============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 9 1.000 248.315 112.059 33.429 -99.200 -91.000 HIS 13 0.900 243.981 106.453 38.730 -99.200 -91.000 TRP 33 1.040 238.036 100.477 34.209 -99.200 -91.000 TRP6 33 1.020 238.461 98.772 35.791 -99.200 -91.000 HIS 46 0.900 255.263 95.062 37.737 -99.200 -91.000 TYR 51 0.840 236.789 98.276 30.718 -99.200 -91.000 HIS 56 0.900 240.164 95.326 33.044 -99.200 -91.000 TYR 60 0.840 256.782 90.361 29.610 -99.200 -91.000 HIS 68 0.900 255.265 103.284 21.889 -99.200 -91.000 PHE 73 1.000 251.949 98.957 23.601 -99.200 -91.000 TYR 79 0.840 238.025 95.736 9.043 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hnwS1 PRO 2 HA 0.01 -0.02 0.16 -0.51 4.44 4.08 1hnwS1 PRO 2 HB2 0.01 -0.00 0.16 -0.04 2.28 2.40 1hnwS1 PRO 2 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 1hnwS1 PRO 2 HG2 0.01 -0.01 -0.04 -0.04 2.03 1.95 1hnwS1 PRO 2 HG3 0.00 -0.01 0.02 -0.04 2.03 2.00 1hnwS1 PRO 2 HD2 0.01 -0.01 -0.00 -0.04 3.68 3.63 1hnwS1 PRO 2 HD3 0.01 -0.01 0.03 -0.04 3.65 3.64 1hnwS1 ARG 3 H 0.02 0.06 0.08 -0.55 8.46 8.06 1hnwS1 ARG 3 HA 0.01 0.12 0.48 -0.75 4.34 4.20 1hnwS1 ARG 3 HB2 0.02 -0.02 0.00 -0.04 1.90 1.86 1hnwS1 ARG 3 HB3 0.02 -0.04 0.12 -0.04 1.80 1.86 1hnwS1 ARG 3 HG2 0.03 0.04 0.01 -0.04 1.67 1.70 1hnwS1 ARG 3 HG3 0.03 -0.00 0.06 -0.04 1.67 1.71 1hnwS1 ARG 3 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 1hnwS1 ARG 3 HD3 0.06 0.02 -0.01 -0.04 3.22 3.24 1hnwS1 SER 4 H 0.01 0.17 0.10 -0.55 8.46 8.20 1hnwS1 SER 4 HA 0.01 -0.06 0.38 -0.75 4.49 4.06 1hnwS1 SER 4 HB2 0.01 -0.06 -0.07 -0.04 3.95 3.79 1hnwS1 SER 4 HB3 0.01 0.33 -0.07 -0.04 3.93 4.15 1hnwS1 LEU 5 H 0.02 0.03 0.10 -0.55 8.37 7.97 1hnwS1 LEU 5 HA 0.01 0.26 0.91 -0.75 4.35 4.78 1hnwS1 LEU 5 HB2 0.03 -0.07 0.07 -0.04 1.64 1.63 1hnwS1 LEU 5 HB3 0.04 -0.01 -0.12 -0.04 1.64 1.51 1hnwS1 LEU 5 HG 0.03 0.01 -0.17 -0.04 1.64 1.47 1hnwS1 LEU 5 HD13 0.09 0.01 0.00 -0.04 0.93 0.99 1hnwS1 LEU 5 HD23 0.01 0.05 0.05 -0.04 0.89 0.96 1hnwS1 LYS 6 H 0.02 0.05 0.03 -0.55 8.42 7.97 1hnwS1 LYS 6 HA 0.01 0.06 0.31 -0.75 4.32 3.95 1hnwS1 LYS 6 HB2 0.02 0.10 0.04 -0.04 1.87 1.99 1hnwS1 LYS 6 HB3 0.01 -0.00 0.10 -0.04 1.79 1.87 1hnwS1 LYS 6 HG2 0.01 -0.06 0.04 -0.04 1.46 1.41 1hnwS1 LYS 6 HG3 0.01 0.07 -0.01 -0.04 1.46 1.49 1hnwS1 LYS 6 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 1hnwS1 LYS 6 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 1hnwS1 LYS 6 HE2 0.01 0.07 0.09 -0.04 2.99 3.12 1hnwS1 LYS 6 HE3 0.01 -0.04 0.07 -0.04 2.99 2.99 1hnwS1 LYS 7 H 0.02 0.28 -0.12 -0.55 8.42 8.04 1hnwS1 LYS 7 HA 0.01 0.05 0.61 -0.75 4.32 4.24 1hnwS1 LYS 7 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 1hnwS1 LYS 7 HB3 0.01 0.09 -0.13 -0.04 1.79 1.72 1hnwS1 LYS 7 HG2 0.01 -0.03 0.07 -0.04 1.46 1.47 1hnwS1 LYS 7 HG3 0.02 0.03 0.17 -0.04 1.46 1.63 1hnwS1 LYS 7 HD2 0.01 0.01 0.01 -0.04 1.69 1.69 1hnwS1 LYS 7 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1hnwS1 LYS 7 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 1hnwS1 LYS 7 HE3 0.01 0.01 -0.09 -0.04 2.99 2.88 1hnwS1 GLY 8 H 0.02 -0.01 0.06 -0.55 8.43 7.96 1hnwS1 GLY 8 HA2 0.02 0.07 0.24 -0.51 4.01 3.82 1hnwS1 GLY 8 HA3 0.04 0.23 0.83 -0.51 4.01 4.60 1hnwS1 VAL 9 H 0.02 -0.00 0.10 -0.55 8.24 7.81 