============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 5 1.040 5.883 -5.180 4.561 -99.200 -91.000 TRP6 5 1.020 6.795 -3.273 3.536 -99.200 -91.000 PHE 6 1.000 0.224 -6.081 -3.043 -99.200 -91.000 TYR 13 0.840 -3.233 -1.293 -8.657 -99.200 -91.000 TRP 20 1.040 5.108 1.849 -1.625 -99.200 -91.000 TRP6 20 1.020 5.374 1.409 0.666 -99.200 -91.000 TYR 31 0.840 -4.205 6.930 5.792 -99.200 -91.000 PHE 38 1.000 0.870 -1.108 1.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nsvA11 ASN 1 HA -0.39 0.01 0.21 -0.75 4.76 3.84 2nsvA11 ASN 1 HB2 -0.39 0.01 0.06 -0.04 2.88 2.52 2nsvA11 ASN 1 HB3 -0.60 -0.00 -0.10 -0.04 2.79 2.04 2nsvA11 ASN 1 HD21 0.05 0.00 -0.07 -0.04 7.03 6.97 2nsvA11 ASN 1 HD22 0.04 0.03 -0.03 -0.04 7.74 7.74 2nsvA11 PRO 2 HA -1.69 -0.00 0.47 -0.51 4.44 2.71 2nsvA11 PRO 2 HB2 0.21 0.04 -0.02 -0.04 2.28 2.47 2nsvA11 PRO 2 HB3 0.45 0.01 0.06 -0.04 2.02 2.50 2nsvA11 PRO 2 HG2 -0.17 -0.14 -0.35 -0.04 2.03 1.33 2nsvA11 PRO 2 HG3 -0.21 0.09 -0.04 -0.04 2.03 1.84 2nsvA11 PRO 2 HD2 -0.36 0.17 0.09 -0.04 3.68 3.54 2nsvA11 PRO 2 HD3 -0.53 0.12 0.11 -0.04 3.65 3.31 2nsvA11 GLU 3 H -0.47 0.21 -0.64 -0.55 8.60 7.16 2nsvA11 GLU 3 HA -0.05 0.08 0.37 -0.75 4.29 3.93 2nsvA11 GLU 3 HB2 -0.09 0.02 0.04 -0.04 2.09 2.02 2nsvA11 GLU 3 HB3 -0.15 -0.02 0.06 -0.04 1.99 1.83 2nsvA11 GLU 3 HG2 -0.35 -0.05 -0.08 -0.04 2.34 1.82 2nsvA11 GLU 3 HG3 -0.16 0.02 -0.16 -0.04 2.34 1.99 2nsvA11 ASP 4 H -0.66 0.22 -0.30 -0.55 8.40 7.11 2nsvA11 ASP 4 HA -0.04 0.14 0.58 -0.75 4.63 4.56 2nsvA11 ASP 4 HB2 -0.06 -0.05 -0.03 -0.04 2.71 2.53 2nsvA11 ASP 4 HB3 0.09 -0.02 0.12 -0.04 2.70 2.85 2nsvA11 TRP 5 H -0.37 0.18 -0.53 -0.55 7.97 6.71 2nsvA11 TRP 5 HA 0.15 0.15 0.87 -0.75 4.62 5.03 2nsvA11 TRP 5 HB2 0.32 0.05 0.27 -0.04 3.23 3.83 2nsvA11 TRP 5 HB3 0.17 -0.35 0.25 -0.04 3.23 3.26 2nsvA11 TRP 5 HD1 0.06 0.18 -0.44 -0.04 7.22 6.99 2nsvA11 TRP 5 HE1 0.02 0.06 -0.04 -0.04 10.20 10.20 2nsvA11 TRP 5 HE3 0.16 0.01 0.05 -0.04 7.59 7.77 2nsvA11 TRP 5 HZ2 -0.04 0.02 -0.07 -0.04 7.44 7.31 2nsvA11 TRP 5 HZ3 -0.31 0.07 -0.14 -0.04 7.13 6.71 2nsvA11 TRP 5 HH2 -0.22 0.05 -0.15 -0.04 7.19 6.82 