============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 7 0.840 75.128 36.091 -18.628 -99.200 -91.000 HIS 12 0.900 66.338 31.227 -18.264 -99.200 -91.000 HIS 16 0.900 59.440 27.427 -22.789 -99.200 -91.000 PHE 20 1.000 55.666 29.620 -5.216 -99.200 -91.000 PHE 34 1.000 72.560 33.086 -25.024 -99.200 -91.000 HIS 38 0.900 79.983 35.957 -26.482 -99.200 -91.000 TRP 55 1.040 68.619 32.786 -8.764 -99.200 -91.000 TRP6 55 1.020 66.836 33.921 -9.758 -99.200 -91.000 TYR 64 0.840 65.356 40.274 -20.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1iW1 ASP 5 HA 0.01 -0.05 0.15 -0.75 4.63 3.99 1s1iW1 ASP 5 HB2 0.00 -0.16 0.19 -0.04 2.71 2.70 1s1iW1 ASP 5 HB3 0.01 -0.02 0.07 -0.04 2.70 2.72 1s1iW1 VAL 6 H 0.00 0.03 0.15 -0.55 8.24 7.87 1s1iW1 VAL 6 HA -0.01 0.42 0.64 -0.75 4.13 4.43 1s1iW1 VAL 6 HB -0.01 -0.06 0.15 -0.04 2.12 2.17 1s1iW1 VAL 6 HG13 -0.00 -0.01 0.17 -0.04 0.97 1.09 1s1iW1 VAL 6 HG23 -0.00 -0.03 0.05 -0.04 0.95 0.93 1s1iW1 VAL 7 H -0.03 0.26 0.34 -0.55 8.24 8.26 1s1iW1 VAL 7 HA -0.01 0.12 0.66 -0.75 4.13 4.15 1s1iW1 VAL 7 HB -0.06 -0.03 -0.13 -0.04 2.12 1.86 1s1iW1 VAL 7 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.86 1s1iW1 VAL 7 HG23 0.02 0.05 -0.40 -0.04 0.95 0.58 1s1iW1 THR 8 H -0.03 0.21 0.16 -0.55 8.28 8.07 1s1iW1 THR 8 HA -0.04 0.35 1.11 -0.75 4.39 5.05 1s1iW1 THR 8 HB -0.02 0.04 0.10 -0.04 4.32 4.40 1s1iW1 THR 8 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 1s1iW1 ARG 9 H -0.11 0.32 0.15 -0.55 8.46 8.27 1s1iW1 ARG 9 HA -0.07 0.24 0.73 -0.75 4.34 4.48 1s1iW1 ARG 9 HB2 -0.10 0.00 0.10 -0.04 1.90 1.86 1s1iW1 ARG 9 HB3 -0.18 0.01 -0.16 -0.04 1.80 1.44 1s1iW1 ARG 9 HG2 -0.37 -0.11 -0.21 -0.04 1.67 0.94 1s1iW1 ARG 9 HG3 -0.34 0.19 -0.41 -0.04 1.67 1.07 1s1iW1 ARG 9 HD2 -0.47 0.06 -0.21 -0.04 3.22 2.56 1s1iW1 ARG 9 HD3 -0.76 0.02 -0.11 -0.04 3.22 2.32 1s1iW1 GLU 10 H -0.09 0.14 0.11 -0.55 8.60 8.22 1s1iW1 GLU 10 HA -0.03 0.09 0.67 -0.75 4.29 4.26 1s1iW1 GLU 10 HB2 -0.05 -0.03 0.02 -0.04 2.09 1.99 1s1iW1 GLU 10 HB3 -0.07 -0.02 -0.06 -0.04 1.99 1.80 1s1iW1 GLU 10 HG2 -0.08 -0.04 -0.14 -0.04 2.34 2.04 1s1iW1 GLU 10 HG3 -0.09 0.19 -0.22 -0.04 2.34 2.18 1s1iW1 TYR 11 H 0.15 0.70 0.25 -0.55 8.29 8.83 1s1iW1 TYR 11 HA -0.11 0.17 0.75 -0.75 4.56 4.62 1s1iW1 TYR 11 HB2 -0.06 -0.06 0.19 -0.04 3.06 3.09 1s1iW1 TYR 11 HB3 0.04 -0.00 -0.15 -0.04 2.98 2.83 1s1iW1 TYR 11 HD2 0.05 0.14 -0.04 -0.04 7.15 7.26 1s1iW1 TYR 11 HE2 0.02 0.10 0.05 -0.04 6.85 6.98 1s1iW1 THR 12 H -0.12 0.29 0.12 -0.55 8.28 8.02 1s1iW1 THR 12 HA -0.11 0.13 1.03 -0.75 4.39 4.68 1s1iW1 THR 12 HB 0.24 -0.10 0.09 -0.04 4.32 4.51 1s1iW1 THR 12 HG23 -0.03 0.04 -0.07 -0.04 1.22 1.12 1s1iW1 ILE 13 H 0.06 0.02 0.12 -0.55 8.25 7.90 1s1iW1 ILE 13 HA 0.36 0.40 1.08 -0.75 4.18 5.27 1s1iW1 ILE 13 HB 0.45 -0.00 0.17 -0.04 1.89 2.47 1s1iW1 ILE 13 HG12 0.12 0.12 0.03 -0.04 1.49 1.72 1s1iW1 ILE 13 HG13 -0.01 -0.25 0.06 -0.04 1.21 0.96 1s1iW1 ILE 13 HG23 0.35 0.01 -0.28 -0.04 0.93 0.97 1s1iW1 ILE 13 HD13 0.19 0.08 -0.11 -0.04 0.88 1.00 1s1iW1 ASN 14 H 0.34 0.09 0.00 -0.55 8.53 8.41 1s1iW1 ASN 14 HA -0.01 0.23 0.73 -0.75 4.76 4.96 1s1iW1 ASN 14 HB2 -0.02 -0.03 0.06 -0.04 2.88 2.84 1s1iW1 ASN 14 HB3 -0.07 0.06 -0.01 -0.04 2.79 2.73 1s1iW1 ASN 14 HD21 -0.98 0.02 0.00 -0.04 7.03 6.03 1s1iW1 ASN 14 HD22 -0.45 0.02 0.01 -0.04 