============================================================================= 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 1.000 247.718 111.312 32.753 -99.200 -91.000 HIS 13 0.900 243.720 104.054 38.141 -99.200 -91.000 TRP 33 1.040 237.477 99.515 33.689 -99.200 -91.000 TRP6 33 1.020 238.218 97.917 35.269 -99.200 -91.000 HIS 46 0.900 254.914 95.199 37.168 -99.200 -91.000 TYR 51 0.840 236.167 97.374 30.062 -99.200 -91.000 HIS 56 0.900 239.347 94.482 32.648 -99.200 -91.000 TYR 60 0.840 255.702 89.669 29.418 -99.200 -91.000 HIS 68 0.900 254.481 103.151 21.265 -99.200 -91.000 PHE 73 1.000 251.159 98.434 23.239 -99.200 -91.000 TYR 79 0.840 237.353 95.216 8.207 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xnrS1 PRO 2 HA 0.01 -0.07 0.22 -0.51 4.44 4.09 1xnrS1 PRO 2 HB2 0.01 -0.00 -0.08 -0.04 2.28 2.16 1xnrS1 PRO 2 HB3 0.01 -0.02 0.05 -0.04 2.02 2.01 1xnrS1 PRO 2 HG2 0.01 -0.01 0.01 -0.04 2.03 2.00 1xnrS1 PRO 2 HG3 0.01 -0.02 0.01 -0.04 2.03 1.99 1xnrS1 PRO 2 HD2 0.01 -0.01 0.05 -0.04 3.68 3.69 1xnrS1 PRO 2 HD3 0.01 -0.01 0.04 -0.04 3.65 3.64 1xnrS1 ARG 3 H 0.01 0.23 0.16 -0.55 8.46 8.32 1xnrS1 ARG 3 HA 0.02 0.09 0.58 -0.75 4.34 4.28 1xnrS1 ARG 3 HB2 0.02 -0.04 -0.06 -0.04 1.90 1.78 1xnrS1 ARG 3 HB3 0.02 0.08 0.13 -0.04 1.80 2.00 1xnrS1 ARG 3 HG2 0.03 0.04 0.11 -0.04 1.67 1.81 1xnrS1 ARG 3 HG3 0.02 -0.00 -0.49 -0.04 1.67 1.15 1xnrS1 ARG 3 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 1xnrS1 ARG 3 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 1xnrS1 SER 4 H 0.02 0.19 0.20 -0.55 8.46 8.32 1xnrS1 SER 4 HA 0.01 0.17 0.88 -0.75 4.49 4.79 1xnrS1 SER 4 HB2 0.00 -0.06 0.11 -0.04 3.95 3.95 1xnrS1 SER 4 HB3 0.00 0.01 -0.04 -0.04 3.93 3.86 1xnrS1 LEU 5 H 0.01 0.04 0.08 -0.55 8.37 7.95 1xnrS1 LEU 5 HA 0.02 -0.04 0.36 -0.75 4.35 3.93 1xnrS1 LEU 5 HB2 0.03 0.40 0.43 -0.04 1.64 2.46 1xnrS1 LEU 5 HB3 0.04 0.06 -0.04 -0.04 1.64 1.67 1xnrS1 LEU 5 HG 0.01 -0.13 -0.27 -0.04 1.64 1.21 1xnrS1 LEU 5 HD13 0.05 0.00 -0.10 -0.04 0.93 0.84 1xnrS1 LEU 5 HD23 0.03 0.05 0.00 -0.04 0.89 0.93 1xnrS1 LYS 6 H 0.02 0.09 0.02 -0.55 8.42 8.00 1xnrS1 LYS 6 HA 0.02 0.26 0.88 -0.75 4.32 4.72 1xnrS1 LYS 6 HB2 0.01 -0.01 0.04 -0.04 1.87 1.88 1xnrS1 LYS 6 HB3 0.01 0.06 -0.00 -0.04 1.79 1.82 1xnrS1 LYS 6 HG2 0.01 0.05 -0.05 -0.04 1.46 1.43 1xnrS1 LYS 6 HG3 0.01 -0.06 -0.38 -0.04 1.46 0.99 1xnrS1 LYS 6 HD2 0.02 -0.02 0.18 -0.04 1.69 1.83 1xnrS1 LYS 6 HD3 0.02 0.05 0.09 -0.04 1.68 1.79 1xnrS1 LYS 6 HE2 0.02 0.06 0.05 -0.04 2.99 3.08 1xnrS1 LYS 6 HE3 0.01 0.03 0.01 -0.04 2.99 3.01 1xnrS1 LYS 7 H 0.02 0.12 0.13 -0.55 8.42 8.13 1xnrS1 LYS 7 HA 0.02 0.13 0.81 -0.75 4.32 4.53 1xnrS1 LYS 7 HB2 0.02 0.02 0.21 -0.04 1.87 2.08 1xnrS1 LYS 7 HB3 0.01 0.03 0.09 -0.04 1.79 1.88 1xnrS1 LYS 7 HG2 0.01 0.05 -0.01 -0.04 1.46 1.48 1xnrS1 LYS 7 HG3 0.02 -0.15 0.01 -0.04 1.46 1.29 1xnrS1 LYS 7 HD2 0.02 -0.02 0.11 -0.04 1.69 1.76 1xnrS1 LYS 7 HD3 0.01 0.03 0.06 -0.04 1.68 1.74 1xnrS1 LYS 7 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1xnrS1 LYS 7 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1xnrS1 GLY 8 H 0.02 0.16 -0.01 -0.55 8.43 8.06 1xnrS1 GLY 8 HA2 0.03 -0.09 0.36 -0.51 4.01 3.80 1xnrS1 GLY 8 HA3 0.04 0.19 0.78 -0.51 4.01 4.51 1xnrS1 VAL 9 H 0.03 0.03 0.04 -0.55 8.24 7.80 