============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 12 1.000 15.226 1.537 6.621 -99.200 -91.000 TYR 34 0.840 14.208 -10.167 7.304 -99.200 -91.000 TYR 39 0.840 15.425 -17.368 11.244 -99.200 -91.000 TYR 40 0.840 18.195 -24.996 10.922 -99.200 -91.000 PHE 43 1.000 21.453 -29.143 22.556 -99.200 -91.000 PHE 46 1.000 12.644 -25.593 10.402 -99.200 -91.000 PHE 62 1.000 11.046 -4.615 17.417 -99.200 -91.000 TYR 70 0.840 22.472 -22.857 13.395 -99.200 -91.000 TYR 82 0.840 27.073 -4.737 -2.360 -99.200 -91.000 TYR 86 0.840 14.922 -7.936 -0.102 -99.200 -91.000 TYR 87 0.840 19.954 -1.535 -0.852 -99.200 -91.000 PHE 88 1.000 12.793 -1.444 3.297 -99.200 -91.000 PHE 94 1.000 11.074 -3.160 -1.963 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oyvI1 LYS 1 HA -0.01 -0.10 0.23 -0.75 4.32 3.68 1oyvI1 LYS 1 HB2 -0.00 -0.02 0.06 -0.04 1.87 1.87 1oyvI1 LYS 1 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.78 1oyvI1 LYS 1 HG2 -0.02 0.01 -0.33 -0.04 1.46 1.08 1oyvI1 LYS 1 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.35 1oyvI1 LYS 1 HD2 -0.00 0.05 -0.04 -0.04 1.69 1.65 1oyvI1 LYS 1 HD3 -0.01 -0.02 -0.11 -0.04 1.68 1.49 1oyvI1 LYS 1 HE2 -0.03 -0.01 -0.30 -0.04 2.99 2.61 1oyvI1 LYS 1 HE3 -0.04 -0.05 -0.11 -0.04 2.99 2.75 1oyvI1 ALA 2 H -0.01 0.14 0.13 -0.55 8.40 8.11 1oyvI1 ALA 2 HA -0.02 0.19 0.89 -0.75 4.34 4.64 1oyvI1 ALA 2 HB3 -0.01 -0.00 0.01 -0.04 1.41 1.36 1oyvI1 CYS 3 H -0.03 0.23 0.11 -0.55 8.50 8.26 1oyvI1 CYS 3 HA -0.04 0.16 0.91 -0.75 4.58 4.86 1oyvI1 CYS 3 HB2 -0.05 0.05 -0.08 -0.04 2.97 2.85 1oyvI1 CYS 3 HB3 -0.06 -0.05 -0.00 -0.04 2.97 2.81 1oyvI1 THR 4 H -0.04 0.08 0.13 -0.55 8.28 7.91 1oyvI1 THR 4 HA -0.03 0.06 0.47 -0.75 4.39 4.14 1oyvI1 THR 4 HB -0.03 -0.02 0.03 -0.04 4.32 4.26 1oyvI1 THR 4 HG23 -0.03 0.02 0.05 -0.04 1.22 1.22 1oyvI1 ARG 5 H -0.03 0.11 0.15 -0.55 8.46 8.14 1oyvI1 ARG 5 HA -0.04 0.23 0.63 -0.75 4.34 4.41 1oyvI1 ARG 5 HB2 -0.02 -0.05 0.17 -0.04 1.90 1.96 1oyvI1 ARG 5 HB3 -0.02 -0.01 0.23 -0.04 1.80 1.96 1oyvI1 ARG 5 HG2 -0.02 0.08 0.01 -0.04 1.67 1.69 1oyvI1 ARG 5 HG3 -0.02 -0.03 0.05 -0.04 1.67 1.63 1oyvI1 ARG 5 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.14 1oyvI1 ARG 5 HD3 -0.03 0.08 0.02 -0.04 3.22 3.24 1oyvI1 GLU 6 H -0.04 0.11 -0.63 -0.55 8.60 7.50 1oyvI1 GLU 6 HA -0.03 0.12 0.63 -0.75 4.29 4.25 1oyvI1 GLU 6 HB2 -0.03 0.02 0.04 -0.04 2.09 2.08 1oyvI1 GLU 6 HB3 -0.03 -0.08 -0.03 -0.04 1.99 1.81 1oyvI1 GLU 6 HG2 -0.04 0.06 -0.74 -0.04 2.34 1.58 1oyvI1 GLU 6 HG3 -0.04 0.01 -0.16 -0.04 2.34 2.11 1oyvI1 CYS 7 H -0.03 0.12 0.12 -0.55 8.50 8.17 1oyvI1 CYS 7 HA -0.04 0.22 0.80 -0.75 4.58 4.81 1oyvI1 CYS 7 HB2 -0.02 0.02 0.07 -0.04 2.97 3.00 1oyvI1 CYS 7 HB3 -0.02 -0.04 0.16 -0.04 2.97 3.02 1oyvI1 GLY 8 H -0.06 0.27 -0.08 -0.55 8.43 8.01 1oyvI1 GLY 8 HA2 -0.05 0.05 0.37 -0.51 4.01 3.87 1oyvI1 GLY 8 HA3 -0.08 0.09 0.08 -0.51 4.01 3.60 1oyvI1 ASN 9 H -0.04 0.08 0.02 -0.55 8.53 8.04 1oyvI1 ASN 9 HA -0.01 0.35 0.92 -0.75 4.76 5.27 1oyvI1 ASN 9 HB2 -0.01 0.03 -0.06 -0.04 2.88 2.80 1oyvI1 ASN 9 HB3 -0.01 -0.06 0.15 -0.04 2.79 2.82 1oyvI1 ASN 9 HD21 0.01 -0.03 0.04 -0.04 7.03 7.02 1oyvI1 ASN 9 HD22 0.00 -0.04 0.08 -0.04 7.74 7.74 1oyvI1 LEU 10 H -0.03 0.17 -0.18 -0.55 8.37 7.78 1oyvI1 LEU 10 HA -0.01 0.01 0.57 -0.75 4.35 4.16 1oyvI1 LEU 10 HB2 -0.01 0.04 -0.08 -0.04 1.64 1.55 1oyvI1 LEU 10 HB3 0.04 0.10 -0.02 -0.04 1.64 1.72 1oyvI1 LEU 10 HG -0.10 -0.10 -0.07 -0.04 1.64 1.33 1oyvI1 LEU 10 HD13 -0.26 -0.00 -0.27 -0.04 0.93 0.36 1oyvI1 LEU 10 HD23 -0.08 -0.01 -0.22 -0.04 0.89 0.53 1oyvI1 GLY 11 H 0.02 0.61 0.68 -0.55 8.43 9.19 1oyvI1 GLY 11 HA2 0.15 0.08 0.53 -0.51 4.01 4.26 1oyvI1 GLY 11 HA3 0.19 0.02 0.02 -0.51 4.01 3.73 1oyvI1 PHE 12 H -0.14 0.36 0.22 -0.55 8.34 8.23 