============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 3 0.840 44.344 17.929 27.673 -99.200 -91.000 PHE 4 1.000 48.894 23.423 22.665 -99.200 -91.000 HIS 7 0.900 41.322 25.992 16.057 -99.200 -91.000 TYR 8 0.840 35.094 14.805 19.076 -99.200 -91.000 TYR 13 0.840 44.058 3.361 16.063 -99.200 -91.000 PHE 24 1.000 35.931 -3.109 8.808 -99.200 -91.000 HIS 31 0.900 34.284 7.624 2.240 -99.200 -91.000 PHE 42 1.000 33.124 8.020 8.650 -99.200 -91.000 PHE 54 1.000 40.382 -3.154 6.799 -99.200 -91.000 TYR 57 0.840 42.035 11.618 10.429 -99.200 -91.000 TYR 60 0.840 31.810 13.823 11.967 -99.200 -91.000 HIS 69 0.900 29.271 8.322 12.022 -99.200 -91.000 HIS 74 0.900 25.362 7.247 7.686 -99.200 -91.000 TYR 75 0.840 27.656 4.003 14.831 -99.200 -91.000 TRP 78 1.040 30.777 0.128 9.578 -99.200 -91.000 TRP6 78 1.020 31.707 0.432 11.743 -99.200 -91.000 TRP 85 1.040 31.453 -9.907 9.121 -99.200 -91.000 TRP6 85 1.020 30.777 -8.292 7.532 -99.200 -91.000 TYR 94 0.840 44.592 11.435 18.528 -99.200 -91.000 TYR 98 0.840 48.465 24.626 13.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2omoA1 ASN -6 HA -0.03 -0.14 0.25 -0.75 4.76 4.09 2omoA1 ASN -6 HB2 0.02 -0.00 0.07 -0.04 2.88 2.93 2omoA1 ASN -6 HB3 -0.00 0.02 0.10 -0.04 2.79 2.87 2omoA1 ASN -6 HD21 0.06 0.01 -0.03 -0.04 7.03 7.02 2omoA1 ASN -6 HD22 0.03 0.01 0.01 -0.04 7.74 7.74 2omoA1 LEU -5 H -0.24 0.08 0.09 -0.55 8.37 7.75 2omoA1 LEU -5 HA -0.28 0.23 0.66 -0.75 4.35 4.21 2omoA1 LEU -5 HB2 -0.35 -0.03 0.06 -0.04 1.64 1.28 2omoA1 LEU -5 HB3 -0.27 -0.01 0.16 -0.04 1.64 1.48 2omoA1 LEU -5 HG -0.14 -0.00 -0.02 -0.04 1.64 1.43 2omoA1 LEU -5 HD13 -0.11 -0.01 0.00 -0.04 0.93 0.78 2omoA1 LEU -5 HD23 -0.09 0.02 -0.09 -0.04 0.89 0.69 2omoA1 TYR -4 H -0.12 0.05 -0.27 -0.55 8.29 7.39 2omoA1 TYR -4 HA -0.21 0.06 0.48 -0.75 4.56 4.13 2omoA1 TYR -4 HB2 -0.10 -0.02 0.02 -0.04 3.06 2.92 2omoA1 TYR -4 HB3 -0.07 0.11 -0.02 -0.04 2.98 2.96 2omoA1 TYR -4 HD2 -0.05 0.01 0.02 -0.04 7.15 7.09 2omoA1 TYR -4 HE2 -0.04 0.01 0.00 -0.04 6.85 6.79 2omoA1 PHE -3 H 0.09 0.12 0.16 -0.55 8.34 8.16 2omoA1 PHE -3 HA 0.04 0.17 0.83 -0.75 4.62 4.90 2omoA1 PHE -3 HB2 0.02 -0.00 -0.01 -0.04 3.15 3.11 2omoA1 PHE -3 HB3 0.00 0.04 0.07 -0.04 3.06 3.14 2omoA1 PHE -3 HD2 0.03 -0.03 0.03 -0.04 7.28 7.27 2omoA1 PHE -3 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.33 2omoA1 PHE -3 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.26 2omoA1 GLN -2 H 0.15 0.11 0.10 -0.55 8.47 8.29 2omoA1 GLN -2 HA -0.01 0.00 0.51 -0.75 4.36 4.10 2omoA1 GLN -2 HB2 0.01 0.00 0.14 -0.04 2.15 2.26 2omoA1 GLN -2 HB3 -0.12 0.00 0.07 -0.04 2.02 1.93 2omoA1 GLN -2 HG2 -0.07 -0.03 0.04 -0.04 2.40 2.30 2omoA1 GLN -2 HG3 -0.16 0.22 0.07 -0.04 2.39 2.48 2omoA1 GLN -2 HE21 -0.03 -0.04 0.03 -0.04 6.97 6.90 2omoA1 GLN -2 HE22 -0.05 0.05 0.10 -0.04 7.69 7.75 2omoA1 GLY -1 H -0.06 0.06 0.20 -0.55 8.43 8.08 2omoA1 GLY -1 HA2 -0.06 0.20 0.57 -0.51 4.01 4.22 2omoA1 GLY -1 HA3 -0.03 -0.07 0.37 -0.51 4.01 3.77 2omoA1 HIS 0 H 0.03 0.45 0.26 -0.55 8.41 8.61 2omoA1 HIS 0 HA 0.02 0.15 0.76 -0.75 4.63 4.80 2omoA1 HIS 0 HB2 -0.03 0.08 -0.02 -0.04 3.26 3.25 2omoA1 HIS 0 HB3 -0.00 0.13 0.14 -0.04 3.20 3.43 2omoA1 HIS 0 HD2 -0.16 0.14 0.01 -0.04 6.97 6.91 2omoA1 HIS 0 HE1 -0.00 -0.10 -0.01 -0.04 7.75 7.60 2omoA1 TYR 2 HA 0.03 -0.07 0.36 -0.75 4.56 4.12 2omoA1 TYR 2 HB2 0.02 -0.14 -0.13 -0.04 3.06 2.77 2omoA1 TYR 2 HB3 0.06 0.00 -0.15 -0.04 2.98 2.85 2omoA1 TYR 2 HD2 0.01 -0.02 -0.14 -0.04 7.15 6.96 2omoA1 TYR 2 HE2 -0.03 0.01 -0.11 -0.04 6.85 6.68 2omoA1 VAL 3 H -0.34 0.51 0.30 -0.55 8.24 8.16 2omoA1 VAL 3 HA -0.13 0.39 1.13 -0.75 4.13 4.76 2omoA1 VAL 3 HB -0.07 -0.11 -0.03 -0.04 2.12 1.88 2omoA1 VAL 3 HG13 -0.44 -0.02 -0.33 -0.04 0.97 0.14 2omoA1 VAL 3 HG23 -0.11 -0.00 -0.22 -0.04 0.95 0.57 2omoA1 THR 4 H -0.15 0.75 0.30 -0.55 8.28 8.64 