1xnrS1 VAL 9 HA 0.07 0.14 0.33 -0.75 4.13 3.92 1xnrS1 VAL 9 HB 0.03 -0.04 0.08 -0.04 2.12 2.15 1xnrS1 VAL 9 HG13 0.06 -0.04 0.08 -0.04 0.97 1.03 1xnrS1 VAL 9 HG23 0.02 0.01 0.04 -0.04 0.95 0.98 1xnrS1 PHE 10 H 0.11 0.17 0.05 -0.55 8.34 8.12 1xnrS1 PHE 10 HA 0.01 0.03 0.31 -0.75 4.62 4.21 1xnrS1 PHE 10 HB2 0.02 0.30 -0.11 -0.04 3.15 3.32 1xnrS1 PHE 10 HB3 0.02 0.01 -0.09 -0.04 3.06 2.96 1xnrS1 PHE 10 HD2 0.02 0.05 -0.25 -0.04 7.28 7.07 1xnrS1 PHE 10 HE2 0.04 -0.08 -0.15 -0.04 7.38 7.15 1xnrS1 PHE 10 HZ 0.05 -0.04 -0.09 -0.04 7.32 7.19 1xnrS1 VAL 11 H -0.89 0.28 0.00 -0.55 8.24 7.09 1xnrS1 VAL 11 HA -0.05 -0.01 0.72 -0.75 4.13 4.04 1xnrS1 VAL 11 HB -0.17 -0.01 -0.01 -0.04 2.12 1.88 1xnrS1 VAL 11 HG13 -0.10 0.05 -0.07 -0.04 0.97 0.81 1xnrS1 VAL 11 HG23 -0.04 -0.00 -0.28 -0.04 0.95 0.59 1xnrS1 ASP 12 H 0.01 0.13 0.08 -0.55 8.40 8.07 1xnrS1 ASP 12 HA -0.10 0.08 0.45 -0.75 4.63 4.31 1xnrS1 ASP 12 HB2 0.10 0.00 0.17 -0.04 2.71 2.94 1xnrS1 ASP 12 HB3 -0.03 -0.08 0.01 -0.04 2.70 2.55 1xnrS1 ASP 13 H -0.07 0.18 0.25 -0.55 8.40 8.21 1xnrS1 ASP 13 HA -0.11 0.12 0.39 -0.75 4.63 4.28 1xnrS1 ASP 13 HB2 -0.02 0.04 -0.01 -0.04 2.71 2.69 1xnrS1 ASP 13 HB3 -0.06 0.10 0.14 -0.04 2.70 2.85 1xnrS1 HIS 14 H 0.20 0.13 -0.07 -0.55 8.41 8.12 1xnrS1 HIS 14 HA -0.01 0.08 0.30 -0.75 4.63 4.24 1xnrS1 HIS 14 HB2 0.00 0.09 0.05 -0.04 3.26 3.37 1xnrS1 HIS 14 HB3 -0.00 0.03 0.11 -0.04 3.20 3.30 1xnrS1 HIS 14 HD2 0.03 -0.05 -0.04 -0.04 6.97 6.86 1xnrS1 HIS 14 HE1 0.15 -0.12 -0.02 -0.04 7.75 7.72 1xnrS1 LEU 15 H -0.64 0.20 -0.38 -0.55 8.37 7.01 1xnrS1 LEU 15 HA -0.09 0.15 0.70 -0.75 4.35 4.36 1xnrS1 LEU 15 HB2 -0.11 0.06 -0.00 -0.04 1.64 1.55 1xnrS1 LEU 15 HB3 -0.28 -0.07 0.02 -0.04 1.64 1.28 1xnrS1 LEU 15 HG -0.28 0.16 0.07 -0.04 1.64 1.55 1xnrS1 LEU 15 HD13 -0.10 0.03 -0.37 -0.04 0.93 0.45 1xnrS1 LEU 15 HD23 -0.06 -0.02 0.02 -0.04 0.89 0.78 1xnrS1 LEU 16 H -0.20 0.31 0.03 -0.55 8.37 7.97 1xnrS1 LEU 16 HA -0.09 0.01 0.33 -0.75 4.35 3.85 1xnrS1 LEU 16 HB2 -0.13 -0.00 -0.10 -0.04 1.64 1.37 1xnrS1 LEU 16 HB3 -0.11 -0.01 0.20 -0.04 1.64 1.68 1xnrS1 LEU 16 HG -0.07 0.01 -0.18 -0.04 1.64 1.36 1xnrS1 LEU 16 HD13 -0.06 -0.01 0.02 -0.04 0.93 0.84 1xnrS1 LEU 16 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.69 1xnrS1 GLU 17 H -0.07 0.54 -0.44 -0.55 8.60 8.09 1xnrS1 GLU 17 HA -0.03 0.09 0.58 -0.75 4.29 4.18 1xnrS1 GLU 17 HB2 -0.01 0.03 0.05 -0.04 2.09 2.12 1xnrS1 GLU 17 HB3 -0.02 0.00 -0.02 -0.04 1.99 1.92 1xnrS1 GLU 17 HG2 -0.02 0.01 -0.09 -0.04 2.34 2.20 1xnrS1 GLU 17 HG3 -0.03 0.19 -0.19 -0.04 2.34 2.26 1xnrS1 LYS 18 H -0.03 0.41 -0.02 -0.55 8.42 8.22 1xnrS1 LYS 18 HA -0.03 -0.02 0.34 -0.75 4.32 3.86 1xnrS1 LYS 18 HB2 0.01 0.15 0.29 -0.04 1.87 2.27 1xnrS1 LYS 18 HB3 -0.04 -0.04 0.19 -0.04 1.79 1.87 1xnrS1 LYS 18 HG2 -0.04 0.02 0.03 -0.04 1.46 1.43 1xnrS1 LYS 18 HG3 -0.01 -0.03 0.10 -0.04 1.46 1.49 1xnrS1 LYS 18 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.57 1xnrS1 LYS 18 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1xnrS1 LYS 18 HE2 0.09 0.03 -0.01 -0.04 2.99 3.06 1xnrS1 LYS 18 HE3 0.04 -0.01 0.03 -0.04 2.99 3.01 1xnrS1 VAL 19 H -0.08 0.48 -0.74 -0.55 8.24 7.34 1xnrS1 VAL 19 HA -0.23 0.07 0.52 -0.75 4.13 3.74 1xnrS1 VAL 19 HB -0.14 -0.07 -0.05 -0.04 2.12 1.82 1xnrS1 VAL 