============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 2 1.000 46.177 -26.443 48.272 -99.200 -91.000 HIS 6 0.900 59.040 -23.415 46.658 -99.200 -91.000 TRP 26 1.040 54.601 -23.102 36.992 -99.200 -91.000 TRP6 26 1.020 56.476 -22.027 37.954 -99.200 -91.000 HIS 39 0.900 54.407 -10.227 49.366 -99.200 -91.000 TYR 44 0.840 52.389 -21.983 33.399 -99.200 -91.000 HIS 49 0.900 54.683 -18.439 35.531 -99.200 -91.000 TYR 53 0.840 49.175 -4.499 44.835 -99.200 -91.000 HIS 61 0.900 37.310 -14.659 46.067 -99.200 -91.000 PHE 66 1.000 41.565 -13.048 42.227 -99.200 -91.000 TYR 72 0.840 37.471 -14.045 27.058 -99.200 -91.000 HIS 75 0.900 32.928 -11.049 18.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a1pB1 VAL 9 HA 0.12 -0.06 0.22 -0.75 4.13 3.66 3a1pB1 VAL 9 HB 0.05 -0.02 0.05 -0.04 2.12 2.16 3a1pB1 VAL 9 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 3a1pB1 VAL 9 HG23 0.03 0.01 0.04 -0.04 0.95 0.98 3a1pB1 PHE 10 H -0.02 0.23 0.16 -0.55 8.34 8.17 3a1pB1 PHE 10 HA 0.02 0.12 0.54 -0.75 4.62 4.55 3a1pB1 PHE 10 HB2 0.02 -0.03 0.05 -0.04 3.15 3.14 3a1pB1 PHE 10 HB3 0.02 0.19 -0.29 -0.04 3.06 2.94 3a1pB1 PHE 10 HD2 0.02 0.06 -0.27 -0.04 7.28 7.06 3a1pB1 PHE 10 HE2 0.03 -0.01 -0.15 -0.04 7.38 7.21 3a1pB1 PHE 10 HZ 0.04 -0.09 -0.11 -0.04 7.32 7.11 3a1pB1 VAL 11 H 0.08 0.27 0.14 -0.55 8.24 8.19 3a1pB1 VAL 11 HA -0.26 0.13 0.97 -0.75 4.13 4.22 3a1pB1 VAL 11 HB 0.00 -0.02 0.04 -0.04 2.12 2.10 3a1pB1 VAL 11 HG13 -0.04 0.03 -0.08 -0.04 0.97 0.84 3a1pB1 VAL 11 HG23 -0.05 0.09 -0.12 -0.04 0.95 0.84 3a1pB1 ASP 12 H -0.10 0.17 0.13 -0.55 8.40 8.05 3a1pB1 ASP 12 HA 0.23 0.09 0.45 -0.75 4.63 4.65 3a1pB1 ASP 12 HB2 0.13 0.06 0.17 -0.04 2.71 3.03 3a1pB1 ASP 12 HB3 0.08 -0.00 0.22 -0.04 2.70 2.95 3a1pB1 ASP 13 H 0.14 0.21 0.28 -0.55 8.40 8.48 3a1pB1 ASP 13 HA 0.06 0.10 0.36 -0.75 4.63 4.39 3a1pB1 ASP 13 HB2 0.09 -0.06 0.16 -0.04 2.71 2.87 3a1pB1 ASP 13 HB3 0.06 0.05 0.04 -0.04 2.70 2.81 3a1pB1 HIS 14 H 0.19 0.09 -0.13 -0.55 8.41 8.01 3a1pB1 HIS 14 HA 0.03 0.10 0.36 -0.75 4.63 4.37 3a1pB1 HIS 14 HB2 0.05 0.00 0.11 -0.04 3.26 3.39 3a1pB1 HIS 14 HB3 0.07 -0.06 0.05 -0.04 3.20 3.22 3a1pB1 HIS 14 HD2 0.09 0.02 -0.11 -0.04 6.97 6.93 3a1pB1 HIS 14 HE1 0.02 0.04 0.00 -0.04 7.75 7.76 3a1pB1 LEU 15 H 0.14 0.05 -0.24 -0.55 8.37 7.77 3a1pB1 LEU 15 HA 0.03 0.09 0.43 -0.75 4.35 4.15 3a1pB1 LEU 15 HB2 0.09 -0.06 0.09 -0.04 1.64 1.72 3a1pB1 LEU 15 HB3 0.05 0.07 0.15 -0.04 1.64 1.86 3a1pB1 LEU 15 HG -0.03 0.03 -0.27 -0.04 1.64 1.33 3a1pB1 LEU 15 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 3a1pB1 LEU 15 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 3a1pB1 LEU 16 H 0.01 0.56 -0.10 -0.55 8.37 8.29 3a1pB1 LEU 16 HA -0.04 0.02 0.35 -0.75 4.35 3.93 3a1pB1 LEU 16 HB2 -0.00 -0.04 -0.04 -0.04 1.64 1.52 3a1pB1 LEU 16 HB3 0.01 0.06 0.08 -0.04 1.64 1.74 3a1pB1 LEU 16 HG -0.01 0.01 -0.20 -0.04 1.64 1.40 3a1pB1 LEU 16 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 3a1pB1 LEU 16 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 3a1pB1 GLU 17 H -0.03 0.83 -0.06 -0.55 8.60 8.79 3a1pB1 GLU 17 HA -0.04 -0.01 0.37 -0.75 4.29 3.86 3a1pB1 GLU 17 HB2 -0.04 -0.05 0.08 -0.04 2.09 2.04 3a1pB1 GLU 17 HB3 -0.13 0.14 0.19 -0.04 1.99 2.16 3a1pB1 GLU 17 HG2 -0.11 0.03 -0.31 -0.04 2.34 1.91 3a1pB1 GLU 17 HG3 -0.05 -0.03 -0.01 -0.04 2.34 2.20 3a1pB1 LYS 18 H -0.12 0.48 -0.18 -0.55 8.42 8.04 3a1pB1 LYS 18 HA -0.09 -0.00 0.38 -0.75 4.32 3.85 3a1pB1 LYS 18 HB2 -0.13 0.07 0.18 -0.04 1.87 1.95 3a1pB1 LYS 18 HB3 -0.09 