1oyvI1 PHE 12 HA 0.12 0.16 0.54 -0.75 4.62 4.69 1oyvI1 PHE 12 HB2 0.06 -0.01 0.10 -0.04 3.15 3.25 1oyvI1 PHE 12 HB3 0.05 0.13 -0.14 -0.04 3.06 3.06 1oyvI1 PHE 12 HD2 0.00 0.00 -0.34 -0.04 7.28 6.91 1oyvI1 PHE 12 HE2 -0.30 -0.03 -0.09 -0.04 7.38 6.91 1oyvI1 PHE 12 HZ -0.29 0.05 -0.05 -0.04 7.32 6.99 1oyvI1 GLY 13 H 0.31 0.26 0.18 -0.55 8.43 8.64 1oyvI1 GLY 13 HA2 0.04 0.29 1.03 -0.51 4.01 4.85 1oyvI1 GLY 13 HA3 -0.01 -0.01 0.33 -0.51 4.01 3.81 1oyvI1 ILE 14 H 0.09 0.55 0.31 -0.55 8.25 8.66 1oyvI1 ILE 14 HA 0.09 0.17 0.95 -0.75 4.18 4.63 1oyvI1 ILE 14 HB 0.27 -0.03 0.19 -0.04 1.89 2.28 1oyvI1 ILE 14 HG12 0.30 -0.05 -0.21 -0.04 1.49 1.48 1oyvI1 ILE 14 HG13 0.14 0.04 -0.06 -0.04 1.21 1.29 1oyvI1 ILE 14 HG23 -0.04 0.01 -0.09 -0.04 0.93 0.78 1oyvI1 ILE 14 HD13 0.15 0.05 -0.11 -0.04 0.88 0.93 1oyvI1 CYS 15 H 0.01 0.20 0.07 -0.55 8.50 8.23 1oyvI1 CYS 15 HA 0.04 0.34 1.28 -0.75 4.58 5.48 1oyvI1 CYS 15 HB2 0.02 -0.05 0.16 -0.04 2.97 3.05 1oyvI1 CYS 15 HB3 0.02 0.18 -0.03 -0.04 2.97 3.09 1oyvI1 PRO 16 HA -0.12 -0.01 0.35 -0.51 4.44 4.15 1oyvI1 PRO 16 HB2 0.01 0.04 0.18 -0.04 2.28 2.47 1oyvI1 PRO 16 HB3 -0.06 -0.02 0.04 -0.04 2.02 1.94 1oyvI1 PRO 16 HG2 -0.18 0.03 0.04 -0.04 2.03 1.88 1oyvI1 PRO 16 HG3 -0.97 0.00 -0.00 -0.04 2.03 1.02 1oyvI1 PRO 16 HD2 0.19 0.26 0.14 -0.04 3.68 4.24 1oyvI1 PRO 16 HD3 0.04 0.13 -0.08 -0.04 3.65 3.69 1oyvI1 ARG 17 H 0.02 0.22 0.36 -0.55 8.46 8.51 1oyvI1 ARG 17 HA 0.02 0.11 0.89 -0.75 4.34 4.62 1oyvI1 ARG 17 HB2 0.02 0.09 0.02 -0.04 1.90 1.98 1oyvI1 ARG 17 HB3 0.03 -0.06 0.13 -0.04 1.80 1.86 1oyvI1 ARG 17 HG2 0.02 0.12 -0.02 -0.04 1.67 1.75 1oyvI1 ARG 17 HG3 0.01 -0.01 0.06 -0.04 1.67 1.69 1oyvI1 ARG 17 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 1oyvI1 ARG 17 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 1oyvI1 SER 18 H 0.03 0.12 0.11 -0.55 8.46 8.18 1oyvI1 SER 18 HA 0.03 -0.01 0.29 -0.75 4.49 4.05 1oyvI1 SER 18 HB2 0.06 0.40 -0.05 -0.04 3.95 4.32 1oyvI1 SER 18 HB3 0.02 -0.23 0.07 -0.04 3.93 3.74 1oyvI1 GLU 19 H 0.09 0.10 0.25 -0.55 8.60 8.49 1oyvI1 GLU 19 HA 0.07 0.11 0.47 -0.75 4.29 4.18 1oyvI1 GLU 19 HB2 0.05 -0.12 0.18 -0.04 2.09 2.15 1oyvI1 GLU 19 HB3 0.05 0.20 -0.03 -0.04 1.99 2.16 1oyvI1 GLU 19 HG2 0.08 0.12 -0.14 -0.04 2.34 2.35 1oyvI1 GLU 19 HG3 0.08 -0.06 -0.13 -0.04 2.34 2.19 1oyvI1 GLY 20 H 0.05 0.09 0.17 -0.55 8.43 8.19 1oyvI1 GLY 20 HA2 0.05 0.17 0.46 -0.51 4.01 4.18 1oyvI1 GLY 20 HA3 0.14 0.16 0.87 -0.51 4.01 4.67 1oyvI1 SER 21 H 0.04 0.60 0.05 -0.55 8.46 8.60 1oyvI1 SER 21 HA -0.30 0.16 0.49 -0.75 4.49 4.08 1oyvI1 SER 21 HB2 -0.13 -0.00 0.10 -0.04 3.95 3.87 1oyvI1 SER 21 HB3 -0.10 0.10 -0.13 -0.04 3.93 3.75 1oyvI1 PRO 22 HA 0.01 0.04 0.42 -0.51 4.44 4.40 1oyvI1 PRO 22 HB2 -0.08 -0.05 0.12 -0.04 2.28 2.22 1oyvI1 PRO 22 HB3 -0.11 0.25 0.21 -0.04 2.02 2.33 1oyvI1 PRO 22 HG2 -0.11 0.04 0.09 -0.04 2.03 2.01 1oyvI1 PRO 22 HG3 -0.07 0.06 0.05 -0.04 2.03 2.03 1oyvI1 PRO 22 HD2 -0.14 0.07 0.17 -0.04 3.68 3.74 1oyvI1 PRO 22 HD3 -0.35 0.15 0.15 -0.04 3.65 3.57 1oyvI1 LEU 23 H -0.06 0.10 -0.12 -0.55 8.37 7.75 1oyvI1 LEU 23 HA -0.04 0.17 0.62 -0.75 4.35 4.35 1oyvI1 LEU 23 HB2 -0.04 -0.04 0.06 -0.04 1.64 1.58 1oyvI1 LEU 23 HB3 -0.03 0.03 0.09 -0.04 1.64 1.69 1oyvI1 LEU 23 HG -0.03 0.02 0.05 -0.04 1.64 1.63 1oyvI1 LEU 23 HD13 -0.06 0.01 -0.11 -0.04 0.93 0.74 1oyvI1 LEU 23 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.83 1oyvI1 ASN 24 H -0.02 0.16 -0.77 -0.55 8.53 7.36 1oyvI1 ASN 24 HA -0.00 0.19 0.73 -0.75 4.76 4.92 1oyvI1 ASN 24 HB2 -0.01 -0.05 -0.23 -0.04 2.88 2.55 1oyvI1 ASN 24 HB3 -0.01 -0.12 0.12 -0.04 2.79 2.75 1oyvI1 ASN 24 HD21 -0.00 0.00 -0.00 -0.04 7.03 6.99 1oyvI1 ASN 24 HD22 -0.01 -0.05 -0.02 -0.04 7.74 7.63 1oyvI1 PRO 25 HA 0.07 0.32 0.73 -0.51 