23 -0.15 -0.01 -0.17 -0.04 0.93 0.56 3jyvH1 ILE 34 HD13 -0.05 -0.01 -0.27 -0.04 0.88 0.51 3jyvH1 ILE 35 H -0.23 -0.00 0.04 -0.55 8.25 7.50 3jyvH1 ILE 35 HA -0.31 0.00 0.22 -0.75 4.18 3.33 3jyvH1 ILE 35 HB -0.16 0.15 -0.30 -0.04 1.89 1.53 3jyvH1 ILE 35 HG12 -0.48 -0.11 0.04 -0.04 1.49 0.90 3jyvH1 ILE 35 HG13 -0.28 0.09 -0.04 -0.04 1.21 0.93 3jyvH1 ILE 35 HG23 -0.11 0.04 0.05 -0.04 0.93 0.87 3jyvH1 ILE 35 HD13 -0.82 0.00 -0.05 -0.04 0.88 -0.03 3jyvH1 LYS 36 H -0.10 0.17 0.05 -0.55 8.42 7.99 3jyvH1 LYS 36 HA -0.10 0.23 0.34 -0.75 4.32 4.03 3jyvH1 LYS 36 HB2 -0.02 0.06 0.12 -0.04 1.87 1.99 3jyvH1 LYS 36 HB3 -0.04 0.06 0.05 -0.04 1.79 1.82 3jyvH1 LYS 36 HG2 0.00 -0.07 0.02 -0.04 1.46 1.38 3jyvH1 LYS 36 HG3 0.03 0.08 -0.20 -0.04 1.46 1.32 3jyvH1 LYS 36 HD2 0.01 -0.08 0.07 -0.04 1.69 1.65 3jyvH1 LYS 36 HD3 0.00 0.04 0.03 -0.04 1.68 1.71 3jyvH1 LYS 36 HE2 -0.00 0.04 0.00 -0.04 2.99 2.99 3jyvH1 LYS 36 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 3jyvH1 PHE 37 H 0.01 0.08 -0.07 -0.55 8.34 7.80 3jyvH1 PHE 37 HA -0.07 0.17 0.69 -0.75 4.62 4.65 3jyvH1 PHE 37 HB2 -0.02 0.05 -0.01 -0.04 3.15 3.13 3jyvH1 PHE 37 HB3 -0.03 0.04 -0.04 -0.04 3.06 2.98 3jyvH1 PHE 37 HD2 -0.00 -0.02 -0.23 -0.04 7.28 6.98 3jyvH1 PHE 37 HE2 -0.03 0.05 -0.14 -0.04 7.38 7.22 3jyvH1 PHE 37 HZ -0.06 0.04 -0.14 -0.04 7.32 7.12 3jyvH1 LEU 38 H -0.27 0.08 -0.47 -0.55 8.37 7.17 3jyvH1 LEU 38 HA -0.00 0.08 0.54 -0.75 4.35 4.22 3jyvH1 LEU 38 HB2 -0.44 0.21 0.06 -0.04 1.64 1.44 3jyvH1 LEU 38 HB3 -0.27 0.08 0.03 -0.04 1.64 1.44 3jyvH1 LEU 38 HG -0.27 -0.01 -0.09 -0.04 1.64 1.22 3jyvH1 LEU 38 HD13 -0.62 -0.04 -0.08 -0.04 0.93 0.14 3jyvH1 LEU 38 HD23 -0.17 0.03 -0.06 -0.04 0.89 0.64 3jyvH1 GLN 39 H -0.09 0.13 -0.35 -0.55 8.47 7.61 3jyvH1 GLN 39 HA 0.27 0.17 0.72 -0.75 4.36 4.77 3jyvH1 GLN 39 HB2 0.01 0.18 0.13 -0.04 2.15 2.43 3jyvH1 GLN 39 HB3 0.09 0.00 0.08 -0.04 2.02 2.15 3jyvH1 GLN 39 HG2 0.24 0.04 -0.00 -0.04 2.40 2.63 3jyvH1 GLN 39 HG3 -0.14 0.07 0.02 -0.04 2.39 2.30 3jyvH1 GLN 39 HE21 0.08 0.00 -0.01 -0.04 6.97 7.01 3jyvH1 GLN 39 HE22 0.25 0.02 -0.01 -0.04 7.69 7.91 3jyvH1 VAL 40 H 0.01 0.15 -0.30 -0.55 8.24 7.54 3jyvH1 VAL 40 HA -0.24 0.09 0.58 -0.75 4.13 3.82 3jyvH1 VAL 40 HB -0.05 0.11 0.15 -0.04 2.12 2.29 3jyvH1 VAL 40 HG13 -0.55 -0.02 -0.08 -0.04 0.97 0.29 3jyvH1 VAL 40 HG23 -0.06 0.05 0.06 -0.04 0.95 0.95 3jyvH1 MET 41 H 0.07 0.42 -0.21 -0.55 8.47 8.20 3jyvH1 MET 41 HA 0.15 0.05 0.41 -0.75 4.52 4.37 3jyvH1 MET 41 HB2 0.18 0.16 0.08 -0.04 2.15 2.53 3jyvH1 MET 41 HB3 0.27 -0.09 -0.05 -0.04 2.03 2.12 3jyvH1 MET 41 HG2 0.31 -0.03 -0.06 -0.04 2.63 2.82 3jyvH1 MET 41 HG3 0.36 0.16 -0.01 -0.04 2.56 3.03 3jyvH1 MET 41 HE3 0.18 -0.00 -0.12 -0.04 2.10 2.12 3jyvH1 GLN 42 H 0.15 0.19 -0.51 -0.55 8.47 7.75 3jyvH1 GLN 42 HA 0.14 0.20 0.43 -0.75 4.36 4.39 3jyvH1 GLN 42 HB2 0.35 0.12 0.14 -0.04 2.15 2.72 3jyvH1 GLN 42 HB3 0.17 0.06 0.14 -0.04 2.02 2.35 3jyvH1 GLN 42 HG2 0.02 -0.02 -0.15 -0.04 2.40 2.21 3jyvH1 GLN 42 HG3 -0.04 0.09 -0.04 -0.04 2.39 2.35 3jyvH1 GLN 42 HE21 -0.40 -0.07 -0.01 -0.04 6.97 6.45 3jyvH1 GLN 42 HE22 -0.35 -0.01 -0.20 -0.04 7.69 7.09 3jyvH1 LYS 43 H 0.00 0.41 -0.18 -0.55 8.42 8.09 3jyvH1 LYS 43 HA 0.05 0.05 0.39 -0.75 4.32 4.06 3jyvH1 LYS 43 HB2 -0.19 0.03 0.17 -0.04 1.87 1.84 3jyvH1 LYS 43 HB3 0.03 -0.04 -0.00 -0.04 1.79 1.74 3jyvH1 LYS 43 HG2 0.02 -0.02 0.05 -0.04 1.46 1.47 3jyvH1 LYS 43 HG3 0.00 0.14 0.10 -0.04 1.46 1.66 3jyvH1 LYS 43 HD2 -0.07 -0.06 0.01 -0.04 1.69 1.53 3jyvH1 LYS 43 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.61 3jyvH1 LYS 43 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 3jyvH1 LYS 43 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.88 3jyvH1 HIS 44 H 0.05 0.28 -0.33 -0.55 8.41 7.86 3jyvH1 HIS 44 HA 0.12 0.08 0.50 -0.75 4.63 4.58 3jyvH1 HIS 44 HB2 0.18 -0.03 0.06 -0.04 3.26 3.43 3jyvH1 HIS 44 HB3 0.33 -0.03 0.03 -0.04 3.20 3.49 3jyvH1 HIS 44 HD2 -0.01 0.06 -0.24 -0.04 6.97 6.73 3jyvH1 HIS 44 HE1 -0.52 -0.18 -0.01 -0.04 7.75 6.99 3jyvH1 GLY 45 H 0.25 0.23 -0.32 -0.55 8.43 8.04 3jyvH1 GLY 45 HA2 0.13 0.14 0.27 -0.51 4.01 4.03 3jyvH1 GLY 45 HA3 0.13 0.06 0.46 -0.51 4.01 4.16 3jyvH1 TYR 46 H 0.42 0.52 0.17 -0.55 8.29 8.85 3jyvH1 TYR 46 HA 0.11 0.12 0.54 -0.75 4.56 4.58 3jyvH1 TYR 46 HB2 0.25 -0.02 0.09 -0.04 3.06 3.34 3jyvH1 TYR 46 HB3 0.15 -0.09 -0.07 -0.04 2.98 2.94 3jyvH1 TYR 46 HD2 0.20 -0.03 -0.27 -0.04 7.15 7.01 3jyvH1 TYR 46 HE2 0.16 -0.05 -0.10 -0.04 6.85 6.82 3jyvH1 ILE 47 H 0.23 0.22 -0.09 -0.55 8.25 8.05 3jyvH1 ILE 47 HA 0.10 0.09 0.65 -0.75 4.18 4.26 3jyvH1 ILE 47 HB 0.14 0.13 0.19 -0.04 1.89 2.31 3jyvH1 ILE 47 HG12 0.23 -0.20 -0.17 -0.04 1.49 1.30 3jyvH1 ILE 47 HG13 0.28 0.26 -0.22 -0.04 1.21 1.48 3jyvH1 ILE 47 HG23 0.13 -0.05 -0.15 -0.04 0.93 0.82 3jyvH1 ILE 47 HD13 0.22 -0.01 -0.04 -0.04 0.88 1.01 3jyvH1 GLY 48 H 0.06 0.49 0.11 -0.55 8.43 8.55 3jyvH1 GLY 48 HA2 -0.03 0.18 0.74 -0.51 4.01 4.40 3jyvH1 GLY 48 HA3 -0.03 -0.04 0.32 -0.51 4.01 3.74 3jyvH1 GLU 49 H -0.13 0.08 0.15 -0.55 8.60 8.16 3jyvH1 GLU 49 HA -0.72 0.14 0.46 -0.75 4.29 3.42 3jyvH1 GLU 49 HB2 -0.13 -0.02 0.03 -0.04 2.09 1.92 3jyvH1 GLU 49 HB3 -0.23 0.03 0.14 -0.04 1.99 1.88 3jyvH1 GLU 49 HG2 -0.12 -0.03 0.07 -0.04 2.34 2.22 3jyvH1 GLU 49 HG3 -0.10 0.02 0.03 -0.04 2.34 2.24 3jyvH1 PHE 50 H -0.49 0.33 0.28 -0.55 8.34 7.90 3jyvH1 PHE 50 HA 0.00 0.14 0.70 -0.75 4.62 4.71 3jyvH1 PHE 50 HB2 0.00 0.02 0.14 -0.04 3.15 3.27 3jyvH1 PHE 50 HB3 -0.01 0.02 0.28 -0.04 3.06 3.31 3jyvH1 PHE 50 HD2 0.00 0.01 -0.13 -0.04 7.28 7.12 3jyvH1 PHE 50 HE2 0.01 0.05 -0.05 -0.04 7.38 7.35 3jyvH1 PHE 50 HZ 0.00 -0.07 -0.04 -0.04 7.32 7.16 3jyvH1 GLU 51 H 0.16 0.45 0.36 -0.55 8.60 9.02 3jyvH1 GLU 51 HA 0.16 0.12 0.61 -0.75 4.29 4.42 3jyvH1 GLU 51 HB2 0.08 -0.03 0.19 -0.04 2.09 2.30 3jyvH1 GLU 51 HB3 0.06 0.07 -0.04 -0.04 1.99 2.03 3jyvH1 GLU 51 HG2 0.05 -0.08 -0.16 -0.04 2.34 2.11 3jyvH1 GLU 51 HG3 0.05 0.05 -0.27 -0.04 2.34 2.13 3jyvH1 TYR 52 H 0.17 0.27 0.22 -0.55 8.29 8.39 3jyvH1 TYR 52 HA 0.01 0.26 0.96 -0.75 4.56 5.03 3jyvH1 TYR 52 HB2 0.01 -0.05 -0.06 -0.04 3.06 2.92 3jyvH1 TYR 52 HB3 0.01 -0.04 0.04 -0.04 2.98 2.94 3jyvH1 TYR 52 HD2 -0.01 -0.07 -0.19 -0.04 7.15 6.84 3jyvH1 TYR 52 HE2 -0.01 -0.04 -0.02 -0.04 6.85 6.73 3jyvH1 ILE 53 H -0.22 0.76 0.29 -0.55 8.25 8.53 3jyvH1 ILE 53 HA 0.09 0.07 0.79 -0.75 4.18 4.38 3jyvH1 ILE 53 HB -0.05 0.04 -0.02 -0.04 1.89 1.83 3jyvH1 ILE 53 HG12 0.03 0.03 -0.05 -0.04 1.49 1.45 3jyvH1 ILE 53 HG13 0.01 -0.08 -0.54 -0.04 1.21 0.56 3jyvH1 ILE 53 HG23 0.01 0.05 -0.00 -0.04 0.93 0.94 3jyvH1 ILE 53 HD13 -0.00 0.00 -0.09 -0.04 0.88 0.75 3jyvH1 ASP 54 H 0.08 0.08 0.12 -0.55 8.40 8.13 3jyvH1 ASP 54 HA 0.16 0.04 0.37 -0.75 4.63 4.45 3jyvH1 ASP 54 HB2 0.03 -0.01 -0.02 -0.04 2.71 2.67 3jyvH1 ASP 54 HB3 0.04 0.09 0.08 -0.04 2.70 2.87 3jyvH1 ASP 55 H 0.07 0.19 0.05 -0.55 8.40 8.16 3jyvH1 ASP 55 HA 0.03 0.18 0.57 -0.75 4.63 4.65 3jyvH1 ASP 55 HB2 0.00 0.03 -0.38 -0.04 2.71 2.31 3jyvH1 ASP 55 HB3 0.05 -0.03 -0.35 -0.04 2.70 2.33 3jyvH1 HIS 56 H 0.12 0.11 0.11 -0.55 8.41 8.20 3jyvH1 HIS 56 HA 0.01 0.18 0.81 -0.75 4.63 4.88 3jyvH1 HIS 56 HB2 0.00 0.00 0.07 -0.04 3.26 3.30 3jyvH1 HIS 56 HB3 0.00 -0.01 0.08 -0.04 3.20 3.23 3jyvH1 HIS 56 HD2 0.00 -0.00 0.00 -0.04 6.97 6.93 3jyvH1 HIS 56 HE1 0.00 -0.01 0.00 -0.04 7.75 7.71 3jyvH1 ARG 57 H 0.09 0.14 0.12 -0.55 8.46 8.25 3jyvH1 ARG 57 HA 0.08 0.17 0.74 -0.75 4.34 4.57 3jyvH1 ARG 57 HB2 0.01 0.02 0.05 -0.04 1.90 1.94 3jyvH1 ARG 57 HB3 0.00 0.08 -0.09 -0.04 1.80 1.76 3jyvH1 ARG 57 HG2 -0.03 -0.09 0.06 -0.04 1.67 1.56 3jyvH1 ARG 57 