7.74 7.27 1s1iW1 LEU 15 H 0.14 0.04 -0.20 -0.55 8.37 7.81 1s1iW1 LEU 15 HA 0.12 0.07 0.27 -0.75 4.35 4.05 1s1iW1 LEU 15 HB2 0.27 0.06 0.16 -0.04 1.64 2.09 1s1iW1 LEU 15 HB3 0.19 0.05 0.04 -0.04 1.64 1.88 1s1iW1 LEU 15 HG 0.12 0.03 -0.02 -0.04 1.64 1.73 1s1iW1 LEU 15 HD13 0.15 -0.03 -0.01 -0.04 0.93 0.99 1s1iW1 LEU 15 HD23 0.18 0.02 0.01 -0.04 0.89 1.06 1s1iW1 HIS 16 H 0.08 0.42 0.14 -0.55 8.41 8.51 1s1iW1 HIS 16 HA 0.17 -0.02 0.22 -0.75 4.63 4.23 1s1iW1 HIS 16 HB2 0.08 -0.11 -0.05 -0.04 3.26 3.14 1s1iW1 HIS 16 HB3 0.09 0.21 0.37 -0.04 3.20 3.83 1s1iW1 HIS 16 HD2 0.17 0.24 -0.21 -0.04 6.97 7.12 1s1iW1 HIS 16 HE1 0.17 -0.04 -0.08 -0.04 7.75 7.76 1s1iW1 LYS 17 H -1.05 0.29 -0.19 -0.55 8.42 6.92 1s1iW1 LYS 17 HA 0.07 0.06 0.48 -0.75 4.32 4.17 1s1iW1 LYS 17 HB2 0.05 0.05 0.08 -0.04 1.87 2.01 1s1iW1 LYS 17 HB3 0.07 -0.01 0.11 -0.04 1.79 1.92 1s1iW1 LYS 17 HG2 -0.26 0.60 0.25 -0.04 1.46 2.01 1s1iW1 LYS 17 HG3 -0.06 -0.09 0.03 -0.04 1.46 1.30 1s1iW1 LYS 17 HD2 0.13 0.03 -0.12 -0.04 1.69 1.68 1s1iW1 LYS 17 HD3 0.20 0.03 -0.11 -0.04 1.68 1.76 1s1iW1 LYS 17 HE2 0.21 -0.12 -0.29 -0.04 2.99 2.75 1s1iW1 LYS 17 HE3 0.09 -0.04 -0.15 -0.04 2.99 2.85 1s1iW1 ARG 18 H 0.01 0.23 0.14 -0.55 8.46 8.30 1s1iW1 ARG 18 HA -0.00 -0.00 0.32 -0.75 4.34 3.89 1s1iW1 ARG 18 HB2 -0.02 -0.04 0.09 -0.04 1.90 1.90 1s1iW1 ARG 18 HB3 0.00 -0.02 -0.03 -0.04 1.80 1.71 1s1iW1 ARG 18 HG2 -0.03 0.24 -0.04 -0.04 1.67 1.80 1s1iW1 ARG 18 HG3 -0.05 -0.00 -0.05 -0.04 1.67 1.53 1s1iW1 ARG 18 HD2 -0.05 -0.06 -0.02 -0.04 3.22 3.05 1s1iW1 ARG 18 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.09 1s1iW1 LEU 19 H -0.03 0.42 -1.31 -0.55 8.37 6.90 1s1iW1 LEU 19 HA -0.14 0.07 0.56 -0.75 4.35 4.09 1s1iW1 LEU 19 HB2 0.12 -0.48 0.12 -0.04 1.64 1.36 1s1iW1 LEU 19 HB3 0.01 -0.02 -0.04 -0.04 1.64 1.55 1s1iW1 LEU 19 HG -0.02 0.41 -0.19 -0.04 1.64 1.81 1s1iW1 LEU 19 HD13 0.07 -0.08 -0.13 -0.04 0.93 0.75 1s1iW1 LEU 19 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 1s1iW1 HIS 20 H 0.09 0.75 -0.09 -0.55 8.41 8.62 1s1iW1 HIS 20 HA 0.02 0.17 0.60 -0.75 4.63 4.68 1s1iW1 HIS 20 HB2 0.05 -0.02 0.01 -0.04 3.26 3.27 1s1iW1 HIS 20 HB3 0.03 -0.18 0.18 -0.04 3.20 3.19 1s1iW1 HIS 20 HD2 0.02 -0.04 0.03 -0.04 6.97 6.93 1s1iW1 HIS 20 HE1 0.03 -0.03 -0.09 -0.04 7.75 7.61 1s1iW1 GLY 21 H 0.17 0.07 0.11 -0.55 8.43 8.22 1s1iW1 GLY 21 HA2 0.06 -0.01 0.31 -0.51 4.01 3.86 1s1iW1 GLY 21 HA3 0.07 0.07 0.32 -0.51 4.01 3.97 1s1iW1 VAL 22 H 0.01 0.04 0.16 -0.55 8.24 7.90 1s1iW1 VAL 22 HA 0.03 0.30 1.03 -0.75 4.13 4.73 1s1iW1 VAL 22 HB 0.01 -0.21 0.19 -0.04 2.12 2.07 1s1iW1 VAL 22 HG13 0.06 -0.05 -0.08 -0.04 0.97 0.86 1s1iW1 VAL 22 HG23 0.02 0.04 -0.05 -0.04 0.95 0.92 1s1iW1 SER 23 H 0.05 0.19 0.12 -0.55 8.46 8.28 1s1iW1 SER 23 HA 0.02 0.16 0.47 -0.75 4.49 4.39 1s1iW1 SER 23 HB2 0.04 0.07 0.10 -0.04 3.95 4.12 1s1iW1 SER 23 HB3 0.08 -0.06 0.12 -0.04 3.93 4.03 1s1iW1 PHE 24 H 0.16 0.02 -0.12 -0.55 8.34 7.85 1s1iW1 PHE 24 HA -0.03 0.22 0.75 -0.75 4.62 4.81 1s1iW1 PHE 24 HB2 -0.01 -0.03 0.01 -0.04 3.15 3.07 1s1iW1 PHE 24 HB3 -0.02 0.00 0.04 -0.04 3.06 3.04 1s1iW1 PHE 24 HD2 -0.01 0.01 0.04 -0.04 7.28 7.28 1s1iW1 PHE 24 HE2 -0.00 0.00 0.04 -0.04 7.38 7.38 1s1iW1 PHE 24 HZ -0.00 0.00 0.04 -0.04 7.32 7.32 1s1iW1 LYS 25 H 0.00 0.20 -0.63 -0.55 8.42 7.43 1s1iW1 LYS 25 HA -0.03 