4.44 5.06 1oyvI1 PRO 25 HB2 0.03 0.21 0.15 -0.04 2.28 2.62 1oyvI1 PRO 25 HB3 0.03 -0.07 0.23 -0.04 2.02 2.17 1oyvI1 PRO 25 HG2 0.01 -0.02 0.08 -0.04 2.03 2.06 1oyvI1 PRO 25 HG3 0.00 -0.01 0.07 -0.04 2.03 2.05 1oyvI1 PRO 25 HD2 0.00 0.08 -0.01 -0.04 3.68 3.72 1oyvI1 PRO 25 HD3 -0.00 0.22 -0.13 -0.04 3.65 3.70 1oyvI1 ILE 26 H 0.08 0.61 0.32 -0.55 8.25 8.72 1oyvI1 ILE 26 HA 0.04 0.07 0.58 -0.75 4.18 4.11 1oyvI1 ILE 26 HB 0.07 -0.05 0.00 -0.04 1.89 1.86 1oyvI1 ILE 26 HG12 0.11 0.12 -0.33 -0.04 1.49 1.34 1oyvI1 ILE 26 HG13 0.07 -0.06 -0.66 -0.04 1.21 0.51 1oyvI1 ILE 26 HG23 0.10 0.02 -0.05 -0.04 0.93 0.95 1oyvI1 ILE 26 HD13 0.21 0.00 -0.25 -0.04 0.88 0.80 1oyvI1 CYS 27 H 0.01 0.17 0.09 -0.55 8.50 8.22 1oyvI1 CYS 27 HA -0.01 0.17 0.87 -0.75 4.58 4.85 1oyvI1 CYS 27 HB2 -0.02 0.06 -0.04 -0.04 2.97 2.94 1oyvI1 CYS 27 HB3 -0.03 -0.01 0.12 -0.04 2.97 3.02 1oyvI1 ILE 28 H -0.05 0.27 0.19 -0.55 8.25 8.11 1oyvI1 ILE 28 HA -0.09 0.11 0.36 -0.75 4.18 3.81 1oyvI1 ILE 28 HB -0.03 0.18 -0.39 -0.04 1.89 1.60 1oyvI1 ILE 28 HG12 -0.32 0.08 -0.13 -0.04 1.49 1.08 1oyvI1 ILE 28 HG13 -0.14 -0.02 0.02 -0.04 1.21 1.02 1oyvI1 ILE 28 HG23 -0.14 -0.01 -0.46 -0.04 0.93 0.28 1oyvI1 ILE 28 HD13 -0.05 0.03 -0.20 -0.04 0.88 0.62 1oyvI1 ASN 29 H -0.17 0.23 0.12 -0.55 8.53 8.17 1oyvI1 ASN 29 HA -0.16 0.19 0.77 -0.75 4.76 4.80 1oyvI1 ASN 29 HB2 -0.10 -0.08 0.12 -0.04 2.88 2.78 1oyvI1 ASN 29 HB3 -0.07 0.19 -0.07 -0.04 2.79 2.80 1oyvI1 ASN 29 HD21 0.04 0.41 0.09 -0.04 7.03 7.54 1oyvI1 ASN 29 HD22 -0.01 0.16 -0.03 -0.04 7.74 7.83 1oyvI1 CYS 30 H -0.18 0.19 0.08 -0.55 8.50 8.04 1oyvI1 CYS 30 HA -0.34 0.09 0.24 -0.75 4.58 3.81 1oyvI1 CYS 30 HB2 -0.12 -0.03 0.05 -0.04 2.97 2.83 1oyvI1 CYS 30 HB3 -0.13 0.13 -0.01 -0.04 2.97 2.92 1oyvI1 CYS 31 H -0.12 0.00 -0.29 -0.55 8.50 7.54 1oyvI1 CYS 31 HA -0.10 0.14 0.46 -0.75 4.58 4.33 1oyvI1 CYS 31 HB2 -0.07 -0.01 0.09 -0.04 2.97 2.94 1oyvI1 CYS 31 HB3 -0.07 -0.10 0.11 -0.04 2.97 2.86 1oyvI1 SER 32 H -0.13 0.01 -0.08 -0.55 8.46 7.71 1oyvI1 SER 32 HA -0.16 0.15 0.44 -0.75 4.49 4.17 1oyvI1 SER 32 HB2 -0.09 0.04 0.08 -0.04 3.95 3.94 1oyvI1 SER 32 HB3 0.00 -0.01 0.04 -0.04 3.93 3.93 1oyvI1 GLY 33 H -0.29 0.09 -0.67 -0.55 8.43 7.01 1oyvI1 GLY 33 HA2 -0.28 0.03 0.34 -0.51 4.01 3.59 1oyvI1 GLY 33 HA3 -0.47 -0.00 0.16 -0.51 4.01 3.19 1oyvI1 TYR 34 H 0.32 0.07 0.08 -0.55 8.29 8.22 1oyvI1 TYR 34 HA 0.03 0.38 0.85 -0.75 4.56 5.07 1oyvI1 TYR 34 HB2 0.12 -0.11 0.06 -0.04 3.06 3.09 1oyvI1 TYR 34 HB3 0.04 0.13 0.00 -0.04 2.98 3.12 1oyvI1 TYR 34 HD2 0.03 -0.01 -0.06 -0.04 7.15 7.06 1oyvI1 TYR 34 HE2 0.01 -0.02 -0.16 -0.04 6.85 6.65 1oyvI1 LYS 35 H 0.11 0.70 0.22 -0.55 8.42 8.90 1oyvI1 LYS 35 HA 0.08 0.21 0.49 -0.75 4.32 4.35 1oyvI1 LYS 35 HB2 0.05 -0.05 0.06 -0.04 1.87 1.89 1oyvI1 LYS 35 HB3 0.04 -0.09 -0.01 -0.04 1.79 1.69 1oyvI1 LYS 35 HG2 0.02 0.20 -0.05 -0.04 1.46 1.59 1oyvI1 LYS 35 HG3 0.01 0.14 -0.49 -0.04 1.46 1.08 1oyvI1 LYS 35 HD2 0.00 -0.07 -0.17 -0.04 1.69 1.42 1oyvI1 LYS 35 HD3 0.01 -0.09 -0.06 -0.04 1.68 1.49 1oyvI1 LYS 35 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1oyvI1 LYS 35 HE3 -0.01 0.15 -0.14 -0.04 2.99 2.94 1oyvI1 GLY 36 H 0.07 0.16 0.19 -0.55 8.43 8.31 1oyvI1 GLY 36 HA2 0.05 -0.03 0.38 -0.51 4.01 3.90 1oyvI1 GLY 36 HA3 0.06 0.17 0.69 -0.51 4.01 4.42 1oyvI1 CYS 37 H 0.10 0.39 -0.27 -0.55 8.50 8.18 1oyvI1 CYS 37 HA -0.02 0.22 1.11 -0.75 4.58 5.13 1oyvI1 CYS 37 HB2 0.11 0.10 0.08 -0.04 2.97 3.22 1oyvI1 CYS 37 HB3 -0.28 -0.06 -0.10 -0.04 2.97 2.50 1oyvI1 ASN 38 H -0.17 0.79 0.44 -0.55 8.53 9.05 1oyvI1 ASN 38 HA -0.03 0.22 1.13 -0.75 4.76 5.32 1oyvI1 ASN 38 HB2 0.05 0.01 0.13 -0.04 2.88 3.03 1oyvI1 ASN 38 HB3 -0.05 -0.02 0.00 -0.04 2.79 2.68 1oyvI1 ASN 38 HD21 0.04 -0.00 -0.09 -0.04 7.03 6.94 