HG3 -0.02 0.02 -0.02 -0.04 1.67 1.61 3jyvH1 ARG 57 HD2 -0.07 0.00 -0.01 -0.04 3.22 3.10 3jyvH1 ARG 57 HD3 -0.06 0.02 -0.02 -0.04 3.22 3.12 3jyvH1 SER 58 H 0.05 0.20 0.06 -0.55 8.46 8.22 3jyvH1 SER 58 HA 0.04 0.09 0.42 -0.75 4.49 4.28 3jyvH1 SER 58 HB2 -0.00 0.09 0.40 -0.04 3.95 4.40 3jyvH1 SER 58 HB3 0.01 -0.08 0.17 -0.04 3.93 3.99 3jyvH1 GLY 59 H -0.01 0.38 0.14 -0.55 8.43 8.39 3jyvH1 GLY 59 HA2 0.03 -0.05 0.22 -0.51 4.01 3.70 3jyvH1 GLY 59 HA3 -0.02 0.12 0.38 -0.51 4.01 3.97 3jyvH1 LYS 60 H -0.51 0.46 0.24 -0.55 8.42 8.06 3jyvH1 LYS 60 HA -0.18 0.13 0.92 -0.75 4.32 4.44 3jyvH1 LYS 60 HB2 -0.14 -0.01 0.06 -0.04 1.87 1.73 3jyvH1 LYS 60 HB3 -0.11 0.10 0.10 -0.04 1.79 1.84 3jyvH1 LYS 60 HG2 -0.07 -0.12 -0.40 -0.04 1.46 0.83 3jyvH1 LYS 60 HG3 -0.05 0.03 -0.08 -0.04 1.46 1.33 3jyvH1 LYS 60 HD2 -0.05 -0.00 0.01 -0.04 1.69 1.61 3jyvH1 LYS 60 HD3 -0.07 0.03 0.10 -0.04 1.68 1.71 3jyvH1 LYS 60 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 3jyvH1 LYS 60 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 3jyvH1 ILE 61 H -0.17 0.22 0.23 -0.55 8.25 7.99 3jyvH1 ILE 61 HA -0.22 0.15 0.85 -0.75 4.18 4.21 3jyvH1 ILE 61 HG12 -0.09 -0.15 -0.41 -0.04 1.49 0.79 3jyvH1 ILE 61 HG13 -0.09 0.23 -0.16 -0.04 1.21 1.15 3jyvH1 ILE 61 HD13 -0.04 -0.07 -0.31 -0.04 0.88 0.42 3jyvH1 VAL 62 H 0.02 0.51 0.30 -0.55 8.24 8.52 3jyvH1 VAL 62 HA -0.01 0.17 0.46 -0.75 4.13 4.00 3jyvH1 VAL 62 HB 0.04 -0.15 0.01 -0.04 2.12 1.98 3jyvH1 VAL 62 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 3jyvH1 VAL 62 HG23 -0.01 0.01 -0.24 -0.04 0.95 0.67 3jyvH1 VAL 63 H 0.02 0.38 0.20 -0.55 8.24 8.29 3jyvH1 VAL 63 HA 0.16 0.23 0.98 -0.75 4.13 4.75 3jyvH1 VAL 63 HB 0.03 -0.05 0.05 -0.04 2.12 2.10 3jyvH1 VAL 63 HG13 0.09 -0.00 -0.23 -0.04 0.97 0.79 3jyvH1 VAL 63 HG23 0.07 -0.01 -0.12 -0.04 0.95 0.85 3jyvH1 GLN 64 H 0.07 0.65 0.25 -0.55 8.47 8.89 3jyvH1 GLN 64 HA 0.02 0.12 0.92 -0.75 4.36 4.66 3jyvH1 GLN 64 HB2 -0.01 -0.03 0.04 -0.04 2.15 2.10 3jyvH1 GLN 64 HB3 -0.02 -0.13 0.19 -0.04 2.02 2.02 3jyvH1 GLN 64 HG2 -0.02 -0.10 0.01 -0.04 2.40 2.25 3jyvH1 GLN 64 HG3 -0.00 0.27 -0.05 -0.04 2.39 2.57 3jyvH1 GLN 64 HE21 -0.00 -0.13 -0.17 -0.04 6.97 6.64 3jyvH1 GLN 64 HE22 0.00 0.24 0.10 -0.04 7.69 8.00 3jyvH1 LEU 65 H 0.01 0.66 0.38 -0.55 8.37 8.89 3jyvH1 LEU 65 HA 0.04 0.06 0.87 -0.75 4.35 4.56 3jyvH1 LEU 65 HB2 0.01 0.31 0.06 -0.04 1.64 1.99 3jyvH1 LEU 65 HB3 0.02 -0.24 0.18 -0.04 1.64 1.55 3jyvH1 LEU 65 HG 0.02 -0.07 -0.23 -0.04 1.64 1.32 3jyvH1 LEU 65 HD13 0.01 0.04 -0.19 -0.04 0.93 0.74 3jyvH1 LEU 65 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.81 3jyvH1 ASN 66 H 0.01 -0.01 0.19 -0.55 8.53 8.18 3jyvH1 ASN 66 HA -0.00 0.16 0.48 -0.75 4.76 4.64 3jyvH1 ASN 66 HB2 -0.00 0.01 0.13 -0.04 2.88 2.98 3jyvH1 ASN 66 HB3 0.00 0.06 -0.14 -0.04 2.79 2.66 3jyvH1 ASN 66 HD21 0.03 0.14 -0.58 -0.04 7.03 6.58 3jyvH1 ASN 66 HD22 0.03 -0.20 -0.44 -0.04 7.74 7.09 3jyvH1 GLY 67 H -0.00 -0.06 0.17 -0.55 8.43 8.00 3jyvH1 GLY 67 HA2 -0.01 0.06 0.33 -0.51 4.01 3.88 3jyvH1 GLY 67 HA3 -0.02 0.13 0.32 -0.51 4.01 3.94 3jyvH1 ARG 68 H -0.02 -0.12 0.15 -0.55 8.46 7.92 3jyvH1 ARG 68 HA -0.10 0.24 0.73 -0.75 4.34 4.46 3jyvH1 ARG 68 HB2 -0.04 0.06 0.15 -0.04 1.90 2.04 3jyvH1 ARG 68 HB3 -0.31 -0.07 0.01 -0.04 1.80 1.40 3jyvH1 ARG 68 HG2 -0.04 -0.20 -0.35 -0.04 1.67 1.04 3jyvH1 ARG 68 HG3 -0.07 0.14 0.01 -0.04 1.67 1.71 3jyvH1 ARG 68 HD2 -0.07 0.08 -0.03 -0.04 3.22 3.15 3jyvH1 ARG 68 HD3 -0.18 -0.08 -0.01 -0.04 3.22 2.92 3jyvH1 LEU 69 H -0.00 -0.08 0.12 -0.55 8.37 7.87 3jyvH1 LEU 69 HA 0.05 0.06 0.24 -0.75 4.35 3.94 3jyvH1 LEU 69 HB2 -0.01 0.04 0.03 -0.04 1.64 1.66 3jyvH1 LEU 69 HB3 -0.02 -0.05 -0.09 -0.04 1.64 1.44 3jyvH1 LEU 69 HG 0.06 -0.06 0.10 -0.04 1.64 1.69 3jyvH1 LEU 69 HD13 0.03 0.01 -0.10 -0.04 0.93 