0.08 0.11 -0.04 1.79 1.85 3a1pB1 LYS 18 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.37 3a1pB1 LYS 18 HG3 -0.06 -0.00 -0.03 -0.04 1.46 1.32 3a1pB1 LYS 18 HD2 -0.07 -0.02 0.05 -0.04 1.69 1.61 3a1pB1 LYS 18 HD3 -0.09 -0.01 0.03 -0.04 1.68 1.57 3a1pB1 LYS 18 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 3a1pB1 LYS 18 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3a1pB1 VAL 19 H -0.11 0.53 -0.13 -0.55 8.24 7.98 3a1pB1 VAL 19 HA -0.35 0.02 0.40 -0.75 4.13 3.45 3a1pB1 VAL 19 HB -0.10 0.05 0.15 -0.04 2.12 2.18 3a1pB1 VAL 19 HG13 -0.15 -0.04 -0.26 -0.04 0.97 0.48 3a1pB1 VAL 19 HG23 -0.25 0.03 -0.01 -0.04 0.95 0.68 3a1pB1 LEU 20 H -0.05 0.74 -0.03 -0.55 8.37 8.48 3a1pB1 LEU 20 HA 0.00 0.02 0.43 -0.75 4.35 4.04 3a1pB1 LEU 20 HB2 -0.02 0.09 0.16 -0.04 1.64 1.83 3a1pB1 LEU 20 HB3 -0.01 -0.04 -0.00 -0.04 1.64 1.55 3a1pB1 LEU 20 HG -0.02 0.09 -0.02 -0.04 1.64 1.65 3a1pB1 LEU 20 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.82 3a1pB1 LEU 20 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 3a1pB1 GLU 21 H -0.04 0.66 -0.11 -0.55 8.60 8.56 3a1pB1 GLU 21 HA -0.01 -0.02 0.38 -0.75 4.29 3.88 3a1pB1 GLU 21 HB2 -0.03 0.01 0.12 -0.04 2.09 2.15 3a1pB1 GLU 21 HB3 -0.03 0.18 0.19 -0.04 1.99 2.28 3a1pB1 GLU 21 HG2 -0.01 -0.01 -0.17 -0.04 2.34 2.12 3a1pB1 GLU 21 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.28 3a1pB1 LEU 22 H -0.02 0.53 -0.16 -0.55 8.37 8.18 3a1pB1 LEU 22 HA 0.04 -0.06 0.45 -0.75 4.35 4.02 3a1pB1 LEU 22 HB2 0.06 0.13 0.19 -0.04 1.64 1.99 3a1pB1 LEU 22 HB3 0.22 0.18 0.00 -0.04 1.64 2.00 3a1pB1 LEU 22 HG -0.02 0.12 0.03 -0.04 1.64 1.74 3a1pB1 LEU 22 HD13 -0.01 -0.05 -0.03 -0.04 0.93 0.80 3a1pB1 LEU 22 HD23 0.04 -0.04 -0.12 -0.04 0.89 0.73 3a1pB1 ASN 23 H 0.08 0.59 -0.04 -0.55 8.53 8.61 3a1pB1 ASN 23 HA 0.06 0.05 0.43 -0.75 4.76 4.54 3a1pB1 ASN 23 HB2 0.05 0.06 0.19 -0.04 2.88 3.13 3a1pB1 ASN 23 HB3 0.04 -0.07 0.04 -0.04 2.79 2.76 3a1pB1 ASN 23 HD21 0.14 0.35 0.08 -0.04 7.03 7.56 3a1pB1 ASN 23 HD22 0.06 -0.15 -0.02 -0.04 7.74 7.59 3a1pB1 ALA 24 H 0.02 0.46 -0.27 -0.55 8.40 8.06 3a1pB1 ALA 24 HA 0.01 0.03 0.49 -0.75 4.34 4.12 3a1pB1 ALA 24 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 3a1pB1 LYS 25 H 0.02 0.33 -0.14 -0.55 8.42 8.07 3a1pB1 LYS 25 HA 0.01 0.07 0.62 -0.75 4.32 4.26 3a1pB1 LYS 25 HB2 0.02 0.00 0.16 -0.04 1.87 2.01 3a1pB1 LYS 25 HB3 0.01 -0.06 0.06 -0.04 1.79 1.76 3a1pB1 LYS 25 HG2 0.01 -0.03 0.02 -0.04 1.46 1.41 3a1pB1 LYS 25 HG3 0.01 0.18 0.07 -0.04 1.46 1.68 3a1pB1 LYS 25 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 3a1pB1 LYS 25 HD3 0.01 -0.03 0.00 -0.04 1.68 1.61 3a1pB1 LYS 25 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 3a1pB1 LYS 25 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.88 3a1pB1 GLY 26 H 0.02 0.41 -0.15 -0.55 8.43 8.16 3a1pB1 GLY 26 HA2 0.00 0.05 0.30 -0.51 4.01 3.84 3a1pB1 GLY 26 HA3 0.00 0.05 0.55 -0.51 4.01 4.11 3a1pB1 GLU 27 H 0.03 0.15 -0.09 -0.55 8.60 8.14 3a1pB1 GLU 27 HA 0.01 0.13 0.61 -0.75 4.29 4.29 3a1pB1 GLU 27 HB2 0.04 -0.03 -0.02 -0.04 2.09 2.04 3a1pB1 GLU 27 HB3 0.03 -0.04 -0.04 -0.04 1.99 1.90 3a1pB1 GLU 27 HG2 0.02 0.00 -0.15 -0.04 2.34 2.17 3a1pB1 GLU 27 HG3 0.02 -0.04 -0.04 -0.04 2.34 2.23 3a1pB1 LYS 28 H 0.02 0.21 0.10 -0.55 8.42 8.20 3a1pB1 LYS 28 HA 0.08 0.15 0.79 -0.75 4.32 4.58 3a1pB1 LYS 28 HB2 0.02 -0.05 0.16 -0.04 1.87 1.96 3a1pB1 LYS 28 HB3 0.03 -0.01 0.01 -0.04 1.79 1.78 3a1pB1 LYS 28 HG2 -0.02 0.04 -0.32 -0.04 1.46 1.11 3a1pB1 LYS 28 