0.22 0.94 -0.75 4.32 4.70 1s1iW1 LYS 25 HB2 -0.00 -0.20 0.19 -0.04 1.87 1.82 1s1iW1 LYS 25 HB3 -0.02 0.03 0.05 -0.04 1.79 1.80 1s1iW1 LYS 25 HG2 0.06 -0.09 -0.16 -0.04 1.46 1.23 1s1iW1 LYS 25 HG3 0.02 0.01 -0.00 -0.04 1.46 1.45 1s1iW1 LYS 25 HD2 0.01 -0.00 0.03 -0.04 1.69 1.68 1s1iW1 LYS 25 HD3 0.05 0.15 0.09 -0.04 1.68 1.93 1s1iW1 LYS 25 HE2 0.08 -0.02 -0.05 -0.04 2.99 2.96 1s1iW1 LYS 25 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.96 1s1iW1 LYS 26 H -0.05 0.00 0.16 -0.55 8.42 7.98 1s1iW1 LYS 26 HA -0.19 0.25 0.95 -0.75 4.32 4.57 1s1iW1 LYS 26 HB2 -0.06 -0.01 0.13 -0.04 1.87 1.89 1s1iW1 LYS 26 HB3 -0.13 -0.52 0.20 -0.04 1.79 1.29 1s1iW1 LYS 26 HG2 -0.08 0.01 0.01 -0.04 1.46 1.36 1s1iW1 LYS 26 HG3 -0.12 0.09 0.03 -0.04 1.46 1.43 1s1iW1 LYS 26 HD2 -0.05 0.08 -0.06 -0.04 1.69 1.61 1s1iW1 LYS 26 HD3 -0.04 -0.12 0.02 -0.04 1.68 1.49 1s1iW1 LYS 26 HE2 -0.03 0.06 -0.02 -0.04 2.99 2.96 1s1iW1 LYS 26 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 1s1iW1 ARG 27 H -0.25 -0.09 -0.05 -0.55 8.46 7.52 1s1iW1 ARG 27 HA -0.07 -0.01 0.35 -0.75 4.34 3.86 1s1iW1 ARG 27 HB2 -0.41 0.02 -0.31 -0.04 1.90 1.16 1s1iW1 ARG 27 HB3 -0.31 0.08 -0.02 -0.04 1.80 1.50 1s1iW1 ARG 27 HG2 -0.08 0.38 0.45 -0.04 1.67 2.38 1s1iW1 ARG 27 HG3 -0.05 0.43 0.28 -0.04 1.67 2.30 1s1iW1 ARG 27 HD2 0.03 -0.04 0.10 -0.04 3.22 3.27 1s1iW1 ARG 27 HD3 0.00 -0.16 0.08 -0.04 3.22 3.10 1s1iW1 ALA 28 H -0.91 0.28 0.01 -0.55 8.40 7.23 1s1iW1 ALA 28 HA -2.29 0.17 0.46 -0.75 4.34 1.92 1s1iW1 ALA 28 HB3 -1.78 0.05 0.09 -0.04 1.41 -0.26 1s1iW1 PRO 29 HA -0.06 0.18 0.55 -0.51 4.44 4.59 1s1iW1 PRO 29 HB2 -0.09 -0.01 0.01 -0.04 2.28 2.15 1s1iW1 PRO 29 HB3 -0.07 0.10 0.09 -0.04 2.02 2.10 1s1iW1 PRO 29 HG2 -0.13 0.07 0.06 -0.04 2.03 1.99 1s1iW1 PRO 29 HG3 -0.13 0.12 0.03 -0.04 2.03 2.01 1s1iW1 PRO 29 HD2 -0.32 -0.08 0.24 -0.04 3.68 3.48 1s1iW1 PRO 29 HD3 -0.45 0.22 0.12 -0.04 3.65 3.50 1s1iW1 ARG 30 H -0.10 -0.07 -0.45 -0.55 8.46 7.29 1s1iW1 ARG 30 HA -0.06 0.09 0.35 -0.75 4.34 3.97 1s1iW1 ARG 30 HB2 0.06 -0.13 -0.01 -0.04 1.90 1.78 1s1iW1 ARG 30 HB3 0.32 0.19 -0.03 -0.04 1.80 2.23 1s1iW1 ARG 30 HG2 0.33 0.01 -0.44 -0.04 1.67 1.53 1s1iW1 ARG 30 HG3 0.03 0.04 -0.11 -0.04 1.67 1.58 1s1iW1 ARG 30 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.18 1s1iW1 ARG 30 HD3 0.06 -0.07 -0.07 -0.04 3.22 3.09 1s1iW1 ALA 31 H 0.12 0.50 -0.17 -0.55 8.40 8.30 1s1iW1 ALA 31 HA 0.38 0.02 0.30 -0.75 4.34 4.28 1s1iW1 ALA 31 HB3 0.58 0.05 0.12 -0.04 1.41 2.12 1s1iW1 VAL 32 H 0.13 0.35 -0.20 -0.55 8.24 7.97 1s1iW1 VAL 32 HA 0.05 0.06 0.37 -0.75 4.13 3.85 1s1iW1 VAL 32 HB 0.13 0.01 0.15 -0.04 2.12 2.36 1s1iW1 VAL 32 HG13 0.01 0.08 0.04 -0.04 0.97 1.06 1s1iW1 VAL 32 HG23 0.03 0.00 0.03 -0.04 0.95 0.97 1s1iW1 LYS 33 H -0.06 0.34 -0.29 -0.55 8.42 7.86 1s1iW1 LYS 33 HA -0.03 0.03 0.32 -0.75 4.32 3.89 1s1iW1 LYS 33 HB2 -0.14 0.11 0.15 -0.04 1.87 1.96 1s1iW1 LYS 33 HB3 -0.07 -0.03 0.01 -0.04 1.79 1.67 1s1iW1 LYS 33 HG2 -0.05 0.35 0.15 -0.04 1.46 1.87 1s1iW1 LYS 33 HG3 -0.05 -0.09 0.01 -0.04 1.46 1.29 1s1iW1 LYS 33 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.61 1s1iW1 LYS 33 HD3 -0.03 -0.05 0.00 -0.04 1.68 1.57 1s1iW1 LYS 33 HE2 -0.03 0.03 0.01 -0.04 2.99 2.96 1s1iW1 LYS 33 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 1s1iW1 GLU 34 H -0.26 