2nsvA11 PHE 6 H 0.86 -0.25 0.20 -0.55 8.34 8.59 2nsvA11 PHE 6 HA 0.31 0.24 0.44 -0.75 4.62 4.86 2nsvA11 PHE 6 HB2 0.56 -0.06 0.06 -0.04 3.15 3.67 2nsvA11 PHE 6 HB3 0.24 0.41 -0.25 -0.04 3.06 3.42 2nsvA11 PHE 6 HD2 -0.09 0.21 -0.03 -0.04 7.28 7.33 2nsvA11 PHE 6 HE2 0.00 0.08 -0.33 -0.04 7.38 7.09 2nsvA11 PHE 6 HZ 0.07 -0.19 -1.01 -0.04 7.32 6.15 2nsvA11 THR 7 H -0.19 0.16 -0.37 -0.55 8.28 7.33 2nsvA11 THR 7 HA -0.30 0.31 0.85 -0.75 4.39 4.50 2nsvA11 THR 7 HB -0.11 -0.03 -0.04 -0.04 4.32 4.10 2nsvA11 THR 7 HG23 0.02 0.02 -0.34 -0.04 1.22 0.87 2nsvA11 PRO 8 HA -0.33 0.26 0.50 -0.51 4.44 4.36 2nsvA11 PRO 8 HB2 -0.03 -0.04 0.18 -0.04 2.28 2.35 2nsvA11 PRO 8 HB3 0.03 -0.02 0.03 -0.04 2.02 2.01 2nsvA11 PRO 8 HG2 -0.09 -0.02 0.04 -0.04 2.03 1.91 2nsvA11 PRO 8 HG3 -0.04 0.09 0.02 -0.04 2.03 2.06 2nsvA11 PRO 8 HD2 -0.27 0.03 0.18 -0.04 3.68 3.59 2nsvA11 PRO 8 HD3 -0.75 0.48 -0.03 -0.04 3.65 3.30 2nsvA11 ASP 9 H -0.18 -0.02 -0.62 -0.55 8.40 7.03 2nsvA11 ASP 9 HA -0.05 0.18 0.64 -0.75 4.63 4.65 2nsvA11 ASP 9 HB2 -0.07 -0.02 -0.05 -0.04 2.71 2.53 2nsvA11 ASP 9 HB3 -0.04 0.01 0.04 -0.04 2.70 2.67 2nsvA11 THR 10 H -0.12 0.29 -0.32 -0.55 8.28 7.59 2nsvA11 THR 10 HA -0.04 0.17 0.76 -0.75 4.39 4.52 2nsvA11 THR 10 HB -0.04 -0.02 -0.11 -0.04 4.32 4.11 2nsvA11 THR 10 HG23 -0.06 -0.01 -0.04 -0.04 1.22 1.06 2nsvA11 CYS 11 H -0.04 0.34 -0.22 -0.55 8.50 8.03 2nsvA11 CYS 11 HA 0.02 0.17 0.77 -0.75 4.58 4.78 2nsvA11 CYS 11 HB2 -0.06 0.16 -0.09 -0.04 2.97 2.93 2nsvA11 CYS 11 HB3 0.11 0.04 0.05 -0.04 2.97 3.13 2nsvA11 ALA 12 H 0.11 0.18 0.13 -0.55 8.40 8.28 2nsvA11 ALA 12 HA -0.01 0.11 0.40 -0.75 4.34 4.08 2nsvA11 ALA 12 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 2nsvA11 TYR 13 H 0.31 0.01 -0.55 -0.55 8.29 7.51 2nsvA11 TYR 13 HA 0.07 0.15 0.87 -0.75 4.56 4.89 2nsvA11 TYR 13 HB2 0.16 0.04 -0.02 -0.04 3.06 3.21 2nsvA11 TYR 13 HB3 0.12 -0.06 -0.02 -0.04 2.98 2.97 2nsvA11 TYR 13 HD2 0.02 -0.11 -0.11 -0.04 7.15 6.91 2nsvA11 TYR 13 HE2 0.01 0.01 -0.10 -0.04 6.85 6.73 2nsvA11 GLY 14 H 0.20 -0.01 0.18 -0.55 8.43 8.25 2nsvA11 GLY 14 HA2 0.19 0.29 0.86 -0.51 4.01 4.83 2nsvA11 GLY 