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.35 3a1pB1 LYS 28 HD2 -0.12 0.10 0.01 -0.04 1.69 1.64 3a1pB1 LYS 28 HD3 -0.19 0.08 -0.02 -0.04 1.68 1.51 3a1pB1 LYS 28 HE2 -0.12 0.01 -0.14 -0.04 2.99 2.70 3a1pB1 LYS 28 HE3 -0.08 -0.06 -0.04 -0.04 2.99 2.77 3a1pB1 ARG 29 H 0.12 0.29 0.10 -0.55 8.46 8.42 3a1pB1 ARG 29 HA 0.03 0.12 0.82 -0.75 4.34 4.56 3a1pB1 ARG 29 HB2 0.03 -0.02 -0.22 -0.04 1.90 1.65 3a1pB1 ARG 29 HB3 0.03 0.01 -0.05 -0.04 1.80 1.74 3a1pB1 ARG 29 HG2 0.01 0.15 -0.06 -0.04 1.67 1.74 3a1pB1 ARG 29 HG3 0.02 -0.02 0.07 -0.04 1.67 1.69 3a1pB1 ARG 29 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.13 3a1pB1 ARG 29 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.16 3a1pB1 LEU 30 H 0.02 0.10 0.13 -0.55 8.37 8.08 3a1pB1 LEU 30 HA 0.02 0.19 0.55 -0.75 4.35 4.36 3a1pB1 LEU 30 HB2 0.01 0.01 0.09 -0.04 1.64 1.71 3a1pB1 LEU 30 HB3 -0.01 -0.03 0.12 -0.04 1.64 1.67 3a1pB1 LEU 30 HG -0.05 -0.05 -0.35 -0.04 1.64 1.16 3a1pB1 LEU 30 HD13 -0.00 0.07 -0.14 -0.04 0.93 0.82 3a1pB1 LEU 30 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.74 3a1pB1 ILE 31 H -0.01 0.58 0.41 -0.55 8.25 8.68 3a1pB1 ILE 31 HA -0.02 0.16 1.02 -0.75 4.18 4.59 3a1pB1 ILE 31 HB -0.05 -0.05 0.15 -0.04 1.89 1.90 3a1pB1 ILE 31 HG12 -0.04 0.01 -0.14 -0.04 1.49 1.27 3a1pB1 ILE 31 HG13 -0.03 0.24 -0.09 -0.04 1.21 1.28 3a1pB1 ILE 31 HG23 -0.02 -0.00 -0.11 -0.04 0.93 0.76 3a1pB1 ILE 31 HD13 -0.21 -0.02 -0.10 -0.04 0.88 0.52 3a1pB1 LYS 32 H -0.05 0.18 0.14 -0.55 8.42 8.13 3a1pB1 LYS 32 HA -0.24 0.19 0.81 -0.75 4.32 4.32 3a1pB1 LYS 32 HB2 -0.12 -0.01 0.12 -0.04 1.87 1.82 3a1pB1 LYS 32 HB3 -0.78 -0.01 -0.04 -0.04 1.79 0.92 3a1pB1 LYS 32 HG2 -0.54 0.03 -0.04 -0.04 1.46 0.87 3a1pB1 LYS 32 HG3 -0.21 0.01 -0.08 -0.04 1.46 1.15 3a1pB1 LYS 32 HD2 -0.13 0.00 -0.02 -0.04 1.69 1.50 3a1pB1 LYS 32 HD3 -0.82 -0.02 -0.05 -0.04 1.68 0.75 3a1pB1 LYS 32 HE2 -0.34 0.00 -0.04 -0.04 2.99 2.56 3a1pB1 LYS 32 HE3 -0.14 0.02 -0.04 -0.04 2.99 2.79 3a1pB1 THR 33 H -0.22 0.73 0.34 -0.55 8.28 8.58 3a1pB1 THR 33 HA 0.17 0.11 0.64 -0.75 4.39 4.56 3a1pB1 THR 33 HB 0.05 0.13 -0.20 -0.04 4.32 4.26 3a1pB1 THR 33 HG23 0.01 0.03 -0.20 -0.04 1.22 1.02 3a1pB1 TRP 34 H 0.53 0.17 0.15 -0.55 7.97 8.26 3a1pB1 TRP 34 HA 0.11 0.15 0.83 -0.75 4.62 4.96 3a1pB1 TRP 34 HB2 -0.01 -0.00 0.08 -0.04 3.23 3.25 3a1pB1 TRP 34 HB3 -0.02 0.04 0.17 -0.04 3.23 3.38 3a1pB1 TRP 34 HD1 -0.72 0.00 -0.01 -0.04 7.22 6.45 3a1pB1 TRP 34 HE1 -0.98 0.04 -0.10 -0.04 10.20 9.12 3a1pB1 TRP 34 HE3 0.02 -0.08 -0.05 -0.04 7.59 7.45 3a1pB1 TRP 34 HZ2 0.08 0.04 -0.08 -0.04 7.44 7.43 3a1pB1 TRP 34 HZ3 -0.00 0.08 -0.14 -0.04 7.13 7.03 3a1pB1 TRP 34 HH2 -0.05 0.04 -0.08 -0.04 7.19 7.06 3a1pB1 SER 35 H 0.17 0.07 -0.14 -0.55 8.46 8.02 3a1pB1 SER 35 HA 0.17 0.20 0.89 -0.75 4.49 4.99 3a1pB1 SER 35 HB2 0.17 0.03 0.09 -0.04 3.95 4.20 3a1pB1 SER 35 HB3 0.11 0.02 0.21 -0.04 3.93 4.24 3a1pB1 ARG 36 H 0.12 0.34 0.09 -0.55 8.46 8.45 3a1pB1 ARG 36 HA 0.04 0.10 0.36 -0.75 4.34 4.09 3a1pB1 ARG 36 HB2 0.07 -0.00 0.07 -0.04 1.90 2.00 3a1pB1 ARG 36 HB3 0.03 -0.02 0.08 -0.04 1.80 1.86 3a1pB1 ARG 36 HG2 0.03 0.10 -0.01 -0.04 1.67 1.75 3a1pB1 ARG 36 HG3 0.09 -0.08 -0.03 -0.04 1.67 1.61 3a1pB1 ARG 36 HD2 0.04 0.14 0.04 -0.04 3.22 3.40 3a1pB1 ARG 36 HD3 0.07 -0.08 0.02 -0.04 3.22 3.19 3a1pB1 ARG 37 H 0.12 0.00 -0.14 -0.55 8.46 7.89 3a1pB1 ARG 37 HA 0.07 0.14 0.54 -0.75 4.34 4.33 3a1pB1 ARG 37 HB2 0.37 -0.09 0.06 -0.04 1.90 2.19 3a1pB1 ARG 37 HB3 0.46 0.06 -0.05 -0.04 1.80 2.24 3a1pB1 ARG 37 HG2 0.13 -0.05 0.01 -0.04 1.67 1.71 3a1pB1 ARG 37 HG3 0.18 0.02 0.01 -0.04 1.67 1.84 3a1pB1 ARG 37 HD2 0.09 0.01 -0.00 -0.04 3.22 3.28 3a1pB1 ARG 37 HD3 0.09 0.02 -0.00 -0.04 3.22 3.29 3a1pB1 SER 38 H -0.12 -0.03 -0.21 -0.55 8.46 7.56 3a1pB1 SER 38 HA -1.11 0.24 0.44 -0.75 4.49 3.31 3a1pB1 SER 38 HB2 -0.30 -0.07 0.27 -0.04 3.95 3.80 3a1pB1 SER 38 HB3 -0.28 -0.15 0.17 -0.04 3.93 3.63 3a1pB1 THR 39 H -0.35 0.56 0.36 -0.55 8.28 8.30 3a1pB1 THR 39 HA -0.05 0.24 0.73 -0.75 4.39 4.56 3a1pB1 THR 39 HB -0.08 -0.12 -0.04 -0.04 4.32 4.04 3a1pB1 THR 39 HG23 -0.02 0.06 -0.20 -0.04 1.22 1.02 3a1pB1 ILE 40 H 0.03 0.75 0.23 -0.55 8.25 8.71 3a1pB1 ILE 40 HA -0.01 0.01 0.55 -0.75 4.18 3.98 3a1pB1 ILE 40 HB 0.08 0.12 0.10 -0.04 1.89 2.14 3a1pB1 ILE 40 HG12 0.02 -0.05 -0.11 -0.04 1.49 1.31 3a1pB1 ILE 40 HG13 0.09 0.03 -0.13 -0.04 1.21 1.15 3a1pB1 ILE 40 HG23 -0.01 -0.04 -0.36 -0.04 0.93 0.48 3a1pB1 ILE 40 HD13 0.15 0.01 -0.19 -0.04 0.88 0.81 3a1pB1 VAL 41 H -0.02 0.15 0.17 -0.55 8.24 7.99 3a1pB1 VAL 41 HA -0.01 0.28 0.94 -0.75 4.13 4.59 3a1pB1 VAL 41 HB -0.01 0.02 0.06 -0.04 2.12 2.15 3a1pB1 VAL 41 HG13 -0.01 0.05 -0.17 -0.04 0.97 0.79 3a1pB1 VAL 41 HG23 -0.01 -0.04 -0.01 -0.04 0.95 0.85 3a1pB1 PRO 42 HA -0.01 0.06 0.34 -0.51 4.44 4.32 3a1pB1 PRO 42 HB2 -0.00 0.02 0.03 -0.04 2.28 2.29 3a1pB1 PRO 42 HB3 -0.01 0.07 0.07 -0.04 2.02 2.12 3a1pB1 PRO 42 HG2 -0.00 0.07 0.07 -0.04 2.03 2.13 3a1pB1 PRO 42 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 3a1pB1 PRO 42 HD2 -0.00 0.11 0.18 -0.04 3.68 3.92 3a1pB1 PRO 42 HD3 -0.01 0.20 0.23 -0.04 3.65 4.03 3a1pB1 GLU 43 H 0.00 0.05 -0.43 -0.55 8.60 7.67 3a1pB1 GLU 43 HA 0.02 0.14 0.40 -0.75 4.29 4.10 3a1pB1 GLU 43 HB2 0.00 -0.05 -0.05 -0.04 2.09 1.96 3a1pB1 GLU 43 HB3 0.02 0.06 0.02 -0.04 1.99 2.05 3a1pB1 GLU 43 HG2 0.01 0.03 -0.02 -0.04 2.34 2.32 3a1pB1 GLU 43 HG3 0.01 0.04 -0.03 -0.04 2.34 2.32 3a1pB1 MET 44 H 0.01 0.63 -0.24 -0.55 8.47 8.32 3a1pB1 MET 44 HA 0.15 0.14 0.55 -0.75 4.52 4.61 3a1pB1 MET 44 HB2 -0.02 0.07 -0.03 -0.04 2.15 2.13 3a1pB1 MET 44 HB3 -0.02 -0.05 0.04 -0.04 2.03 1.97 3a1pB1 MET 44 HG2 -0.05 0.02 -0.07 -0.04 2.63 2.48 3a1pB1 MET 44 HG3 -0.02 -0.05 -0.01 -0.04 2.56 2.44 3a1pB1 MET 44 HE3 -0.04 -0.00 -0.07 -0.04 2.10 1.95 3a1pB1 VAL 45 H -0.01 0.37 -0.33 -0.55 8.24 7.72 3a1pB1 VAL 45 HA -0.14 -0.02 0.23 -0.75 4.13 3.44 3a1pB1 VAL 45 HB -0.05 0.11 0.07 -0.04 2.12 2.21 3a1pB1 VAL 45 HG13 -0.08 -0.03 -0.17 -0.04 0.97 0.64 3a1pB1 VAL 45 HG23 -0.04 -0.02 -0.12 -0.04 0.95 0.72 3a1pB1 GLY 46 H -0.40 0.55 0.30 -0.55 8.43 8.33 3a1pB1 GLY 46 HA2 -0.35 -0.02 0.36 -0.51 4.01 3.48 3a1pB1 GLY 46 HA3 -0.17 0.13 0.66 -0.51 4.01 4.12 3a1pB1 HIS 47 H -0.14 0.40 -0.10 -0.55 8.41 8.03 3a1pB1 HIS 47 HA -0.03 0.15 0.74 -0.75 4.63 4.74 3a1pB1 HIS 47 HB2 -0.09 0.18 0.09 -0.04 3.26 3.40 3a1pB1 HIS 47 HB3 -0.05 -0.07 -0.01 -0.04 3.20 3.02 3a1pB1 HIS 47 HD2 -0.05 0.06 0.01 -0.04 6.97 6.94 3a1pB1 HIS 47 HE1 -0.01 0.04 0.01 -0.04 7.75 7.74 3a1pB1 THR 48 H 0.14 0.22 0.09 -0.55 8.28 8.18 3a1pB1 THR 48 HA 0.06 0.35 0.95 -0.75 4.39 4.99 3a1pB1 THR 48 HB 0.08 -0.06 0.07 -0.04 4.32 4.37 3a1pB1 THR 48 HG23 0.05 -0.02 -0.23 -0.04 1.22 0.98 3a1pB1 ILE 49 H -0.00 0.62 0.24 -0.55 8.25 8.55 3a1pB1 ILE 49 HA -0.02 0.22 1.09 -0.75 4.18 4.72 3a1pB1 ILE 49 HB -0.01 0.02 0.09 -0.04 1.89 1.94 3a1pB1 ILE 49 HG12 -0.05 0.04 -0.13 -0.04 1.49 1.31 3a1pB1 ILE 49 HG13 -0.01 -0.03 -0.29 -0.04 1.21 0.83 3a1pB1 ILE 49 HG23 -0.02 -0.00 -0.19 -0.04 0.93 0.68 3a1pB1 ILE 49 HD13 -0.04 -0.01 -0.07 -0.04 0.88 