0.49 -0.13 -0.55 8.60 8.14 1s1iW1 GLU 34 HA -0.07 0.04 0.22 -0.75 4.29 3.73 1s1iW1 GLU 34 HB2 -0.64 -0.00 0.09 -0.04 2.09 1.50 1s1iW1 GLU 34 HB3 0.03 0.04 0.11 -0.04 1.99 2.13 1s1iW1 GLU 34 HG2 0.51 0.03 0.08 -0.04 2.34 2.92 1s1iW1 GLU 34 HG3 0.44 -0.03 -0.11 -0.04 2.34 2.60 1s1iW1 ILE 35 H 0.05 0.52 -0.15 -0.55 8.25 8.12 1s1iW1 ILE 35 HA 0.63 -0.04 0.30 -0.75 4.18 4.31 1s1iW1 ILE 35 HB -0.27 -0.07 0.07 -0.04 1.89 1.58 1s1iW1 ILE 35 HG12 -0.09 -0.09 0.08 -0.04 1.49 1.36 1s1iW1 ILE 35 HG13 0.01 0.20 0.35 -0.04 1.21 1.73 1s1iW1 ILE 35 HG23 -0.25 0.04 0.05 -0.04 0.93 0.72 1s1iW1 ILE 35 HD13 0.03 -0.00 -0.04 -0.04 0.88 0.83 1s1iW1 LYS 36 H 0.06 0.64 -0.17 -0.55 8.42 8.40 1s1iW1 LYS 36 HA 0.09 -0.05 0.35 -0.75 4.32 3.95 1s1iW1 LYS 36 HB2 0.02 -0.11 0.17 -0.04 1.87 1.91 1s1iW1 LYS 36 HB3 0.03 -0.01 0.15 -0.04 1.79 1.92 1s1iW1 LYS 36 HG2 -0.01 -0.01 0.26 -0.04 1.46 1.66 1s1iW1 LYS 36 HG3 -0.01 0.09 -0.07 -0.04 1.46 1.43 1s1iW1 LYS 36 HD2 -0.01 -0.09 0.01 -0.04 1.69 1.56 1s1iW1 LYS 36 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.62 1s1iW1 LYS 36 HE2 0.01 0.04 0.03 -0.04 2.99 3.03 1s1iW1 LYS 36 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 1s1iW1 LYS 37 H 0.00 0.42 -0.48 -0.55 8.42 7.81 1s1iW1 LYS 37 HA -0.02 0.49 1.55 -0.75 4.32 5.58 1s1iW1 LYS 37 HB2 -0.16 -0.07 0.16 -0.04 1.87 1.77 1s1iW1 LYS 37 HB3 -0.07 -0.03 -0.03 -0.04 1.79 1.63 1s1iW1 LYS 37 HG2 -0.08 0.24 0.03 -0.04 1.46 1.61 1s1iW1 LYS 37 HG3 -0.19 -0.01 0.04 -0.04 1.46 1.26 1s1iW1 LYS 37 HD2 -0.08 -0.07 -0.04 -0.04 1.69 1.46 1s1iW1 LYS 37 HD3 -0.11 -0.05 0.00 -0.04 1.68 1.48 1s1iW1 LYS 37 HE2 -0.05 -0.08 -0.01 -0.04 2.99 2.81 1s1iW1 LYS 37 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.89 1s1iW1 PHE 38 H 0.17 0.30 -0.11 -0.55 8.34 8.15 1s1iW1 PHE 38 HA 0.04 0.25 0.81 -0.75 4.62 4.97 1s1iW1 PHE 38 HB2 -0.04 -0.02 0.07 -0.04 3.15 3.13 1s1iW1 PHE 38 HB3 -0.11 -0.08 0.01 -0.04 3.06 2.84 1s1iW1 PHE 38 HD2 0.10 0.01 0.05 -0.04 7.28 7.40 1s1iW1 PHE 38 HE2 0.08 -0.03 0.07 -0.04 7.38 7.46 1s1iW1 PHE 38 HZ 0.07 -0.07 0.05 -0.04 7.32 7.32 1s1iW1 ALA 39 H 0.14 0.38 0.09 -0.55 8.40 8.47 1s1iW1 ALA 39 HA -0.02 0.00 0.76 -0.75 4.34 4.34 1s1iW1 ALA 39 HB3 0.06 -0.00 0.14 -0.04 1.41 1.56 1s1iW1 LYS 40 H 0.10 -0.03 -0.26 -0.55 8.42 7.68 1s1iW1 LYS 40 HA 0.04 -0.15 0.37 -0.75 4.32 3.82 1s1iW1 LYS 40 HB2 0.00 0.04 -0.26 -0.04 1.87 1.61 1s1iW1 LYS 40 HB3 -0.00 -0.03 -0.06 -0.04 1.79 1.67 1s1iW1 LYS 40 HG2 0.01 -0.06 -0.37 -0.04 1.46 1.00 1s1iW1 LYS 40 HG3 0.03 0.26 0.35 -0.04 1.46 2.05 1s1iW1 LYS 40 HD2 0.00 -0.08 0.19 -0.04 1.69 1.77 1s1iW1 LYS 40 HD3 0.00 0.26 0.08 -0.04 1.68 1.98 1s1iW1 LYS 40 HE2 -0.03 -0.10 -0.01 -0.04 2.99 2.81 1s1iW1 LYS 40 HE3 -0.01 -0.03 0.09 -0.04 2.99 3.00 1s1iW1 LEU 41 H 0.03 0.11 0.12 -0.55 8.37 8.07 1s1iW1 LEU 41 HA 0.01 0.01 0.29 -0.75 4.35 3.91 1s1iW1 LEU 41 HB2 -0.02 -0.03 -0.03 -0.04 1.64 1.53 1s1iW1 LEU 41 HB3 -0.02 0.26 0.04 -0.04 1.64 1.88 1s1iW1 LEU 41 HG 0.01 0.03 0.21 -0.04 1.64 1.85 1s1iW1 LEU 41 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.87 1s1iW1 LEU 41 HD23 -0.02 0.00 0.04 -0.04 0.89 0.87 1s1iW1 HIS 42 H 0.11 -0.52 -0.37 -0.55 8.41 7.08 1s1iW1 HIS 42 HA 0.03 0.20 0.57 -0.75 4.63 4.67 1s1iW1 HIS 42 HB2 0.05 0.62 -0.05 -0.04 3.26 3.85 1s1iW1 HIS 42 HB3 0.01 -0.37 0.11 -0.04 3.20 