2omoA1 THR 4 HA -0.02 0.24 0.89 -0.75 4.39 4.74 2omoA1 THR 4 HB -0.00 0.01 0.13 -0.04 4.32 4.41 2omoA1 THR 4 HG23 0.05 -0.02 -0.24 -0.04 1.22 0.97 2omoA1 ILE 5 H 0.14 0.66 0.26 -0.55 8.25 8.75 2omoA1 ILE 5 HA -0.11 0.19 1.01 -0.75 4.18 4.52 2omoA1 ILE 5 HB 0.17 -0.04 0.16 -0.04 1.89 2.14 2omoA1 ILE 5 HG12 0.06 0.00 -0.10 -0.04 1.49 1.41 2omoA1 ILE 5 HG13 0.08 0.03 -0.08 -0.04 1.21 1.19 2omoA1 ILE 5 HG23 -0.42 -0.00 -0.16 -0.04 0.93 0.30 2omoA1 ILE 5 HD13 -0.13 -0.01 -0.07 -0.04 0.88 0.63 2omoA1 VAL 6 H -0.14 0.81 0.33 -0.55 8.24 8.70 2omoA1 VAL 6 HA 0.07 0.23 1.00 -0.75 4.13 4.68 2omoA1 VAL 6 HB 0.00 -0.05 0.17 -0.04 2.12 2.20 2omoA1 VAL 6 HG13 0.23 -0.01 -0.25 -0.04 0.97 0.90 2omoA1 VAL 6 HG23 0.03 0.01 -0.15 -0.04 0.95 0.80 2omoA1 TYR 7 H 0.29 0.85 0.42 -0.55 8.29 9.30 2omoA1 TYR 7 HA 0.14 0.24 1.02 -0.75 4.56 5.20 2omoA1 TYR 7 HB2 0.09 -0.04 0.21 -0.04 3.06 3.28 2omoA1 TYR 7 HB3 0.08 0.01 0.02 -0.04 2.98 3.05 2omoA1 TYR 7 HD2 0.08 0.10 -0.03 -0.04 7.15 7.26 2omoA1 TYR 7 HE2 0.10 -0.02 -0.07 -0.04 6.85 6.82 2omoA1 ALA 8 H 0.25 0.78 0.34 -0.55 8.40 9.22 2omoA1 ALA 8 HA 0.16 0.17 1.00 -0.75 4.34 4.92 2omoA1 ALA 8 HB3 0.17 -0.00 -0.11 -0.04 1.41 1.43 2omoA1 SER 9 H 0.07 0.29 0.08 -0.55 8.46 8.34 2omoA1 SER 9 HA 0.07 0.20 0.93 -0.75 4.49 4.94 2omoA1 SER 9 HB2 0.04 0.02 0.05 -0.04 3.95 4.02 2omoA1 SER 9 HB3 0.03 0.00 -0.02 -0.04 3.93 3.91 2omoA1 VAL 10 H 0.05 0.53 0.28 -0.55 8.24 8.56 2omoA1 VAL 10 HA -0.05 0.31 0.56 -0.75 4.13 4.20 2omoA1 VAL 10 HB 0.13 -0.03 0.06 -0.04 2.12 2.24 2omoA1 VAL 10 HG13 0.02 0.04 -0.16 -0.04 0.97 0.83 2omoA1 VAL 10 HG23 -0.77 -0.00 -0.20 -0.04 0.95 -0.07 2omoA1 LYS 11 H 0.05 0.84 0.50 -0.55 8.42 9.26 2omoA1 LYS 11 HA 0.03 0.03 0.55 -0.75 4.32 4.17 2omoA1 LYS 11 HB2 0.05 -0.00 0.13 -0.04 1.87 2.01 2omoA1 LYS 11 HB3 0.02 -0.16 0.04 -0.04 1.79 1.65 2omoA1 LYS 11 HG2 0.04 -0.05 -0.05 -0.04 1.46 1.37 2omoA1 LYS 11 HG3 0.07 0.27 -0.46 -0.04 1.46 1.30 2omoA1 LYS 11 HD2 0.12 0.05 0.10 -0.04 1.69 1.92 2omoA1 LYS 11 HD3 0.05 -0.12 0.02 -0.04 1.68 1.59 2omoA1 LYS 11 HE2 0.04 -0.07 -0.03 -0.04 2.99 2.89 2omoA1 LYS 11 HE3 0.06 0.06 -0.10 -0.04 2.99 2.97 2omoA1 THR 12 H 0.01 0.17 0.20 -0.55 8.28 8.11 2omoA1 THR 12 HA 0.02 0.09 0.33 -0.75 4.39 4.07 2omoA1 THR 12 HB 0.01 0.05 0.20 -0.04 4.32 4.54 2omoA1 THR 12 HG23 -0.00 -0.00 -0.00 -0.04 1.22 1.17 2omoA1 ASP 13 H -0.02 0.10 -0.34 -0.55 8.40 7.59 2omoA1 ASP 13 HA -0.04 0.22 0.88 -0.75 4.63 4.94 2omoA1 ASP 13 HB2 -0.05 0.01 0.18 -0.04 2.71 2.81 2omoA1 ASP 13 HB3 -0.02 -0.00 -0.00 -0.04 2.70 2.63 2omoA1 LYS 14 H -0.06 0.59 -0.31 -0.55 8.42 8.09 2omoA1 LYS 14 HA -0.35 0.11 0.78 -0.75 4.32 4.10 2omoA1 LYS 14 HB2 -0.11 0.17 0.09 -0.04 1.87 1.98 2omoA1 LYS 14 HB3 -0.70 -0.05 0.18 -0.04 1.79 1.18 2omoA1 LYS 14 HG2 -0.18 -0.13 -0.42 -0.04 1.46 0.69 2omoA1 LYS 14 HG3 -0.18 0.08 -0.03 -0.04 1.46 1.29 2omoA1 LYS 14 HD2 -1.55 -0.03 0.03 -0.04 1.69 0.10 2omoA1 LYS 14 HD3 -0.49 0.11 0.10 -0.04 1.68 1.36 2omoA1 LYS 14 HE2 -0.01 0.05 -0.06 -0.04 2.99 2.93 2omoA1 LYS 14 HE3 -0.15 -0.01 -0.01 -0.04 2.99 2.77 2omoA1 THR 15 H -0.01 0.24 -0.05 -0.55 8.28 7.92 2omoA1 THR 15 HA 0.17 0.15 0.36 -0.75 4.39 4.32 2omoA1 THR 15 HB 0.34 0.08 0.02 -0.04 4.32 4.73 2omoA1 THR 15 HG23 0.16 0.02 -0.06 -0.04 1.22 1.31 2omoA1 GLU 16 H -0.02 0.12 -0.16 -0.55 8.60 7.99 2omoA1 GLU 16 HA 0.05 0.11 0.39 -0.75 4.29 4.08 2omoA1 GLU 16 HB2 -0.06 0.01 0.01 -0.04 2.09 2.02 2omoA1 GLU 16 HB3 -0.01 0.03 0.02 -0.04 1.99 1.99 2omoA1 GLU 16 HG2 -0.00 -0.00 0.02 -0.04 2.34 2.31 2omoA1 GLU 16 HG3 0.00 0.04 0.00 -0.04 2.34 2.34 2omoA1 ALA 17 H -0.24 0.05 -0.28 -0.55 8.40 7.39 2omoA1 ALA 17 HA -0.21 0.04 0.37 -0.75 4.34 3.78 2omoA1 ALA 17 HB3 -1.15 0.05 0.08 -0.04 1.41 0.35 2omoA1 PHE 18 H -0.04 0.64 -0.20 -0.55 8.34 8.19 2omoA1 PHE 18 HA 0.35 0.03 0.35 -0.75 4.62 4.59 2omoA1 PHE 18 