1oyvI1 ASN 38 HD22 0.10 0.01 -0.04 -0.04 7.74 7.77 1oyvI1 TYR 39 H -0.33 0.64 0.38 -0.55 8.29 8.43 1oyvI1 TYR 39 HA -0.35 0.28 1.20 -0.75 4.56 4.94 1oyvI1 TYR 39 HB2 -0.32 -0.08 0.02 -0.04 3.06 2.64 1oyvI1 TYR 39 HB3 -0.23 0.07 -0.05 -0.04 2.98 2.73 1oyvI1 TYR 39 HD2 -0.13 0.12 -0.26 -0.04 7.15 6.84 1oyvI1 TYR 39 HE2 -0.01 0.05 -0.18 -0.04 6.85 6.67 1oyvI1 TYR 40 H -0.38 0.59 0.30 -0.55 8.29 8.25 1oyvI1 TYR 40 HA -0.18 0.26 0.95 -0.75 4.56 4.84 1oyvI1 TYR 40 HB2 -1.06 0.01 -0.09 -0.04 3.06 1.87 1oyvI1 TYR 40 HB3 -0.12 -0.09 -0.25 -0.04 2.98 2.47 1oyvI1 TYR 40 HD2 -0.27 0.02 -0.47 -0.04 7.15 6.39 1oyvI1 TYR 40 HE2 0.15 -0.01 -0.12 -0.04 6.85 6.84 1oyvI1 ASN 41 H 0.12 0.35 0.21 -0.55 8.53 8.67 1oyvI1 ASN 41 HA 0.04 0.21 0.84 -0.75 4.76 5.10 1oyvI1 ASN 41 HB2 0.09 -0.03 0.24 -0.04 2.88 3.13 1oyvI1 ASN 41 HB3 0.06 0.20 0.19 -0.04 2.79 3.20 1oyvI1 ASN 41 HD21 0.24 0.00 0.01 -0.04 7.03 7.25 1oyvI1 ASN 41 HD22 0.16 0.10 0.05 -0.04 7.74 8.01 1oyvI1 SER 42 H -0.00 0.27 0.14 -0.55 8.46 8.32 1oyvI1 SER 42 HA -0.00 0.08 0.39 -0.75 4.49 4.20 1oyvI1 SER 42 HB2 -0.37 0.02 0.10 -0.04 3.95 3.66 1oyvI1 SER 42 HB3 -0.14 0.13 0.16 -0.04 3.93 4.05 1oyvI1 PHE 43 H 0.12 -0.02 -0.45 -0.55 8.34 7.44 1oyvI1 PHE 43 HA 0.06 0.25 0.82 -0.75 4.62 5.00 1oyvI1 PHE 43 HB2 0.06 -0.05 0.02 -0.04 3.15 3.14 1oyvI1 PHE 43 HB3 0.05 0.04 0.14 -0.04 3.06 3.25 1oyvI1 PHE 43 HD2 0.03 0.01 0.00 -0.04 7.28 7.28 1oyvI1 PHE 43 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1oyvI1 PHE 43 HZ 0.02 0.01 -0.03 -0.04 7.32 7.29 1oyvI1 GLY 44 H 0.24 0.58 -0.24 -0.55 8.43 8.46 1oyvI1 GLY 44 HA2 0.26 0.04 0.22 -0.51 4.01 4.02 1oyvI1 GLY 44 HA3 0.14 0.11 0.40 -0.51 4.01 4.15 1oyvI1 LYS 45 H 0.22 -0.07 -0.27 -0.55 8.42 7.74 1oyvI1 LYS 45 HA 0.21 0.14 0.70 -0.75 4.32 4.61 1oyvI1 LYS 45 HB2 0.14 0.05 -0.00 -0.04 1.87 2.02 1oyvI1 LYS 45 HB3 0.18 -0.14 0.06 -0.04 1.79 1.85 1oyvI1 LYS 45 HG2 0.11 0.09 -0.28 -0.04 1.46 1.34 1oyvI1 LYS 45 HG3 0.14 0.03 -0.02 -0.04 1.46 1.57 1oyvI1 LYS 45 HD2 0.07 -0.01 -0.00 -0.04 1.69 1.71 1oyvI1 LYS 45 HD3 0.09 -0.07 -0.01 -0.04 1.68 1.65 1oyvI1 LYS 45 HE2 0.05 0.00 -0.01 -0.04 2.99 3.00 1oyvI1 LYS 45 HE3 0.07 0.06 0.00 -0.04 2.99 3.08 1oyvI1 PHE 46 H 0.40 0.13 0.16 -0.55 8.34 8.47 1oyvI1 PHE 46 HA 0.05 0.07 0.41 -0.75 4.62 4.39 1oyvI1 PHE 46 HB2 0.25 0.02 0.10 -0.04 3.15 3.48 1oyvI1 PHE 46 HB3 0.08 -0.01 0.07 -0.04 3.06 3.16 1oyvI1 PHE 46 HD2 -0.21 0.02 -0.16 -0.04 7.28 6.89 1oyvI1 PHE 46 HE2 -0.12 0.01 -0.12 -0.04 7.38 7.11 1oyvI1 PHE 46 HZ -0.05 -0.02 -0.29 -0.04 7.32 6.92 1oyvI1 ILE 47 H -1.09 0.38 0.41 -0.55 8.25 7.40 1oyvI1 ILE 47 HA -0.23 0.18 1.00 -0.75 4.18 4.38 1oyvI1 ILE 47 HB -0.31 0.05 -0.00 -0.04 1.89 1.59 1oyvI1 ILE 47 HG12 -0.13 0.08 -0.17 -0.04 1.49 1.23 1oyvI1 ILE 47 HG13 -0.09 0.08 -0.22 -0.04 1.21 0.94 1oyvI1 ILE 47 HG23 -0.14 -0.03 -0.12 -0.04 0.93 0.59 1oyvI1 ILE 47 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.76 1oyvI1 CYS 48 H -1.19 0.26 0.35 -0.55 8.50 7.37 1oyvI1 CYS 48 HA -0.28 0.07 0.38 -0.75 4.58 4.00 1oyvI1 CYS 48 HB2 -0.10 0.06 0.15 -0.04 2.97 3.04 1oyvI1 CYS 48 HB3 -0.18 0.24 0.01 -0.04 2.97 3.00 1oyvI1 GLU 49 H 0.08 0.19 0.17 -0.55 8.60 8.50 1oyvI1 GLU 49 HA 0.17 0.24 1.07 -0.75 4.29 5.01 1oyvI1 GLU 49 HB2 0.21 -0.07 0.04 -0.04 2.09 2.23 1oyvI1 GLU 49 HB3 0.12 -0.03 0.08 -0.04 1.99 2.13 1oyvI1 GLU 49 HG2 0.09 0.30 -0.05 -0.04 2.34 2.64 1oyvI1 GLU 49 HG3 0.11 0.11 0.11 -0.04 2.34 2.63 1oyvI1 GLY 50 H 0.27 0.60 0.19 -0.55 8.43 8.95 1oyvI1 GLY 50 HA2 -0.02 -0.07 0.12 -0.51 4.01 3.54 1oyvI1 GLY 50 HA3 0.16 0.10 -0.54 -0.51 4.01 3.23 1oyvI1 GLU 51 H -0.11 0.39 0.20 -0.55 8.60 8.53 1oyvI1 GLU 51 HA -0.02 0.08 0.74 -0.75 4.29 4.34 1oyvI1 GLU 51 HB2 -0.09 0.12 0.28 -0.04 2.09 2.36 1oyvI1 GLU 