2.91 1s1iW1 HIS 42 HD2 0.03 0.09 0.04 -0.04 6.97 7.09 1s1iW1 HIS 42 HE1 -0.02 -0.02 -0.09 -0.04 7.75 7.58 1s1iW1 MET 43 H 0.16 0.04 0.06 -0.55 8.47 8.18 1s1iW1 MET 43 HA 0.10 0.24 0.51 -0.75 4.52 4.62 1s1iW1 MET 43 HB2 0.05 -0.21 0.03 -0.04 2.15 1.98 1s1iW1 MET 43 HB3 0.04 0.10 -0.06 -0.04 2.03 2.07 1s1iW1 MET 43 HG2 0.03 -0.06 0.00 -0.04 2.63 2.56 1s1iW1 MET 43 HG3 0.02 0.05 -0.07 -0.04 2.56 2.52 1s1iW1 MET 43 HE3 0.14 -0.01 -0.19 -0.04 2.10 2.00 1s1iW1 GLY 44 H 0.05 -0.36 -0.01 -0.55 8.43 7.57 1s1iW1 GLY 44 HA2 0.02 -0.01 0.26 -0.51 4.01 3.77 1s1iW1 GLY 44 HA3 0.02 0.28 0.71 -0.51 4.01 4.50 1s1iW1 THR 45 H 0.03 -0.13 0.05 -0.55 8.28 7.68 1s1iW1 THR 45 HA 0.01 0.25 0.85 -0.75 4.39 4.75 1s1iW1 THR 45 HB 0.01 -0.04 -0.03 -0.04 4.32 4.22 1s1iW1 THR 45 HG23 0.02 0.08 -0.21 -0.04 1.22 1.07 1s1iW1 ASP 46 H 0.01 0.13 0.14 -0.55 8.40 8.14 1s1iW1 ASP 46 HA 0.00 0.08 0.41 -0.75 4.63 4.37 1s1iW1 ASP 46 HB2 0.00 -0.00 0.13 -0.04 2.71 2.80 1s1iW1 ASP 46 HB3 0.00 0.03 0.00 -0.04 2.70 2.69 1s1iW1 ASP 47 H 0.01 0.18 -0.01 -0.55 8.40 8.03 1s1iW1 ASP 47 HA 0.01 0.26 0.36 -0.75 4.63 4.51 1s1iW1 ASP 47 HB2 0.01 0.06 0.11 -0.04 2.71 2.85 1s1iW1 ASP 47 HB3 0.00 0.20 0.02 -0.04 2.70 2.87 1s1iW1 VAL 48 H 0.03 0.38 0.19 -0.55 8.24 8.28 1s1iW1 VAL 48 HA 0.02 0.14 1.03 -0.75 4.13 4.56 1s1iW1 VAL 48 HB 0.03 0.03 -0.04 -0.04 2.12 2.10 1s1iW1 VAL 48 HG13 0.05 0.04 -0.14 -0.04 0.97 0.88 1s1iW1 VAL 48 HG23 0.02 -0.06 0.14 -0.04 0.95 1.01 1s1iW1 ARG 49 H 0.01 0.09 0.16 -0.55 8.46 8.17 1s1iW1 ARG 49 HA 0.01 0.11 0.37 -0.75 4.34 4.08 1s1iW1 ARG 49 HB2 0.01 -0.10 0.20 -0.04 1.90 1.97 1s1iW1 ARG 49 HB3 0.01 0.10 0.02 -0.04 1.80 1.89 1s1iW1 ARG 49 HG2 0.01 -0.03 0.07 -0.04 1.67 1.67 1s1iW1 ARG 49 HG3 0.01 0.01 0.07 -0.04 1.67 1.71 1s1iW1 ARG 49 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 1s1iW1 ARG 49 HD3 0.01 0.04 0.02 -0.04 3.22 3.24 1s1iW1 LEU 50 H 0.02 0.02 0.00 -0.55 8.37 7.86 1s1iW1 LEU 50 HA 0.02 -0.03 0.27 -0.75 4.35 3.85 1s1iW1 LEU 50 HB2 0.02 -0.03 0.16 -0.04 1.64 1.75 1s1iW1 LEU 50 HB3 0.05 -0.03 -0.06 -0.04 1.64 1.56 1s1iW1 LEU 50 HG 0.03 0.18 -1.09 -0.04 1.64 0.72 1s1iW1 LEU 50 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 1s1iW1 LEU 50 HD23 0.06 -0.03 -0.05 -0.04 0.89 0.82 1s1iW1 ALA 51 H 0.00 0.22 -0.18 -0.55 8.40 7.90 1s1iW1 ALA 51 HA -0.01 -0.17 -0.20 -0.75 4.34 3.20 1s1iW1 ALA 51 HB3 0.00 0.08 -0.00 -0.04 1.41 1.44 1s1iW1 PRO 52 HA -0.01 0.06 0.29 -0.51 4.44 4.27 1s1iW1 PRO 52 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.28 1s1iW1 PRO 52 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.02 1s1iW1 PRO 52 HG2 0.00 0.06 0.05 -0.04 2.03 2.10 1s1iW1 PRO 52 HG3 0.00 0.06 -0.00 -0.04 2.03 2.05 1s1iW1 PRO 52 HD2 -0.00 0.10 0.40 -0.04 3.68 4.14 1s1iW1 PRO 52 HD3 0.00 0.17 -0.41 -0.04 3.65 3.37 1s1iW1 GLU 53 H -0.04 -0.02 -0.09 -0.55 8.60 7.91 1s1iW1 GLU 53 HA -0.03 0.11 0.35 -0.75 4.29 3.96 1s1iW1 GLU 53 HB2 -0.03 0.02 0.08 -0.04 2.09 2.12 1s1iW1 GLU 53 HB3 -0.02 0.23 0.36 -0.04 1.99 2.52 1s1iW1 GLU 53 HG2 -0.02 -0.04 -0.92 -0.04 2.34 1.33 1s1iW1 GLU 53 HG3 -0.03 -0.47 -0.14 -0.04 2.34 1.65 1s1iW1 LEU 54 H -0.05 0.32 -0.05 -0.55 8.37 8.04 1s1iW1 LEU 54 HA -0.13 0.11 0.90 -0.75 4.35 4.48 1s1iW1 LEU 54 HB2 -0.13 0.11 0.23 -0.04 1.64 1.82 1s1iW1 LEU 54 HB3 -0.20 0.03 0.16 -0.04 1.64 1.59 