14 HA3 0.14 0.02 0.30 -0.51 4.01 3.96 2nsvA11 ASP 15 H 0.23 -0.05 0.12 -0.55 8.40 8.15 2nsvA11 ASP 15 HA 0.12 0.25 0.71 -0.75 4.63 4.95 2nsvA11 ASP 15 HB2 0.00 -0.17 0.04 -0.04 2.71 2.54 2nsvA11 ASP 15 HB3 -0.02 -0.03 0.13 -0.04 2.70 2.75 2nsvA11 SER 16 H -0.18 0.18 0.16 -0.55 8.46 8.07 2nsvA11 SER 16 HA -2.61 0.23 0.59 -0.75 4.49 1.95 2nsvA11 SER 16 HB2 -0.17 -0.06 -0.21 -0.04 3.95 3.46 2nsvA11 SER 16 HB3 -0.03 0.20 -0.09 -0.04 3.93 3.96 2nsvA11 ASN 17 H -0.18 0.04 0.04 -0.55 8.53 7.88 2nsvA11 ASN 17 HA -0.11 0.19 0.45 -0.75 4.76 4.53 2nsvA11 ASN 17 HB2 -0.10 0.03 0.12 -0.04 2.88 2.89 2nsvA11 ASN 17 HB3 -0.06 -0.06 0.08 -0.04 2.79 2.71 2nsvA11 ASN 17 HD21 -0.07 -0.01 0.02 -0.04 7.03 6.92 2nsvA11 ASN 17 HD22 -0.07 0.05 -0.00 -0.04 7.74 7.67 2nsvA11 THR 18 H -0.07 0.02 -0.12 -0.55 8.28 7.57 2nsvA11 THR 18 HA 0.00 0.15 0.39 -0.75 4.39 4.18 2nsvA11 THR 18 HB 0.03 -0.04 0.08 -0.04 4.32 4.34 2nsvA11 THR 18 HG23 0.20 0.01 -0.14 -0.04 1.22 1.24 2nsvA11 ALA 19 H -0.24 0.13 -0.56 -0.55 8.40 7.18 2nsvA11 ALA 19 HA -0.68 0.03 0.27 -0.75 4.34 3.20 2nsvA11 ALA 19 HB3 -0.39 -0.00 0.04 -0.04 1.41 1.02 2nsvA11 TRP 20 H 0.04 0.49 -0.25 -0.55 7.97 7.70 2nsvA11 TRP 20 HA 0.26 0.02 0.32 -0.75 4.62 4.47 2nsvA11 TRP 20 HB2 0.39 -0.02 0.13 -0.04 3.23 3.69 2nsvA11 TRP 20 HB3 0.04 0.10 0.18 -0.04 3.23 3.51 2nsvA11 TRP 20 HD1 0.05 0.06 -0.53 -0.04 7.22 6.77 2nsvA11 TRP 20 HE1 0.05 0.04 -0.07 -0.04 10.20 10.18 2nsvA11 TRP 20 HE3 0.14 -0.02 0.01 -0.04 7.59 7.69 2nsvA11 TRP 20 HZ2 0.03 0.03 -0.07 -0.04 7.44 7.39 2nsvA11 TRP 20 HZ3 -0.17 -0.15 -0.12 -0.04 7.13 6.65 2nsvA11 TRP 20 HH2 -0.10 0.03 -0.55 -0.04 7.19 6.54 2nsvA11 THR 21 H 0.19 0.47 -0.33 -0.55 8.28 8.06 2nsvA11 THR 21 HA 0.25 0.04 0.37 -0.75 4.39 4.31 2nsvA11 THR 21 HB 0.05 -0.01 0.23 -0.04 4.32 4.55 2nsvA11 THR 21 HG23 0.04 -0.01 -0.14 -0.04 1.22 1.07 2nsvA11 THR 22 H -0.12 0.83 -0.04 -0.55 8.28 8.41 2nsvA11 THR 22 HA -0.04 0.01 0.30 -0.75 4.39 3.90 2nsvA11 THR 22 HB -0.63 0.05 0.07 -0.04 4.32 3.78 2nsvA11 THR 22 HG23 -0.12 -0.03 -0.11 -0.04 1.22 0.93 2nsvA11 CYS 23 H -0.13 0.48 -0.49 -0.55 8.50 7.81 2nsvA11 CYS 23 HA -0.12 -0.04 0.43 -0.75 4.58 4.10 2nsvA11 CYS 23 HB2 -0.15 0.15 0.04 -0.04 2.97 2.97 2nsvA11 CYS 23 HB3 -0.16 -0.02 -0.07 -0.04 2.97 2.68 2nsvA11 THR 24 H -0.08 0.69 -0.13 -0.55 8.28 8.22 2nsvA11 THR 24 HA -0.09 -0.03 0.55 -0.75 4.39 4.06 2nsvA11 THR 24 HB 0.07 -0.05 0.11 -0.04 4.32 4.41 2nsvA11 THR 24 HG23 -0.51 -0.03 -0.11 -0.04 1.22 0.53 2nsvA11 THR 25 H -0.02 0.45 -0.06 -0.55 8.28 8.09 2nsvA11 THR 25 HA 0.01 0.14 0.59 -0.75 4.39 4.38 2nsvA11 THR 25 HB 0.01 -0.05 0.02 -0.04 4.32 4.26 2nsvA11 THR 25 HG23 0.01 0.01 -0.39 -0.04 1.22 0.80 2nsvA11 PRO 26 HA 0.01 -0.06 0.64 -0.51 4.44 4.52 2nsvA11 PRO 26 HB2 0.01 0.00 0.07 -0.04 2.28 2.32 2nsvA11 PRO 26 HB3 0.01 0.04 0.15 -0.04 2.02 2.18 2nsvA11 PRO 26 HG2 0.01 0.00 0.15 -0.04 2.03 2.15 2nsvA11 PRO 26 HG3 0.01 0.07 0.12 -0.04 2.03 2.19 2nsvA11 PRO 26 HD2 0.01 0.09 0.20 -0.04 3.68 3.95 2nsvA11 PRO 26 HD3 0.02 0.21 0.21 -0.04 3.65 4.04 2nsvA11 GLY 27 H 0.01 0.17 0.25 -0.55 8.43 8.32 2nsvA11 GLY 27 HA2 0.01 0.14 0.47 -0.51 4.01 4.12 2nsvA11 GLY 27 HA3 0.01 0.01 0.33 -0.51 4.01 3.85 2nsvA11 GLN 28 H 0.01 0.10 0.17 -0.55 8.47 8.21 2nsvA11 GLN 28 HA 0.02 0.27 1.00 -0.75 4.36 4.89 2nsvA11 GLN 28 HB2 0.01 0.02 0.07 -0.04 2.15 2.21 2nsvA11 GLN 28 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 2nsvA11 GLN 28 HG2 0.01 0.01 -0.01 -0.04 2.40 2.37 2nsvA11 GLN 28 HG3 0.02 0.02 0.13 -0.04 2.39 2.52 2nsvA11 GLN 28 HE21 0.01 0.03 0.03 -0.04 6.97 7.01 2nsvA11 GLN 28 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 2nsvA11 THR 29 H 0.01 0.09 0.08 -0.55 8.28 7.92 2nsvA11 THR 29 HA 0.03 0.20 0.88 -0.75 4.39 4.75 2nsvA11 THR 29 HB -0.01 0.01 0.12 -0.04 4.32 4.41 2nsvA11 THR 29 HG23 0.01 0.02 -0.14 -0.04 1.22 1.07 2nsvA11 CYS 30 H 0.03 0.18 -0.47 -0.55 8.50 7.69 2nsvA11 CYS 30 HA -0.01 0.20 0.45 -0.75 4.58 4.47 2nsvA11 CYS 30 HB2 0.01 0.16 0.13 -0.04 2.97 3.23 2nsvA11 CYS 30 HB3 0.03 -0.15 0.10 -0.04 2.97 2.91 2nsvA11 TYR 31 H 0.14 0.13 -0.02 -0.55 8.29 7.99 2nsvA11 TYR 31 HA -0.06 0.17 0.39 -0.75 4.56 4.31 2nsvA11 TYR 31 HB2 -0.04 0.11 0.08 -0.04 3.06 3.16 2nsvA11 TYR 31 HB3 -0.03 -0.04 0.09 -0.04 2.98 2.96 2nsvA11 