HB2 0.09 0.03 0.08 -0.04 3.15 3.31 2omoA1 PHE 18 HB3 -0.20 0.09 0.12 -0.04 3.06 3.04 2omoA1 PHE 18 HD2 -0.62 0.02 -0.11 -0.04 7.28 6.53 2omoA1 PHE 18 HE2 -0.15 0.00 -0.12 -0.04 7.38 7.06 2omoA1 PHE 18 HZ 0.38 -0.02 -0.14 -0.04 7.32 7.50 2omoA1 LYS 19 H 0.05 0.53 -0.14 -0.55 8.42 8.30 2omoA1 LYS 19 HA -0.12 0.02 0.36 -0.75 4.32 3.83 2omoA1 LYS 19 HB2 0.06 0.06 0.14 -0.04 1.87 2.09 2omoA1 LYS 19 HB3 0.07 -0.06 0.00 -0.04 1.79 1.76 2omoA1 LYS 19 HG2 0.23 -0.03 -0.00 -0.04 1.46 1.62 2omoA1 LYS 19 HG3 0.20 0.37 0.11 -0.04 1.46 2.10 2omoA1 LYS 19 HD2 0.23 -0.03 -0.03 -0.04 1.69 1.82 2omoA1 LYS 19 HD3 0.37 0.01 -0.05 -0.04 1.68 1.97 2omoA1 LYS 19 HE2 0.12 -0.06 -0.07 -0.04 2.99 2.94 2omoA1 LYS 19 HE3 0.09 -0.00 -0.01 -0.04 2.99 3.03 2omoA1 GLU 20 H 0.02 0.48 -0.26 -0.55 8.60 8.29 2omoA1 GLU 20 HA 0.04 -0.01 0.37 -0.75 4.29 3.94 2omoA1 GLU 20 HB2 0.03 -0.03 0.08 -0.04 2.09 2.12 2omoA1 GLU 20 HB3 0.04 0.13 0.17 -0.04 1.99 2.28 2omoA1 GLU 20 HG2 0.08 0.04 -0.25 -0.04 2.34 2.17 2omoA1 GLU 20 HG3 0.05 -0.05 -0.01 -0.04 2.34 2.29 2omoA1 ALA 21 H 0.13 0.52 -0.08 -0.55 8.40 8.43 2omoA1 ALA 21 HA 0.15 0.00 0.47 -0.75 4.34 4.21 2omoA1 ALA 21 HB3 0.18 0.01 0.08 -0.04 1.41 1.64 2omoA1 THR 22 H -0.05 0.52 -0.23 -0.55 8.28 7.97 2omoA1 THR 22 HA 0.17 0.04 0.39 -0.75 4.39 4.24 2omoA1 THR 22 HB -0.19 0.03 0.05 -0.04 4.32 4.17 2omoA1 THR 22 HG23 -0.03 -0.03 -0.05 -0.04 1.22 1.06 2omoA1 ARG 23 H 0.04 0.46 -0.28 -0.55 8.46 8.12 2omoA1 ARG 23 HA 0.07 0.00 0.31 -0.75 4.34 3.96 2omoA1 ARG 23 HB2 0.03 0.00 0.13 -0.04 1.90 2.03 2omoA1 ARG 23 HB3 0.05 0.26 0.19 -0.04 1.80 2.26 2omoA1 ARG 23 HG2 0.06 0.00 0.10 -0.04 1.67 1.79 2omoA1 ARG 23 HG3 0.05 0.00 0.09 -0.04 1.67 1.76 2omoA1 ARG 23 HD2 0.03 0.00 0.03 -0.04 3.22 3.24 2omoA1 ARG 23 HD3 0.04 0.05 0.05 -0.04 3.22 3.31 2omoA1 ASN 25 HA 0.08 -0.15 0.27 -0.75 4.76 4.21 2omoA1 ASN 25 HB2 -0.02 0.06 0.11 -0.04 2.88 2.99 2omoA1 ASN 25 HB3 -0.13 0.12 0.10 -0.04 2.79 2.84 2omoA1 ASN 25 HD21 -0.48 -0.02 -0.06 -0.04 7.03 6.43 2omoA1 ASN 25 HD22 -2.05 0.02 -0.05 -0.04 7.74 5.63 2omoA1 HIS 26 H 0.12 0.78 -0.53 -0.55 8.41 8.24 2omoA1 HIS 26 HA -0.09 -0.00 0.39 -0.75 4.63 4.17 2omoA1 HIS 26 HB2 0.15 0.02 0.11 -0.04 3.26 3.50 2omoA1 HIS 26 HB3 0.03 0.11 0.22 -0.04 3.20 3.52 2omoA1 HIS 26 HD2 0.01 -0.00 -0.07 -0.04 6.97 6.86 2omoA1 HIS 26 HE1 0.06 -0.09 -0.05 -0.04 7.75 7.62 2omoA1 GLU 27 H 0.03 0.70 0.27 -0.55 8.60 9.05 2omoA1 GLU 27 HA -0.18 0.02 0.33 -0.75 4.29 3.71 2omoA1 GLU 27 HB2 -0.04 0.02 0.03 -0.04 2.09 2.06 2omoA1 GLU 27 HB3 -0.05 -0.05 0.00 -0.04 1.99 1.85 2omoA1 GLU 27 HG2 0.09 -0.05 0.06 -0.04 2.34 2.40 2omoA1 GLU 27 HG3 0.14 0.23 0.15 -0.04 2.34 2.83 2omoA1 GLN 28 H -0.28 0.21 -0.30 -0.55 8.47 7.56 2omoA1 GLN 28 HA -0.29 0.10 0.62 -0.75 4.36 4.04 2omoA1 GLN 28 HB2 -1.03 0.11 0.07 -0.04 2.15 1.26 2omoA1 GLN 28 HB3 -1.06 -0.07 0.01 -0.04 2.02 0.85 2omoA1 GLN 28 HG2 -0.19 0.03 -0.06 -0.04 2.40 2.14 2omoA1 GLN 28 HG3 -0.20 -0.07 -0.00 -0.04 2.39 2.09 2omoA1 GLN 28 HE21 -0.07 0.00 -0.08 -0.04 6.97 6.79 2omoA1 GLN 28 HE22 -0.08 0.00 -0.13 -0.04 7.69 7.44 2omoA1 SER 29 H -0.48 0.57 -0.02 -0.55 8.46 7.98 2omoA1 SER 29 HA -0.10 -0.03 0.39 -0.75 4.49 4.00 2omoA1 SER 29 HB2 -1.38 0.09 0.13 -0.04 3.95 2.76 2omoA1 SER 29 HB3 -1.20 -0.02 0.02 -0.04 3.93 2.69 2omoA1 ILE 30 H -0.40 0.56 -0.12 -0.55 8.25 7.74 2omoA1 ILE 30 HA -0.16 0.09 0.37 -0.75 4.18 3.72 2omoA1 ILE 30 HB -0.14 -0.03 0.07 -0.04 1.89 1.75 2omoA1 ILE 30 HG12 -0.41 0.18 0.03 -0.04 1.49 1.25 2omoA1 ILE 30 HG13 -0.18 0.03 -0.21 -0.04 1.21 0.80 2omoA1 ILE 30 HG23 -0.29 0.02 -0.01 -0.04 0.93 0.61 2omoA1 ILE 30 HD13 -0.15 -0.04 -0.03 -0.04 0.88 0.62 2omoA1 ARG 31 H -0.17 0.27 -0.70 -0.55 8.46 7.30 2omoA1 ARG 31 HA -0.06 0.09 0.68 -0.75 4.34 4.30 2omoA1 ARG 31 HB2 -0.11 0.18 0.08 -0.04 1.90 2.01 2omoA1 ARG 31 HB3 -0.06 -0.11 