1hnwS1 VAL 9 HA 0.06 -0.03 0.33 -0.75 4.13 3.73 1hnwS1 VAL 9 HB -0.00 -0.00 0.08 -0.04 2.12 2.15 1hnwS1 VAL 9 HG13 0.02 0.04 -0.17 -0.04 0.97 0.81 1hnwS1 VAL 9 HG23 0.01 -0.02 0.08 -0.04 0.95 0.99 1hnwS1 PHE 10 H 0.19 0.02 0.14 -0.55 8.34 8.14 1hnwS1 PHE 10 HA -0.00 0.15 0.48 -0.75 4.62 4.49 1hnwS1 PHE 10 HB2 0.01 0.05 0.11 -0.04 3.15 3.27 1hnwS1 PHE 10 HB3 0.01 0.02 0.09 -0.04 3.06 3.14 1hnwS1 PHE 10 HD2 0.01 0.06 -0.22 -0.04 7.28 7.09 1hnwS1 PHE 10 HE2 0.00 -0.06 -0.09 -0.04 7.38 7.19 1hnwS1 PHE 10 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 1hnwS1 VAL 11 H -1.14 0.22 0.08 -0.55 8.24 6.85 1hnwS1 VAL 11 HA -0.14 -0.04 0.70 -0.75 4.13 3.90 1hnwS1 VAL 11 HB -0.22 -0.03 0.04 -0.04 2.12 1.87 1hnwS1 VAL 11 HG13 -0.10 0.02 -0.11 -0.04 0.97 0.74 1hnwS1 VAL 11 HG23 -0.06 0.08 -0.27 -0.04 0.95 0.66 1hnwS1 ASP 12 H -0.06 0.10 0.12 -0.55 8.40 8.01 1hnwS1 ASP 12 HA -0.33 0.12 0.50 -0.75 4.63 4.16 1hnwS1 ASP 12 HB2 0.02 -0.05 0.19 -0.04 2.71 2.84 1hnwS1 ASP 12 HB3 -0.58 -0.02 0.09 -0.04 2.70 2.15 1hnwS1 ASP 13 H -0.34 0.23 0.19 -0.55 8.40 7.93 1hnwS1 ASP 13 HA -0.16 0.03 0.74 -0.75 4.63 4.50 1hnwS1 ASP 13 HB2 -0.09 -0.04 0.25 -0.04 2.71 2.79 1hnwS1 ASP 13 HB3 -0.14 0.13 0.12 -0.04 2.70 2.77 1hnwS1 HIS 14 H -0.39 0.10 -0.50 -0.55 8.41 7.08 1hnwS1 HIS 14 HA -0.00 0.19 0.52 -0.75 4.63 4.59 1hnwS1 HIS 14 HB2 0.05 -0.07 0.06 -0.04 3.26 3.26 1hnwS1 HIS 14 HB3 0.03 0.11 0.04 -0.04 3.20 3.33 1hnwS1 HIS 14 HD2 0.01 0.09 -0.05 -0.04 6.97 6.97 1hnwS1 HIS 14 HE1 0.08 0.04 0.01 -0.04 7.75 7.84 1hnwS1 LEU 15 H 0.06 0.08 0.01 -0.55 8.37 7.98 1hnwS1 LEU 15 HA 0.02 0.22 0.50 -0.75 4.35 4.34 1hnwS1 LEU 15 HB2 -0.01 0.08 -0.02 -0.04 1.64 1.66 1hnwS1 LEU 15 HB3 0.06 -0.02 0.01 -0.04 1.64 1.65 1hnwS1 LEU 15 HG 0.07 -0.14 0.11 -0.04 1.64 1.63 1hnwS1 LEU 15 HD13 -0.03 -0.06 -0.03 -0.04 0.93 0.77 1hnwS1 LEU 15 HD23 0.05 0.02 -0.02 -0.04 0.89 0.89 1hnwS1 LEU 16 H -0.06 0.07 -0.14 -0.55 8.37 7.69 1hnwS1 LEU 16 HA -0.05 0.14 0.40 -0.75 4.35 4.08 1hnwS1 LEU 16 HB2 -0.11 0.16 0.01 -0.04 1.64 1.66 1hnwS1 LEU 16 HB3 -0.09 -0.10 0.16 -0.04 1.64 1.56 1hnwS1 LEU 16 HG -0.06 0.01 -0.14 -0.04 1.64 1.40 1hnwS1 LEU 16 HD13 -0.05 0.00 -0.02 -0.04 0.93 0.82 1hnwS1 LEU 16 HD23 -0.12 0.02 -0.05 -0.04 0.89 0.70 1hnwS1 GLU 17 H -0.05 0.28 -0.06 -0.55 8.60 8.22 1hnwS1 GLU 17 HA -0.03 0.06 0.39 -0.75 4.29 3.96 1hnwS1 GLU 17 HB2 -0.02 0.02 0.14 -0.04 2.09 2.19 1hnwS1 GLU 17 HB3 -0.03 -0.03 0.12 -0.04 1.99 2.01 1hnwS1 GLU 17 HG2 -0.02 0.39 0.11 -0.04 2.34 2.78 1hnwS1 GLU 17 HG3 -0.00 0.02 -0.19 -0.04 2.34 2.13 1hnwS1 LYS 18 H -0.03 -0.05 -1.48 -0.55 8.42 6.32 1hnwS1 LYS 18 HA -0.02 0.16 0.75 -0.75 4.32 4.46 1hnwS1 LYS 18 HB2 0.01 0.08 0.00 -0.04 1.87 1.91 1hnwS1 LYS 18 HB3 -0.01 -0.08 0.09 -0.04 1.79 1.75 1hnwS1 LYS 18 HG2 -0.04 0.02 -0.04 -0.04 1.46 1.36 1hnwS1 LYS 18 HG3 -0.01 0.00 0.04 -0.04 1.46 1.44 1hnwS1 LYS 18 HD2 0.01 -0.10 -0.09 -0.04 1.69 1.47 1hnwS1 LYS 18 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 1hnwS1 LYS 18 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 1hnwS1 LYS 18 HE3 0.04 0.21 -0.06 -0.04 2.99 3.13 1hnwS1 VAL 19 H -0.05 0.38 0.02 -0.55 8.24 8.05 1hnwS1 VAL 19 HA -0.22 0.11 0.63 -0.75 4.13 3.90 1hnwS1 VAL 19 HB -0.09 0.02 0.10 -0.04 2.12 2.11 1hnwS1 VAL 19 