19 HG13 -0.06 -0.03 -0.02 -0.04 0.97 0.82 1xnrS1 VAL 19 HG23 -0.17 -0.02 -0.19 -0.04 0.95 0.52 1xnrS1 LEU 20 H -0.05 0.30 -0.04 -0.55 8.37 8.04 1xnrS1 LEU 20 HA 0.00 0.07 0.43 -0.75 4.35 4.10 1xnrS1 LEU 20 HB2 -0.01 -0.03 0.05 -0.04 1.64 1.60 1xnrS1 LEU 20 HB3 -0.02 0.00 0.16 -0.04 1.64 1.74 1xnrS1 LEU 20 HG -0.03 0.24 0.45 -0.04 1.64 2.25 1xnrS1 LEU 20 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.80 1xnrS1 LEU 20 HD23 -0.03 -0.00 0.06 -0.04 0.89 0.88 1xnrS1 GLU 21 H -0.03 0.63 -0.09 -0.55 8.60 8.57 1xnrS1 GLU 21 HA -0.01 0.03 0.34 -0.75 4.29 3.89 1xnrS1 GLU 21 HB2 -0.02 0.06 0.01 -0.04 2.09 2.10 1xnrS1 GLU 21 HB3 -0.01 -0.01 -0.03 -0.04 1.99 1.89 1xnrS1 GLU 21 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 1xnrS1 GLU 21 HG3 -0.02 0.12 -0.10 -0.04 2.34 2.30 1xnrS1 LEU 22 H -0.03 0.33 -0.33 -0.55 8.37 7.79 1xnrS1 LEU 22 HA 0.00 -0.01 0.54 -0.75 4.35 4.13 1xnrS1 LEU 22 HB2 -0.06 0.10 0.01 -0.04 1.64 1.65 1xnrS1 LEU 22 HB3 0.00 0.23 0.19 -0.04 1.64 2.01 1xnrS1 LEU 22 HG -0.04 0.03 0.11 -0.04 1.64 1.70 1xnrS1 LEU 22 HD13 -0.07 -0.03 0.08 -0.04 0.93 0.87 1xnrS1 LEU 22 HD23 -0.01 -0.03 0.03 -0.04 0.89 0.83 1xnrS1 ASN 23 H 0.02 0.19 -0.48 -0.55 8.53 7.70 1xnrS1 ASN 23 HA 0.13 0.04 0.40 -0.75 4.76 4.58 1xnrS1 ASN 23 HB2 0.10 0.19 0.12 -0.04 2.88 3.25 1xnrS1 ASN 23 HB3 0.04 0.07 0.16 -0.04 2.79 3.01 1xnrS1 ASN 23 HD21 0.03 -0.07 -0.01 -0.04 7.03 6.93 1xnrS1 ASN 23 HD22 0.03 -0.05 -0.03 -0.04 7.74 7.65 1xnrS1 ALA 24 H 0.01 0.29 -0.35 -0.55 8.40 7.81 1xnrS1 ALA 24 HA 0.01 0.05 0.52 -0.75 4.34 4.16 1xnrS1 ALA 24 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 1xnrS1 LYS 25 H 0.02 0.10 -0.51 -0.55 8.42 7.47 1xnrS1 LYS 25 HA 0.00 0.07 0.59 -0.75 4.32 4.23 1xnrS1 LYS 25 HB2 0.01 0.21 0.21 -0.04 1.87 2.26 1xnrS1 LYS 25 HB3 0.01 -0.28 0.26 -0.04 1.79 1.74 1xnrS1 LYS 25 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 1xnrS1 LYS 25 HG3 0.00 0.22 0.10 -0.04 1.46 1.74 1xnrS1 LYS 25 HD2 0.00 0.03 0.07 -0.04 1.69 1.76 1xnrS1 LYS 25 HD3 0.00 -0.06 0.06 -0.04 1.68 1.64 1xnrS1 LYS 25 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.91 1xnrS1 LYS 25 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.93 1xnrS1 GLY 26 H 0.01 0.01 0.14 -0.55 8.43 8.04 1xnrS1 GLY 26 HA2 0.00 0.13 0.59 -0.51 4.01 4.22 1xnrS1 GLY 26 HA3 0.00 -0.07 0.32 -0.51 4.01 3.75 1xnrS1 GLU 27 H 0.02 0.04 0.04 -0.55 8.60 8.15 1xnrS1 GLU 27 HA 0.05 0.19 0.25 -0.75 4.29 4.02 1xnrS1 GLU 27 HB2 -0.00 -0.05 -0.40 -0.04 2.09 1.60 1xnrS1 GLU 27 HB3 0.01 -0.38 0.25 -0.04 1.99 1.82 1xnrS1 GLU 27 HG2 -0.04 0.23 0.23 -0.04 2.34 2.72 1xnrS1 GLU 27 HG3 -0.04 -0.07 0.06 -0.04 2.34 2.25 1xnrS1 LYS 28 H 0.03 0.33 0.19 -0.55 8.42 8.41 1xnrS1 LYS 28 HA 0.01 0.02 0.39 -0.75 4.32 3.99 1xnrS1 LYS 28 HB2 0.01 0.27 0.10 -0.04 1.87 2.21 1xnrS1 LYS 28 HB3 0.06 -0.05 -0.22 -0.04 1.79 1.54 1xnrS1 LYS 28 HG2 -0.06 0.01 -0.03 -0.04 1.46 1.34 1xnrS1 LYS 28 HG3 -0.02 0.01 -0.12 -0.04 1.46 1.28 1xnrS1 LYS 28 HD2 -0.01 -0.09 0.22 -0.04 1.69 1.76 1xnrS1 LYS 28 HD3 -0.02 0.02 0.14 -0.04 1.68 1.78 1xnrS1 LYS 28 HE2 -0.03 -0.04 0.09 -0.04 2.99 2.97 1xnrS1 LYS 28 HE3 -0.02 0.44 0.14 -0.04 2.99 3.51 1xnrS1 ARG 29 H -0.01 0.29 0.14 -0.55 8.46 8.32 1xnrS1 ARG 29 HA -0.02 0.10 0.81 -0.75 4.34 4.48 1xnrS1 ARG 29 HB2 -0.01 -0.02 0.15 -0.04 1.90 1.99 1xnrS1 ARG 29 HB3 -0.01 -0.00 0.04 -0.04 1.80 1.79 1xnrS1 ARG 29 HG2 -0.01 0.10 -0.01 -0.04 1.67 1.71 1xnrS1 ARG 29 HG3 -0.00 -0.09 -0.41 -0.04 1.67 1.13 1xnrS1 ARG 29 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.13 1xnrS1 ARG 29 HD3 -0.00 -0.00 -0.01 -0.04 3.22 3.17 1xnrS1 LEU 30 H -0.03 0.11 0.12 -0.55 8.37 8.03 1xnrS1 LEU 30 HA -0.04 0.18 0.49 -0.75 4.35 4.23 1xnrS1 LEU 30 HB2 -0.03 0.26 0.05 -0.04 1.64 1.89 1xnrS1 LEU 30 HB3 -0.05 -0.10 0.07 -0.04 1.64 1.52 1xnrS1 LEU 30 HG -0.02 0.01 -0.01 -0.04 1.64 1.58 1xnrS1 LEU 30 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.75 1xnrS1 LEU 30 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 1xnrS1 ILE 31 H -0.05 -0.03 0.15 -0.55 8.25 7.77 1xnrS1 ILE 31 HA -0.03 0.22 0.76 -0.75 4.18 4.37 1xnrS1 ILE 31 HB -0.04 -0.16 0.15 -0.04 1.89 1.80 1xnrS1 ILE 31 HG12 -0.07 0.00 -0.69 -0.04 1.49 0.69 1xnrS1 ILE 31 HG13 -0.13 -0.03 -0.23 -0.04 1.21 0.78 1xnrS1 ILE 31 HG23 -0.03 0.00 -0.14 -0.04 0.93 0.72 1xnrS1 ILE 31 HD13 -0.08 0.12 -0.03 -0.04 0.88 0.85 1xnrS1 LYS 32 H -0.06 0.19 0.02 -0.55 8.42 8.02 1xnrS1 LYS 32 HA -0.43 0.12 0.44 -0.75 4.32 3.69 1xnrS1 LYS 32 HB2 0.09 -0.01 0.17 -0.04 1.87 2.07 1xnrS1 LYS 32 HB3 -0.11 0.01 0.01 -0.04 1.79 1.66 1xnrS1 LYS 32 HG2 -0.12 -0.01 0.07 -0.04 1.46 1.36 1xnrS1 LYS 32 HG3 -0.07 0.02 0.03 -0.04 1.46 1.40 1xnrS1 LYS 32 HD2 -1.06 0.00 -0.01 -0.04 1.69 0.59 1xnrS1 LYS 32 HD3 -0.57 0.01 0.01 -0.04 1.68 1.08 1xnrS1 LYS 32 HE2 -0.11 0.00 -0.00 -0.04 2.99 2.84 1xnrS1 LYS 32 HE3 -0.09 0.01 0.00 -0.04 2.99 2.86 1xnrS1 THR 33 H -0.14 0.51 0.38 -0.55 8.28 8.48 1xnrS1 THR 33 HA 0.50 0.18 0.97 -0.75 4.39 5.28 1xnrS1 THR 33 HB 0.13 0.08 -0.11 -0.04 4.32 4.38 1xnrS1 THR 33 HG23 0.03 0.10 -0.09 -0.04 1.22 1.22 1xnrS1 TRP 34 H 0.70 0.19 0.11 -0.55 7.97 8.43 1xnrS1 TRP 34 HA 0.16 0.17 0.84 -0.75 4.62 5.03 1xnrS1 TRP 34 HB2 0.03 0.00 0.08 -0.04 3.23 3.30 1xnrS1 TRP 34 HB3 0.05 0.02 0.21 -0.04 3.23 3.48 1xnrS1 TRP 34 HD1 -0.12 0.01 0.00 -0.04 7.22 7.07 1xnrS1 TRP 34 HE1 -0.90 0.04 -0.08 -0.04 10.20 9.22 1xnrS1 TRP 34 HE3 0.05 -0.14 -0.16 -0.04 7.59 7.30 1xnrS1 TRP 34 HZ2 -0.05 0.03 -0.10 -0.04 7.44 7.29 1xnrS1 TRP 34 HZ3 -0.04 0.22 -0.30 -0.04 7.13 6.97 1xnrS1 TRP 34 HH2 -0.04 0.02 -0.09 -0.04 7.19 7.04 1xnrS1 SER 35 H 0.27 0.15 -0.23 -0.55 8.46 8.11 1xnrS1 SER 35 HA 0.24 0.28 1.15 -0.75 4.49 5.40 1xnrS1 SER 35 HB2 0.44 0.03 0.02 -0.04 3.95 4.40 1xnrS1 SER 35 HB3 0.16 0.07 0.19 -0.04 3.93 4.31 1xnrS1 ARG 36 H 0.15 0.37 -0.10 -0.55 8.46 8.33 1xnrS1 ARG 36 HA 0.10 0.05 0.51 -0.75 4.34 4.25 1xnrS1 ARG 36 HB2 0.08 -0.09 0.14 -0.04 1.90 1.99 1xnrS1 ARG 36 HB3 0.08 0.12 0.05 -0.04 1.80 2.01 1xnrS1 ARG 36 HG2 0.12 0.01 0.04 -0.04 1.67 1.80 1xnrS1 ARG 36 HG3 0.09 -0.00 -0.04 -0.04 1.67 1.68 1xnrS1 ARG 36 HD2 0.06 0.02 0.01 -0.04 3.22 3.27 1xnrS1 ARG 36 HD3 0.05 -0.01 0.01 -0.04 3.22 3.23 1xnrS1 ARG 37 H 0.14 -0.00 -0.26 -0.55 8.46 7.79 1xnrS1 ARG 37 HA 0.05 0.11 0.35 -0.75 4.34 4.10 1xnrS1 ARG 37 HB2 0.19 -0.09 -0.01 -0.04 1.90 1.95 1xnrS1 ARG 37 HB3 0.00 0.05 0.04 -0.04 1.80 1.86 1xnrS1 ARG 37 HG2 0.12 -0.07 0.11 -0.04 1.67 1.78 1xnrS1 ARG 37 HG3 0.10 0.03 0.05 -0.04 1.67 1.80 1xnrS1 ARG 37 HD2 -0.01 0.03 0.03 -0.04 3.22 3.23 1xnrS1 ARG 37 HD3 0.03 0.02 0.00 -0.04 3.22 3.23 1xnrS1 SER 38 H 0.16 0.18 -0.65 -0.55 8.46 7.61 1xnrS1 SER 38 HA 0.36 0.01 0.37 -0.75 4.49 4.48 1xnrS1 SER 38 HB2 0.09 0.13 0.11 -0.04 3.95 4.23 1xnrS1 SER 38 HB3 0.06 0.17 0.19 -0.04 3.93 4.31 1xnrS1 THR 39 H 0.14 0.22 0.41 -0.55 8.28 8.51 1xnrS1 THR 39 HA 0.11 0.18 0.65 -0.75 4.39 4.57 1xnrS1 THR 39 HB 0.08 -0.04 0.09 -0.04 4.32 4.41 1xnrS1 THR 39 HG23 0.06 0.05 -0.00 -0.04 1.22 1.28 1xnrS1 ILE 40 H 0.05 0.23 0.01 -0.55 8.25 8.00 1xnrS1 ILE 40 HA 0.00 0.13 0.95 -0.75 4.18 4.51 1xnrS1 ILE 40 HB 0.01 -0.15 0.25 -0.04 1.89 1.96 1xnrS1 ILE 40 HG12 -0.05 -0.07 -0.11 -0.04 1.49 1.23 1xnrS1 ILE 40 HG13 0.01 0.05 -0.21 -0.04 1.21 1.01 1xnrS1 ILE 40 HG23 -0.02 0.00 -0.24 -0.04 0.93 0.63 1xnrS1 ILE 40 HD13 -0.21 0.00 -0.09 -0.04 0.88 0.54 1xnrS1 VAL 41 H -0.00 0.19 0.13 -0.55 8.24 8.01 1xnrS1 VAL 41 HA -0.00 0.28 0.89 -0.75 4.13 4.54 1xnrS1 VAL 41 HB -0.00 0.02 0.02 -0.04 2.12 2.11 1xnrS1 VAL 41 HG13 -0.01 0.02 -0.20 -0.04 0.97 0.74 1xnrS1 VAL 41 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.86 1xnrS1 PRO 42 HA 0.00 0.05 0.33 -0.51 4.44 4.31 1xnrS1 PRO 42 HB2 0.00 0.04 0.02 -0.04 2.28 2.29 1xnrS1 PRO 42 HB3 -0.00 0.07 0.08 -0.04 2.02 2.12 1xnrS1 PRO 42 HG2 -0.00 0.07 0.07 -0.04 2.03 2.13 1xnrS1 PRO 42 HG3 -0.00 0.08 0.09 -0.04 2.03 2.16 1xnrS1 PRO 42 HD2 -0.00 0.10 0.16 -0.04 3.68 3.90 1xnrS1 PRO 42 HD3 -0.00 0.21 0.24 -0.04 3.65 4.06 1xnrS1 GLU 43 H 0.01 0.03 -0.55 -0.55 8.60 7.54 1xnrS1 GLU 43 HA 0.02 0.16 0.45 -0.75 4.29 4.17 1xnrS1 GLU 43 HB2 0.05 0.06 0.02 -0.04 2.09 2.18 1xnrS1 GLU 43 HB3 0.02 0.03 0.03 -0.04 1.99 2.02 1xnrS1 GLU 43 HG2 0.01 -0.03 -0.15 -0.04 2.34 2.12 1xnrS1 GLU 43 HG3 0.00 0.03 -0.07 -0.04 2.34 2.26 1xnrS1 MET 44 H 0.04 0.52 -0.30 -0.55 8.47 8.18 1xnrS1 MET 44 HA 0.31 0.15 0.70 -0.75 4.52 4.92 1xnrS1 MET 44 HB2 0.02 0.00 -0.06 -0.04 2.15 2.07 1xnrS1 MET 44 HB3 0.04 -0.07 -0.03 -0.04 2.03 1.93 1xnrS1 MET 44 HG2 0.01 0.03 -0.12 -0.04 2.63 2.50 1xnrS1 MET 44 HG3 0.01 0.16 0.10 -0.04 2.56 2.79 1xnrS1 MET 44 HE3 -0.04 -0.00 -0.07 -0.04 2.10 1.95 1xnrS1 VAL 45 H 0.01 0.11 -0.20 -0.55 8.24 7.61 1xnrS1 VAL 45 HA 0.02 0.05 -0.01 -0.75 4.13 3.43 1xnrS1 VAL 45 HB -0.02 0.10 -0.03 -0.04 2.12 2.13 1xnrS1 VAL 45 HG13 0.04 -0.03 0.00 -0.04 0.97 0.95 1xnrS1 VAL 45 HG23 0.01 -0.00 -0.11 -0.04 0.95 0.80 1xnrS1 GLY 46 H 0.08 0.28 0.13 -0.55 8.43 8.37 1xnrS1 GLY 46 HA2 -0.04 -0.06 0.42 -0.51 4.01 3.82 1xnrS1 GLY 46 HA3 -0.17 0.09 0.52 -0.51 4.01 3.94 1xnrS1 HIS 47 H -0.24 0.67 -0.69 -0.55 8.41 7.60 1xnrS1 HIS 47 HA -0.15 0.01 0.27 -0.75 4.63 4.01 1xnrS1 HIS 47 HB2 -0.08 0.20 0.05 -0.04 3.26 3.39 1xnrS1 HIS 47 HB3 -0.09 -0.23 -0.03 -0.04 3.20 2.81 1xnrS1 HIS 47 HD2 -0.07 -0.10 -0.12 -0.04 6.97 6.64 1xnrS1 HIS 47 HE1 -0.03 0.03 0.01 -0.04 7.75 7.71 1xnrS1 THR 48 H 0.00 0.13 -0.05 -0.55 8.28 7.81 1xnrS1 THR 48 HA -0.11 0.35 0.92 -0.75 4.39 4.79 1xnrS1 THR 48 HB -0.06 -0.27 0.20 -0.04 4.32 4.14 1xnrS1 THR 48 HG23 -0.03 -0.02 -0.20 -0.04 1.22 0.94 1xnrS1 ILE 49 H -0.03 0.34 0.08 -0.55 8.25 8.09 1xnrS1 ILE 49 HA -0.04 0.05 0.79 -0.75 4.18 4.23 1xnrS1 ILE 49 HB -0.03 -0.01 0.11 -0.04 1.89 1.92 1xnrS1 ILE 49 HG12 -0.07 0.04 -0.14 -0.04 1.49 1.28 1xnrS1 ILE 49 HG13 -0.02 -0.03 -0.16 -0.04 1.21 0.95 1xnrS1 ILE 49 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.71 