1s1iW1 LEU 54 HG -0.06 -0.06 0.05 -0.04 1.64 1.53 1s1iW1 LEU 54 HD13 -0.11 0.04 0.06 -0.04 0.93 0.88 1s1iW1 LEU 54 HD23 -0.10 0.01 -0.04 -0.04 0.89 0.72 1s1iW1 ASN 55 H -0.10 0.01 -0.19 -0.55 8.53 7.70 1s1iW1 ASN 55 HA -0.07 0.32 0.82 -0.75 4.76 5.07 1s1iW1 ASN 55 HB2 0.04 0.10 0.07 -0.04 2.88 3.06 1s1iW1 ASN 55 HB3 -0.01 0.09 -0.08 -0.04 2.79 2.76 1s1iW1 ASN 55 HD21 0.01 0.03 -0.11 -0.04 7.03 6.91 1s1iW1 ASN 55 HD22 0.04 0.07 -0.15 -0.04 7.74 7.67 1s1iW1 GLN 56 H -0.08 -0.01 0.20 -0.55 8.47 8.03 1s1iW1 GLN 56 HA -0.05 0.29 0.69 -0.75 4.36 4.53 1s1iW1 GLN 56 HB2 -0.07 0.01 0.14 -0.04 2.15 2.19 1s1iW1 GLN 56 HB3 -0.06 0.08 -0.00 -0.04 2.02 2.00 1s1iW1 GLN 56 HG2 -0.02 0.05 0.05 -0.04 2.40 2.43 1s1iW1 GLN 56 HG3 -0.02 0.05 0.07 -0.04 2.39 2.45 1s1iW1 GLN 56 HE21 -0.03 -0.05 0.05 -0.04 6.97 6.89 1s1iW1 GLN 56 HE22 -0.05 0.12 0.16 -0.04 7.69 7.87 1s1iW1 ALA 57 H -0.16 0.01 0.16 -0.55 8.40 7.87 1s1iW1 ALA 57 HA -0.20 0.13 0.26 -0.75 4.34 3.78 1s1iW1 ALA 57 HB3 -0.18 -0.00 0.06 -0.04 1.41 1.25 1s1iW1 ILE 58 H -0.42 -0.12 -0.60 -0.55 8.25 6.57 1s1iW1 ILE 58 HA -0.85 0.08 0.41 -0.75 4.18 3.07 1s1iW1 ILE 58 HB -0.32 0.05 -0.08 -0.04 1.89 1.50 1s1iW1 ILE 58 HG12 0.35 -0.02 -0.04 -0.04 1.49 1.73 1s1iW1 ILE 58 HG13 0.18 0.02 -0.03 -0.04 1.21 1.33 1s1iW1 ILE 58 HG23 -0.50 -0.09 -0.03 -0.04 0.93 0.27 1s1iW1 ILE 58 HD13 -0.06 -0.00 0.01 -0.04 0.88 0.79 1s1iW1 TRP 59 H -0.82 0.27 -0.58 -0.55 7.97 6.30 1s1iW1 TRP 59 HA -0.02 0.28 0.86 -0.75 4.62 4.98 1s1iW1 TRP 59 HB2 -0.02 0.00 0.21 -0.04 3.23 3.37 1s1iW1 TRP 59 HB3 -0.02 -0.01 0.01 -0.04 3.23 3.17 1s1iW1 TRP 59 HD1 -0.02 0.03 0.01 -0.04 7.22 7.20 1s1iW1 TRP 59 HE1 -0.02 0.07 0.06 -0.04 10.20 10.28 1s1iW1 TRP 59 HE3 -0.02 0.08 -0.08 -0.04 7.59 7.53 1s1iW1 TRP 59 HZ2 0.04 -0.07 -0.00 -0.04 7.44 7.36 1s1iW1 TRP 59 HZ3 -0.00 0.69 0.41 -0.04 7.13 8.19 1s1iW1 TRP 59 HH2 0.03 -0.17 0.03 -0.04 7.19 7.04 1s1iW1 LYS 60 H -0.30 0.31 -0.41 -0.55 8.42 7.47 1s1iW1 LYS 60 HA -0.03 0.06 0.79 -0.75 4.32 4.39 1s1iW1 LYS 60 HB2 -0.15 0.28 -0.06 -0.04 1.87 1.90 1s1iW1 LYS 60 HB3 -0.14 -0.01 0.15 -0.04 1.79 1.75 1s1iW1 LYS 60 HG2 -0.07 -0.07 -0.00 -0.04 1.46 1.28 1s1iW1 LYS 60 HG3 -0.04 -0.03 -0.00 -0.04 1.46 1.34 1s1iW1 LYS 60 HD2 -0.02 0.03 0.03 -0.04 1.69 1.68 1s1iW1 LYS 60 HD3 -0.05 -0.04 -0.04 -0.04 1.68 1.50 1s1iW1 LYS 60 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1s1iW1 LYS 60 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1s1iW1 ARG 61 H 0.09 0.55 -0.03 -0.55 8.46 8.51 1s1iW1 ARG 61 HA 0.04 -0.02 0.34 -0.75 4.34 3.95 1s1iW1 ARG 61 HB2 0.02 0.23 0.32 -0.04 1.90 2.43 1s1iW1 ARG 61 HB3 0.07 0.08 -0.45 -0.04 1.80 1.45 1s1iW1 ARG 61 HG2 0.07 -0.29 0.18 -0.04 1.67 1.59 1s1iW1 ARG 61 HG3 0.05 0.01 0.04 -0.04 1.67 1.73 1s1iW1 ARG 61 HD2 0.18 0.38 -0.05 -0.04 3.22 3.69 1s1iW1 ARG 61 HD3 0.10 -0.15 0.00 -0.04 3.22 3.14 1s1iW1 GLY 62 H 0.09 0.05 0.09 -0.55 8.43 8.11 1s1iW1 GLY 62 HA2 0.05 0.15 0.54 -0.51 4.01 4.25 1s1iW1 GLY 62 HA3 0.02 -0.07 0.37 -0.51 4.01 3.82 1s1iW1 VAL 63 H -0.09 0.09 0.16 -0.55 8.24 7.85 1s1iW1 VAL 63 HA -0.28 0.06 0.38 -0.75 4.13 3.53 1s1iW1 VAL 63 HB -0.27 -0.02 0.08 -0.04 2.12 1.87 1s1iW1 VAL 63 HG13 -0.39 0.10 -0.22 -0.04 0.97 0.42 1s1iW1 VAL 63 HG23 -0.16 -0.00 0.09 -0.04 0.95 0.84 1s1iW1 LYS 64 H -0.19 -0.08 -0.08 -0.55 8.42 7.52 