HG13 -0.03 0.08 0.14 -0.04 0.97 1.11 1hnwS1 VAL 19 HG23 -0.12 -0.01 -0.10 -0.04 0.95 0.68 1hnwS1 LEU 20 H -0.03 0.34 0.02 -0.55 8.37 8.16 1hnwS1 LEU 20 HA 0.03 0.18 0.65 -0.75 4.35 4.46 1hnwS1 LEU 20 HB2 -0.00 0.03 -0.03 -0.04 1.64 1.60 1hnwS1 LEU 20 HB3 0.00 0.02 0.04 -0.04 1.64 1.66 1hnwS1 LEU 20 HG -0.02 0.32 0.14 -0.04 1.64 2.04 1hnwS1 LEU 20 HD13 -0.02 -0.08 -0.07 -0.04 0.93 0.73 1hnwS1 LEU 20 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.73 1hnwS1 GLU 21 H -0.02 0.18 -0.46 -0.55 8.60 7.76 1hnwS1 GLU 21 HA -0.00 0.05 0.33 -0.75 4.29 3.92 1hnwS1 GLU 21 HB2 -0.01 0.03 0.02 -0.04 2.09 2.09 1hnwS1 GLU 21 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.99 1hnwS1 GLU 21 HG2 -0.01 -0.08 0.07 -0.04 2.34 2.29 1hnwS1 GLU 21 HG3 -0.01 0.43 0.19 -0.04 2.34 2.91 1hnwS1 LEU 22 H 0.01 -0.04 -1.30 -0.55 8.37 6.50 1hnwS1 LEU 22 HA 0.03 0.13 0.63 -0.75 4.35 4.38 1hnwS1 LEU 22 HB2 0.07 0.26 -0.10 -0.04 1.64 1.83 1hnwS1 LEU 22 HB3 0.10 0.01 -0.33 -0.04 1.64 1.38 1hnwS1 LEU 22 HG -0.04 -0.04 -0.31 -0.04 1.64 1.22 1hnwS1 LEU 22 HD13 -0.16 -0.03 -0.03 -0.04 0.93 0.67 1hnwS1 LEU 22 HD23 -0.00 0.00 -0.16 -0.04 0.89 0.69 1hnwS1 ASN 23 H 0.06 -0.06 -0.06 -0.55 8.53 7.93 1hnwS1 ASN 23 HA 0.04 0.45 0.52 -0.75 4.76 5.02 1hnwS1 ASN 23 HB2 0.03 -0.02 0.18 -0.04 2.88 3.03 1hnwS1 ASN 23 HB3 0.02 -0.06 0.20 -0.04 2.79 2.92 1hnwS1 ASN 23 HD21 0.08 0.05 -0.16 -0.04 7.03 6.96 1hnwS1 ASN 23 HD22 0.03 -0.14 0.02 -0.04 7.74 7.61 1hnwS1 ALA 24 H 0.02 -0.01 -1.16 -0.55 8.40 6.71 1hnwS1 ALA 24 HA 0.01 0.10 0.63 -0.75 4.34 4.32 1hnwS1 ALA 24 HB3 0.01 0.01 -0.03 -0.04 1.41 1.35 1hnwS1 LYS 25 H 0.01 0.18 -0.13 -0.55 8.42 7.94 1hnwS1 LYS 25 HA 0.01 0.09 0.59 -0.75 4.32 4.26 1hnwS1 LYS 25 HB2 0.01 0.10 0.14 -0.04 1.87 2.08 1hnwS1 LYS 25 HB3 0.01 -0.05 0.17 -0.04 1.79 1.88 1hnwS1 LYS 25 HG2 0.01 -0.03 0.05 -0.04 1.46 1.44 1hnwS1 LYS 25 HG3 0.01 -0.05 -0.06 -0.04 1.46 1.32 1hnwS1 LYS 25 HD2 0.01 -0.12 0.08 -0.04 1.69 1.62 1hnwS1 LYS 25 HD3 0.01 0.02 0.10 -0.04 1.68 1.78 1hnwS1 LYS 25 HE2 0.00 0.32 0.17 -0.04 2.99 3.44 1hnwS1 LYS 25 HE3 0.00 -0.09 0.05 -0.04 2.99 2.90 1hnwS1 GLY 26 H 0.01 0.10 -1.07 -0.55 8.43 6.93 1hnwS1 GLY 26 HA2 -0.01 -0.03 0.23 -0.51 4.01 3.69 1hnwS1 GLY 26 HA3 -0.01 0.02 0.69 -0.51 4.01 4.21 1hnwS1 GLU 27 H 0.01 0.15 0.08 -0.55 8.60 8.29 1hnwS1 GLU 27 HA 0.10 0.22 0.71 -0.75 4.29 4.56 1hnwS1 GLU 27 HB2 -0.02 -0.03 0.01 -0.04 2.09 2.00 1hnwS1 GLU 27 HB3 -0.08 -0.07 0.13 -0.04 1.99 1.93 1hnwS1 GLU 27 HG2 -0.08 -0.11 -0.31 -0.04 2.34 1.80 1hnwS1 GLU 27 HG3 -0.12 -0.01 -0.09 -0.04 2.34 2.08 1hnwS1 LYS 28 H 0.15 0.26 0.13 -0.55 8.42 8.39 1hnwS1 LYS 28 HA 0.04 0.04 0.46 -0.75 4.32 4.11 1hnwS1 LYS 28 HB2 0.04 0.15 -0.10 -0.04 1.87 1.93 1hnwS1 LYS 28 HB3 0.03 -0.03 -0.10 -0.04 1.79 1.66 1hnwS1 LYS 28 HG2 0.01 0.10 -0.27 -0.04 1.46 1.26 1hnwS1 LYS 28 HG3 0.01 -0.05 0.07 -0.04 1.46 1.44 1hnwS1 LYS 28 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1hnwS1 LYS 28 HD3 -0.03 0.04 -0.06 -0.04 1.68 1.58 1hnwS1 LYS 28 HE2 -0.01 0.11 -0.04 -0.04 2.99 3.01 1hnwS1 LYS 28 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.89 1hnwS1 ARG 29 H 0.02 0.16 0.11 -0.55 8.46 8.20 1hnwS1 ARG 29 HA 0.03 0.04 0.67 -0.75 4.34 4.34 1hnwS1 ARG 29 HB2 0.01 0.01 0.24 -0.04 1.90 2.12 1hnwS1 