51 HB3 -0.05 -0.08 0.09 -0.04 1.99 1.91 1oyvI1 GLU 51 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.23 1oyvI1 GLU 51 HG3 -0.05 0.13 -0.05 -0.04 2.34 2.33 1oyvI1 SER 52 H -0.14 0.51 0.07 -0.55 8.46 8.36 1oyvI1 SER 52 HA -0.05 0.21 1.08 -0.75 4.49 4.98 1oyvI1 SER 52 HB2 -0.07 0.02 0.08 -0.04 3.95 3.94 1oyvI1 SER 52 HB3 -0.09 -0.05 0.01 -0.04 3.93 3.76 1oyvI1 ASP 53 H -0.01 0.40 0.22 -0.55 8.40 8.45 1oyvI1 ASP 53 HA 0.07 0.08 0.84 -0.75 4.63 4.87 1oyvI1 ASP 53 HB2 -0.08 -0.08 0.08 -0.04 2.71 2.60 1oyvI1 ASP 53 HB3 -0.02 -0.04 -0.10 -0.04 2.70 2.51 1oyvI1 PRO 54 HA 0.16 0.03 0.31 -0.51 4.44 4.43 1oyvI1 PRO 54 HB2 -0.39 -0.03 0.01 -0.04 2.28 1.83 1oyvI1 PRO 54 HB3 -0.57 0.03 0.08 -0.04 2.02 1.52 1oyvI1 PRO 54 HG2 -0.60 -0.08 0.10 -0.04 2.03 1.41 1oyvI1 PRO 54 HG3 -2.01 0.06 0.06 -0.04 2.03 0.10 1oyvI1 PRO 54 HD2 -0.18 0.11 0.25 -0.04 3.68 3.81 1oyvI1 PRO 54 HD3 -0.22 0.13 0.15 -0.04 3.65 3.67 1oyvI1 LYS 55 H -0.37 0.03 -0.06 -0.55 8.42 7.46 1oyvI1 LYS 55 HA -0.32 -0.03 0.44 -0.75 4.32 3.65 1oyvI1 LYS 55 HB2 -0.32 0.01 0.01 -0.04 1.87 1.54 1oyvI1 LYS 55 HB3 -0.36 -0.00 0.02 -0.04 1.79 1.41 1oyvI1 LYS 55 HG2 -2.11 -0.00 -0.03 -0.04 1.46 -0.72 1oyvI1 LYS 55 HG3 -1.52 -0.06 -0.01 -0.04 1.46 -0.17 1oyvI1 LYS 55 HD2 -0.31 0.02 -0.02 -0.04 1.69 1.34 1oyvI1 LYS 55 HD3 -0.46 -0.01 -0.04 -0.04 1.68 1.13 1oyvI1 LYS 55 HE2 -0.19 -0.03 -0.00 -0.04 2.99 2.73 1oyvI1 LYS 55 HE3 -0.22 0.01 0.00 -0.04 2.99 2.74 1oyvI1 ARG 56 H 0.00 -0.01 0.14 -0.55 8.46 8.04 1oyvI1 ARG 56 HA 0.02 -0.02 0.43 -0.75 4.34 4.03 1oyvI1 ARG 56 HB2 -0.03 0.21 0.16 -0.04 1.90 2.19 1oyvI1 ARG 56 HB3 -0.01 -0.00 0.07 -0.04 1.80 1.81 1oyvI1 ARG 56 HG2 -0.01 -0.02 -0.00 -0.04 1.67 1.60 1oyvI1 ARG 56 HG3 -0.06 -0.10 -0.32 -0.04 1.67 1.15 1oyvI1 ARG 56 HD2 -0.02 -0.04 -0.04 -0.04 3.22 3.07 1oyvI1 ARG 56 HD3 -0.03 0.02 -0.06 -0.04 3.22 3.11 1oyvI1 PRO 57 HA 0.03 0.24 0.74 -0.51 4.44 4.94 1oyvI1 PRO 57 HB2 0.05 -0.01 0.03 -0.04 2.28 2.31 1oyvI1 PRO 57 HB3 0.10 0.09 0.04 -0.04 2.02 2.21 1oyvI1 PRO 57 HG2 0.05 -0.02 -0.00 -0.04 2.03 2.02 1oyvI1 PRO 57 HG3 0.10 0.05 0.06 -0.04 2.03 2.19 1oyvI1 PRO 57 HD2 0.06 0.02 0.24 -0.04 3.68 3.97 1oyvI1 PRO 57 HD3 0.13 0.06 0.17 -0.04 3.65 3.97 1oyvI1 ASN 58 H -0.00 0.28 0.19 -0.55 8.53 8.46 1oyvI1 ASN 58 HA -0.01 0.10 0.65 -0.75 4.76 4.75 1oyvI1 ASN 58 HB2 -0.02 -0.06 0.10 -0.04 2.88 2.86 1oyvI1 ASN 58 HB3 -0.02 0.09 -0.27 -0.04 2.79 2.55 1oyvI1 ASN 58 HD21 -0.05 -0.05 -0.19 -0.04 7.03 6.71 1oyvI1 ASN 58 HD22 -0.04 -0.04 -0.06 -0.04 7.74 7.56 1oyvI1 ALA 59 H -0.04 0.12 0.12 -0.55 8.40 8.06 1oyvI1 ALA 59 HA -0.09 0.13 0.69 -0.75 4.34 4.32 1oyvI1 ALA 59 HB3 -0.09 0.01 0.03 -0.04 1.41 1.32 1oyvI1 CYS 60 H -0.15 0.26 0.19 -0.55 8.50 8.26 1oyvI1 CYS 60 HA -0.06 0.12 0.80 -0.75 4.58 4.68 1oyvI1 CYS 60 HB2 0.06 0.05 -0.03 -0.04 2.97 3.00 1oyvI1 CYS 60 HB3 -0.00 -0.05 0.03 -0.04 2.97 2.90 1oyvI1 THR 61 H -0.04 0.08 0.13 -0.55 8.28 7.90 1oyvI1 THR 61 HA -0.09 0.09 0.48 -0.75 4.39 4.11 1oyvI1 THR 61 HB -0.01 0.02 0.05 -0.04 4.32 4.34 1oyvI1 THR 61 HG23 -0.04 0.02 0.04 -0.04 1.22 1.19 1oyvI1 PHE 62 H 0.07 0.13 0.09 -0.55 8.34 8.08 1oyvI1 PHE 62 HA -0.05 0.25 0.82 -0.75 4.62 4.89 1oyvI1 PHE 62 HB2 -0.03 -0.04 0.16 -0.04 3.15 3.20 1oyvI1 PHE 62 HB3 -0.03 0.01 0.22 -0.04 3.06 3.21 1oyvI1 PHE 62 HD2 -0.04 0.04 -0.15 -0.04 7.28 7.09 1oyvI1 PHE 62 HE2 -0.05 -0.01 -0.03 -0.04 7.38 7.25 1oyvI1 PHE 62 HZ -0.04 0.01 -0.02 -0.04 7.32 7.22 1oyvI1 ASN 63 H 0.07 0.20 -0.47 -0.55 8.53 7.78 1oyvI1 ASN 63 HA 0.02 0.20 0.86 -0.75 4.76 5.09 1oyvI1 ASN 63 HB2 0.00 0.10 0.02 -0.04 2.88 2.96 1oyvI1 ASN 63 HB3 0.02 -0.03 -0.10 -0.04 2.79 2.64 1oyvI1 ASN 63 HD21 -0.02 -0.07 -0.10 -0.04 7.03 6.80 1oyvI1 ASN 63 HD22 -0.01 0.11 -0.10 -0.04 7.74 7.70 