1s1iW1 LYS 64 HA -0.11 0.34 0.27 -0.75 4.32 4.07 1s1iW1 LYS 64 HB2 -0.15 0.01 0.13 -0.04 1.87 1.82 1s1iW1 LYS 64 HB3 -0.07 -0.19 0.12 -0.04 1.79 1.61 1s1iW1 LYS 64 HG2 0.06 -0.00 -0.48 -0.04 1.46 0.99 1s1iW1 LYS 64 HG3 0.06 0.05 -0.07 -0.04 1.46 1.46 1s1iW1 LYS 64 HD2 0.27 -0.03 -0.07 -0.04 1.69 1.82 1s1iW1 LYS 64 HD3 0.15 -0.05 -0.02 -0.04 1.68 1.72 1s1iW1 LYS 64 HE2 0.08 0.01 -0.06 -0.04 2.99 2.98 1s1iW1 LYS 64 HE3 0.11 -0.01 -0.03 -0.04 2.99 3.01 1s1iW1 GLY 65 H 0.06 -0.15 -0.20 -0.55 8.43 7.59 1s1iW1 GLY 65 HA2 0.11 0.02 0.39 -0.51 4.01 4.02 1s1iW1 GLY 65 HA3 0.12 -0.08 0.27 -0.51 4.01 3.80 1s1iW1 VAL 66 H 0.17 0.19 0.26 -0.55 8.24 8.31 1s1iW1 VAL 66 HA 0.68 0.29 0.78 -0.75 4.13 5.13 1s1iW1 VAL 66 HB 0.24 -0.10 -0.06 -0.04 2.12 2.16 1s1iW1 VAL 66 HG13 0.52 0.05 -0.05 -0.04 0.97 1.45 1s1iW1 VAL 66 HG23 0.19 0.09 -0.20 -0.04 0.95 1.00 1s1iW1 GLU 67 H -0.05 0.26 0.13 -0.55 8.60 8.40 1s1iW1 GLU 67 HA 0.05 0.14 0.98 -0.75 4.29 4.70 1s1iW1 GLU 67 HB2 -0.09 0.03 0.02 -0.04 2.09 2.01 1s1iW1 GLU 67 HB3 -0.13 -0.02 0.01 -0.04 1.99 1.81 1s1iW1 GLU 67 HG2 -0.04 0.29 -0.29 -0.04 2.34 2.26 1s1iW1 GLU 67 HG3 -0.01 -0.07 0.06 -0.04 2.34 2.28 1s1iW1 TYR 68 H 0.15 0.16 0.12 -0.55 8.29 8.17 1s1iW1 TYR 68 HA 0.03 0.08 0.63 -0.75 4.56 4.54 1s1iW1 TYR 68 HB2 0.01 0.04 0.01 -0.04 3.06 3.08 1s1iW1 TYR 68 HB3 0.01 0.03 0.09 -0.04 2.98 3.06 1s1iW1 TYR 68 HD2 0.01 0.04 -0.11 -0.04 7.15 7.05 1s1iW1 TYR 68 HE2 0.01 -0.11 0.04 -0.04 6.85 6.75 1s1iW1 ARG 69 H -0.82 -0.10 0.13 -0.55 8.46 7.12 1s1iW1 ARG 69 HA -0.55 0.37 0.54 -0.75 4.34 3.95 1s1iW1 ARG 69 HB2 -1.48 -0.10 -0.05 -0.04 1.90 0.23 1s1iW1 ARG 69 HB3 -0.37 0.15 -0.18 -0.04 1.80 1.35 1s1iW1 ARG 69 HG2 -0.15 -0.02 -0.14 -0.04 1.67 1.32 1s1iW1 ARG 69 HG3 -0.20 0.03 -0.10 -0.04 1.67 1.35 1s1iW1 ARG 69 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1s1iW1 ARG 69 HD3 0.07 -0.03 -0.04 -0.04 3.22 3.18 1s1iW1 LEU 70 H -0.12 0.13 0.10 -0.55 8.37 7.94 1s1iW1 LEU 70 HA -0.09 0.18 0.96 -0.75 4.35 4.65 1s1iW1 LEU 70 HB2 -0.19 -0.05 0.07 -0.04 1.64 1.43 1s1iW1 LEU 70 HB3 -0.12 0.12 0.02 -0.04 1.64 1.62 1s1iW1 LEU 70 HG -0.14 0.05 -0.12 -0.04 1.64 1.40 1s1iW1 LEU 70 HD13 -0.13 -0.04 -0.35 -0.04 0.93 0.36 1s1iW1 LEU 70 HD23 -0.23 0.01 -0.17 -0.04 0.89 0.46 1s1iW1 ARG 71 H -0.02 0.13 0.16 -0.55 8.46 8.17 1s1iW1 ARG 71 HA 0.04 0.10 0.66 -0.75 4.34 4.38 1s1iW1 ARG 71 HB2 -0.02 -0.01 0.03 -0.04 1.90 1.87 1s1iW1 ARG 71 HB3 -0.01 -0.02 0.09 -0.04 1.80 1.81 1s1iW1 ARG 71 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 1s1iW1 ARG 71 HG3 -0.01 -0.03 -0.04 -0.04 1.67 1.55 1s1iW1 ARG 71 HD2 0.01 0.01 -0.46 -0.04 3.22 2.74 1s1iW1 ARG 71 HD3 -0.01 -0.02 -0.15 -0.04 3.22 3.00 1s1iW1 LEU 72 H 0.03 0.32 0.26 -0.55 8.37 8.43 1s1iW1 LEU 72 HA 0.05 0.16 0.69 -0.75 4.35 4.49 1s1iW1 LEU 72 HB2 0.15 -0.09 0.24 -0.04 1.64 1.89 1s1iW1 LEU 72 HB3 0.51 0.02 -0.13 -0.04 1.64 2.00 1s1iW1 LEU 72 HG 0.03 0.14 -0.64 -0.04 1.64 1.14 1s1iW1 LEU 72 HD13 0.17 -0.03 -0.01 -0.04 0.93 1.02 1s1iW1 LEU 72 HD23 -0.12 -0.03 0.00 -0.04 0.89 0.71 1s1iW1 ARG 73 H 0.03 0.14 0.23 -0.55 8.46 8.31 1s1iW1 ARG 73 HA -0.01 0.19 0.86 -0.75 4.34 4.63 1s1iW1 ARG 73 HB2 0.00 -0.05 0.04 -0.04 1.90 1.86 1s1iW1 ARG 73 HB3 -0.00 0.03 0.06 -0.04 1.80 1.85 1s1iW1 ARG 73 HG2 -0.00 -0.05 -0.17 -0.04 1.67 1.41 1s1iW1 ARG 73 