0.12 -0.04 1.80 1.72 2omoA1 ARG 31 HG2 -0.07 -0.05 -0.02 -0.04 1.67 1.49 2omoA1 ARG 31 HG3 -0.13 0.10 -0.04 -0.04 1.67 1.56 2omoA1 ARG 31 HD2 -0.08 -0.04 0.02 -0.04 3.22 3.08 2omoA1 ARG 31 HD3 -0.12 0.00 0.08 -0.04 3.22 3.15 2omoA1 GLU 32 H -0.04 0.48 -0.22 -0.55 8.60 8.28 2omoA1 GLU 32 HA 0.05 0.03 0.53 -0.75 4.29 4.14 2omoA1 GLU 32 HB2 0.18 0.12 0.10 -0.04 2.09 2.44 2omoA1 GLU 32 HB3 0.18 -0.00 0.00 -0.04 1.99 2.13 2omoA1 GLU 32 HG2 0.17 -0.09 0.03 -0.04 2.34 2.41 2omoA1 GLU 32 HG3 0.10 0.08 0.11 -0.04 2.34 2.59 2omoA1 PRO 33 HA 0.03 0.06 0.42 -0.51 4.44 4.44 2omoA1 PRO 33 HB2 0.03 -0.04 0.09 -0.04 2.28 2.32 2omoA1 PRO 33 HB3 0.02 0.01 0.11 -0.04 2.02 2.13 2omoA1 PRO 33 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 2omoA1 PRO 33 HG3 0.02 0.08 0.12 -0.04 2.03 2.20 2omoA1 PRO 33 HD2 0.05 0.06 0.19 -0.04 3.68 3.94 2omoA1 PRO 33 HD3 0.04 0.15 0.27 -0.04 3.65 4.07 2omoA1 GLY 34 H 0.04 0.18 0.21 -0.55 8.43 8.31 2omoA1 GLY 34 HA2 0.06 0.01 0.40 -0.51 4.01 3.97 2omoA1 GLY 34 HA3 0.12 -0.03 0.49 -0.51 4.01 4.07 2omoA1 ASN 35 H 0.05 0.48 -0.44 -0.55 8.53 8.07 2omoA1 ASN 35 HA -0.54 0.16 0.57 -0.75 4.76 4.19 2omoA1 ASN 35 HB2 -0.11 -0.00 0.02 -0.04 2.88 2.74 2omoA1 ASN 35 HB3 -0.11 0.03 0.01 -0.04 2.79 2.68 2omoA1 ASN 35 HD21 -0.24 0.14 -0.09 -0.04 7.03 6.80 2omoA1 ASN 35 HD22 -1.42 -0.14 -0.04 -0.04 7.74 6.10 2omoA1 ARG 37 HA 0.03 -0.07 0.29 -0.75 4.34 3.84 2omoA1 ARG 37 HB2 0.06 -0.03 0.03 -0.04 1.90 1.92 2omoA1 ARG 37 HB3 0.17 -0.12 0.06 -0.04 1.80 1.87 2omoA1 ARG 37 HG2 0.19 -0.03 0.01 -0.04 1.67 1.80 2omoA1 ARG 37 HG3 0.08 0.01 0.07 -0.04 1.67 1.78 2omoA1 ARG 37 HD2 0.04 0.04 -0.02 -0.04 3.22 3.25 2omoA1 ARG 37 HD3 0.17 -0.02 -0.04 -0.04 3.22 3.29 2omoA1 PHE 38 H 0.16 0.06 -0.02 -0.55 8.34 7.99 2omoA1 PHE 38 HA -0.06 0.20 0.57 -0.75 4.62 4.56 2omoA1 PHE 38 HB2 -0.16 0.07 -0.25 -0.04 3.15 2.77 2omoA1 PHE 38 HB3 -0.02 -0.05 0.14 -0.04 3.06 3.10 2omoA1 PHE 38 HD2 -0.10 0.04 -0.01 -0.04 7.28 7.17 2omoA1 PHE 38 HE2 -0.40 -0.01 -0.11 -0.04 7.38 6.82 2omoA1 PHE 38 HZ -0.18 -0.02 -0.10 -0.04 7.32 6.98 2omoA1 ASP 39 H 0.08 0.37 0.12 -0.55 8.40 8.42 2omoA1 ASP 39 HA 0.08 0.04 0.39 -0.75 4.63 4.40 2omoA1 ASP 39 HB2 0.07 -0.04 0.12 -0.04 2.71 2.81 2omoA1 ASP 39 HB3 0.00 0.03 -0.04 -0.04 2.70 2.65 2omoA1 ILE 40 H -0.03 0.16 0.24 -0.55 8.25 8.07 2omoA1 ILE 40 HA 0.05 0.25 1.06 -0.75 4.18 4.79 2omoA1 ILE 40 HB -0.01 -0.06 0.14 -0.04 1.89 1.92 2omoA1 ILE 40 HG12 0.01 0.04 0.02 -0.04 1.49 1.52 2omoA1 ILE 40 HG13 0.06 0.01 -0.10 -0.04 1.21 1.13 2omoA1 ILE 40 HG23 0.14 -0.00 -0.15 -0.04 0.93 0.87 2omoA1 ILE 40 HD13 0.10 0.02 -0.25 -0.04 0.88 0.71 2omoA1 LEU 41 H 0.14 0.74 0.37 -0.55 8.37 9.08 2omoA1 LEU 41 HA 0.06 0.14 0.81 -0.75 4.35 4.61 2omoA1 LEU 41 HB2 0.04 -0.07 0.03 -0.04 1.64 1.60 2omoA1 LEU 41 HB3 0.01 0.00 -0.04 -0.04 1.64 1.57 2omoA1 LEU 41 HG 0.01 0.08 -0.27 -0.04 1.64 1.42 2omoA1 LEU 41 HD13 -0.07 -0.01 -0.11 -0.04 0.93 0.69 2omoA1 LEU 41 HD23 -0.03 0.03 -0.25 -0.04 0.89 0.60 2omoA1 GLN 42 H 0.02 0.20 0.17 -0.55 8.47 8.32 2omoA1 GLN 42 HA -0.33 0.28 0.99 -0.75 4.36 4.54 2omoA1 GLN 42 HB2 0.09 -0.01 -0.04 -0.04 2.15 2.16 2omoA1 GLN 42 HB3 -0.03 -0.06 0.09 -0.04 2.02 1.99 2omoA1 GLN 42 HG2 -0.24 0.11 -0.13 -0.04 2.40 2.09 2omoA1 GLN 42 HG3 -0.91 0.14 0.08 -0.04 2.39 1.67 2omoA1 GLN 42 HE21 0.13 -0.12 0.01 -0.04 6.97 6.96 2omoA1 GLN 42 HE22 -0.17 0.50 0.19 -0.04 7.69 8.16 2omoA1 SER 43 H -0.26 0.81 0.28 -0.55 8.46 8.74 2omoA1 SER 43 HA -0.05 -0.02 0.37 -0.75 4.49 4.03 2omoA1 SER 43 HB2 -0.04 0.02 0.08 -0.04 3.95 3.97 2omoA1 SER 43 HB3 -0.12 0.33 0.28 -0.04 3.93 4.38 2omoA1 ALA 44 H -0.04 0.13 0.20 -0.55 8.40 8.14 2omoA1 ALA 44 HA -0.04 0.15 0.54 -0.75 4.34 4.23 2omoA1 ALA 44 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 2omoA1 ASP 45 H -0.03 0.02 -0.16 -0.55 8.40 7.68 2omoA1 ASP 45 