0.83 3jyvH1 LEU 69 HD23 0.23 -0.00 -0.10 -0.04 0.89 0.97 3jyvH1 ASN 70 H -0.09 0.46 0.15 -0.55 8.53 8.50 3jyvH1 ASN 70 HA -0.04 0.17 0.70 -0.75 4.76 4.83 3jyvH1 ASN 70 HB2 -0.05 -0.10 0.21 -0.04 2.88 2.90 3jyvH1 ASN 70 HB3 0.06 -0.00 0.04 -0.04 2.79 2.85 3jyvH1 ASN 70 HD21 -0.17 0.05 0.03 -0.04 7.03 6.90 3jyvH1 ASN 70 HD22 -0.02 -0.17 0.10 -0.04 7.74 7.61 3jyvH1 LYS 71 H -0.70 0.23 0.16 -0.55 8.42 7.55 3jyvH1 LYS 71 HA -0.14 0.15 0.38 -0.75 4.32 3.95 3jyvH1 LYS 71 HB2 -0.03 0.08 0.03 -0.04 1.87 1.91 3jyvH1 LYS 71 HB3 -0.15 -0.04 0.05 -0.04 1.79 1.62 3jyvH1 LYS 71 HG2 0.14 -0.00 -0.29 -0.04 1.46 1.27 3jyvH1 LYS 71 HG3 -0.00 0.03 0.09 -0.04 1.46 1.53 3jyvH1 LYS 71 HD2 0.09 0.00 -0.00 -0.04 1.69 1.74 3jyvH1 LYS 71 HD3 0.22 -0.01 -0.05 -0.04 1.68 1.79 3jyvH1 LYS 71 HE2 0.18 -0.02 -0.05 -0.04 2.99 3.06 3jyvH1 LYS 71 HE3 0.06 0.00 0.02 -0.04 2.99 3.03 3jyvH1 CYS 72 H -0.17 0.20 0.11 -0.55 8.50 8.10 3jyvH1 CYS 72 HA -0.48 0.21 0.77 -0.75 4.58 4.32 3jyvH1 CYS 72 HB2 -0.22 0.05 0.20 -0.04 2.97 2.96 3jyvH1 CYS 72 HB3 -0.15 -0.09 0.18 -0.04 2.97 2.86 3jyvH1 GLY 73 H -1.05 0.53 0.33 -0.55 8.43 7.69 3jyvH1 GLY 73 HA2 -0.26 -0.01 0.42 -0.51 4.01 3.65 3jyvH1 GLY 73 HA3 -0.42 0.13 0.30 -0.51 4.01 3.51 3jyvH1 VAL 74 H -0.07 0.14 0.15 -0.55 8.24 7.91 3jyvH1 VAL 74 HA -0.06 0.11 0.74 -0.75 4.13 4.17 3jyvH1 VAL 74 HB 0.02 0.16 -0.08 -0.04 2.12 2.17 3jyvH1 VAL 74 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.86 3jyvH1 VAL 74 HG23 0.02 -0.04 -0.10 -0.04 0.95 0.79 3jyvH1 ILE 75 H 0.06 0.81 0.25 -0.55 8.25 8.81 3jyvH1 ILE 75 HA 0.20 0.09 0.70 -0.75 4.18 4.42 3jyvH1 ILE 75 HB 0.10 0.03 -0.06 -0.04 1.89 1.91 3jyvH1 ILE 75 HG12 0.13 -0.06 -0.36 -0.04 1.49 1.15 3jyvH1 ILE 75 HG13 0.14 -0.05 -0.17 -0.04 1.21 1.09 3jyvH1 ILE 75 HG23 0.36 0.03 -0.03 -0.04 0.93 1.25 3jyvH1 ILE 75 HD13 0.36 0.04 -0.23 -0.04 0.88 1.01 3jyvH1 SER 76 H 0.10 0.12 -0.01 -0.55 8.46 8.12 3jyvH1 SER 76 HA 0.00 0.04 0.19 -0.75 4.49 3.97 3jyvH1 SER 76 HB2 0.03 0.04 0.10 -0.04 3.95 4.09 3jyvH1 SER 76 HB3 0.01 -0.03 0.02 -0.04 3.93 3.88 3jyvH1 PRO 77 HA -0.22 0.07 0.73 -0.51 4.44 4.51 3jyvH1 PRO 77 HB2 -1.39 -0.02 -0.03 -0.04 2.28 0.80 3jyvH1 PRO 77 HB3 -0.43 0.04 0.04 -0.04 2.02 1.62 3jyvH1 PRO 77 HG2 -0.02 0.04 0.05 -0.04 2.03 2.05 3jyvH1 PRO 77 HG3 -0.09 0.05 0.04 -0.04 2.03 1.99 3jyvH1 PRO 77 HD2 0.04 0.04 0.15 -0.04 3.68 3.86 3jyvH1 PRO 77 HD3 0.00 0.09 0.11 -0.04 3.65 3.81 3jyvH1 ARG 78 H -0.20 0.13 0.09 -0.55 8.46 7.93 3jyvH1 ARG 78 HA -0.11 0.18 0.61 -0.75 4.34 4.26 3jyvH1 ARG 78 HB2 -0.08 -0.07 0.27 -0.04 1.90 1.97 3jyvH1 ARG 78 HB3 -0.07 -0.04 0.22 -0.04 1.80 1.87 3jyvH1 ARG 78 HG2 -0.05 0.22 0.14 -0.04 1.67 1.95 3jyvH1 ARG 78 HG3 -0.07 0.03 0.10 -0.04 1.67 1.70 3jyvH1 ARG 78 HD2 -0.03 -0.04 0.10 -0.04 3.22 3.21 3jyvH1 ARG 78 HD3 -0.02 -0.03 0.10 -0.04 3.22 3.23 3jyvH1 PHE 79 H -0.01 0.23 0.08 -0.55 8.34 8.09 3jyvH1 PHE 79 HA 0.03 0.04 0.25 -0.75 4.62 4.18 3jyvH1 PHE 79 HB2 -0.13 -0.03 -0.06 -0.04 3.15 2.89 3jyvH1 PHE 79 HB3 0.21 0.04 0.04 -0.04 3.06 3.31 3jyvH1 PHE 79 HD2 0.20 -0.01 -0.01 -0.04 7.28 7.42 3jyvH1 PHE 79 HE2 0.15 -0.02 -0.02 -0.04 7.38 7.45 3jyvH1 PHE 79 HZ 0.11 -0.01 -0.01 -0.04 7.32 7.36 3jyvH1 ASN 80 H 0.21 0.08 0.17 -0.55 8.53 8.44 3jyvH1 ASN 80 HA -0.04 0.23 0.78 -0.75 4.76 4.98 3jyvH1 ASN 80 HB2 0.11 -0.08 0.13 -0.04 2.88 3.00 3jyvH1 ASN 80 HB3 0.03 0.06 0.03 -0.04 2.79 2.87 3jyvH1 ASN 80 HD21 0.06 0.01 0.03 -0.04 7.03 7.09 3jyvH1 ASN 80 HD22 0.11 -0.03 0.06 -0.04 7.74 7.83 3jyvH1 VAL 81 H -0.16 0.61 0.34 -0.55 8.24 8.49 3jyvH1 VAL 81 HA -0.42 0.16 0.91 -0.75 4.13 4.03 3jyvH1 VAL 81 HB -0.20 0.03 0.12 -0.04 2.12 2.03 3jyvH1 VAL 81 HG13 -0.97 -0.01 -0.15 -0.04 0.97 -0.20 3jyvH1 VAL 81 HG23 -0.16 -0.03 -0.20 -0.04 0.95 0.52 3jyvH1 LYS 82 H 0.03 0.44 0.19 -0.55 8.42 8.53 3jyvH1 LYS 82 HA 0.03 0.19 0.70 -0.75 4.32 4.48 3jyvH1 LYS 82 HB2 0.09 -0.31 0.02 -0.04 1.87 1.63 3jyvH1 LYS 82 HB3 0.06 0.05 0.06 -0.04 1.79 1.93 3jyvH1 LYS 82 HG2 0.08 0.08 -0.43 -0.04 1.46 1.15 3jyvH1 LYS 82 HG3 0.19 0.06 0.01 -0.04 1.46 1.69 3jyvH1 LYS 82 HD2 0.08 0.03 -0.05 -0.04 1.69 1.72 3jyvH1 LYS 82 HD3 0.14 0.06 -0.06 -0.04 1.68 1.78 3jyvH1 LYS 82 HE2 0.08 0.05 -0.01 -0.04 2.99 3.07 3jyvH1 LYS 82 HE3 0.13 -0.07 0.02 -0.04 2.99 3.03 3jyvH1 ILE 83 H 0.04 0.21 -0.02 -0.55 8.25 7.94 3jyvH1 ILE 83 HA 0.02 0.22 0.63 -0.75 4.18 4.29 3jyvH1 ILE 83 HB 0.06 0.02 0.10 -0.04 1.89 2.03 3jyvH1 ILE 83 HG12 0.04 0.03 -0.58 -0.04 1.49 0.94 3jyvH1 ILE 83 HG13 0.02 0.02 -0.58 -0.04 1.21 0.62 3jyvH1 ILE 83 HG23 0.01 0.02 -0.01 -0.04 0.93 0.91 3jyvH1 ILE 83 HD13 0.04 -0.02 -0.08 -0.04 0.88 0.77 3jyvH1 GLY 84 H 0.07 0.13 -0.88 -0.55 8.43 7.20 3jyvH1 GLY 84 HA2 0.05 0.17 0.51 -0.51 4.01 4.22 3jyvH1 GLY 84 HA3 0.05 0.06 0.24 -0.51 4.01 3.85 3jyvH1 ASP 85 H 0.10 0.19 -0.03 -0.55 8.40 8.12 3jyvH1 ASP 85 HA 0.14 0.08 0.67 -0.75 4.63 4.77 3jyvH1 ASP 85 HB2 0.25 0.01 0.21 -0.04 2.71 3.14 3jyvH1 ASP 85 HB3 0.36 0.02 0.09 -0.04 2.70 3.13 3jyvH1 ILE 86 H 0.14 0.39 0.00 -0.55 8.25 8.23 3jyvH1 ILE 86 HA 0.17 0.21 0.76 -0.75 4.18 4.56 3jyvH1 ILE 86 HB 0.14 0.03 0.06 -0.04 1.89 2.08 3jyvH1 ILE 86 HG12 0.07 0.04 -0.01 -0.04 1.49 1.55 3jyvH1 ILE 86 HG13 0.05 0.15 -0.02 -0.04 1.21 1.35 3jyvH1 ILE 86 HG23 0.20 -0.01 -0.04 -0.04 0.93 1.03 3jyvH1 ILE 86 HD13 0.04 -0.05 -0.20 -0.04 0.88 0.64 3jyvH1 GLU 87 H 0.14 0.20 0.24 -0.55 8.60 8.63 3jyvH1 GLU 87 HA 0.14 0.03 0.18 -0.75 4.29 3.88 3jyvH1 GLU 87 HB2 0.06 0.09 0.10 -0.04 2.09 2.30 3jyvH1 GLU 87 HB3 0.09 0.02 0.09 -0.04 1.99 2.15 3jyvH1 GLU 87 HG2 0.06 0.04 0.10 -0.04 2.34 2.50 3jyvH1 GLU 87 HG3 0.03 0.03 -0.15 -0.04 2.34 2.20 3jyvH1 LYS 88 H 0.13 0.02 -0.32 -0.55 8.42 7.69 3jyvH1 LYS 88 HA -0.09 0.17 0.59 -0.75 4.32 4.23 3jyvH1 LYS 88 HB2 -0.11 -0.02 0.05 -0.04 1.87 1.74 3jyvH1 LYS 88 HB3 -0.39 0.00 -0.02 -0.04 1.79 1.35 3jyvH1 LYS 88 HG2 -0.49 0.03 -0.10 -0.04 1.46 0.87 3jyvH1 LYS 88 HG3 -0.22 0.04 0.05 -0.04 1.46 1.29 3jyvH1 LYS 88 HD2 -0.17 -0.02 -0.01 -0.04 1.69 1.45 3jyvH1 LYS 88 HD3 -0.38 0.00 -0.03 -0.04 1.68 1.23 3jyvH1 LYS 88 HE2 -0.28 0.01 -0.03 -0.04 2.99 2.65 3jyvH1 LYS 88 HE3 -0.18 0.02 -0.01 -0.04 2.99 2.78 3jyvH1 TRP 89 H 0.40 0.18 -0.15 -0.55 7.97 7.85 3jyvH1 TRP 89 HA -0.06 0.11 0.53 -0.75 4.62 4.45 3jyvH1 TRP 89 HB2 -0.01 0.18 0.12 -0.04 3.23 3.48 3jyvH1 TRP 89 HB3 -0.01 -0.02 -0.05 -0.04 3.23 3.10 3jyvH1 TRP 89 HD1 -0.02 0.00 -0.03 -0.04 7.22 7.13 3jyvH1 TRP 89 HE1 -0.47 0.00 -0.05 -0.04 10.20 9.64 3jyvH1 TRP 89 HE3 -0.01 -0.07 -0.13 -0.04 7.59 7.34 3jyvH1 TRP 89 HZ2 -0.23 -0.04 -0.02 -0.04 7.44 7.11 3jyvH1 TRP 89 HZ3 -0.01 -0.02 0.06 -0.04 7.13 7.12 3jyvH1 TRP 89 HH2 -0.03 0.02 0.07 -0.04 7.19 7.21 3jyvH1 THR 90 H 0.19 0.25 -0.05 -0.55 8.28 8.12 3jyvH1 THR 90 HA 0.04 -0.01 0.19 -0.75 4.39 3.85 3jyvH1 THR 90 HB 0.09 0.05 -0.02 -0.04 4.32 4.40 3jyvH1 THR 90 HG23 0.06 0.02 -0.02 -0.04 1.22 1.23 3jyvH1 ALA 91 H 0.00 0.15 -0.72 -0.55 8.40 7.28 3jyvH1 ALA 91 HA -0.04 0.09 0.44 -0.75 4.34 4.08 3jyvH1 ALA 91 HB3 -0.06 0.03 0.04 -0.04 1.41 1.38 3jyvH1 ASN 92 H -0.07 0.19 -0.12 -0.55 8.53 7.99 3jyvH1 ASN 92 HA -0.09 0.16 0.55 -0.75 4.76 4.63 3jyvH1 ASN 92 HB2 -0.09 -0.02 -0.04 -0.04 2.88 2.70 3jyvH1 ASN 92 HB3 -0.10 -0.02 0.00 -0.04 2.79 2.63 3jyvH1 ASN 92 HD21 -0.32 -0.05 0.01 -0.04 7.03 6.62 3jyvH1 ASN 92 HD22 -0.17 -0.04 0.01 -0.04 7.74 7.50 3jyvH1 LEU 93 H -0.04 0.53 0.02 -0.55 8.37 8.33 3jyvH1 LEU 93 HA -0.30 -0.00 0.26 -0.75 4.35 3.56 3jyvH1 LEU 93 HB2 0.01 0.04 -0.10 -0.04 1.64 1.55 3jyvH1 LEU 93 HB3 -0.07 -0.04 -0.21 -0.04 1.64 1.28 3jyvH1 LEU 93 HG 0.08 0.00 -0.09 -0.04 1.64 1.59 