HG3 -0.00 -0.01 -0.02 -0.04 1.67 1.59 1s1iW1 ARG 73 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.12 1s1iW1 ARG 73 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1s1iW1 ILE 74 H -0.02 0.26 0.29 -0.55 8.25 8.23 1s1iW1 ILE 74 HA 0.00 0.16 0.75 -0.75 4.18 4.34 1s1iW1 ILE 74 HB -0.07 0.04 -0.08 -0.04 1.89 1.74 1s1iW1 ILE 74 HG12 -0.05 -0.02 -0.06 -0.04 1.49 1.32 1s1iW1 ILE 74 HG13 -0.01 0.04 -0.10 -0.04 1.21 1.10 1s1iW1 ILE 74 HG23 -0.05 0.07 0.08 -0.04 0.93 0.98 1s1iW1 ILE 74 HD13 0.00 -0.01 0.10 -0.04 0.88 0.93 1s1iW1 SER 75 H 0.00 0.30 0.18 -0.55 8.46 8.39 1s1iW1 SER 75 HA -0.00 0.18 0.64 -0.75 4.49 4.56 1s1iW1 SER 75 HB2 0.00 0.00 -0.09 -0.04 3.95 3.82 1s1iW1 SER 75 HB3 0.00 -0.06 -0.02 -0.04 3.93 3.82 1s1iW1 ARG 76 H 0.00 0.35 0.13 -0.55 8.46 8.39 1s1iW1 ARG 76 HA 0.01 0.14 0.79 -0.75 4.34 4.52 1s1iW1 ARG 76 HB2 0.01 0.04 -0.07 -0.04 1.90 1.84 1s1iW1 ARG 76 HB3 0.01 0.08 -0.04 -0.04 1.80 1.81 1s1iW1 ARG 76 HG2 0.01 -0.09 0.12 -0.04 1.67 1.68 1s1iW1 ARG 76 HG3 0.01 0.05 0.03 -0.04 1.67 1.72 1s1iW1 ARG 76 HD2 0.01 -0.03 -0.21 -0.04 3.22 2.95 1s1iW1 ARG 76 HD3 0.02 0.03 -0.08 -0.04 3.22 3.15 1s1iW1 LYS 77 H 0.01 0.22 0.21 -0.55 8.42 8.30 1s1iW1 LYS 77 HA 0.01 0.23 0.91 -0.75 4.32 4.71 1s1iW1 LYS 77 HB2 0.00 0.02 0.02 -0.04 1.87 1.87 1s1iW1 LYS 77 HB3 0.00 0.02 -0.10 -0.04 1.79 1.68 1s1iW1 LYS 77 HG2 0.00 0.01 -0.10 -0.04 1.46 1.33 1s1iW1 LYS 77 HG3 0.01 -0.07 -0.03 -0.04 1.46 1.32 1s1iW1 LYS 77 HD2 0.01 -0.05 -0.57 -0.04 1.69 1.03 1s1iW1 LYS 77 HD3 0.00 0.06 -0.57 -0.04 1.68 1.13 1s1iW1 LYS 77 HE2 0.00 -0.13 -0.08 -0.04 2.99 2.75 1s1iW1 LYS 77 HE3 0.00 -0.03 -0.09 -0.04 2.99 2.83 1s1iW1 ARG 78 H 0.00 0.18 0.09 -0.55 8.46 8.19 1s1iW1 ARG 78 HA 0.01 0.17 0.81 -0.75 4.34 4.57 1s1iW1 ARG 78 HB2 0.01 0.02 0.06 -0.04 1.90 1.94 1s1iW1 ARG 78 HB3 0.00 -0.02 0.21 -0.04 1.80 1.95 1s1iW1 ARG 78 HG2 0.00 0.04 -0.01 -0.04 1.67 1.67 1s1iW1 ARG 78 HG3 0.00 -0.01 -0.00 -0.04 1.67 1.62 1s1iW1 ARG 78 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 1s1iW1 ARG 78 HD3 0.00 0.04 -0.65 -0.04 3.22 2.57 1s1iW1 ASN 79 H 0.00 0.39 -0.04 -0.55 8.53 8.34 1s1iW1 ASN 79 HA 0.00 0.06 0.36 -0.75 4.76 4.43 1s1iW1 ASN 79 HB2 0.00 0.10 -0.09 -0.04 2.88 2.85 1s1iW1 ASN 79 HB3 0.00 -0.20 0.20 -0.04 2.79 2.74 1s1iW1 ASN 79 HD21 0.00 -0.04 0.10 -0.04 7.03 7.05 1s1iW1 ASN 79 HD22 0.00 -0.07 0.17 -0.04 7.74 7.79 1s1iW1 GLU 80 H 0.00 0.10 0.10 -0.55 8.60 8.25 1s1iW1 GLU 80 HA 0.00 0.07 0.64 -0.75 4.29 4.25 1s1iW1 GLU 80 HB2 0.00 -0.01 0.14 -0.04 2.09 2.17 1s1iW1 GLU 80 HB3 0.00 -0.00 0.04 -0.04 1.99 1.99 1s1iW1 GLU 80 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 1s1iW1 GLU 80 HG3 0.00 0.16 -0.04 -0.04 2.34 2.42 1s1iW1 GLU 81 H 0.00 0.06 0.19 -0.55 8.60 8.31 1s1iW1 GLU 81 HA 0.01 0.11 0.27 -0.75 4.29 3.92 1s1iW1 GLU 81 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 1s1iW1 GLU 81 HB3 0.01 0.07 0.18 -0.04 1.99 2.21 1s1iW1 GLU 81 HG2 0.01 0.03 0.09 -0.04 2.34 2.42 1s1iW1 GLU 81 HG3 0.01 -0.22 0.14 -0.04 2.34 2.23 1s1iW1 GLU 82 H 0.01 0.23 0.17 -0.55 8.60 8.47 1s1iW1 GLU 82 HA 0.01 0.30 0.91 -0.75 4.29 4.76 1s1iW1 GLU 82 HB2 0.01 -0.00 0.13 -0.04 2.09 2.18 1s1iW1 GLU 82 HB3 0.01 0.09 0.03 -0.04 1.99 2.07 1s1iW1 GLU 82 HG2 0.01 -0.46 0.29 -0.04 2.34 2.14 1s1iW1 GLU 82 HG3 0.01 0.10 0.27 -0.04 2.34 2.68