ARG 29 HB3 0.02 0.01 0.09 -0.04 1.80 1.88 1hnwS1 ARG 29 HG2 0.02 0.03 0.00 -0.04 1.67 1.68 1hnwS1 ARG 29 HG3 0.02 -0.06 0.04 -0.04 1.67 1.62 1hnwS1 ARG 29 HD2 0.01 0.01 0.06 -0.04 3.22 3.25 1hnwS1 ARG 29 HD3 0.02 0.00 0.03 -0.04 3.22 3.22 1hnwS1 LEU 30 H 0.03 0.16 0.28 -0.55 8.37 8.28 1hnwS1 LEU 30 HA 0.00 0.24 0.54 -0.75 4.35 4.38 1hnwS1 LEU 30 HB2 -0.00 0.29 0.06 -0.04 1.64 1.95 1hnwS1 LEU 30 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.58 1hnwS1 LEU 30 HG 0.01 -0.07 -0.09 -0.04 1.64 1.45 1hnwS1 LEU 30 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1hnwS1 LEU 30 HD23 0.00 0.06 0.07 -0.04 0.89 0.99 1hnwS1 ILE 31 H -0.02 0.46 0.42 -0.55 8.25 8.55 1hnwS1 ILE 31 HA -0.03 0.13 0.55 -0.75 4.18 4.08 1hnwS1 ILE 31 HB -0.06 -0.06 -0.04 -0.04 1.89 1.69 1hnwS1 ILE 31 HG12 -0.09 0.02 -0.62 -0.04 1.49 0.75 1hnwS1 ILE 31 HG13 -0.18 -0.02 -0.12 -0.04 1.21 0.84 1hnwS1 ILE 31 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.75 1hnwS1 ILE 31 HD13 -0.06 0.03 0.08 -0.04 0.88 0.89 1hnwS1 LYS 32 H -0.00 0.20 0.02 -0.55 8.42 8.08 1hnwS1 LYS 32 HA -0.03 0.30 0.85 -0.75 4.32 4.69 1hnwS1 LYS 32 HB2 -0.72 0.04 -0.02 -0.04 1.87 1.13 1hnwS1 LYS 32 HB3 -0.23 0.06 -0.10 -0.04 1.79 1.48 1hnwS1 LYS 32 HG2 -0.07 -0.03 -0.06 -0.04 1.46 1.25 1hnwS1 LYS 32 HG3 -0.00 -0.03 0.15 -0.04 1.46 1.53 1hnwS1 LYS 32 HD2 -0.07 -0.00 -0.03 -0.04 1.69 1.55 1hnwS1 LYS 32 HD3 -0.45 -0.00 -0.05 -0.04 1.68 1.13 1hnwS1 LYS 32 HE2 -0.32 0.03 -0.08 -0.04 2.99 2.59 1hnwS1 LYS 32 HE3 -0.12 0.01 -0.09 -0.04 2.99 2.76 1hnwS1 THR 33 H 0.06 0.32 0.10 -0.55 8.28 8.21 1hnwS1 THR 33 HA 0.34 0.23 0.97 -0.75 4.39 5.16 1hnwS1 THR 33 HB 0.13 0.10 -0.01 -0.04 4.32 4.50 1hnwS1 THR 33 HG23 0.24 -0.16 0.12 -0.04 1.22 1.39 1hnwS1 TRP 34 H 0.54 0.15 0.17 -0.55 7.97 8.28 1hnwS1 TRP 34 HA 0.06 0.19 0.70 -0.75 4.62 4.81 1hnwS1 TRP 34 HB2 -0.04 -0.03 0.10 -0.04 3.23 3.22 1hnwS1 TRP 34 HB3 -0.01 0.01 0.10 -0.04 3.23 3.30 1hnwS1 TRP 34 HD1 -0.16 -0.00 0.01 -0.04 7.22 7.04 1hnwS1 TRP 34 HE1 -0.83 0.04 -0.06 -0.04 10.20 9.30 1hnwS1 TRP 34 HE3 -0.02 -0.15 -0.06 -0.04 7.59 7.32 1hnwS1 TRP 34 HZ2 -0.17 0.02 -0.08 -0.04 7.44 7.17 1hnwS1 TRP 34 HZ3 -0.09 0.12 -0.02 -0.04 7.13 7.09 1hnwS1 TRP 34 HH2 -0.08 0.02 -0.06 -0.04 7.19 7.02 1hnwS1 SER 35 H 0.26 -0.01 -0.13 -0.55 8.46 8.04 1hnwS1 SER 35 HA 0.22 0.16 0.71 -0.75 4.49 4.83 1hnwS1 SER 35 HB2 0.37 0.02 0.12 -0.04 3.95 4.42 1hnwS1 SER 35 HB3 0.22 0.03 0.22 -0.04 3.93 4.35 1hnwS1 ARG 36 H 0.15 0.46 0.13 -0.55 8.46 8.65 1hnwS1 ARG 36 HA 0.10 0.10 0.55 -0.75 4.34 4.34 1hnwS1 ARG 36 HB2 0.08 -0.04 0.17 -0.04 1.90 2.08 1hnwS1 ARG 36 HB3 0.08 0.06 0.03 -0.04 1.80 1.93 1hnwS1 ARG 36 HG2 0.10 -0.07 -0.03 -0.04 1.67 1.62 1hnwS1 ARG 36 HG3 0.07 0.00 -0.07 -0.04 1.67 1.63 1hnwS1 ARG 36 HD2 0.09 0.00 0.04 -0.04 3.22 3.32 1hnwS1 ARG 36 HD3 0.05 -0.01 0.01 -0.04 3.22 3.24 1hnwS1 ARG 37 H 0.15 -0.06 -0.21 -0.55 8.46 7.78 1hnwS1 ARG 37 HA 0.08 0.15 0.39 -0.75 4.34 4.21 1hnwS1 ARG 37 HB2 0.19 -0.12 0.02 -0.04 1.90 1.94 1hnwS1 ARG 37 HB3 0.04 0.04 -0.01 -0.04 1.80 1.83 1hnwS1 ARG 37 HG2 0.10 -0.06 0.07 -0.04 1.67 1.75 1hnwS1 ARG 37 HG3 0.08 0.00 0.03 -0.04 1.67 1.75 1hnwS1 ARG 37 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 1hnwS1 ARG 37 HD3 0.03 0.05 0.01 -0.04 3.22 