1oyvI1 CYS 64 H -0.01 0.13 0.09 -0.55 8.50 8.16 1oyvI1 CYS 64 HA -0.04 0.04 0.50 -0.75 4.58 4.33 1oyvI1 CYS 64 HB2 -0.02 -0.01 0.01 -0.04 2.97 2.92 1oyvI1 CYS 64 HB3 -0.02 0.10 0.05 -0.04 2.97 3.06 1oyvI1 ASP 65 H -0.05 0.47 0.22 -0.55 8.40 8.49 1oyvI1 ASP 65 HA -0.03 0.12 0.73 -0.75 4.63 4.70 1oyvI1 ASP 65 HB2 -0.07 -0.07 0.21 -0.04 2.71 2.73 1oyvI1 ASP 65 HB3 -0.08 0.12 0.31 -0.04 2.70 3.02 1oyvI1 PRO 66 HA -0.01 0.14 0.36 -0.51 4.44 4.42 1oyvI1 PRO 66 HB2 0.00 -0.01 0.01 -0.04 2.28 2.24 1oyvI1 PRO 66 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1oyvI1 PRO 66 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 1oyvI1 PRO 66 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 1oyvI1 PRO 66 HD2 -0.02 0.01 0.20 -0.04 3.68 3.83 1oyvI1 PRO 66 HD3 -0.02 0.35 0.33 -0.04 3.65 4.27 1oyvI1 ASN 67 H -0.02 0.02 -0.40 -0.55 8.53 7.58 1oyvI1 ASN 67 HA 0.01 0.09 0.45 -0.75 4.76 4.55 1oyvI1 ASN 67 HB2 -0.03 -0.03 -0.00 -0.04 2.88 2.77 1oyvI1 ASN 67 HB3 -0.02 0.01 0.04 -0.04 2.79 2.78 1oyvI1 ASN 67 HD21 -0.00 0.02 -0.00 -0.04 7.03 7.00 1oyvI1 ASN 67 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 1oyvI1 ILE 68 H -0.02 0.58 -0.33 -0.55 8.25 7.93 1oyvI1 ILE 68 HA -0.02 0.18 0.87 -0.75 4.18 4.46 1oyvI1 ILE 68 HB -0.04 0.09 0.02 -0.04 1.89 1.91 1oyvI1 ILE 68 HG12 -0.09 0.04 -0.30 -0.04 1.49 1.09 1oyvI1 ILE 68 HG13 -0.08 -0.15 -0.29 -0.04 1.21 0.65 1oyvI1 ILE 68 HG23 0.05 -0.01 -0.30 -0.04 0.93 0.63 1oyvI1 ILE 68 HD13 -0.21 0.00 -0.23 -0.04 0.88 0.39 1oyvI1 ALA 69 H 0.03 0.60 0.39 -0.55 8.40 8.88 1oyvI1 ALA 69 HA 0.07 0.22 0.96 -0.75 4.34 4.83 1oyvI1 ALA 69 HB3 0.15 0.02 -0.17 -0.04 1.41 1.37 1oyvI1 TYR 70 H -0.01 0.29 0.18 -0.55 8.29 8.21 1oyvI1 TYR 70 HA 0.07 0.21 0.88 -0.75 4.56 4.97 1oyvI1 TYR 70 HB2 0.05 0.25 -0.13 -0.04 3.06 3.19 1oyvI1 TYR 70 HB3 0.04 -0.10 -0.74 -0.04 2.98 2.14 1oyvI1 TYR 70 HD2 0.06 0.06 -0.32 -0.04 7.15 6.91 1oyvI1 TYR 70 HE2 -0.00 0.02 -0.15 -0.04 6.85 6.67 1oyvI1 SER 71 H 0.21 0.71 0.37 -0.55 8.46 9.21 1oyvI1 SER 71 HA -0.29 0.26 1.12 -0.75 4.49 4.82 1oyvI1 SER 71 HB2 -0.62 0.00 -0.00 -0.04 3.95 3.29 1oyvI1 SER 71 HB3 -0.01 -0.01 -0.15 -0.04 3.93 3.72 1oyvI1 ARG 72 H -0.22 0.61 0.35 -0.55 8.46 8.65 1oyvI1 ARG 72 HA 0.07 0.11 0.79 -0.75 4.34 4.55 1oyvI1 ARG 72 HB2 0.24 -0.03 0.11 -0.04 1.90 2.17 1oyvI1 ARG 72 HB3 0.13 0.01 0.04 -0.04 1.80 1.94 1oyvI1 ARG 72 HG2 0.37 -0.06 -0.50 -0.04 1.67 1.44 1oyvI1 ARG 72 HG3 0.24 -0.02 -0.11 -0.04 1.67 1.75 1oyvI1 ARG 72 HD2 0.20 0.31 0.12 -0.04 3.22 3.80 1oyvI1 ARG 72 HD3 0.25 -0.02 -0.09 -0.04 3.22 3.32 1oyvI1 CYS 73 H 0.03 0.19 0.10 -0.55 8.50 8.27 1oyvI1 CYS 73 HA 0.01 0.33 1.03 -0.75 4.58 5.19 1oyvI1 CYS 73 HB2 0.03 -0.03 0.08 -0.04 2.97 3.01 1oyvI1 CYS 73 HB3 0.04 0.13 -0.01 -0.04 2.97 3.09 1oyvI1 GLY 86 HA2 0.01 -0.02 0.15 -0.51 4.01 3.64 1oyvI1 GLY 86 HA3 0.02 -0.02 0.16 -0.51 4.01 3.66 1oyvI1 CYS 87 H -0.02 0.60 0.07 -0.55 8.50 8.60 1oyvI1 CYS 87 HA -0.04 -0.15 0.42 -0.75 4.58 4.06 1oyvI1 CYS 87 HB2 -0.02 0.36 0.24 -0.04 2.97 3.51 1oyvI1 CYS 87 HB3 -0.04 -0.04 0.09 -0.04 2.97 2.95 1oyvI1 THR 88 H -0.06 0.20 -0.56 -0.55 8.28 7.30 1oyvI1 THR 88 HA -0.16 0.10 0.54 -0.75 4.39 4.11 1oyvI1 THR 88 HB -0.13 0.07 -0.06 -0.04 4.32 4.16 1oyvI1 THR 88 HG23 -0.03 0.03 -0.13 -0.04 1.22 1.05 1oyvI1 THR 89 H -0.22 0.13 0.15 -0.55 8.28 7.80 1oyvI1 THR 89 HA -0.20 0.22 0.80 -0.75 4.39 4.46 1oyvI1 THR 89 HB -0.12 -0.03 0.13 -0.04 4.32 4.25 1oyvI1 THR 89 HG23 -0.10 0.08 -0.11 -0.04 1.22 1.05 1oyvI1 CYS 90 H -0.17 0.20 0.09 -0.55 8.50 8.06 1oyvI1 CYS 90 HA -0.25 0.10 0.22 -0.75 4.58 3.91 1oyvI1 CYS 90 HB2 -0.11 -0.03 0.05 -0.04 2.97 2.83 1oyvI1 CYS 90 HB3 -0.11 0.15 -0.04 -0.04 2.97 2.94 1oyvI1 CYS 91 H -0.13 0.00 -0.17 -0.55 8.50 7.66 1oyvI1 CYS 91 HA -0.08 0.16 0.49 -0.75 4.58 4.40 1oyvI1 CYS 91 HB2 -0.07 -0.01 0.08 -0.04 2.97 2.93 1oyvI1 CYS 91 HB3 -0.09 -0.06 0.07 -0.04 2.97 2.85 1oyvI1 THR 92 H -0.17 -0.13 -0.26 -0.55 8.28 7.17 1oyvI1 THR 92 HA -0.16 0.16 0.47 -0.75 4.39 4.10 1oyvI1 THR 92 HB -0.16 -0.18 0.17 -0.04 4.32 4.11 1oyvI1 THR 92 HG23 -0.22 0.06 -0.09 -0.04 1.22 0.93 1oyvI1 GLY 93 H -0.32 0.45 -0.24 -0.55 8.43 7.78 1oyvI1 GLY 93 HA2 -0.47 0.04 0.32 -0.51 4.01 3.39 1oyvI1 GLY 93 HA3 -0.50 -0.00 0.18 -0.51 4.01 3.19 1oyvI1 TYR 94 H 0.20 0.10 0.06 -0.55 8.29 8.10 1oyvI1 TYR 94 HA 0.03 0.35 0.78 -0.75 4.56 4.97 1oyvI1 TYR 94 HB2 0.07 -0.08 -0.02 -0.04 3.06 2.98 1oyvI1 TYR 94 HB3 0.03 0.11 -0.11 -0.04 2.98 2.97 1oyvI1 TYR 94 HD2 0.05 0.00 -0.36 -0.04 7.15 6.81 1oyvI1 TYR 94 HE2 0.03 0.04 -0.07 -0.04 6.85 6.80 1oyvI1 LYS 95 H 0.12 0.77 0.03 -0.55 8.42 8.79 1oyvI1 LYS 95 HA -0.02 0.08 0.49 -0.75 4.32 4.11 1oyvI1 LYS 95 HB2 0.00 -0.06 -0.03 -0.04 1.87 1.74 1oyvI1 LYS 95 HB3 0.01 0.17 -0.05 -0.04 1.79 1.88 1oyvI1 LYS 95 HG2 0.07 0.26 0.06 -0.04 1.46 1.82 1oyvI1 LYS 95 HG3 0.03 -0.08 -0.03 -0.04 1.46 1.34 1oyvI1 LYS 95 HD2 0.02 0.10 -0.21 -0.04 1.69 1.57 1oyvI1 LYS 95 HD3 0.04 -0.05 -0.33 -0.04 1.68 1.29 1oyvI1 LYS 95 HE2 0.02 -0.05 -0.05 -0.04 2.99 2.87 1oyvI1 LYS 95 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.91 1oyvI1 GLY 96 H -0.17 0.11 0.29 -0.55 8.43 8.11 1oyvI1 GLY 96 HA2 -0.01 0.00 0.33 -0.51 4.01 3.82 1oyvI1 GLY 96 HA3 0.00 0.20 0.83 -0.51 4.01 4.54 1oyvI1 CYS 97 H -0.23 0.11 0.29 -0.55 8.50 8.12 1oyvI1 CYS 97 HA -0.09 0.34 1.07 -0.75 4.58 5.14 1oyvI1 CYS 97 HB2 -0.12 0.05 -0.09 -0.04 2.97 2.76 1oyvI1 CYS 97 HB3 -0.49 -0.08 -0.31 -0.04 2.97 2.05 1oyvI1 TYR 98 H 0.01 0.68 0.36 -0.55 8.29 8.80 1oyvI1 TYR 98 HA -0.03 0.19 1.10 -0.75 4.56 5.06 1oyvI1 TYR 98 HB2 0.19 -0.01 0.19 -0.04 3.06 3.39 1oyvI1 TYR 98 HB3 0.22 -0.01 0.02 -0.04 2.98 3.16 1oyvI1 TYR 98 HD2 0.04 0.14 0.02 -0.04 7.15 7.31 1oyvI1 TYR 98 HE2 -0.03 0.06 -0.08 -0.04 6.85 6.77 1oyvI1 TYR 99 H -0.11 0.64 0.34 -0.55 8.29 8.61 1oyvI1 TYR 99 HA 0.04 0.28 1.07 -0.75 4.56 5.20 1oyvI1 TYR 99 HB2 -0.22 -0.05 0.01 -0.04 3.06 2.75 1oyvI1 TYR 99 HB3 -0.12 0.04 -0.05 -0.04 2.98 2.81 1oyvI1 TYR 99 HD2 -0.07 0.09 -0.27 -0.04 7.15 6.86 1oyvI1 TYR 99 HE2 -0.03 0.04 -0.09 -0.04 6.85 6.72 1oyvI1 PHE 100 H 0.04 0.61 0.39 -0.55 8.34 8.83 1oyvI1 PHE 100 HA -0.20 0.21 0.82 -0.75 4.62 4.69 1oyvI1 PHE 100 HB2 -1.32 -0.06 -0.03 -0.04 3.15 1.71 1oyvI1 PHE 100 HB3 -0.31 0.01 -0.19 -0.04 3.06 2.52 1oyvI1 PHE 100 HD2 -0.15 0.04 -0.38 -0.04 7.28 6.75 1oyvI1 PHE 100 HE2 0.15 0.08 -0.09 -0.04 7.38 7.49 1oyvI1 PHE 100 HZ 0.16 0.04 -0.14 -0.04 7.32 7.35 1oyvI1 GLY 101 H 0.01 0.43 0.16 -0.55 8.43 8.48 1oyvI1 GLY 101 HA2 0.01 -0.14 0.99 -0.51 4.01 4.35 1oyvI1 GLY 101 HA3 0.00 0.10 0.42 -0.51 4.01 4.03 1oyvI1 LYS 102 H 0.05 0.16 0.11 -0.55 8.42 8.19 1oyvI1 LYS 102 HA 0.13 0.05 0.38 -0.75 4.32 4.13 1oyvI1 LYS 102 HB2 0.05 0.02 0.08 -0.04 1.87 1.98 1oyvI1 LYS 102 HB3 0.07 -0.03 0.07 -0.04 1.79 1.86 1oyvI1 LYS 102 HG2 0.05 0.02 0.04 -0.04 1.46 1.53 1oyvI1 LYS 102 HG3 0.07 0.01 0.07 -0.04 1.46 1.57 1oyvI1 LYS 102 HD2 0.07 -0.10 -0.05 -0.04 1.69 1.57 1oyvI1 LYS 102 HD3 0.04 0.03 0.05 -0.04 1.68 1.75 1oyvI1 LYS 102 HE2 0.04 -0.03 -0.00 -0.04 2.99 2.95 1oyvI1 LYS 102 HE3 0.06 -0.00 -0.02 -0.04 2.99 2.99 1oyvI1 ASP 103 H 0.10 0.11 0.12 -0.55 8.40 8.19 1oyvI1 ASP 103 HA 0.10 0.01 0.32 -0.75 4.63 4.31 1oyvI1 ASP 103 HB2 0.06 -0.04 0.04 -0.04 2.71 2.73 1oyvI1 ASP 103 HB3 0.07 0.07 -0.06 -0.04 2.70 2.75 1oyvI1 GLY 104 H 0.29 -0.04 -0.28 -0.55 8.43 7.85 1oyvI1 GLY 104 HA2 0.15 0.15 0.21 -0.51 4.01 4.00 1oyvI1 GLY 104 HA3 0.35 -0.07 0.25 -0.51 4.01 4.04 1oyvI1 LYS 105 H 0.15 0.21 0.05 -0.55 8.42 8.27 1oyvI1 LYS 105 HA 