0.72 3a1pB1 ALA 50 H -0.04 0.71 0.22 -0.55 8.40 8.75 3a1pB1 ALA 50 HA 0.01 0.19 0.33 -0.75 4.34 4.12 3a1pB1 ALA 50 HB3 -0.06 -0.03 -0.11 -0.04 1.41 1.17 3a1pB1 VAL 51 H 0.01 0.76 0.13 -0.55 8.24 8.60 3a1pB1 VAL 51 HA -0.02 0.13 0.77 -0.75 4.13 4.26 3a1pB1 VAL 51 HB 0.02 0.09 0.02 -0.04 2.12 2.20 3a1pB1 VAL 51 HG13 0.02 0.02 -0.28 -0.04 0.97 0.68 3a1pB1 VAL 51 HG23 0.04 0.03 -0.17 -0.04 0.95 0.81 3a1pB1 TYR 52 H -0.09 0.32 0.30 -0.55 8.29 8.27 3a1pB1 TYR 52 HA -0.52 0.17 0.53 -0.75 4.56 3.98 3a1pB1 TYR 52 HB2 -0.99 0.09 0.15 -0.04 3.06 2.27 3a1pB1 TYR 52 HB3 -0.19 -0.02 0.12 -0.04 2.98 2.84 3a1pB1 TYR 52 HD2 -0.84 0.04 -0.20 -0.04 7.15 6.11 3a1pB1 TYR 52 HE2 0.03 0.11 -0.23 -0.04 6.85 6.72 3a1pB1 ASN 53 H -0.65 0.39 0.33 -0.55 8.53 8.05 3a1pB1 ASN 53 HA -0.13 0.27 0.90 -0.75 4.76 5.04 3a1pB1 ASN 53 HB2 -0.13 -0.06 -0.03 -0.04 2.88 2.63 3a1pB1 ASN 53 HB3 -0.14 0.21 -0.14 -0.04 2.79 2.68 3a1pB1 ASN 53 HD21 -0.13 -0.12 -0.02 -0.04 7.03 6.72 3a1pB1 ASN 53 HD22 -0.11 0.52 -0.05 -0.04 7.74 8.06 3a1pB1 GLY 54 H -1.11 0.08 -0.09 -0.55 8.43 6.76 3a1pB1 GLY 54 HA2 -0.00 0.03 0.31 -0.51 4.01 3.84 3a1pB1 GLY 54 HA3 -0.12 0.25 0.84 -0.51 4.01 4.47 3a1pB1 LYS 55 H -0.56 -0.11 -0.17 -0.55 8.42 7.03 3a1pB1 LYS 55 HA -0.06 0.21 0.82 -0.75 4.32 4.54 3a1pB1 LYS 55 HB2 -0.07 0.07 -0.15 -0.04 1.87 1.68 3a1pB1 LYS 55 HB3 -0.14 -0.05 -0.02 -0.04 1.79 1.54 3a1pB1 LYS 55 HG2 -0.05 -0.00 -0.20 -0.04 1.46 1.17 3a1pB1 LYS 55 HG3 -0.01 0.01 0.05 -0.04 1.46 1.47 3a1pB1 LYS 55 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 3a1pB1 LYS 55 HD3 -0.05 -0.03 -0.06 -0.04 1.68 1.51 3a1pB1 LYS 55 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 3a1pB1 LYS 55 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 3a1pB1 GLN 56 H -0.42 -0.01 0.16 -0.55 8.47 7.66 3a1pB1 GLN 56 HA -0.01 0.24 0.86 -0.75 4.36 4.69 3a1pB1 GLN 56 HB2 -0.11 -0.06 -0.06 -0.04 2.15 1.88 3a1pB1 GLN 56 HB3 -0.05 0.14 -0.17 -0.04 2.02 1.90 3a1pB1 GLN 56 HG2 0.02 0.02 0.05 -0.04 2.40 2.44 3a1pB1 GLN 56 HG3 -0.02 0.04 -0.22 -0.04 2.39 2.14 3a1pB1 GLN 56 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.90 3a1pB1 GLN 56 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 3a1pB1 HIS 57 H 0.14 0.21 0.06 -0.55 8.41 8.27 3a1pB1 HIS 57 HA -0.07 0.19 0.38 -0.75 4.63 4.37 3a1pB1 HIS 57 HB2 -0.05 -0.01 0.06 -0.04 3.26 3.22 3a1pB1 HIS 57 HB3 -0.11 -0.01 -0.28 -0.04 3.20 2.75 3a1pB1 HIS 57 HD2 -0.54 0.29 -0.07 -0.04 6.97 6.61 3a1pB1 HIS 57 HE1 0.05 0.02 -0.11 -0.04 7.75 7.66 3a1pB1 VAL 58 H -0.03 0.90 0.19 -0.55 8.24 8.74 3a1pB1 VAL 58 HA -0.00 0.13 0.76 -0.75 4.13 4.26 3a1pB1 VAL 58 HB -0.01 -0.02 0.20 -0.04 2.12 2.26 3a1pB1 VAL 58 HG13 0.01 0.04 -0.02 -0.04 0.97 0.96 3a1pB1 VAL 58 HG23 -0.06 0.01 -0.07 -0.04 0.95 0.79 3a1pB1 PRO 59 HA 0.01 0.05 0.33 -0.51 4.44 4.33 3a1pB1 PRO 59 HB2 0.02 0.00 -0.13 -0.04 2.28 2.14 3a1pB1 PRO 59 HB3 0.01 -0.02 -0.03 -0.04 2.02 1.93 3a1pB1 PRO 59 HG2 0.01 0.04 0.09 -0.04 2.03 2.14 3a1pB1 PRO 59 HG3 0.01 0.02 0.05 -0.04 2.03 2.06 3a1pB1 PRO 59 HD2 0.01 0.08 0.26 -0.04 3.68 3.98 3a1pB1 PRO 59 HD3 0.01 0.21 0.20 -0.04 3.65 4.03 3a1pB1 VAL 60 H 0.02 0.39 0.18 -0.55 8.24 8.27 3a1pB1 VAL 60 HA 0.01 0.21 1.00 -0.75 4.13 4.60 3a1pB1 VAL 60 HB -0.02 -0.07 0.17 -0.04 2.12 2.16 3a1pB1 VAL 60 HG13 -0.20 -0.02 -0.24 -0.04 0.97 0.47 3a1pB1 VAL 60 HG23 0.08 0.07 -0.17 -0.04 0.95 0.90 3a1pB1 TYR 61 H 0.08 0.21 0.07 -0.55 8.29 8.09 3a1pB1 TYR 61 HA -0.04 0.22 0.77 -0.75 4.56 4.75 3a1pB1 TYR 61 HB2 -0.04 -0.02 0.04 -0.04 