3.27 1hnwS1 SER 38 H 0.17 0.02 -0.36 -0.55 8.46 7.74 1hnwS1 SER 38 HA 0.30 0.04 0.36 -0.75 4.49 4.43 1hnwS1 SER 38 HB2 0.04 0.20 0.11 -0.04 3.95 4.26 1hnwS1 SER 38 HB3 0.10 -0.38 0.19 -0.04 3.93 3.80 1hnwS1 THR 39 H 0.12 0.57 0.41 -0.55 8.28 8.83 1hnwS1 THR 39 HA 0.09 0.20 0.65 -0.75 4.39 4.58 1hnwS1 THR 39 HB 0.04 -0.02 -0.04 -0.04 4.32 4.27 1hnwS1 THR 39 HG23 0.03 0.10 0.00 -0.04 1.22 1.31 1hnwS1 ILE 40 H 0.05 0.83 0.19 -0.55 8.25 8.77 1hnwS1 ILE 40 HA -0.00 0.04 0.90 -0.75 4.18 4.37 1hnwS1 ILE 40 HB 0.01 0.43 0.12 -0.04 1.89 2.41 1hnwS1 ILE 40 HG12 -0.02 -0.03 -0.08 -0.04 1.49 1.32 1hnwS1 ILE 40 HG13 0.00 -0.20 -0.13 -0.04 1.21 0.84 1hnwS1 ILE 40 HG23 -0.04 -0.04 -0.17 -0.04 0.93 0.64 1hnwS1 ILE 40 HD13 -0.17 0.01 -0.06 -0.04 0.88 0.62 1hnwS1 VAL 41 H -0.01 0.15 0.14 -0.55 8.24 7.96 1hnwS1 VAL 41 HA -0.01 0.22 0.77 -0.75 4.13 4.35 1hnwS1 VAL 41 HB -0.01 -0.02 0.05 -0.04 2.12 2.09 1hnwS1 VAL 41 HG13 -0.02 0.02 -0.24 -0.04 0.97 0.70 1hnwS1 VAL 41 HG23 -0.02 -0.02 -0.06 -0.04 0.95 0.81 1hnwS1 PRO 42 HA -0.01 0.07 0.36 -0.51 4.44 4.35 1hnwS1 PRO 42 HB2 -0.01 -0.01 0.08 -0.04 2.28 2.31 1hnwS1 PRO 42 HB3 -0.01 0.07 0.05 -0.04 2.02 2.09 1hnwS1 PRO 42 HG2 -0.01 0.06 0.08 -0.04 2.03 2.12 1hnwS1 PRO 42 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 1hnwS1 PRO 42 HD2 -0.01 0.10 0.16 -0.04 3.68 3.89 1hnwS1 PRO 42 HD3 -0.01 0.17 0.21 -0.04 3.65 3.98 1hnwS1 GLU 43 H -0.00 0.07 -0.18 -0.55 8.60 7.94 1hnwS1 GLU 43 HA 0.01 0.08 0.30 -0.75 4.29 3.93 1hnwS1 GLU 43 HB2 0.02 0.04 -0.13 -0.04 2.09 1.97 1hnwS1 GLU 43 HB3 0.01 0.03 0.06 -0.04 1.99 2.04 1hnwS1 GLU 43 HG2 -0.01 -0.07 -0.11 -0.04 2.34 2.11 1hnwS1 GLU 43 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 1hnwS1 MET 44 H 0.01 0.33 -0.41 -0.55 8.47 7.85 1hnwS1 MET 44 HA 0.13 0.04 0.48 -0.75 4.52 4.42 1hnwS1 MET 44 HB2 -0.01 0.18 0.09 -0.04 2.15 2.37 1hnwS1 MET 44 HB3 -0.01 -0.05 -0.03 -0.04 2.03 1.90 1hnwS1 MET 44 HG2 -0.02 -0.01 -0.01 -0.04 2.63 2.55 1hnwS1 MET 44 HG3 -0.01 -0.08 -0.01 -0.04 2.56 2.42 1hnwS1 MET 44 HE3 -0.02 -0.10 0.12 -0.04 2.10 2.06 1hnwS1 VAL 45 H -0.01 0.36 -0.09 -0.55 8.24 7.95 1hnwS1 VAL 45 HA -0.06 0.08 0.17 -0.75 4.13 3.57 1hnwS1 VAL 45 HB -0.04 0.07 -0.00 -0.04 2.12 2.12 1hnwS1 VAL 45 HG13 -0.02 -0.04 -0.07 -0.04 0.97 0.81 1hnwS1 VAL 45 HG23 -0.01 -0.00 -0.07 -0.04 0.95 0.83 1hnwS1 GLY 46 H -0.15 0.37 0.28 -0.55 8.43 8.38 1hnwS1 GLY 46 HA2 -0.25 -0.09 0.43 -0.51 4.01 3.59 1hnwS1 GLY 46 HA3 -0.21 0.05 0.45 -0.51 4.01 3.79 1hnwS1 HIS 47 H -0.15 0.65 -0.63 -0.55 8.41 7.73 1hnwS1 HIS 47 HA -0.15 0.04 0.50 -0.75 4.63 4.27 1hnwS1 HIS 47 HB2 -0.11 0.41 0.20 -0.04 3.26 3.72 1hnwS1 HIS 47 HB3 -0.09 -0.23 0.09 -0.04 3.20 2.93 1hnwS1 HIS 47 HD2 -0.06 0.12 0.16 -0.04 6.97 7.15 1hnwS1 HIS 47 HE1 -0.03 -0.13 -0.05 -0.04 7.75 7.50 1hnwS1 THR 48 H 0.06 0.18 0.09 -0.55 8.28 8.07 1hnwS1 THR 48 HA -0.06 0.32 0.88 -0.75 4.39 4.77 1hnwS1 THR 48 HB 0.01 -0.13 0.25 -0.04 4.32 4.42 1hnwS1 THR 48 HG23 0.04 -0.01 -0.18 -0.04 1.22 1.03 1hnwS1 ILE 49 H -0.03 0.39 0.12 -0.55 8.25 8.17 1hnwS1 ILE 49 HA -0.02 0.10 0.78 -0.75 4.18 4.28 1hnwS1 ILE 49 HB -0.02 0.03 0.05 -0.04 1.89 1.91 1hnwS1 ILE 49 HG12 -0.06 0.00 -0.11 -0.04 1.49 1.28 1hnwS1 ILE 49 HG13 -0.04 -0.03 -0.10 -0.04 1.21 0.99 1hnwS1 ILE 49 