0.24 0.08 0.94 -0.75 4.32 4.82 1oyvI1 LYS 105 HB2 0.09 -0.03 0.18 -0.04 1.87 2.06 1oyvI1 LYS 105 HB3 0.10 0.01 0.10 -0.04 1.79 1.96 1oyvI1 LYS 105 HG2 0.11 0.30 0.04 -0.04 1.46 1.86 1oyvI1 LYS 105 HG3 0.07 -0.09 0.06 -0.04 1.46 1.46 1oyvI1 LYS 105 HD2 0.14 0.05 0.14 -0.04 1.69 1.97 1oyvI1 LYS 105 HD3 0.08 -0.05 0.04 -0.04 1.68 1.71 1oyvI1 LYS 105 HE2 0.07 -0.03 0.05 -0.04 2.99 3.04 1oyvI1 LYS 105 HE3 0.11 0.03 0.10 -0.04 2.99 3.19 1oyvI1 PHE 106 H 0.33 0.10 0.14 -0.55 8.34 8.35 1oyvI1 PHE 106 HA -0.74 0.05 0.31 -0.75 4.62 3.48 1oyvI1 PHE 106 HB2 -0.09 0.03 0.10 -0.04 3.15 3.14 1oyvI1 PHE 106 HB3 -0.06 -0.02 0.06 -0.04 3.06 3.00 1oyvI1 PHE 106 HD2 -0.50 0.03 -0.18 -0.04 7.28 6.60 1oyvI1 PHE 106 HE2 0.01 0.01 -0.12 -0.04 7.38 7.24 1oyvI1 PHE 106 HZ 0.03 -0.03 -0.21 -0.04 7.32 7.07 1oyvI1 VAL 107 H -1.37 0.31 0.34 -0.55 8.24 6.97 1oyvI1 VAL 107 HA -0.34 0.19 1.02 -0.75 4.13 4.25 1oyvI1 VAL 107 HB -0.36 0.13 0.03 -0.04 2.12 1.88 1oyvI1 VAL 107 HG13 -0.20 -0.03 -0.20 -0.04 0.97 0.50 1oyvI1 VAL 107 HG23 -0.14 0.03 -0.10 -0.04 0.95 0.70 1oyvI1 CYS 108 H -0.92 0.43 0.37 -0.55 8.50 7.83 1oyvI1 CYS 108 HA -0.37 0.11 0.56 -0.75 4.58 4.13 1oyvI1 CYS 108 HB2 -0.12 0.07 0.14 -0.04 2.97 3.02 1oyvI1 CYS 108 HB3 -0.20 0.14 -0.20 -0.04 2.97 2.67 1oyvI1 GLU 109 H -0.01 0.21 0.22 -0.55 8.60 8.48 1oyvI1 GLU 109 HA -0.13 0.23 1.08 -0.75 4.29 4.72 1oyvI1 GLU 109 HB2 0.03 -0.08 0.10 -0.04 2.09 2.10 1oyvI1 GLU 109 HB3 -0.01 0.02 0.12 -0.04 1.99 2.08 1oyvI1 GLU 109 HG2 -0.19 0.08 0.21 -0.04 2.34 2.40 1oyvI1 GLU 109 HG3 -0.76 0.08 0.18 -0.04 2.34 1.80 1oyvI1 GLY 110 H 0.01 0.36 0.17 -0.55 8.43 8.43 1oyvI1 GLY 110 HA2 0.02 0.08 0.18 -0.51 4.01 3.77 1oyvI1 GLY 110 HA3 0.14 0.07 -0.46 -0.51 4.01 3.25 1oyvI1 GLU 111 H -0.05 0.27 0.02 -0.55 8.60 8.30 1oyvI1 GLU 111 HA -0.01 0.11 0.86 -0.75 4.29 4.50 1oyvI1 GLU 111 HB2 -0.05 0.11 0.18 -0.04 2.09 2.28 1oyvI1 GLU 111 HB3 -0.02 -0.06 0.08 -0.04 1.99 1.94 1oyvI1 GLU 111 HG2 -0.02 -0.04 -0.04 -0.04 2.34 2.19 1oyvI1 GLU 111 HG3 -0.04 0.14 -0.26 -0.04 2.34 2.14 1oyvI1 SER 112 H -0.03 0.47 0.17 -0.55 8.46 8.53 1oyvI1 SER 112 HA 0.03 0.11 0.75 -0.75 4.49 4.62 1oyvI1 SER 112 HB2 -0.10 0.22 -0.04 -0.04 3.95 3.99 1oyvI1 SER 112 HB3 0.07 -0.01 0.07 -0.04 3.93 4.02 1oyvI1 ASP 113 H 0.09 0.15 0.17 -0.55 8.40 8.26 1oyvI1 ASP 113 HA 0.09 0.11 0.78 -0.75 4.63 4.85 1oyvI1 ASP 113 HB2 0.05 -0.00 0.06 -0.04 2.71 2.78 1oyvI1 ASP 113 HB3 0.03 0.04 0.06 -0.04 2.70 2.79 1oyvI1 GLU 114 H -0.03 0.10 0.12 -0.55 8.60 8.24 1oyvI1 GLU 114 HA -0.50 0.08 0.40 -0.75 4.29 3.52 1oyvI1 GLU 114 HB2 -0.13 -0.04 0.08 -0.04 2.09 1.95 1oyvI1 GLU 114 HB3 -0.27 0.08 0.05 -0.04 1.99 1.80 1oyvI1 GLU 114 HG2 -0.62 -0.02 -0.02 -0.04 2.34 1.64 1oyvI1 GLU 114 HG3 -0.15 0.02 0.05 -0.04 2.34 2.22 1oyvI1 PRO 115 HA 0.01 0.01 0.43 -0.51 4.44 4.38 1oyvI1 PRO 115 HB2 -0.02 -0.01 0.02 -0.04 2.28 2.23 1oyvI1 PRO 115 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1oyvI1 PRO 115 HG2 0.06 0.00 0.07 -0.04 2.03 2.13 1oyvI1 PRO 115 HG3 0.10 0.07 0.08 -0.04 2.03 2.25 1oyvI1 PRO 115 HD2 -0.23 0.05 0.19 -0.04 3.68 3.65 1oyvI1 PRO 115 HD3 -0.10 0.18 0.21 -0.04 3.65 3.89 1oyvI1 LYS 116 H -0.00 0.09 0.07 -0.55 8.42 8.03 1oyvI1 LYS 116 HA -0.02 0.26 0.72 -0.75 4.32 4.53 1oyvI1 LYS 116 HB2 -0.00 -0.01 0.08 -0.04 1.87 1.89 1oyvI1 LYS 116 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.79 1oyvI1 LYS 116 HG2 -0.01 0.02 -0.06 -0.04 1.46 1.37 1oyvI1 LYS 116 HG3 -0.01 0.16 -0.23 -0.04 1.46 1.34 1oyvI1 LYS 116 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1oyvI1 LYS 116 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.60 1oyvI1 LYS 116 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 1oyvI1 LYS 116 HE3 -0.01 0.06 -0.04 -0.04 2.99 2.97