3.06 3.00 3a1pB1 TYR 61 HB3 -0.06 -0.02 0.15 -0.04 2.98 3.01 3a1pB1 TYR 61 HD2 -0.04 -0.06 -0.15 -0.04 7.15 6.86 3a1pB1 TYR 61 HE2 -0.04 0.04 -0.09 -0.04 6.85 6.72 3a1pB1 ILE 62 H -0.35 0.61 0.27 -0.55 8.25 8.22 3a1pB1 ILE 62 HA -0.28 0.00 0.39 -0.75 4.18 3.53 3a1pB1 ILE 62 HB -0.23 0.03 0.24 -0.04 1.89 1.89 3a1pB1 ILE 62 HG12 -0.13 0.17 0.09 -0.04 1.49 1.58 3a1pB1 ILE 62 HG13 -0.07 -0.01 -0.02 -0.04 1.21 1.06 3a1pB1 ILE 62 HG23 -0.13 -0.04 -0.37 -0.04 0.93 0.35 3a1pB1 ILE 62 HD13 -0.13 -0.03 -0.13 -0.04 0.88 0.56 3a1pB1 THR 63 H -0.22 0.14 0.21 -0.55 8.28 7.86 3a1pB1 THR 63 HA -0.13 0.24 0.93 -0.75 4.39 4.67 3a1pB1 THR 63 HB -0.02 -0.05 0.14 -0.04 4.32 4.35 3a1pB1 THR 63 HG23 0.01 0.10 -0.08 -0.04 1.22 1.21 3a1pB1 GLU 64 H -0.04 0.22 0.14 -0.55 8.60 8.38 3a1pB1 GLU 64 HA -0.03 0.08 0.35 -0.75 4.29 3.94 3a1pB1 GLU 64 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.15 3a1pB1 GLU 64 HB3 -0.00 0.06 0.01 -0.04 1.99 2.02 3a1pB1 GLU 64 HG2 -0.02 -0.03 0.09 -0.04 2.34 2.34 3a1pB1 GLU 64 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39 3a1pB1 ASN 65 H -0.01 0.05 -0.18 -0.55 8.53 7.85 3a1pB1 ASN 65 HA 0.05 0.10 0.34 -0.75 4.76 4.49 3a1pB1 ASN 65 HB2 0.02 0.04 -0.08 -0.04 2.88 2.82 3a1pB1 ASN 65 HB3 0.05 0.05 0.06 -0.04 2.79 2.90 3a1pB1 ASN 65 HD21 0.00 0.03 0.02 -0.04 7.03 7.04 3a1pB1 ASN 65 HD22 -0.01 0.06 -0.01 -0.04 7.74 7.74 3a1pB1 MET 66 H -0.04 0.20 -0.44 -0.55 8.47 7.64 3a1pB1 MET 66 HA 0.23 0.09 0.41 -0.75 4.52 4.49 3a1pB1 MET 66 HB2 -0.16 0.11 0.04 -0.04 2.15 2.09 3a1pB1 MET 66 HB3 -0.18 -0.03 -0.03 -0.04 2.03 1.75 3a1pB1 MET 66 HG2 -0.83 0.06 -0.05 -0.04 2.63 1.77 3a1pB1 MET 66 HG3 -0.27 -0.09 -0.02 -0.04 2.56 2.14 3a1pB1 MET 66 HE3 -0.39 0.02 -0.00 -0.04 2.10 1.69 3a1pB1 VAL 67 H 0.03 0.40 -0.32 -0.55 8.24 7.79 3a1pB1 VAL 67 HA 0.02 -0.05 0.22 -0.75 4.13 3.57 3a1pB1 VAL 67 HB 0.01 0.12 0.10 -0.04 2.12 2.31 3a1pB1 VAL 67 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 3a1pB1 VAL 67 HG23 -0.01 -0.03 -0.09 -0.04 0.95 0.78 3a1pB1 GLY 68 H 0.01 0.48 0.31 -0.55 8.43 8.68 3a1pB1 GLY 68 HA2 -0.04 -0.05 0.39 -0.51 4.01 3.80 3a1pB1 GLY 68 HA3 -0.09 0.16 0.74 -0.51 4.01 4.31 3a1pB1 HIS 69 H 0.16 0.57 -0.11 -0.55 8.41 8.48 3a1pB1 HIS 69 HA 0.03 0.12 0.77 -0.75 4.63 4.80 3a1pB1 HIS 69 HB2 0.30 0.15 0.08 -0.04 3.26 3.75 3a1pB1 HIS 69 HB3 0.07 -0.04 0.10 -0.04 3.20 3.29 3a1pB1 HIS 69 HD2 0.14 0.17 -0.02 -0.04 6.97 7.21 3a1pB1 HIS 69 HE1 0.02 -0.04 -0.01 -0.04 7.75 7.67 3a1pB1 LYS 70 H 0.10 0.11 0.20 -0.55 8.42 8.28 3a1pB1 LYS 70 HA 0.02 0.28 0.74 -0.75 4.32 4.60 3a1pB1 LYS 70 HB2 -0.02 -0.13 0.14 -0.04 1.87 1.83 3a1pB1 LYS 70 HB3 0.00 0.16 0.16 -0.04 1.79 2.07 3a1pB1 LYS 70 HG2 0.03 -0.05 0.08 -0.04 1.46 1.48 3a1pB1 LYS 70 HG3 0.02 -0.03 0.07 -0.04 1.46 1.47 3a1pB1 LYS 70 HD2 -0.01 0.41 0.07 -0.04 1.69 2.12 3a1pB1 LYS 70 HD3 -0.01 -0.05 -0.13 -0.04 1.68 1.45 3a1pB1 LYS 70 HE2 0.05 -0.01 0.03 -0.04 2.99 3.01 3a1pB1 LYS 70 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 3a1pB1 LEU 71 H 0.03 0.57 0.17 -0.55 8.37 8.59 3a1pB1 LEU 71 HA 0.24 0.05 0.33 -0.75 4.35 4.22 3a1pB1 LEU 71 HB2 0.03 0.09 0.11 -0.04 1.64 1.83 3a1pB1 LEU 71 HB3 0.06 -0.04 -0.07 -0.04 1.64 1.55 3a1pB1 LEU 71 HG 0.03 0.07 -0.09 -0.04 1.64 1.61 3a1pB1 LEU 71 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 3a1pB1 LEU 71 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.83 3a1pB1 GLY 72 H 0.01 0.47 -0.10 -0.55 8.43 8.25 3a1pB1 GLY 72 HA2 -0.01 0.08 0.36 -0.51 4.01 3.93 3a1pB1 GLY 72 HA3 -0.02 0.03 0.28 -0.51 4.01 3.79 3a1pB1 GLU 73 H -0.19 0.36 -0.46 -0.55 8.60 7.77 3a1pB1 GLU 73 HA -0.26 0.02 0.34 -0.75 4.29 3.64 3a1pB1 GLU 73 HB2 -0.94 0.21 0.06 -0.04 2.09 1.38 3a1pB1 GLU 73 HB3 -0.77 -0.02 0.08 -0.04 1.99 1.24 3a1pB1 GLU 73 HG2 -0.17 -0.01 0.05 -0.04 2.34 2.17 3a1pB1 GLU 73 HG3 -0.14 -0.07 0.08 -0.04 2.34 2.16 3a1pB1 PHE 74 H -0.12 0.44 -0.48 -0.55 8.34 7.62 3a1pB1 PHE 74 HA -0.03 0.18 0.92 -0.75 4.62 4.95 3a1pB1 PHE 74 HB2 -0.02 0.06 0.01 -0.04 3.15 3.16 3a1pB1 PHE 74 HB3 -0.02 -0.03 0.12 -0.04 3.06 3.09 3a1pB1 PHE 74 HD2 -0.03 0.04 -0.05 -0.04 7.28 7.19 3a1pB1 PHE 74 HE2 -0.07 -0.00 -0.13 -0.04 7.38 7.14 3a1pB1 PHE 74 HZ -0.29 0.01 -0.06 -0.04 7.32 6.95 3a1pB1 ALA 75 H -0.02 0.34 -0.25 -0.55 8.40 7.93 3a1pB1 ALA 75 HA 0.01 0.20 0.88 -0.75 4.34 4.67 3a1pB1 ALA 75 HB3 -0.01 -0.01 0.00 -0.04 1.41 1.35 3a1pB1 PRO 76 HA -0.03 0.07 0.64 -0.51 4.44 4.61 3a1pB1 PRO 76 HB2 0.01 0.04 0.09 -0.04 2.28 2.38 3a1pB1 PRO 76 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 3a1pB1 PRO 76 HG2 -0.03 0.03 -0.09 -0.04 2.03 1.89 3a1pB1 PRO 76 HG3 0.01 0.02 -0.02 -0.04 2.03 2.00 3a1pB1 PRO 76 HD2 0.00 0.15 0.02 -0.04 3.68 3.81 3a1pB1 PRO 76 HD3 0.00 0.12 -0.33 -0.04 3.65 3.41 3a1pB1 THR 77 H -0.02 0.06 0.21 -0.55 8.28 7.98 3a1pB1 THR 77 HA -0.09 0.11 0.56 -0.75 4.39 4.21 3a1pB1 THR 77 HB -0.04 -0.23 0.05 -0.04 4.32 4.06 3a1pB1 THR 77 HG23 -0.07 0.03 0.09 -0.04 1.22 1.23 3a1pB1 ARG 78 H -0.09 0.14 0.08 -0.55 8.46 8.04 3a1pB1 ARG 78 HA -0.19 0.22 0.63 -0.75 4.34 4.25 3a1pB1 ARG 78 HB2 -0.08 -0.04 0.06 -0.04 1.90 1.79 3a1pB1 ARG 78 HB3 -0.11 0.03 0.15 -0.04 1.80 1.83 3a1pB1 ARG 78 HG2 -0.10 0.06 -0.04 -0.04 1.67 1.56 3a1pB1 ARG 78 HG3 -0.09 0.00 -0.07 -0.04 1.67 1.48 3a1pB1 ARG 78 HD2 -0.05 0.02 -0.03 -0.04 3.22 3.11 3a1pB1 ARG 78 HD3 -0.06 -0.04 -0.02 -0.04 3.22 3.05 3a1pB1 THR 79 H -0.08 -0.02 -0.73 -0.55 8.28 6.90 3a1pB1 THR 79 HA -0.05 0.06 0.30 -0.75 4.39 3.95 3a1pB1 THR 79 HB 0.03 -0.02 0.05 -0.04 4.32 4.34 3a1pB1 THR 79 HG23 0.03 0.01 -0.20 -0.04 1.22 1.02 3a1pB1 TYR 80 H -0.05 0.09 -0.10 -0.55 8.29 7.68 3a1pB1 TYR 80 HA -0.04 0.11 0.66 -0.75 4.56 4.53 3a1pB1 TYR 80 HB2 -0.05 0.03 -0.04 -0.04 3.06 2.96 3a1pB1 TYR 80 HB3 -0.03 -0.03 0.02 -0.04 2.98 2.90 3a1pB1 TYR 80 HD2 -0.05 -0.03 -0.29 -0.04 7.15 6.74 3a1pB1 TYR 80 HE2 -0.03 -0.00 -0.04 -0.04 6.85 6.74 3a1pB1 ARG 81 H 0.04 0.18 0.16 -0.55 8.46 8.28 3a1pB1 ARG 81 HA -0.07 0.15 0.76 -0.75 4.34 4.44 3a1pB1 ARG 81 HB2 -0.04 -0.04 0.16 -0.04 1.90 1.94 3a1pB1 ARG 81 HB3 -0.04 -0.01 -0.01 -0.04 1.80 1.71 3a1pB1 ARG 81 HG2 -0.03 0.09 -0.04 -0.04 1.67 1.65 3a1pB1 ARG 81 HG3 -0.03 -0.03 0.01 -0.04 1.67 1.57 3a1pB1 ARG 81 HD2 -0.09 0.12 -0.15 -0.04 3.22 3.05 3a1pB1 ARG 81 HD3 -0.05 0.02 -0.06 -0.04 3.22 3.09 3a1pB1 GLY 82 H 0.03 0.19 0.07 -0.55 8.43 8.18 3a1pB1 GLY 82 HA2 -0.09 0.10 0.71 -0.51 4.01 4.22 3a1pB1 GLY 82 HA3 0.07 0.08 0.26 -0.51 4.01 3.91 3a1pB1 HIS 83 H -0.33 0.14 0.15 -0.55 8.41 7.83 3a1pB1 HIS 83 HA 0.02 0.03 0.42 -0.75 4.63 4.35 3a1pB1 HIS 83 HB2 0.01 0.03 0.05 -0.04 3.26 3.31 3a1pB1 HIS 83 HB3 0.01 0.00 0.08 -0.04 3.20 3.25 3a1pB1 HIS 83 HD2 0.01 0.01 0.06 -0.04 6.97 7.00 3a1pB1 HIS 83 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 3a1pB1 GLY 84 H 0.10 0.13 0.18 -0.55 8.43 8.28 3a1pB1 GLY 84 HA2 0.04 0.00 0.34 -0.51 4.01 3.88 3a1pB1 GLY 84 HA3 0.05 0.10 0.32 -0.51 4.01 3.98 3a1pB1 LYS 85 H 0.04 0.30 -0.36 -0.55 8.42 7.85 3a1pB1 LYS 85 HA 0.03 0.08 0.31 -0.75 4.32 3.99 3a1pB1 LYS 85 HB2 0.02 0.20 