1xnrS1 ILE 49 HD13 -0.04 0.00 -0.08 -0.04 0.88 0.72 1xnrS1 ALA 50 H -0.03 -0.00 0.09 -0.55 8.40 7.90 1xnrS1 ALA 50 HA 0.02 0.34 0.85 -0.75 4.34 4.79 1xnrS1 ALA 50 HB3 -0.02 -0.01 -0.21 -0.04 1.41 1.14 1xnrS1 VAL 51 H 0.03 0.39 0.23 -0.55 8.24 8.33 1xnrS1 VAL 51 HA 0.02 0.10 0.58 -0.75 4.13 4.07 1xnrS1 VAL 51 HB 0.04 0.04 -0.09 -0.04 2.12 2.07 1xnrS1 VAL 51 HG13 0.05 0.00 -0.10 -0.04 0.97 0.89 1xnrS1 VAL 51 HG23 0.04 0.02 -0.09 -0.04 0.95 0.88 1xnrS1 TYR 52 H -0.04 0.15 0.30 -0.55 8.29 8.15 1xnrS1 TYR 52 HA -0.47 0.51 0.96 -0.75 4.56 4.80 1xnrS1 TYR 52 HB2 -1.10 0.12 0.13 -0.04 3.06 2.17 1xnrS1 TYR 52 HB3 -0.41 -0.08 0.16 -0.04 2.98 2.61 1xnrS1 TYR 52 HD2 -0.62 0.08 -0.21 -0.04 7.15 6.36 1xnrS1 TYR 52 HE2 -0.04 0.12 -0.29 -0.04 6.85 6.60 1xnrS1 ASN 53 H -0.57 0.24 0.30 -0.55 8.53 7.96 1xnrS1 ASN 53 HA -0.14 0.24 0.83 -0.75 4.76 4.94 1xnrS1 ASN 53 HB2 -0.14 0.09 0.06 -0.04 2.88 2.86 1xnrS1 ASN 53 HB3 -0.11 0.07 -0.24 -0.04 2.79 2.47 1xnrS1 ASN 53 HD21 -0.12 -0.09 -0.10 -0.04 7.03 6.68 1xnrS1 ASN 53 HD22 -0.09 0.08 -0.13 -0.04 7.74 7.56 1xnrS1 GLY 54 H -1.29 0.06 -0.03 -0.55 8.43 6.62 1xnrS1 GLY 54 HA2 -0.23 0.01 0.30 -0.51 4.01 3.58 1xnrS1 GLY 54 HA3 -0.21 0.25 0.83 -0.51 4.01 4.38 1xnrS1 LYS 55 H -0.79 -0.18 -0.05 -0.55 8.42 6.85 1xnrS1 LYS 55 HA -0.14 0.21 0.83 -0.75 4.32 4.47 1xnrS1 LYS 55 HB2 -0.12 0.09 -0.16 -0.04 1.87 1.63 1xnrS1 LYS 55 HB3 -0.17 0.00 -0.02 -0.04 1.79 1.56 1xnrS1 LYS 55 HG2 -0.06 -0.02 -0.26 -0.04 1.46 1.08 1xnrS1 LYS 55 HG3 -0.03 -0.00 0.05 -0.04 1.46 1.44 1xnrS1 LYS 55 HD2 -0.04 0.02 -0.03 -0.04 1.69 1.60 1xnrS1 LYS 55 HD3 -0.05 0.03 -0.06 -0.04 1.68 1.55 1xnrS1 LYS 55 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.87 1xnrS1 LYS 55 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1xnrS1 GLN 56 H -0.41 -0.02 0.18 -0.55 8.47 7.67 1xnrS1 GLN 56 HA 0.00 0.27 0.88 -0.75 4.36 4.76 1xnrS1 GLN 56 HB2 -0.08 0.03 -0.05 -0.04 2.15 2.00 1xnrS1 GLN 56 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 1xnrS1 GLN 56 HG2 -0.06 -0.09 -0.38 -0.04 2.40 1.82 1xnrS1 GLN 56 HG3 -0.02 0.05 -0.09 -0.04 2.39 2.28 1xnrS1 GLN 56 HE21 0.05 0.01 0.02 -0.04 6.97 7.01 1xnrS1 GLN 56 HE22 0.03 -0.02 0.02 -0.04 7.69 7.68 1xnrS1 HIS 57 H 0.07 0.21 0.05 -0.55 8.41 8.19 1xnrS1 HIS 57 HA -0.05 0.29 0.73 -0.75 4.63 4.85 1xnrS1 HIS 57 HB2 -0.03 -0.03 0.11 -0.04 3.26 3.27 1xnrS1 HIS 57 HB3 -0.08 0.01 -0.09 -0.04 3.20 3.00 1xnrS1 HIS 57 HD2 -0.03 0.02 -0.09 -0.04 6.97 6.82 1xnrS1 HIS 57 HE1 -2.84 -0.04 -0.23 -0.04 7.75 4.60 1xnrS1 VAL 58 H -0.02 0.63 0.13 -0.55 8.24 8.43 1xnrS1 VAL 58 HA 0.02 0.09 0.45 -0.75 4.13 3.93 1xnrS1 VAL 58 HB 0.02 -0.07 0.08 -0.04 2.12 2.11 1xnrS1 VAL 58 HG13 0.04 0.04 -0.12 -0.04 0.97 0.88 1xnrS1 VAL 58 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.80 1xnrS1 PRO 59 HA 0.02 -0.06 0.43 -0.51 4.44 4.32 1xnrS1 PRO 59 HB2 0.03 0.02 -0.01 -0.04 2.28 2.28 1xnrS1 PRO 59 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 1xnrS1 PRO 59 HG2 0.04 0.03 0.18 -0.04 2.03 2.23 1xnrS1 PRO 59 HG3 0.03 0.02 0.10 -0.04 2.03 2.14 1xnrS1 PRO 59 HD2 0.03 0.05 0.25 -0.04 3.68 3.96 1xnrS1 PRO 59 HD3 0.03 0.32 0.30 -0.04 3.65 4.27 1xnrS1 VAL 60 H 0.02 0.38 0.00 -0.55 8.24 8.10 1xnrS1 VAL 60 HA 0.08 0.18 0.84 -0.75 4.13 