HG23 0.01 -0.01 -0.26 -0.04 0.93 0.63 1hnwS1 ILE 49 HD13 -0.04 0.00 -0.06 -0.04 0.88 0.74 1hnwS1 ALA 50 H 0.00 0.70 0.30 -0.55 8.40 8.85 1hnwS1 ALA 50 HA 0.04 0.26 0.56 -0.75 4.34 4.45 1hnwS1 ALA 50 HB3 0.03 -0.02 -0.06 -0.04 1.41 1.32 1hnwS1 VAL 51 H 0.04 0.72 0.21 -0.55 8.24 8.66 1hnwS1 VAL 51 HA 0.01 0.21 0.89 -0.75 4.13 4.49 1hnwS1 VAL 51 HB 0.02 0.07 -0.12 -0.04 2.12 2.04 1hnwS1 VAL 51 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.83 1hnwS1 VAL 51 HG23 0.05 0.04 -0.23 -0.04 0.95 0.76 1hnwS1 TYR 52 H -0.08 0.12 0.14 -0.55 8.29 7.92 1hnwS1 TYR 52 HA -0.63 0.47 0.93 -0.75 4.56 4.57 1hnwS1 TYR 52 HB2 -0.95 0.05 0.07 -0.04 3.06 2.19 1hnwS1 TYR 52 HB3 -0.35 -0.01 0.10 -0.04 2.98 2.68 1hnwS1 TYR 52 HD2 -0.73 0.09 -0.15 -0.04 7.15 6.32 1hnwS1 TYR 52 HE2 0.01 0.10 -0.20 -0.04 6.85 6.72 1hnwS1 ASN 53 H -0.56 0.40 0.37 -0.55 8.53 8.19 1hnwS1 ASN 53 HA -0.17 0.31 0.62 -0.75 4.76 4.76 1hnwS1 ASN 53 HB2 -0.31 -0.57 0.24 -0.04 2.88 2.21 1hnwS1 ASN 53 HB3 -0.17 0.18 0.16 -0.04 2.79 2.91 1hnwS1 ASN 53 HD21 -0.07 0.02 -0.03 -0.04 7.03 6.90 1hnwS1 ASN 53 HD22 -0.10 -0.07 0.02 -0.04 7.74 7.55 1hnwS1 GLY 54 H -1.46 0.05 0.04 -0.55 8.43 6.52 1hnwS1 GLY 54 HA2 -0.40 0.01 0.25 -0.51 4.01 3.36 1hnwS1 GLY 54 HA3 -0.22 0.22 0.78 -0.51 4.01 4.28 1hnwS1 LYS 55 H -0.74 -0.22 0.11 -0.55 8.42 7.02 1hnwS1 LYS 55 HA -0.15 0.21 0.83 -0.75 4.32 4.45 1hnwS1 LYS 55 HB2 -0.13 0.08 -0.19 -0.04 1.87 1.59 1hnwS1 LYS 55 HB3 -0.18 -0.04 0.04 -0.04 1.79 1.57 1hnwS1 LYS 55 HG2 -0.06 -0.01 -0.24 -0.04 1.46 1.11 1hnwS1 LYS 55 HG3 -0.04 0.01 0.02 -0.04 1.46 1.41 1hnwS1 LYS 55 HD2 -0.05 0.02 -0.04 -0.04 1.69 1.58 1hnwS1 LYS 55 HD3 -0.06 0.01 -0.05 -0.04 1.68 1.54 1hnwS1 LYS 55 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.86 1hnwS1 LYS 55 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1hnwS1 GLN 56 H -0.33 0.01 0.23 -0.55 8.47 7.84 1hnwS1 GLN 56 HA -0.02 0.29 0.94 -0.75 4.36 4.80 1hnwS1 GLN 56 HB2 -0.10 0.03 0.01 -0.04 2.15 2.05 1hnwS1 GLN 56 HB3 -0.03 0.01 0.06 -0.04 2.02 2.02 1hnwS1 GLN 56 HG2 -0.08 -0.08 -0.09 -0.04 2.40 2.10 1hnwS1 GLN 56 HG3 -0.04 0.06 -0.04 -0.04 2.39 2.34 1hnwS1 GLN 56 HE21 0.02 0.02 -0.01 -0.04 6.97 6.95 1hnwS1 GLN 56 HE22 0.01 0.01 -0.00 -0.04 7.69 7.66 1hnwS1 HIS 57 H 0.06 0.20 0.05 -0.55 8.41 8.19 1hnwS1 HIS 57 HA -0.05 0.43 0.75 -0.75 4.63 5.00 1hnwS1 HIS 57 HB2 -0.03 -0.04 0.08 -0.04 3.26 3.23 1hnwS1 HIS 57 HB3 -0.07 0.00 -0.01 -0.04 3.20 3.09 1hnwS1 HIS 57 HD2 -0.10 0.00 -0.18 -0.04 6.97 6.64 1hnwS1 HIS 57 HE1 -1.21 0.01 -0.45 -0.04 7.75 6.05 1hnwS1 VAL 58 H -0.03 0.50 0.10 -0.55 8.24 8.26 1hnwS1 VAL 58 HA 0.03 0.15 0.77 -0.75 4.13 4.32 1hnwS1 VAL 58 HB 0.02 0.12 0.01 -0.04 2.12 2.23 1hnwS1 VAL 58 HG13 -0.02 -0.03 -0.05 -0.04 0.97 0.84 1hnwS1 VAL 58 HG23 -0.00 0.02 0.06 -0.04 0.95 0.98 1hnwS1 PRO 59 HA 0.03 0.02 0.33 -0.51 4.44 4.32 1hnwS1 PRO 59 HB2 0.05 0.00 -0.08 -0.04 2.28 2.21 1hnwS1 PRO 59 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 1hnwS1 PRO 59 HG2 0.04 0.02 0.14 -0.04 2.03 2.20 1hnwS1 PRO 59 HG3 0.03 0.02 0.09 -0.04 2.03 2.14 1hnwS1 PRO 59 HD2 0.03 0.05 0.30 -0.04 3.68 4.02 1hnwS1 PRO 59 HD3 0.03 0.24 0.28 -0.04 3.65 4.16 1hnwS1 VAL 60 H 0.03 0.31 -0.01 -0.55 8.24 8.02 1hnwS1 VAL 60 HA 0.08 0.15 0.94 -0.75 4.13 4.55 1hnwS1 