HA -0.02 0.16 0.56 -0.75 4.63 4.58 2omoA1 ASP 45 HB2 -0.02 -0.04 0.04 -0.04 2.71 2.65 2omoA1 ASP 45 HB3 -0.02 0.03 -0.00 -0.04 2.70 2.67 2omoA1 ASP 46 H -0.06 0.14 -0.48 -0.55 8.40 7.46 2omoA1 ASP 46 HA -0.04 0.22 0.83 -0.75 4.63 4.88 2omoA1 ASP 46 HB2 -0.03 0.06 -0.27 -0.04 2.71 2.43 2omoA1 ASP 46 HB3 -0.05 -0.05 0.10 -0.04 2.70 2.67 2omoA1 PRO 47 HA -0.22 0.17 0.36 -0.51 4.44 4.24 2omoA1 PRO 47 HB2 -0.01 -0.00 0.02 -0.04 2.28 2.25 2omoA1 PRO 47 HB3 -0.04 0.05 0.08 -0.04 2.02 2.07 2omoA1 PRO 47 HG2 -0.02 0.01 0.03 -0.04 2.03 2.01 2omoA1 PRO 47 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 2omoA1 PRO 47 HD2 -0.03 0.09 0.19 -0.04 3.68 3.89 2omoA1 PRO 47 HD3 -0.04 0.20 0.03 -0.04 3.65 3.80 2omoA1 THR 48 H -0.07 0.05 -0.41 -0.55 8.28 7.30 2omoA1 THR 48 HA 0.10 0.15 0.70 -0.75 4.39 4.58 2omoA1 THR 48 HB 0.04 0.28 0.18 -0.04 4.32 4.79 2omoA1 THR 48 HG23 0.02 -0.03 -0.02 -0.04 1.22 1.15 2omoA1 ARG 49 H -0.23 0.43 -0.17 -0.55 8.46 7.93 2omoA1 ARG 49 HA 0.02 0.28 1.03 -0.75 4.34 4.91 2omoA1 ARG 49 HB2 -0.07 -0.05 0.20 -0.04 1.90 1.93 2omoA1 ARG 49 HB3 0.02 0.02 0.04 -0.04 1.80 1.84 2omoA1 ARG 49 HG2 -0.03 -0.09 -0.05 -0.04 1.67 1.46 2omoA1 ARG 49 HG3 -0.00 -0.02 -0.03 -0.04 1.67 1.58 2omoA1 ARG 49 HD2 0.04 0.05 -0.05 -0.04 3.22 3.22 2omoA1 ARG 49 HD3 0.01 0.08 -0.58 -0.04 3.22 2.68 2omoA1 PHE 50 H 0.23 0.84 0.42 -0.55 8.34 9.28 2omoA1 PHE 50 HA 0.10 0.19 1.10 -0.75 4.62 5.26 2omoA1 PHE 50 HB2 0.18 -0.03 0.02 -0.04 3.15 3.28 2omoA1 PHE 50 HB3 0.31 0.03 0.02 -0.04 3.06 3.38 2omoA1 PHE 50 HD2 0.05 0.11 -0.18 -0.04 7.28 7.22 2omoA1 PHE 50 HE2 0.09 -0.07 -0.05 -0.04 7.38 7.31 2omoA1 PHE 50 HZ 0.14 -0.07 0.02 -0.04 7.32 7.37 2omoA1 VAL 51 H 0.22 0.58 0.29 -0.55 8.24 8.79 2omoA1 VAL 51 HA 0.02 0.41 1.03 -0.75 4.13 4.83 2omoA1 VAL 51 HB 0.01 -0.10 0.03 -0.04 2.12 2.02 2omoA1 VAL 51 HG13 -0.12 -0.02 -0.30 -0.04 0.97 0.50 2omoA1 VAL 51 HG23 -0.10 -0.01 -0.21 -0.04 0.95 0.59 2omoA1 LEU 52 H 0.01 0.59 0.29 -0.55 8.37 8.71 2omoA1 LEU 52 HA -0.08 0.32 0.95 -0.75 4.35 4.78 2omoA1 LEU 52 HB2 -0.13 -0.07 0.16 -0.04 1.64 1.56 2omoA1 LEU 52 HB3 -0.46 0.04 -0.06 -0.04 1.64 1.12 2omoA1 LEU 52 HG 0.02 0.04 -0.04 -0.04 1.64 1.63 2omoA1 LEU 52 HD13 0.34 -0.03 -0.18 -0.04 0.93 1.03 2omoA1 LEU 52 HD23 -0.27 0.00 -0.08 -0.04 0.89 0.50 2omoA1 TYR 53 H -0.06 0.68 0.11 -0.55 8.29 8.46 2omoA1 TYR 53 HA -0.18 0.11 0.78 -0.75 4.56 4.52 2omoA1 TYR 53 HB2 -0.13 -0.03 -0.05 -0.04 3.06 2.81 2omoA1 TYR 53 HB3 -0.12 -0.07 0.17 -0.04 2.98 2.91 2omoA1 TYR 53 HD2 -0.11 -0.06 -0.07 -0.04 7.15 6.86 2omoA1 TYR 53 HE2 -0.11 0.01 -0.10 -0.04 6.85 6.61 2omoA1 GLU 54 H -0.38 0.61 0.24 -0.55 8.60 8.53 2omoA1 GLU 54 HA -0.42 0.28 0.70 -0.75 4.29 4.09 2omoA1 GLU 54 HB2 -0.13 -0.05 0.24 -0.04 2.09 2.10 2omoA1 GLU 54 HB3 -0.09 0.02 0.03 -0.04 1.99 1.91 2omoA1 GLU 54 HG2 -1.37 -0.00 -0.29 -0.04 2.34 0.64 2omoA1 GLU 54 HG3 -0.43 0.11 -0.26 -0.04 2.34 1.72 2omoA1 ALA 55 H -0.29 0.80 0.37 -0.55 8.40 8.73 2omoA1 ALA 55 HA -0.10 0.18 0.90 -0.75 4.34 4.56 2omoA1 ALA 55 HB3 -0.19 0.01 -0.02 -0.04 1.41 1.17 2omoA1 TYR 56 H 0.24 0.78 0.35 -0.55 8.29 9.11 2omoA1 TYR 56 HA 0.03 0.27 1.00 -0.75 4.56 5.11 2omoA1 TYR 56 HB2 0.06 0.00 0.03 -0.04 3.06 3.11 2omoA1 TYR 56 HB3 0.02 -0.19 0.04 -0.04 2.98 2.81 2omoA1 TYR 56 HD2 0.03 0.04 -0.37 -0.04 7.15 6.81 2omoA1 TYR 56 HE2 -0.01 -0.03 -0.15 -0.04 6.85 6.62 2omoA1 LYS 57 H 0.13 0.72 0.37 -0.55 8.42 9.08 2omoA1 LYS 57 HA 0.08 0.15 0.59 -0.75 4.32 4.40 2omoA1 LYS 57 HB2 0.08 -0.13 0.22 -0.04 1.87 2.00 2omoA1 LYS 57 HB3 0.06 -0.04 0.06 -0.04 1.79 1.83 2omoA1 LYS 57 HG2 0.05 0.03 0.09 -0.04 1.46 1.58 2omoA1 LYS 57 HG3 0.05 0.20 0.16 -0.04 1.46 1.82 2omoA1 LYS 57 HD2 0.04 -0.10 0.11 -0.04 1.69 1.70 2omoA1 LYS 57 HD3 0.04 -0.04 0.05 -0.04 1.68 1.69 2omoA1 LYS 57 HE2 0.02 -0.05 0.03 -0.04 2.99 2.94 2omoA1 LYS 57 