3jyvH1 LEU 93 HD13 0.21 0.00 -0.04 -0.04 0.93 1.07 3jyvH1 LEU 93 HD23 0.16 -0.04 -0.18 -0.04 0.89 0.79 3jyvH1 LEU 94 H -0.12 0.29 -0.28 -0.55 8.37 7.71 3jyvH1 LEU 94 HA -0.37 0.10 0.76 -0.75 4.35 4.09 3jyvH1 LEU 94 HB2 -0.08 0.18 0.13 -0.04 1.64 1.83 3jyvH1 LEU 94 HB3 -0.14 0.07 0.08 -0.04 1.64 1.61 3jyvH1 LEU 94 HG -0.04 -0.14 -0.10 -0.04 1.64 1.31 3jyvH1 LEU 94 HD13 0.00 -0.02 -0.17 -0.04 0.93 0.70 3jyvH1 LEU 94 HD23 0.11 0.02 -0.24 -0.04 0.89 0.74 3jyvH1 PRO 95 HA -0.15 0.19 0.48 -0.51 4.44 4.46 3jyvH1 PRO 95 HB2 -0.21 -0.05 -0.04 -0.04 2.28 1.94 3jyvH1 PRO 95 HB3 -0.12 -0.01 0.08 -0.04 2.02 1.93 3jyvH1 PRO 95 HG2 -0.18 -0.03 0.03 -0.04 2.03 1.80 3jyvH1 PRO 95 HG3 -0.17 0.11 -0.03 -0.04 2.03 1.89 3jyvH1 PRO 95 HD2 -1.26 -0.02 0.18 -0.04 3.68 2.53 3jyvH1 PRO 95 HD3 -0.46 0.40 0.04 -0.04 3.65 3.59 3jyvH1 ALA 96 H -0.30 0.09 -0.25 -0.55 8.40 7.39 3jyvH1 ALA 96 HA -0.03 0.13 0.81 -0.75 4.34 4.49 3jyvH1 ALA 96 HB3 0.07 -0.01 -0.00 -0.04 1.41 1.42 3jyvH1 ARG 97 H 0.00 0.17 0.17 -0.55 8.46 8.25 3jyvH1 ARG 97 HA 0.02 0.23 0.79 -0.75 4.34 4.63 3jyvH1 ARG 97 HB2 -0.01 -0.03 0.06 -0.04 1.90 1.89 3jyvH1 ARG 97 HB3 0.01 -0.06 0.04 -0.04 1.80 1.75 3jyvH1 ARG 97 HG2 -0.02 0.07 -0.28 -0.04 1.67 1.41 3jyvH1 ARG 97 HG3 -0.01 -0.04 -0.05 -0.04 1.67 1.52 3jyvH1 ARG 97 HD2 0.02 0.08 -0.04 -0.04 3.22 3.23 3jyvH1 ARG 97 HD3 -0.01 0.12 -0.19 -0.04 3.22 3.11 3jyvH1 GLN 98 H 0.04 0.17 0.01 -0.55 8.47 8.14 3jyvH1 GLN 98 HA -0.01 -0.02 0.36 -0.75 4.36 3.94 3jyvH1 GLN 98 HB2 -0.08 -0.03 0.03 -0.04 2.15 2.03 3jyvH1 GLN 98 HB3 -0.20 0.09 0.37 -0.04 2.02 2.24 3jyvH1 GLN 98 HG2 -0.21 0.01 -0.11 -0.04 2.40 2.05 3jyvH1 GLN 98 HG3 -0.08 -0.04 0.06 -0.04 2.39 2.29 3jyvH1 GLN 98 HE21 -0.10 -0.01 0.00 -0.04 6.97 6.82 3jyvH1 GLN 98 HE22 -0.10 -0.01 -0.00 -0.04 7.69 7.54 3jyvH1 PHE 99 H 0.05 0.22 -0.46 -0.55 8.34 7.60 3jyvH1 PHE 99 HA 0.13 0.09 0.65 -0.75 4.62 4.74 3jyvH1 PHE 99 HB2 0.05 -0.01 -0.05 -0.04 3.15 3.10 3jyvH1 PHE 99 HB3 0.15 -0.07 -0.08 -0.04 3.06 3.03 3jyvH1 PHE 99 HD2 0.09 -0.01 0.02 -0.04 7.28 7.35 3jyvH1 PHE 99 HE2 0.04 0.02 0.00 -0.04 7.38 7.40 3jyvH1 PHE 99 HZ 0.03 0.01 0.00 -0.04 7.32 7.32 3jyvH1 GLY 100 H 0.42 0.08 0.13 -0.55 8.43 8.52 3jyvH1 GLY 100 HA2 -0.10 -0.02 0.38 -0.51 4.01 3.76 3jyvH1 GLY 100 HA3 0.12 0.13 0.50 -0.51 4.01 4.25 3jyvH1 TYR 101 H -0.44 0.70 0.41 -0.55 8.29 8.40 3jyvH1 TYR 101 HA -0.12 0.10 0.63 -0.75 4.56 4.42 3jyvH1 TYR 101 HB2 0.10 -0.09 0.10 -0.04 3.06 3.13 3jyvH1 TYR 101 HB3 0.17 0.12 0.04 -0.04 2.98 3.26 3jyvH1 TYR 101 HD2 -0.07 0.05 -0.37 -0.04 7.15 6.71 3jyvH1 TYR 101 HE2 -0.43 0.03 -0.14 -0.04 6.85 6.26 3jyvH1 VAL 102 H -1.01 0.10 0.22 -0.55 8.24 7.01 3jyvH1 VAL 102 HA -0.07 0.21 0.97 -0.75 4.13 4.48 3jyvH1 VAL 102 HB -0.23 -0.09 0.04 -0.04 2.12 1.80 3jyvH1 VAL 102 HG13 -0.04 0.04 -0.12 -0.04 0.97 0.81 3jyvH1 VAL 102 HG23 -0.13 0.01 -0.11 -0.04 0.95 0.68 3jyvH1 ILE 103 H -0.14 0.65 0.31 -0.55 8.25 8.51 3jyvH1 ILE 103 HA -0.08 0.12 0.93 -0.75 4.18 4.39 3jyvH1 ILE 103 HB -0.56 -0.06 0.15 -0.04 1.89 1.38 3jyvH1 ILE 103 HG12 -0.27 0.01 -0.20 -0.04 1.49 0.99 3jyvH1 ILE 103 HG13 -1.45 -0.03 -0.12 -0.04 1.21 -0.44 3jyvH1 ILE 103 HG23 -0.33 0.03 -0.19 -0.04 0.93 0.39 3jyvH1 ILE 103 HD13 -0.07 0.01 -0.13 -0.04 0.88 0.64 3jyvH1 LEU 104 H -0.03 0.29 0.08 -0.55 8.37 8.16 3jyvH1 LEU 104 HA -0.08 0.14 0.91 -0.75 4.35 4.56 3jyvH1 LEU 104 HB2 -0.02 -0.05 -0.21 -0.04 1.64 1.32 3jyvH1 LEU 104 HB3 -0.06 0.24 -0.12 -0.04 1.64 1.66 3jyvH1 LEU 104 HG 0.05 -0.10 -0.16 -0.04 1.64 1.39 3jyvH1 LEU 104 HD13 0.01 0.01 -0.06 -0.04 0.93 0.84 3jyvH1 LEU 104 HD23 -0.05 -0.01 -0.22 -0.04 0.89 0.56 3jyvH1 THR 105 H -0.05 0.24 -0.27 -0.55 8.28 7.65 3jyvH1 THR 105 HA -0.01 0.05 0.76 -0.75 4.39 4.44 3jyvH1 THR 105 HB -0.03 -0.10 0.06 -0.04 4.32 4.21 3jyvH1 