VAL 60 HB -0.00 0.03 0.15 -0.04 2.12 2.26 1hnwS1 VAL 60 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.67 1hnwS1 VAL 60 HG23 0.09 0.04 -0.22 -0.04 0.95 0.81 1hnwS1 TYR 61 H 0.17 0.17 0.08 -0.55 8.29 8.15 1hnwS1 TYR 61 HA 0.00 0.22 0.65 -0.75 4.56 4.68 1hnwS1 TYR 61 HB2 0.01 -0.01 0.08 -0.04 3.06 3.09 1hnwS1 TYR 61 HB3 0.01 -0.05 0.15 -0.04 2.98 3.04 1hnwS1 TYR 61 HD2 -0.00 -0.08 -0.30 -0.04 7.15 6.72 1hnwS1 TYR 61 HE2 -0.01 -0.07 -0.07 -0.04 6.85 6.65 1hnwS1 ILE 62 H -0.25 0.56 0.18 -0.55 8.25 8.19 1hnwS1 ILE 62 HA -0.08 0.07 0.65 -0.75 4.18 4.07 1hnwS1 ILE 62 HB -0.12 -0.02 -0.06 -0.04 1.89 1.65 1hnwS1 ILE 62 HG12 -0.07 -0.09 -0.28 -0.04 1.49 1.00 1hnwS1 ILE 62 HG13 -0.06 -0.06 -0.46 -0.04 1.21 0.58 1hnwS1 ILE 62 HG23 -0.12 0.03 -0.07 -0.04 0.93 0.74 1hnwS1 ILE 62 HD13 -0.14 -0.03 -0.03 -0.04 0.88 0.64 1hnwS1 THR 63 H 0.05 0.17 0.13 -0.55 8.28 8.09 1hnwS1 THR 63 HA 0.13 0.15 0.76 -0.75 4.39 4.67 1hnwS1 THR 63 HB 0.10 -0.08 -0.03 -0.04 4.32 4.27 1hnwS1 THR 63 HG23 0.10 -0.09 0.12 -0.04 1.22 1.30 1hnwS1 GLU 64 H 0.06 0.14 0.12 -0.55 8.60 8.38 1hnwS1 GLU 64 HA 0.02 0.15 0.38 -0.75 4.29 4.09 1hnwS1 GLU 64 HB2 0.03 0.05 0.11 -0.04 2.09 2.24 1hnwS1 GLU 64 HB3 0.03 -0.07 0.15 -0.04 1.99 2.07 1hnwS1 GLU 64 HG2 0.02 0.02 -0.02 -0.04 2.34 2.32 1hnwS1 GLU 64 HG3 0.02 0.00 -0.23 -0.04 2.34 2.09 1hnwS1 ASN 65 H 0.05 0.09 0.01 -0.55 8.53 8.14 1hnwS1 ASN 65 HA 0.06 0.05 0.32 -0.75 4.76 4.44 1hnwS1 ASN 65 HB2 0.08 0.05 0.02 -0.04 2.88 2.99 1hnwS1 ASN 65 HB3 0.05 0.01 0.10 -0.04 2.79 2.92 1hnwS1 ASN 65 HD21 0.08 0.03 -0.06 -0.04 7.03 7.04 1hnwS1 ASN 65 HD22 0.08 0.03 -0.09 -0.04 7.74 7.72 1hnwS1 MET 66 H 0.09 0.06 -0.99 -0.55 8.47 7.08 1hnwS1 MET 66 HA 0.39 0.13 0.80 -0.75 4.52 5.09 1hnwS1 MET 66 HB2 0.09 0.01 0.07 -0.04 2.15 2.27 1hnwS1 MET 66 HB3 0.26 -0.01 -0.07 -0.04 2.03 2.17 1hnwS1 MET 66 HG2 0.07 -0.17 -0.10 -0.04 2.63 2.39 1hnwS1 MET 66 HG3 -0.05 0.22 0.05 -0.04 2.56 2.74 1hnwS1 MET 66 HE3 0.14 0.01 0.02 -0.04 2.10 2.23 1hnwS1 VAL 67 H 0.07 0.17 -0.20 -0.55 8.24 7.73 1hnwS1 VAL 67 HA 0.01 0.20 0.74 -0.75 4.13 4.33 1hnwS1 VAL 67 HB -0.01 -0.09 0.16 -0.04 2.12 2.14 1hnwS1 VAL 67 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.76 1hnwS1 VAL 67 HG23 0.01 0.13 -0.08 -0.04 0.95 0.96 1hnwS1 GLY 68 H -0.08 0.07 0.13 -0.55 8.43 8.00 1hnwS1 GLY 68 HA2 -0.05 0.05 0.40 -0.51 4.01 3.91 1hnwS1 GLY 68 HA3 -0.15 -0.05 0.34 -0.51 4.01 3.65 1hnwS1 HIS 69 H -0.22 -0.09 -0.85 -0.55 8.41 6.71 1hnwS1 HIS 69 HA 0.12 0.02 0.33 -0.75 4.63 4.34 1hnwS1 HIS 69 HB2 0.31 0.12 -0.16 -0.04 3.26 3.50 1hnwS1 HIS 69 HB3 0.40 -0.13 0.05 -0.04 3.20 3.47 1hnwS1 HIS 69 HD2 0.23 -0.08 -0.16 -0.04 6.97 6.91 1hnwS1 HIS 69 HE1 0.05 0.01 -0.04 -0.04 7.75 7.72 1hnwS1 LYS 70 H 0.37 0.09 0.03 -0.55 8.42 8.35 1hnwS1 LYS 70 HA 0.13 0.19 0.92 -0.75 4.32 4.81 1hnwS1 LYS 70 HB2 0.14 -0.13 0.15 -0.04 1.87 1.99 1hnwS1 LYS 70 HB3 0.13 0.40 -0.14 -0.04 1.79 2.13 1hnwS1 LYS 70 HG2 0.12 0.21 -0.59 -0.04 1.46 1.16 1hnwS1 LYS 70 HG3 0.14 -0.13 -0.12 -0.04 1.46 1.30 1hnwS1 LYS 70 HD2 0.09 -0.05 -0.05 -0.04 1.69 1.64 1hnwS1 LYS 70 HD3 0.11 0.15 -0.23 -0.04 1.68 1.68 1hnwS1 LYS 70 HE2 0.08 0.08 -0.03 -0.04 2.99 3.08 1hnwS1 LYS 70 HE3 0.07 -0.07 -0.04 -0.04 2.99 2.91 1hnwS1 LEU 71 H 0.07 0.23 -0.02 -0.55 