4.47 1xnrS1 VAL 60 HB -0.01 0.16 0.21 -0.04 2.12 2.44 1xnrS1 VAL 60 HG13 -0.10 -0.03 -0.22 -0.04 0.97 0.59 1xnrS1 VAL 60 HG23 0.08 0.04 -0.12 -0.04 0.95 0.90 1xnrS1 TYR 61 H 0.16 0.21 0.04 -0.55 8.29 8.16 1xnrS1 TYR 61 HA -0.00 0.26 0.84 -0.75 4.56 4.90 1xnrS1 TYR 61 HB2 0.01 -0.02 0.03 -0.04 3.06 3.04 1xnrS1 TYR 61 HB3 0.01 -0.05 0.19 -0.04 2.98 3.09 1xnrS1 TYR 61 HD2 -0.00 0.02 -0.37 -0.04 7.15 6.75 1xnrS1 TYR 61 HE2 -0.01 -0.09 0.03 -0.04 6.85 6.74 1xnrS1 ILE 62 H 0.02 0.21 -0.15 -0.55 8.25 7.78 1xnrS1 ILE 62 HA -0.05 -0.01 0.26 -0.75 4.18 3.63 1xnrS1 ILE 62 HB -0.07 -0.02 -0.10 -0.04 1.89 1.67 1xnrS1 ILE 62 HG12 -0.01 -0.08 -0.35 -0.04 1.49 1.00 1xnrS1 ILE 62 HG13 0.01 -0.08 -0.65 -0.04 1.21 0.45 1xnrS1 ILE 62 HG23 0.01 -0.01 -0.27 -0.04 0.93 0.62 1xnrS1 ILE 62 HD13 -0.08 -0.08 -0.15 -0.04 0.88 0.53 1xnrS1 THR 63 H 0.01 0.17 0.12 -0.55 8.28 8.03 1xnrS1 THR 63 HA 0.09 0.20 0.91 -0.75 4.39 4.83 1xnrS1 THR 63 HB 0.04 -0.13 0.03 -0.04 4.32 4.22 1xnrS1 THR 63 HG23 0.01 -0.04 0.10 -0.04 1.22 1.25 1xnrS1 GLU 64 H 0.03 0.21 0.14 -0.55 8.60 8.44 1xnrS1 GLU 64 HA 0.02 0.08 0.32 -0.75 4.29 3.95 1xnrS1 GLU 64 HB2 0.01 0.03 0.14 -0.04 2.09 2.24 1xnrS1 GLU 64 HB3 0.01 -0.01 0.09 -0.04 1.99 2.05 1xnrS1 GLU 64 HG2 0.01 0.02 0.01 -0.04 2.34 2.33 1xnrS1 GLU 64 HG3 0.01 0.04 -0.07 -0.04 2.34 2.28 1xnrS1 ASN 65 H 0.03 0.02 -0.26 -0.55 8.53 7.77 1xnrS1 ASN 65 HA 0.04 0.10 0.38 -0.75 4.76 4.53 1xnrS1 ASN 65 HB2 0.07 -0.00 -0.00 -0.04 2.88 2.90 1xnrS1 ASN 65 HB3 0.06 0.05 0.04 -0.04 2.79 2.90 1xnrS1 ASN 65 HD21 0.01 0.02 0.01 -0.04 7.03 7.04 1xnrS1 ASN 65 HD22 0.02 0.05 -0.01 -0.04 7.74 7.77 1xnrS1 MET 66 H 0.08 0.08 -0.32 -0.55 8.47 7.75 1xnrS1 MET 66 HA 0.33 0.20 0.66 -0.75 4.52 4.96 1xnrS1 MET 66 HB2 0.13 0.01 0.14 -0.04 2.15 2.39 1xnrS1 MET 66 HB3 0.34 0.02 0.01 -0.04 2.03 2.35 1xnrS1 MET 66 HG2 0.04 -0.05 0.11 -0.04 2.63 2.69 1xnrS1 MET 66 HG3 -0.10 0.02 0.02 -0.04 2.56 2.46 1xnrS1 MET 66 HE3 0.12 0.03 -0.01 -0.04 2.10 2.20 1xnrS1 VAL 67 H 0.03 0.42 -0.55 -0.55 8.24 7.59 1xnrS1 VAL 67 HA -0.00 0.03 0.71 -0.75 4.13 4.12 1xnrS1 VAL 67 HB -0.01 0.16 0.13 -0.04 2.12 2.36 1xnrS1 VAL 67 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.72 1xnrS1 VAL 67 HG23 0.00 0.00 -0.19 -0.04 0.95 0.73 1xnrS1 GLY 68 H -0.00 0.17 0.21 -0.55 8.43 8.26 1xnrS1 GLY 68 HA2 -0.02 -0.01 0.41 -0.51 4.01 3.88 1xnrS1 GLY 68 HA3 -0.11 0.22 0.88 -0.51 4.01 4.50 1xnrS1 HIS 69 H 0.02 0.16 -0.33 -0.55 8.41 7.72 1xnrS1 HIS 69 HA 0.11 0.10 0.57 -0.75 4.63 4.65 1xnrS1 HIS 69 HB2 0.36 0.06 -0.03 -0.04 3.26 3.62 1xnrS1 HIS 69 HB3 0.36 0.05 0.03 -0.04 3.20 3.60 1xnrS1 HIS 69 HD2 0.27 -0.05 -0.05 -0.04 6.97 7.09 1xnrS1 HIS 69 HE1 0.04 0.00 -0.02 -0.04 7.75 7.72 1xnrS1 LYS 70 H 0.23 0.08 0.18 -0.55 8.42 8.37 1xnrS1 LYS 70 HA 0.14 0.30 0.67 -0.75 4.32 4.67 1xnrS1 LYS 70 HB2 0.13 -0.17 0.08 -0.04 1.87 1.86 1xnrS1 LYS 70 HB3 0.11 0.26 0.20 -0.04 1.79 2.32 1xnrS1 LYS 70 HG2 0.11 -0.06 0.11 -0.04 1.46 1.58 1xnrS1 LYS 70 HG3 0.07 -0.01 0.04 -0.04 1.46 1.51 1xnrS1 LYS 70 HD2 0.11 0.42 -0.10 -0.04 1.69 2.08 1xnrS1 LYS 70 HD3 0.11 -0.06 -0.06 -0.04 1.68 1.63 1xnrS1 LYS 70 HE2 0.08 -0.05 -0.06 -0.04 2.99 2.92 1xnrS1 LYS 70 HE3 0.05 -0.05 -0.00 -0.04 2.99 2.95 1xnrS1 LEU 71 H 0.11 0.34 0.15 -0.55 8.37 8.42 1xnrS1 LEU 