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 2omoA1 THR 58 H 0.11 0.10 -0.05 -0.55 8.28 7.89 2omoA1 THR 58 HA 0.06 0.33 0.84 -0.75 4.39 4.86 2omoA1 THR 58 HB -0.02 -0.08 0.10 -0.04 4.32 4.29 2omoA1 THR 58 HG23 0.03 0.05 -0.17 -0.04 1.22 1.09 2omoA1 ARG 59 H -0.05 0.23 0.13 -0.55 8.46 8.22 2omoA1 ARG 59 HA -0.73 0.19 0.41 -0.75 4.34 3.45 2omoA1 ARG 59 HB2 -0.17 0.08 0.12 -0.04 1.90 1.89 2omoA1 ARG 59 HB3 -0.19 -0.03 0.05 -0.04 1.80 1.59 2omoA1 ARG 59 HG2 -0.55 -0.07 -0.06 -0.04 1.67 0.95 2omoA1 ARG 59 HG3 -1.24 0.07 0.03 -0.04 1.67 0.48 2omoA1 ARG 59 HD2 -0.17 -0.02 -0.07 -0.04 3.22 2.91 2omoA1 ARG 59 HD3 -0.19 0.03 -0.04 -0.04 3.22 2.98 2omoA1 LYS 60 H -0.12 0.08 -0.19 -0.55 8.42 7.63 2omoA1 LYS 60 HA -0.17 0.11 0.41 -0.75 4.32 3.92 2omoA1 LYS 60 HB2 -0.07 0.00 0.06 -0.04 1.87 1.81 2omoA1 LYS 60 HB3 -0.08 0.06 0.02 -0.04 1.79 1.75 2omoA1 LYS 60 HG2 -0.07 0.05 -0.00 -0.04 1.46 1.40 2omoA1 LYS 60 HG3 -0.10 0.04 -0.03 -0.04 1.46 1.32 2omoA1 LYS 60 HD2 -0.12 -0.26 -0.00 -0.04 1.69 1.27 2omoA1 LYS 60 HD3 -0.06 0.00 0.02 -0.04 1.68 1.60 2omoA1 LYS 60 HE2 -0.06 0.04 -0.02 -0.04 2.99 2.90 2omoA1 LYS 60 HE3 -0.10 0.02 -0.07 -0.04 2.99 2.79 2omoA1 ASP 61 H -0.09 0.06 -0.26 -0.55 8.40 7.57 2omoA1 ASP 61 HA -0.09 0.07 0.46 -0.75 4.63 4.31 2omoA1 ASP 61 HB2 0.05 0.10 0.12 -0.04 2.71 2.93 2omoA1 ASP 61 HB3 0.16 0.24 0.02 -0.04 2.70 3.08 2omoA1 ALA 62 H -0.36 0.38 -0.20 -0.55 8.40 7.68 2omoA1 ALA 62 HA -1.46 0.08 0.32 -0.75 4.34 2.53 2omoA1 ALA 62 HB3 -0.30 0.04 0.02 -0.04 1.41 1.13 2omoA1 ALA 63 H -0.32 0.46 -0.16 -0.55 8.40 7.83 2omoA1 ALA 63 HA -0.18 0.02 0.39 -0.75 4.34 3.81 2omoA1 ALA 63 HB3 -0.17 0.03 0.08 -0.04 1.41 1.31 2omoA1 ALA 64 H -0.19 0.43 -0.29 -0.55 8.40 7.80 2omoA1 ALA 64 HA -0.10 -0.02 0.37 -0.75 4.34 3.84 2omoA1 ALA 64 HB3 -0.08 0.05 0.09 -0.04 1.41 1.43 2omoA1 HIS 65 H -0.16 0.41 -0.39 -0.55 8.41 7.72 2omoA1 HIS 65 HA -0.11 -0.01 0.41 -0.75 4.63 4.17 2omoA1 HIS 65 HB2 -0.16 0.05 0.11 -0.04 3.26 3.22 2omoA1 HIS 65 HB3 -0.24 0.26 0.11 -0.04 3.20 3.29 2omoA1 HIS 65 HD2 -0.21 0.02 -0.14 -0.04 6.97 6.59 2omoA1 HIS 65 HE1 -0.12 0.00 -0.05 -0.04 7.75 7.54 2omoA1 LYS 66 H -0.21 0.42 -0.31 -0.55 8.42 7.77 2omoA1 LYS 66 HA -1.01 0.07 0.35 -0.75 4.32 2.98 2omoA1 LYS 66 HB2 -0.19 0.12 0.08 -0.04 1.87 1.83 2omoA1 LYS 66 HB3 -0.21 -0.03 0.10 -0.04 1.79 1.62 2omoA1 LYS 66 HG2 -0.95 -0.01 -0.06 -0.04 1.46 0.40 2omoA1 LYS 66 HG3 -0.25 0.07 -0.01 -0.04 1.46 1.23 2omoA1 LYS 66 HD2 -0.08 -0.01 -0.00 -0.04 1.69 1.55 2omoA1 LYS 66 HD3 -0.11 -0.01 -0.02 -0.04 1.68 1.50 2omoA1 LYS 66 HE2 -0.04 0.01 -0.06 -0.04 2.99 2.86 2omoA1 LYS 66 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.87 2omoA1 GLU 67 H -0.15 0.42 -0.61 -0.55 8.60 7.70 2omoA1 GLU 67 HA -0.03 0.00 0.56 -0.75 4.29 4.07 2omoA1 GLU 67 HB2 -0.07 0.30 0.14 -0.04 2.09 2.42 2omoA1 GLU 67 HB3 -0.04 0.00 0.04 -0.04 1.99 1.94 2omoA1 GLU 67 HG2 -0.04 0.00 -0.02 -0.04 2.34 2.24 2omoA1 GLU 67 HG3 -0.07 0.00 -0.03 -0.04 2.34 2.20 2omoA1 THR 68 H -0.19 0.42 -0.14 -0.55 8.28 7.82 2omoA1 THR 68 HA -0.08 0.09 0.39 -0.75 4.39 4.03 2omoA1 THR 68 HB -0.24 -0.08 0.14 -0.04 4.32 4.10 2omoA1 THR 68 HG23 -0.08 0.06 0.08 -0.04 1.22 1.25 2omoA1 ALA 69 H -0.02 0.17 0.20 -0.55 8.40 8.20 2omoA1 ALA 69 HA -0.02 0.13 0.51 -0.75 4.34 4.20 2omoA1 ALA 69 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 2omoA1 HIS 70 H -0.02 0.09 -0.10 -0.55 8.41 7.85 2omoA1 HIS 70 HA 0.03 0.09 0.35 -0.75 4.63 4.34 2omoA1 HIS 70 HB2 0.01 0.12 0.08 -0.04 3.26 3.43 2omoA1 HIS 70 HB3 -0.00 -0.00 0.08 -0.04 3.20 3.23 2omoA1 HIS 70 HD2 -0.07 0.09 -0.07 -0.04 6.97 6.87 2omoA1 HIS 70 HE1 -0.02 0.06 -0.05 -0.04 7.75 7.69 2omoA1 TYR 71 H -0.56 0.07 -0.24 -0.55 8.29 7.00 2omoA1 TYR 71 HA -0.05 0.08 0.53 -0.75 4.56 4.37 2omoA1 TYR 71 HB2 -0.88 0.03 0.07 -0.04 3.06 2.24 2omoA1 TYR 71 HB3 -0.42 0.12 0.08 -0.04 2.98 2.72 2omoA1 TYR 71 HD2 -0.05 0.10 -0.07 -0.04 7.15 7.09 2omoA1 TYR 71 HE2 0.18 0.02 -0.03 -0.04 6.85 6.97 2omoA1 LEU 72 H -0.06 0.48 -0.19 -0.55 8.37 8.06 2omoA1 LEU 72 HA -0.30 0.01 0.40 -0.75 4.35 3.71 2omoA1 LEU 72 HB2 -0.04 0.04 0.14 -0.04 1.64 1.73 2omoA1 LEU 72 HB3 -0.06 -0.06 0.02 -0.04 1.64 1.50 2omoA1 LEU 72 HG 0.07 0.17 -0.04 -0.04 1.64 1.80 2omoA1 LEU 72 HD13 -0.00 -0.04 -0.11 -0.04 0.93 0.75 2omoA1 LEU 72 HD23 0.06 -0.00 0.02 -0.04 0.89 0.93 2omoA1 THR 73 H -0.03 0.71 -0.09 -0.55 8.28 8.32 2omoA1 THR 73 HA -0.06 -0.01 0.48 -0.75 4.39 4.06 2omoA1 THR 73 HB 0.06 0.07 0.15 -0.04 4.32 4.56 2omoA1 THR 73 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.08 2omoA1 TRP 74 H 0.18 0.57 -0.11 -0.55 7.97 8.06 2omoA1 TRP 74 HA -0.10 -0.00 0.43 -0.75 4.62 4.20 2omoA1 TRP 74 HB2 0.01 0.10 0.17 -0.04 3.23 3.46 2omoA1 TRP 74 HB3 -0.07 0.09 0.24 -0.04 3.23 3.45 2omoA1 TRP 74 HD1 -0.06 0.19 -0.36 -0.04 7.22 6.95 2omoA1 TRP 74 HE1 -0.36 -0.02 -0.11 -0.04 10.20 9.67 2omoA1 TRP 74 HE3 -0.15 0.08 -0.06 -0.04 7.59 7.41 2omoA1 TRP 74 HZ2 0.30 -0.01 -0.11 -0.04 7.44 7.58 2omoA1 TRP 74 HZ3 0.22 -0.02 -0.08 -0.04 7.13 7.22 2omoA1 TRP 74 HH2 0.24 -0.02 -0.11 -0.04 7.19 7.26 2omoA1 ARG 75 H -0.05 0.73 -0.05 -0.55 8.46 8.54 2omoA1 ARG 75 HA -0.51 -0.02 0.28 -0.75 4.34 3.34 2omoA1 ARG 75 HB2 -0.50 0.03 0.08 -0.04 1.90 1.47 2omoA1 ARG 75 HB3 -0.33 0.07 0.14 -0.04 1.80 1.64 2omoA1 ARG 75 HG2 -0.15 -0.02 -0.17 -0.04 1.67 1.30 2omoA1 ARG 75 HG3 -0.00 -0.03 -0.00 -0.04 1.67 1.59 2omoA1 ARG 75 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.14 2omoA1 ARG 75 HD3 -0.06 0.01 -0.02 -0.04 3.22 3.11 2omoA1 ASP 76 H -0.21 0.57 -0.12 -0.55 8.40 8.09 2omoA1 ASP 76 HA -0.21 -0.01 0.47 -0.75 4.63 4.12 2omoA1 ASP 76 HB2 -0.15 0.11 0.15 -0.04 2.71 2.78 2omoA1 ASP 76 HB3 -0.15 -0.07 0.03 -0.04 2.70 2.46 2omoA1 THR 77 H -0.33 0.57 -0.20 -0.55 8.28 7.78 2omoA1 THR 77 HA -0.45 -0.02 0.44 -0.75 4.39 3.61 2omoA1 THR 77 HB -0.39 0.10 0.20 -0.04 4.32 4.19 2omoA1 THR 77 HG23 -0.40 -0.04 -0.05 -0.04 1.22 0.69 2omoA1 VAL 78 H -0.76 0.64 -0.04 -0.55 8.24 7.53 2omoA1 VAL 78 HA -1.14 0.06 0.37 -0.75 4.13 2.66 2omoA1 VAL 78 HB 0.01 -0.07 0.07 -0.04 2.12 2.09 2omoA1 VAL 78 HG13 -0.62 0.03 -0.03 -0.04 0.97 0.31 2omoA1 VAL 78 HG23 -1.10 0.06 -0.13 -0.04 0.95 -0.26 2omoA1 ALA 79 H -0.49 0.33 -0.45 -0.55 8.40 7.24 2omoA1 ALA 79 HA -0.22 0.01 0.25 -0.75 4.34 3.63 2omoA1 ALA 79 HB3 -0.21 0.04 0.12 -0.04 1.41 1.32 2omoA1 ASP 80 H -0.40 0.20 -0.24 -0.55 8.40 7.42 2omoA1 ASP 80 HA -0.05 0.09 0.32 -0.75 4.63 4.24 2omoA1 ASP 80 HB2 -0.19 0.06 0.03 -0.04 2.71 2.57 2omoA1 ASP 80 HB3 0.04 -0.04 0.10 -0.04 2.70 2.76 2omoA1 TRP 81 H -0.13 0.58 -0.52 -0.55 7.97 7.35 2omoA1 TRP 81 HA -0.02 0.11 0.70 -0.75 4.62 4.65 2omoA1 TRP 81 HB2 -0.00 0.13 0.13 -0.04 3.23 3.44 2omoA1 TRP 81 HB3 -0.00 -0.12 0.12 -0.04 3.23 3.19 2omoA1 TRP 81 HD1 -0.02 0.06 -0.37 -0.04 7.22 6.86 2omoA1 TRP 81 HE1 -0.02 -0.03 -0.04 -0.04 10.20 10.07 2omoA1 TRP 81 HE3 0.12 -0.00 -0.09 -0.04 7.59 7.57 2omoA1 TRP 81 HZ2 -0.02 -0.04 -0.01 -0.04 7.44 7.33 2omoA1 TRP 81 HZ3 -0.04 0.09 -0.27 -0.04 7.13 6.87 2omoA1 TRP 81 HH2 -0.02 -0.02 -0.05 -0.04 7.19 7.05 2omoA1 ALA 83 HA 0.03 -0.11 0.04 -0.75 4.34 3.55 2omoA1 ALA 83 HB3 0.02 -0.05 -0.22 -0.04 1.41 1.12 2omoA1 GLU 84 H 0.03 0.55 0.25 -0.55 8.60 8.88 2omoA1 GLU 84 HA 0.02 0.03 0.44 -0.75 4.29 4.02 2omoA1 GLU 84 HB2 0.03 -0.03 0.14 -0.04 2.09 2.19 2omoA1 GLU 84 HB3 0.02 0.06 -0.13 -0.04 1.99 1.90 2omoA1 GLU 84 HG2 0.04 -0.06 -0.11 -0.04 2.34 2.16 2omoA1 GLU 84 HG3 0.04 0.21 -0.31 -0.04 2.34 2.24 2omoA1 PRO 85 HA 0.05 -0.00 0.49 -0.51 4.44 4.46 2omoA1 PRO 85 HB2 0.05 0.02 0.03 -0.04 2.28 2.34 2omoA1 PRO 85 HB3 0.05 0.02 0.11 -0.04 2.02 2.16 2omoA1 PRO 85 HG2 0.03 -0.00 0.09 -0.04 2.03 2.11 2omoA1 PRO 85 HG3 