0.13 -0.04 1.87 2.18 3a1pB1 LYS 85 HB3 0.01 -0.07 0.08 -0.04 1.79 1.76 3a1pB1 LYS 85 HG2 0.00 0.01 -0.15 -0.04 1.46 1.28 3a1pB1 LYS 85 HG3 0.01 -0.00 0.05 -0.04 1.46 1.48 3a1pB1 LYS 85 HD2 -0.04 -0.07 0.06 -0.04 1.69 1.60 3a1pB1 LYS 85 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 3a1pB1 LYS 85 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 3a1pB1 LYS 85 HE3 -0.06 0.02 0.00 -0.04 2.99 2.91 3a1pB1 GLU 86 H 0.02 0.03 -0.25 -0.55 8.60 7.85 3a1pB1 GLU 86 HA 0.01 0.13 0.38 -0.75 4.29 4.05 3a1pB1 GLU 86 HB2 0.01 0.04 0.12 -0.04 2.09 2.21 3a1pB1 GLU 86 HB3 0.01 -0.04 0.07 -0.04 1.99 1.98 3a1pB1 GLU 86 HG2 0.02 -0.10 -0.07 -0.04 2.34 2.14 3a1pB1 GLU 86 HG3 0.01 0.08 -0.27 -0.04 2.34 2.12 3a1pB1 ALA 87 H 0.02 0.45 -0.55 -0.55 8.40 7.77 3a1pB1 ALA 87 HA 0.01 0.14 0.72 -0.75 4.34 4.45 3a1pB1 ALA 87 HB3 0.02 -0.00 0.07 -0.04 1.41 1.45 3a1pB1 LYS 88 H 0.02 0.38 -0.20 -0.55 8.42 8.06 3a1pB1 LYS 88 HA 0.02 0.00 0.47 -0.75 4.32 4.05 3a1pB1 LYS 88 HB2 0.01 0.10 0.06 -0.04 1.87 2.00 3a1pB1 LYS 88 HB3 0.02 -0.00 -0.01 -0.04 1.79 1.76 3a1pB1 LYS 88 HG2 0.03 -0.04 0.04 -0.04 1.46 1.44 3a1pB1 LYS 88 HG3 0.03 0.04 0.12 -0.04 1.46 1.60 3a1pB1 LYS 88 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 3a1pB1 LYS 88 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 3a1pB1 LYS 88 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.98 3a1pB1 LYS 88 HE3 0.07 -0.04 -0.02 -0.04 2.99 2.96 3a1pB1 ALA 89 H 0.01 0.14 0.17 -0.55 8.40 8.17 3a1pB1 ALA 89 HA 0.01 0.16 0.87 -0.75 4.34 4.62 3a1pB1 ALA 89 HB3 0.01 0.01 0.03 -0.04 1.41 1.41 3a1pB1 THR 90 H 0.00 0.10 0.09 -0.55 8.28 7.93 3a1pB1 THR 90 HA 0.01 0.09 0.48 -0.75 4.39 4.21 3a1pB1 THR 90 HB -0.00 0.08 0.04 -0.04 4.32 4.40 3a1pB1 THR 90 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.18 3a1pB1 LYS 91 H 0.01 0.10 0.14 -0.55 8.42 8.11 3a1pB1 LYS 91 HA 0.01 0.03 0.46 -0.75 4.32 4.06 3a1pB1 LYS 91 HB2 0.01 0.03 0.03 -0.04 1.87 1.90 3a1pB1 LYS 91 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 3a1pB1 LYS 91 HG2 0.02 -0.03 0.12 -0.04 1.46 1.52 3a1pB1 LYS 91 HG3 0.02 0.03 0.05 -0.04 1.46 1.52 3a1pB1 LYS 91 HD2 0.02 -0.00 0.03 -0.04 1.69 1.69 3a1pB1 LYS 91 HD3 0.01 0.02 -0.04 -0.04 1.68 1.64 3a1pB1 LYS 91 HE2 0.02 -0.00 0.03 -0.04 2.99 3.00 3a1pB1 LYS 91 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 3a1pB1 LYS 92 H 0.00 0.07 0.15 -0.55 8.42 8.09 3a1pB1 LYS 92 HA -0.00 0.00 0.31 -0.75 4.32 3.87 3a1pB1 LYS 92 HB2 0.00 0.02 0.13 -0.04 1.87 1.99 3a1pB1 LYS 92 HB3 0.00 0.01 0.10 -0.04 1.79 1.86 3a1pB1 LYS 92 HG2 -0.00 -0.04 -0.26 -0.04 1.46 1.11 3a1pB1 LYS 92 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.41 3a1pB1 LYS 92 HD2 0.00 0.01 0.01 -0.04 1.69 1.66 3a1pB1 LYS 92 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 3a1pB1 LYS 92 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 3a1pB1 LYS 92 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3a1pB1 LYS 93 H -0.01 0.08 0.07 -0.55 8.42 8.01 3a1pB1 LYS 93 HA -0.02 0.18 0.35 -0.75 4.32 4.08 3a1pB1 LYS 93 HB2 -0.02 0.01 0.10 -0.04 1.87 1.92 3a1pB1 LYS 93 HB3 -0.02 -0.01 0.08 -0.04 1.79 1.80 3a1pB1 LYS 93 HG2 -0.04 -0.00 0.04 -0.04 1.46 1.42 3a1pB1 LYS 93 HG3 -0.03 0.04 0.01 -0.04 1.46 1.44 3a1pB1 LYS 93 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 3a1pB1 LYS 93 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 3a1pB1 LYS 93 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.92 3a1pB1 LYS 93 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.90