71 HA 0.11 0.16 0.40 -0.75 4.35 4.26 1xnrS1 LEU 71 HB2 0.08 -0.04 0.10 -0.04 1.64 1.74 1xnrS1 LEU 71 HB3 0.06 -0.00 -0.04 -0.04 1.64 1.62 1xnrS1 LEU 71 HG -0.05 0.04 -0.08 -0.04 1.64 1.51 1xnrS1 LEU 71 HD13 0.04 0.02 -0.14 -0.04 0.93 0.80 1xnrS1 LEU 71 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.75 1xnrS1 GLY 72 H 0.12 0.29 -0.00 -0.55 8.43 8.29 1xnrS1 GLY 72 HA2 0.08 0.09 0.38 -0.51 4.01 4.06 1xnrS1 GLY 72 HA3 0.07 0.06 0.29 -0.51 4.01 3.92 1xnrS1 GLU 73 H 0.21 0.25 -0.84 -0.55 8.60 7.68 1xnrS1 GLU 73 HA -0.08 0.07 0.40 -0.75 4.29 3.93 1xnrS1 GLU 73 HB2 0.02 0.18 -0.03 -0.04 2.09 2.21 1xnrS1 GLU 73 HB3 -0.33 -0.01 0.10 -0.04 1.99 1.71 1xnrS1 GLU 73 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.25 1xnrS1 GLU 73 HG3 0.11 -0.07 -0.01 -0.04 2.34 2.33 1xnrS1 PHE 74 H 0.29 0.57 -0.43 -0.55 8.34 8.21 1xnrS1 PHE 74 HA -0.01 0.19 0.87 -0.75 4.62 4.92 1xnrS1 PHE 74 HB2 0.02 0.05 0.01 -0.04 3.15 3.19 1xnrS1 PHE 74 HB3 0.02 -0.05 0.08 -0.04 3.06 3.06 1xnrS1 PHE 74 HD2 0.02 -0.00 -0.09 -0.04 7.28 7.17 1xnrS1 PHE 74 HE2 0.05 -0.01 -0.10 -0.04 7.38 7.28 1xnrS1 PHE 74 HZ 0.10 -0.04 -0.04 -0.04 7.32 7.29 1xnrS1 ALA 75 H 0.09 0.19 -0.22 -0.55 8.40 7.91 1xnrS1 ALA 75 HA 0.03 0.20 0.77 -0.75 4.34 4.59 1xnrS1 ALA 75 HB3 0.02 -0.03 -0.10 -0.04 1.41 1.26 1xnrS1 PRO 76 HA -0.03 -0.05 0.42 -0.51 4.44 4.28 1xnrS1 PRO 76 HB2 -0.02 0.10 0.01 -0.04 2.28 2.33 1xnrS1 PRO 76 HB3 -0.03 0.01 0.04 -0.04 2.02 2.00 1xnrS1 PRO 76 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 1xnrS1 PRO 76 HG3 -0.01 0.04 0.03 -0.04 2.03 2.04 1xnrS1 PRO 76 HD2 0.01 0.12 0.14 -0.04 3.68 3.90 1xnrS1 PRO 76 HD3 -0.01 0.17 -0.22 -0.04 3.65 3.55 1xnrS1 THR 77 H -0.03 0.07 0.27 -0.55 8.28 8.04 1xnrS1 THR 77 HA -0.07 0.11 0.59 -0.75 4.39 4.25 1xnrS1 THR 77 HB -0.05 0.11 0.17 -0.04 4.32 4.50 1xnrS1 THR 77 HG23 -0.03 -0.01 0.17 -0.04 1.22 1.31 1xnrS1 ARG 78 H -0.02 -0.02 -0.00 -0.55 8.46 7.86 1xnrS1 ARG 78 HA -0.02 0.22 0.73 -0.75 4.34 4.52 1xnrS1 ARG 78 HB2 -0.00 -0.01 -0.02 -0.04 1.90 1.82 1xnrS1 ARG 78 HB3 0.00 -0.07 0.06 -0.04 1.80 1.76 1xnrS1 ARG 78 HG2 -0.02 0.06 -0.06 -0.04 1.67 1.61 1xnrS1 ARG 78 HG3 -0.02 -0.06 0.01 -0.04 1.67 1.56 1xnrS1 ARG 78 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.12 1xnrS1 ARG 78 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 1xnrS1 THR 79 H 0.02 0.14 0.03 -0.55 8.28 7.92 1xnrS1 THR 79 HA 0.02 0.21 0.83 -0.75 4.39 4.71 1xnrS1 THR 79 HB 0.01 -0.05 0.14 -0.04 4.32 4.38 1xnrS1 THR 79 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 1xnrS1 TYR 80 H 0.12 0.23 0.04 -0.55 8.29 8.12 1xnrS1 TYR 80 HA -0.01 0.15 0.90 -0.75 4.56 4.83 1xnrS1 TYR 80 HB2 -0.02 -0.02 -0.03 -0.04 3.06 2.95 1xnrS1 TYR 80 HB3 -0.02 0.04 0.04 -0.04 2.98 3.00 1xnrS1 TYR 80 HD2 -0.01 0.02 -0.00 -0.04 7.15 7.11 1xnrS1 TYR 80 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 1xnrS1 ARG 81 H -0.44 0.13 0.06 -0.55 8.46 7.65 1xnrS1 ARG 81 HA -0.34 0.05 0.18 -0.75 4.34 3.47 1xnrS1 ARG 81 HB2 -1.09 -0.03 -0.08 -0.04 1.90 0.66 1xnrS1 ARG 81 HB3 -0.43 0.16 -0.09 -0.04 1.80 1.40 1xnrS1 ARG 81 HG2 -0.18 0.02 0.05 -0.04 1.67 1.52 1xnrS1 ARG 81 HG3 -0.25 -0.01 0.03 -0.04 1.67 1.40 1xnrS1 ARG 81 HD2 -0.12 -0.00 0.00 -0.04 3.22 3.06 1xnrS1 ARG 81 HD3 -0.20 -0.02 -0.02 -0.04 3.22 2.95