THR 105 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.09 3jyvH1 THR 106 H -0.01 0.28 -0.02 -0.55 8.28 7.98 3jyvH1 THR 106 HA -0.02 0.14 0.34 -0.75 4.39 4.10 3jyvH1 THR 106 HB -0.01 -0.10 0.00 -0.04 4.32 4.17 3jyvH1 THR 106 HG23 -0.01 0.00 -0.21 -0.04 1.22 0.96 3jyvH1 SER 107 H -0.00 0.24 0.15 -0.55 8.46 8.30 3jyvH1 SER 107 HA -0.00 0.12 0.68 -0.75 4.49 4.53 3jyvH1 SER 107 HB2 0.00 0.07 0.13 -0.04 3.95 4.11 3jyvH1 SER 107 HB3 0.01 -0.03 0.11 -0.04 3.93 3.97 3jyvH1 ALA 108 H 0.00 0.05 -0.10 -0.55 8.40 7.80 3jyvH1 ALA 108 HA 0.00 0.15 0.53 -0.75 4.34 4.28 3jyvH1 ALA 108 HB3 0.00 0.00 0.06 -0.04 1.41 1.44 3jyvH1 GLY 109 H 0.00 0.39 -0.60 -0.55 8.43 7.68 3jyvH1 GLY 109 HA2 0.00 0.04 0.19 -0.51 4.01 3.73 3jyvH1 GLY 109 HA3 0.00 0.08 0.42 -0.51 4.01 4.00 3jyvH1 ILE 110 H 0.01 0.15 0.09 -0.55 8.25 7.96 3jyvH1 ILE 110 HA 0.01 0.14 0.96 -0.75 4.18 4.54 3jyvH1 ILE 110 HB 0.06 -0.11 0.07 -0.04 1.89 1.87 3jyvH1 ILE 110 HG12 0.02 0.06 -0.10 -0.04 1.49 1.43 3jyvH1 ILE 110 HG13 0.02 -0.04 -0.14 -0.04 1.21 1.01 3jyvH1 ILE 110 HG23 0.10 0.02 -0.13 -0.04 0.93 0.88 3jyvH1 ILE 110 HD13 0.04 -0.00 -0.06 -0.04 0.88 0.82 3jyvH1 MET 111 H -0.00 0.47 0.21 -0.55 8.47 8.61 3jyvH1 MET 111 HA -0.00 0.12 0.71 -0.75 4.52 4.60 3jyvH1 MET 111 HB2 -0.01 -0.20 0.12 -0.04 2.15 2.02 3jyvH1 MET 111 HB3 -0.00 0.13 -0.24 -0.04 2.03 1.88 3jyvH1 MET 111 HG2 -0.00 0.05 -0.34 -0.04 2.63 2.29 3jyvH1 MET 111 HG3 -0.00 0.10 -0.21 -0.04 2.56 2.41 3jyvH1 MET 111 HE3 -0.00 0.05 -0.10 -0.04 2.10 2.01 3jyvH1 ASP 112 H -0.01 0.12 0.15 -0.55 8.40 8.11 3jyvH1 ASP 112 HA 0.03 0.20 0.69 -0.75 4.63 4.79 3jyvH1 ASP 112 HB2 -0.00 0.12 0.14 -0.04 2.71 2.93 3jyvH1 ASP 112 HB3 0.03 -0.18 0.12 -0.04 2.70 2.64 3jyvH1 HIS 113 H 0.38 0.30 0.33 -0.55 8.41 8.87 3jyvH1 HIS 113 HA -0.02 0.17 0.60 -0.75 4.63 4.64 3jyvH1 HIS 113 HB2 0.01 0.01 0.07 -0.04 3.26 3.32 3jyvH1 HIS 113 HB3 0.02 0.16 0.12 -0.04 3.20 3.46 3jyvH1 HIS 113 HD2 0.05 -0.01 -0.06 -0.04 6.97 6.90 3jyvH1 HIS 113 HE1 0.13 0.22 0.18 -0.04 7.75 8.24 3jyvH1 GLU 114 H -0.23 0.10 0.09 -0.55 8.60 8.02 3jyvH1 GLU 114 HA -0.27 0.17 0.56 -0.75 4.29 3.98 3jyvH1 GLU 114 HB2 -0.51 0.03 0.12 -0.04 2.09 1.68 3jyvH1 GLU 114 HB3 -0.17 0.02 0.07 -0.04 1.99 1.87 3jyvH1 GLU 114 HG2 -0.12 0.08 0.02 -0.04 2.34 2.27 3jyvH1 GLU 114 HG3 -0.12 0.01 0.01 -0.04 2.34 2.20 3jyvH1 GLU 115 H -0.05 -0.02 -0.20 -0.55 8.60 7.78 3jyvH1 GLU 115 HA -0.04 0.15 0.50 -0.75 4.29 4.15 3jyvH1 GLU 115 HB2 -0.00 0.01 0.09 -0.04 2.09 2.14 3jyvH1 GLU 115 HB3 -0.01 0.02 0.03 -0.04 1.99 1.99 3jyvH1 GLU 115 HG2 -0.01 0.04 -0.11 -0.04 2.34 2.22 3jyvH1 GLU 115 HG3 -0.01 0.06 0.05 -0.04 2.34 2.39 3jyvH1 ALA 116 H -0.03 0.17 -0.53 -0.55 8.40 7.46 3jyvH1 ALA 116 HA -0.03 0.04 0.39 -0.75 4.34 3.99 3jyvH1 ALA 116 HB3 -0.01 0.14 0.09 -0.04 1.41 1.59 3jyvH1 ARG 117 H -0.11 0.21 -0.36 -0.55 8.46 7.66 3jyvH1 ARG 117 HA -0.17 0.06 0.54 -0.75 4.34 4.01 3jyvH1 ARG 117 HB2 -0.14 0.12 0.08 -0.04 1.90 1.92 3jyvH1 ARG 117 HB3 -0.14 0.01 0.05 -0.04 1.80 1.68 3jyvH1 ARG 117 HG2 -0.05 -0.04 -0.02 -0.04 1.67 1.52 3jyvH1 ARG 117 HG3 -0.09 0.21 0.13 -0.04 1.67 1.88 3jyvH1 ARG 117 HD2 -0.05 -0.08 -0.03 -0.04 3.22 3.02 3jyvH1 ARG 117 HD3 -0.09 0.02 0.02 -0.04 3.22 3.12 3jyvH1 ARG 118 H -0.14 0.19 -0.34 -0.55 8.46 7.61 3jyvH1 ARG 118 HA -0.18 0.07 0.45 -0.75 4.34 3.93 3jyvH1 ARG 118 HB2 -0.07 0.01 0.14 -0.04 1.90 1.93 3jyvH1 ARG 118 HB3 -0.05 0.11 0.14 -0.04 1.80 1.97 3jyvH1 ARG 118 HG2 -0.00 0.03 -0.06 -0.04 1.67 1.60 3jyvH1 ARG 118 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.64 3jyvH1 ARG 118 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 3jyvH1 ARG 118 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.16 3jyvH1 LYS 119 H -0.08 0.30 -0.12 -0.55 8.42 7.97 3jyvH1 LYS 119 HA 0.05 0.08 