0.03 0.02 0.10 -0.04 2.03 2.14 2omoA1 PRO 85 HD2 0.03 0.07 0.20 -0.04 3.68 3.94 2omoA1 PRO 85 HD3 0.02 0.11 0.19 -0.04 3.65 3.93 2omoA1 ARG 86 H 0.09 0.04 0.23 -0.55 8.46 8.28 2omoA1 ARG 86 HA 0.15 0.21 0.69 -0.75 4.34 4.64 2omoA1 ARG 86 HB2 0.19 -0.08 0.09 -0.04 1.90 2.06 2omoA1 ARG 86 HB3 0.24 -0.01 -0.01 -0.04 1.80 1.97 2omoA1 ARG 86 HG2 0.21 0.02 0.09 -0.04 1.67 1.94 2omoA1 ARG 86 HG3 0.14 0.02 0.09 -0.04 1.67 1.89 2omoA1 ARG 86 HD2 0.49 -0.03 -0.14 -0.04 3.22 3.51 2omoA1 ARG 86 HD3 0.45 0.01 -0.08 -0.04 3.22 3.55 2omoA1 LYS 87 H 0.21 0.44 0.35 -0.55 8.42 8.87 2omoA1 LYS 87 HA 0.13 0.17 0.78 -0.75 4.32 4.65 2omoA1 LYS 87 HB2 0.09 0.07 0.02 -0.04 1.87 2.01 2omoA1 LYS 87 HB3 0.16 -0.05 0.12 -0.04 1.79 1.98 2omoA1 LYS 87 HG2 0.05 -0.04 -0.08 -0.04 1.46 1.35 2omoA1 LYS 87 HG3 0.16 -0.01 -0.46 -0.04 1.46 1.10 2omoA1 LYS 87 HD2 0.09 -0.08 0.11 -0.04 1.69 1.77 2omoA1 LYS 87 HD3 0.07 0.03 0.07 -0.04 1.68 1.81 2omoA1 LYS 87 HE2 0.04 -0.03 0.03 -0.04 2.99 2.99 2omoA1 LYS 87 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 2omoA1 GLY 88 H 0.13 0.22 0.10 -0.55 8.43 8.34 2omoA1 GLY 88 HA2 0.15 0.26 0.87 -0.51 4.01 4.78 2omoA1 GLY 88 HA3 0.12 -0.00 0.24 -0.51 4.01 3.85 2omoA1 VAL 89 H 0.18 0.74 0.28 -0.55 8.24 8.89 2omoA1 VAL 89 HA 0.03 0.14 0.98 -0.75 4.13 4.52 2omoA1 VAL 89 HB 0.40 -0.02 0.15 -0.04 2.12 2.61 2omoA1 VAL 89 HG13 -0.18 0.01 -0.06 -0.04 0.97 0.70 2omoA1 VAL 89 HG23 0.19 0.01 -0.15 -0.04 0.95 0.97 2omoA1 ILE 90 H -0.11 0.15 0.14 -0.55 8.25 7.89 2omoA1 ILE 90 HA -0.13 0.26 0.83 -0.75 4.18 4.40 2omoA1 ILE 90 HB -0.12 -0.04 0.11 -0.04 1.89 1.80 2omoA1 ILE 90 HG12 -0.00 0.05 -0.06 -0.04 1.49 1.43 2omoA1 ILE 90 HG13 -0.01 -0.06 -0.13 -0.04 1.21 0.97 2omoA1 ILE 90 HG23 -0.32 0.00 -0.11 -0.04 0.93 0.46 2omoA1 ILE 90 HD13 0.06 -0.00 -0.02 -0.04 0.88 0.87 2omoA1 TYR 91 H -0.09 0.88 0.44 -0.55 8.29 8.96 2omoA1 TYR 91 HA -0.04 0.12 0.85 -0.75 4.56 4.74 2omoA1 TYR 91 HB2 -0.08 -0.01 -0.03 -0.04 3.06 2.90 2omoA1 TYR 91 HB3 -0.01 0.05 -0.06 -0.04 2.98 2.92 2omoA1 TYR 91 HD2 0.01 0.05 -0.11 -0.04 7.15 7.06 2omoA1 TYR 91 HE2 0.09 -0.02 -0.06 -0.04 6.85 6.82 2omoA1 GLY 92 H 0.10 0.18 0.15 -0.55 8.43 8.32 2omoA1 GLY 92 HA2 -0.01 0.16 1.02 -0.51 4.01 4.68 2omoA1 GLY 92 HA3 0.04 0.04 0.37 -0.51 4.01 3.95 2omoA1 GLY 93 H 0.04 0.21 0.13 -0.55 8.43 8.26 2omoA1 GLY 93 HA2 0.05 0.06 0.56 -0.51 4.01 4.17 2omoA1 GLY 93 HA3 0.06 0.14 0.24 -0.51 4.01 3.93 2omoA1 LEU 94 H 0.01 0.14 0.19 -0.55 8.37 8.16 2omoA1 LEU 94 HA -0.08 0.24 0.82 -0.75 4.35 4.58 2omoA1 LEU 94 HB2 -0.15 -0.03 0.07 -0.04 1.64 1.49 2omoA1 LEU 94 HB3 -0.46 -0.01 0.03 -0.04 1.64 1.16 2omoA1 LEU 94 HG 0.05 0.08 0.05 -0.04 1.64 1.78 2omoA1 LEU 94 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 2omoA1 LEU 94 HD23 0.07 -0.00 -0.16 -0.04 0.89 0.75 2omoA1 TYR 95 H 0.02 0.15 0.09 -0.55 8.29 7.99 2omoA1 TYR 95 HA -0.02 0.05 0.38 -0.75 4.56 4.22 2omoA1 TYR 95 HB2 -0.01 -0.01 -0.00 -0.04 3.06 2.99 2omoA1 TYR 95 HB3 -0.02 -0.02 0.01 -0.04 2.98 2.90 2omoA1 TYR 95 HD2 -0.04 -0.07 -0.03 -0.04 7.15 6.97 2omoA1 TYR 95 HE2 -0.08 -0.02 -0.04 -0.04 6.85 6.68 2omoA1 PRO 96 HA 0.14 0.03 0.33 -0.51 4.44 4.43 2omoA1 PRO 96 HB2 0.03 -0.05 -0.04 -0.04 2.28 2.17 2omoA1 PRO 96 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 2omoA1 PRO 96 HG2 0.04 0.08 -0.06 -0.04 2.03 2.05 2omoA1 PRO 96 HG3 0.04 0.05 0.03 -0.04 2.03 2.10 2omoA1 PRO 96 HD2 0.07 0.14 0.20 -0.04 3.68 4.04 2omoA1 PRO 96 HD3 0.06 0.07 0.21 -0.04 3.65 3.96 2omoA1 THR 97 H 0.01 0.09 0.13 -0.55 8.28 7.95 2omoA1 THR 97 HA -0.41 0.24 0.54 -0.75 4.39 4.00 2omoA1 THR 97 HB -0.69 0.01 0.07 -0.04 4.32 3.68 2omoA1 THR 97 HG23 -0.22 0.02 0.06 -0.04 1.22 1.04 2omoA1 GLY 98 H -0.03 -0.07 -0.17 -0.55 8.43 7.61 2omoA1 GLY 98 HA2 -0.00 0.02 0.14 -0.51 4.01 3.65 2omoA1 GLY 98 HA3 0.00 0.25 0.45 -0.51 4.01 4.20