8.37 8.10 1hnwS1 LEU 71 HA 0.03 0.05 0.27 -0.75 4.35 3.95 1hnwS1 LEU 71 HB2 0.08 -0.03 -0.02 -0.04 1.64 1.63 1hnwS1 LEU 71 HB3 0.05 0.04 -0.09 -0.04 1.64 1.60 1hnwS1 LEU 71 HG -0.02 0.02 -0.00 -0.04 1.64 1.59 1hnwS1 LEU 71 HD13 0.06 0.04 -0.09 -0.04 0.93 0.90 1hnwS1 LEU 71 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.76 1hnwS1 GLY 72 H 0.13 0.21 -0.16 -0.55 8.43 8.07 1hnwS1 GLY 72 HA2 0.08 0.01 0.43 -0.51 4.01 4.02 1hnwS1 GLY 72 HA3 0.09 0.06 0.39 -0.51 4.01 4.04 1hnwS1 GLU 73 H 0.19 0.65 -0.10 -0.55 8.60 8.79 1hnwS1 GLU 73 HA -0.06 0.02 0.32 -0.75 4.29 3.82 1hnwS1 GLU 73 HB2 0.02 -0.05 -0.12 -0.04 2.09 1.89 1hnwS1 GLU 73 HB3 -0.39 -0.01 0.00 -0.04 1.99 1.55 1hnwS1 GLU 73 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 1hnwS1 GLU 73 HG3 0.11 0.11 0.10 -0.04 2.34 2.62 1hnwS1 PHE 74 H 0.44 0.79 -0.49 -0.55 8.34 8.52 1hnwS1 PHE 74 HA -0.02 0.12 0.76 -0.75 4.62 4.73 1hnwS1 PHE 74 HB2 0.01 0.08 0.01 -0.04 3.15 3.21 1hnwS1 PHE 74 HB3 0.01 -0.04 0.11 -0.04 3.06 3.10 1hnwS1 PHE 74 HD2 0.01 0.05 -0.17 -0.04 7.28 7.13 1hnwS1 PHE 74 HE2 0.01 -0.11 -0.15 -0.04 7.38 7.09 1hnwS1 PHE 74 HZ -0.19 -0.06 -0.11 -0.04 7.32 6.92 1hnwS1 ALA 75 H 0.07 0.65 -0.36 -0.55 8.40 8.21 1hnwS1 ALA 75 HA 0.03 0.12 0.75 -0.75 4.34 4.48 1hnwS1 ALA 75 HB3 0.02 -0.03 -0.07 -0.04 1.41 1.29 1hnwS1 PRO 76 HA -0.03 -0.04 0.38 -0.51 4.44 4.23 1hnwS1 PRO 76 HB2 -0.02 0.07 -0.07 -0.04 2.28 2.22 1hnwS1 PRO 76 HB3 -0.03 0.01 0.06 -0.04 2.02 2.01 1hnwS1 PRO 76 HG2 -0.02 0.00 0.00 -0.04 2.03 1.97 1hnwS1 PRO 76 HG3 -0.01 0.02 0.01 -0.04 2.03 2.00 1hnwS1 PRO 76 HD2 0.00 0.10 0.09 -0.04 3.68 3.83 1hnwS1 PRO 76 HD3 -0.01 0.15 -0.14 -0.04 3.65 3.62 1hnwS1 THR 77 H -0.03 0.00 0.19 -0.55 8.28 7.89 1hnwS1 THR 77 HA -0.06 0.22 0.86 -0.75 4.39 4.65 1hnwS1 THR 77 HB -0.02 -0.12 0.24 -0.04 4.32 4.37 1hnwS1 THR 77 HG23 -0.03 0.01 -0.12 -0.04 1.22 1.04 1hnwS1 ARG 78 H -0.02 0.01 0.13 -0.55 8.46 8.03 1hnwS1 ARG 78 HA -0.01 0.12 0.60 -0.75 4.34 4.29 1hnwS1 ARG 78 HB2 -0.00 -0.05 0.12 -0.04 1.90 1.93 1hnwS1 ARG 78 HB3 0.03 0.06 -0.10 -0.04 1.80 1.74 1hnwS1 ARG 78 HG2 0.01 0.03 0.05 -0.04 1.67 1.72 1hnwS1 ARG 78 HG3 -0.00 0.00 -0.01 -0.04 1.67 1.62 1hnwS1 ARG 78 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 1hnwS1 ARG 78 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 1hnwS1 THR 79 H 0.01 0.14 0.17 -0.55 8.28 8.06 1hnwS1 THR 79 HA 0.03 0.19 0.79 -0.75 4.39 4.64 1hnwS1 THR 79 HB -0.00 -0.05 0.09 -0.04 4.32 4.31 1hnwS1 THR 79 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.10 1hnwS1 TYR 80 H 0.10 0.31 0.15 -0.55 8.29 8.30 1hnwS1 TYR 80 HA -0.01 0.12 0.79 -0.75 4.56 4.70 1hnwS1 TYR 80 HB2 -0.02 0.04 -0.23 -0.04 3.06 2.81 1hnwS1 TYR 80 HB3 -0.02 0.04 -0.05 -0.04 2.98 2.91 1hnwS1 TYR 80 HD2 -0.01 0.04 -0.19 -0.04 7.15 6.94 1hnwS1 TYR 80 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 1hnwS1 ARG 81 H -1.01 0.14 0.04 -0.55 8.46 7.07 1hnwS1 ARG 81 HA -0.35 0.05 0.19 -0.75 4.34 3.47 1hnwS1 ARG 81 HB2 -0.05 -0.02 -0.07 -0.04 1.90 1.72 1hnwS1 ARG 81 HB3 0.15 0.18 -0.24 -0.04 1.80 1.85 1hnwS1 ARG 81 HG2 0.00 0.03 0.06 -0.04 1.67 1.72 1hnwS1 ARG 81 HG3 -0.03 -0.02 0.04 -0.04 1.67 1.62 1hnwS1 ARG 81 HD2 0.14 -0.02 -0.01 -0.04 3.22 3.29 1hnwS1 ARG 81 HD3 0.13 0.02 -0.02 -0.04 3.22 3.31