0.50 -0.75 4.32 4.20 3jyvH1 LYS 119 HB2 -0.00 -0.01 0.01 -0.04 1.87 1.82 3jyvH1 LYS 119 HB3 0.03 -0.02 0.00 -0.04 1.79 1.75 3jyvH1 LYS 119 HG2 -0.01 0.16 0.02 -0.04 1.46 1.59 3jyvH1 LYS 119 HG3 0.00 -0.05 -0.02 -0.04 1.46 1.35 3jyvH1 LYS 119 HD2 0.02 0.01 -0.01 -0.04 1.69 1.66 3jyvH1 LYS 119 HD3 0.00 -0.01 -0.12 -0.04 1.68 1.51 3jyvH1 LYS 119 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 3jyvH1 LYS 119 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.87 3jyvH1 HIS 120 H -0.17 0.14 -0.44 -0.55 8.41 7.39 3jyvH1 HIS 120 HA 0.00 0.02 0.31 -0.75 4.63 4.21 3jyvH1 HIS 120 HB2 0.00 0.12 0.30 -0.04 3.26 3.64 3jyvH1 HIS 120 HB3 0.00 -0.11 0.18 -0.04 3.20 3.23 3jyvH1 HIS 120 HD2 0.00 -0.09 0.05 -0.04 6.97 6.89 3jyvH1 HIS 120 HE1 -0.00 -0.05 0.02 -0.04 7.75 7.67 3jyvH1 VAL 121 H -0.01 0.60 0.19 -0.55 8.24 8.47 3jyvH1 VAL 121 HA 0.03 0.13 0.85 -0.75 4.13 4.39 3jyvH1 VAL 121 HB 0.00 -0.03 0.05 -0.04 2.12 2.11 3jyvH1 VAL 121 HG13 0.01 -0.00 0.05 -0.04 0.97 0.98 3jyvH1 VAL 121 HG23 0.03 0.03 -0.36 -0.04 0.95 0.60 3jyvH1 SER 122 H 0.01 0.13 0.14 -0.55 8.46 8.19 3jyvH1 SER 122 HA -0.01 0.16 0.53 -0.75 4.49 4.41 3jyvH1 SER 122 HB2 -0.01 0.25 0.25 -0.04 3.95 4.41 3jyvH1 SER 122 HB3 0.01 -0.14 0.01 -0.04 3.93 3.77 3jyvH1 GLY 123 H -0.04 0.46 0.20 -0.55 8.43 8.50 3jyvH1 GLY 123 HA2 -0.02 -0.01 0.26 -0.51 4.01 3.73 3jyvH1 GLY 123 HA3 -0.03 0.23 0.72 -0.51 4.01 4.41 3jyvH1 LYS 124 H -0.05 0.62 0.27 -0.55 8.42 8.71 3jyvH1 LYS 124 HA -0.09 0.32 0.91 -0.75 4.32 4.70 3jyvH1 LYS 124 HB2 -0.04 -0.05 0.10 -0.04 1.87 1.83 3jyvH1 LYS 124 HB3 -0.06 0.02 0.16 -0.04 1.79 1.86 3jyvH1 LYS 124 HG2 -0.03 -0.06 -0.05 -0.04 1.46 1.27 3jyvH1 LYS 124 HG3 -0.03 -0.01 0.02 -0.04 1.46 1.40 3jyvH1 LYS 124 HD2 -0.03 0.21 -0.07 -0.04 1.69 1.76 3jyvH1 LYS 124 HD3 -0.03 0.00 -0.18 -0.04 1.68 1.43 3jyvH1 LYS 124 HE2 -0.01 -0.04 -0.07 -0.04 2.99 2.83 3jyvH1 LYS 124 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3jyvH1 ILE 125 H -0.09 0.32 0.20 -0.55 8.25 8.14 3jyvH1 ILE 125 HA -0.10 0.03 0.94 -0.75 4.18 4.30 3jyvH1 ILE 125 HB -0.08 -0.01 -0.00 -0.04 1.89 1.76 3jyvH1 ILE 125 HG12 -0.18 0.17 -0.04 -0.04 1.49 1.39 3jyvH1 ILE 125 HG13 -0.03 0.05 -0.01 -0.04 1.21 1.18 3jyvH1 ILE 125 HG23 -0.25 0.01 -0.14 -0.04 0.93 0.51 3jyvH1 ILE 125 HD13 -0.33 -0.01 -0.09 -0.04 0.88 0.40 3jyvH1 LEU 126 H -0.07 0.38 0.27 -0.55 8.37 8.40 3jyvH1 LEU 126 HA -0.01 0.25 1.00 -0.75 4.35 4.84 3jyvH1 LEU 126 HB2 -0.08 -0.04 0.10 -0.04 1.64 1.58 3jyvH1 LEU 126 HB3 0.08 -0.01 -0.04 -0.04 1.64 1.63 3jyvH1 LEU 126 HG 0.00 -0.08 -0.26 -0.04 1.64 1.26 3jyvH1 LEU 126 HD13 0.19 -0.01 -0.10 -0.04 0.93 0.97 3jyvH1 LEU 126 HD23 0.03 0.05 -0.00 -0.04 0.89 0.92 3jyvH1 GLY 127 H -0.12 0.30 0.35 -0.55 8.43 8.41 3jyvH1 GLY 127 HA2 0.00 0.07 0.76 -0.51 4.01 4.33 3jyvH1 GLY 127 HA3 -0.11 0.07 0.30 -0.51 4.01 3.76 3jyvH1 PHE 128 H -0.43 0.64 0.35 -0.55 8.34 8.34 3jyvH1 PHE 128 HA -0.13 0.09 1.04 -0.75 4.62 4.87 3jyvH1 PHE 128 HB2 0.02 0.09 -0.03 -0.04 3.15 3.19 3jyvH1 PHE 128 HB3 0.01 -0.07 -0.07 -0.04 3.06 2.89 3jyvH1 PHE 128 HD2 0.06 -0.04 -0.23 -0.04 7.28 7.03 3jyvH1 PHE 128 HE2 -0.00 0.06 -0.26 -0.04 7.38 7.13 3jyvH1 PHE 128 HZ 0.05 -0.00 -0.20 -0.04 7.32 7.13 3jyvH1 VAL 129 H -0.15 0.63 0.35 -0.55 8.24 8.53 3jyvH1 VAL 129 HA -0.19 0.12 0.75 -0.75 4.13 4.06 3jyvH1 VAL 129 HB -0.96 -0.05 0.04 -0.04 2.12 1.11 3jyvH1 VAL 129 HG13 -0.14 -0.00 -0.08 -0.04 0.97 0.71 3jyvH1 VAL 129 HG23 -0.06 -0.02 -0.21 -0.04 0.95 0.62 3jyvH1 TYR 130 H -0.23 0.44 0.04 -0.55 8.29 7.99 3jyvH1 TYR 130 HA -0.01 0.08 0.20 -0.75 4.56 4.07 3jyvH1 TYR 130 HB2 0.06 0.02 -0.01 -0.04 3.06 3.09 3jyvH1 TYR 130 HB3 0.02 0.11 0.06 -0.04 2.98 3.13 3jyvH1 TYR 130 HD2 0.07 -0.03 -0.06 -0.04 7.15 7.09 3jyvH1 TYR 130 HE2 -0.08 0.08 0.02 -0.04 6.85 6.84