TYR 31 HD2 -0.04 0.01 -0.05 -0.04 7.15 7.04 2nsvA11 TYR 31 HE2 -0.03 0.01 -0.05 -0.04 6.85 6.74 2nsvA11 THR 32 H 0.01 0.00 -0.44 -0.55 8.28 7.31 2nsvA11 THR 32 HA -0.37 0.09 0.38 -0.75 4.39 3.74 2nsvA11 THR 32 HB -0.02 -0.05 0.06 -0.04 4.32 4.27 2nsvA11 THR 32 HG23 -0.05 0.01 -0.07 -0.04 1.22 1.07 2nsvA11 CYS 33 H -0.07 0.46 -0.42 -0.55 8.50 7.92 2nsvA11 CYS 33 HA -0.07 0.03 0.35 -0.75 4.58 4.14 2nsvA11 CYS 33 HB2 -0.04 -0.07 0.08 -0.04 2.97 2.89 2nsvA11 CYS 33 HB3 -0.06 0.28 0.26 -0.04 2.97 3.41 2nsvA11 CYS 34 H -0.11 0.36 -0.33 -0.55 8.50 7.86 2nsvA11 CYS 34 HA 0.03 0.01 0.27 -0.75 4.58 4.13 2nsvA11 CYS 34 HB2 -0.10 0.23 0.08 -0.04 2.97 3.14 2nsvA11 CYS 34 HB3 0.15 -0.05 0.01 -0.04 2.97 3.03 2nsvA11 SER 35 H -0.22 0.32 -0.47 -0.55 8.46 7.55 2nsvA11 SER 35 HA -0.04 0.04 0.47 -0.75 4.49 4.20 2nsvA11 SER 35 HB2 -0.37 -0.02 0.08 -0.04 3.95 3.60 2nsvA11 SER 35 HB3 -0.19 0.13 0.08 -0.04 3.93 3.91 2nsvA11 SER 36 H -0.09 0.42 -0.84 -0.55 8.46 7.40 2nsvA11 SER 36 HA -0.05 0.18 0.96 -0.75 4.49 4.83 2nsvA11 SER 36 HB2 -0.05 -0.04 0.12 -0.04 3.95 3.94 2nsvA11 SER 36 HB3 -0.04 -0.02 0.22 -0.04 3.93 4.05 2nsvA11 CYS 37 H -0.14 0.23 -0.10 -0.55 8.50 7.94 2nsvA11 CYS 37 HA -0.14 0.21 0.73 -0.75 4.58 4.62 2nsvA11 CYS 37 HB2 -0.30 0.23 -0.16 -0.04 2.97 2.71 2nsvA11 CYS 37 HB3 -0.81 -0.10 0.01 -0.04 2.97 2.02 2nsvA11 PHE 38 H 0.01 0.37 0.04 -0.55 8.34 8.20 2nsvA11 PHE 38 HA 0.20 -0.13 0.61 -0.75 4.62 4.55 2nsvA11 PHE 38 HB2 0.02 0.46 -0.25 -0.04 3.15 3.34 2nsvA11 PHE 38 HB3 0.11 -0.50 -0.19 -0.04 3.06 2.45 2nsvA11 PHE 38 HD2 0.21 -0.16 0.11 -0.04 7.28 7.41 2nsvA11 PHE 38 HE2 0.13 -0.01 0.02 -0.04 7.38 7.48 2nsvA11 PHE 38 HZ 0.29 -0.06 0.02 -0.04 7.32 7.53 2nsvA11 ASP 39 H 0.30 -0.16 0.03 -0.55 8.40 8.02 2nsvA11 ASP 39 HA 0.08 0.39 0.91 -0.75 4.63 5.26 2nsvA11 ASP 39 HB2 0.11 0.13 -0.00 -0.04 2.71 2.91 2nsvA11 ASP 39 HB3 0.15 -0.19 0.24 -0.04 2.70 2.86 2nsvA11 VAL 40 H 0.05 0.08 0.18 -0.55 8.24 8.00 2nsvA11 VAL 40 HA -0.01 0.30 0.81 -0.75 4.13 4.47 2nsvA11 VAL 40 HB 0.01 0.06 0.08 -0.04 2.12 2.23 2nsvA11 VAL 40 HG13 -0.01 0.01 0.09 -0.04 0.97 1.01 2nsvA11 VAL 40 HG23 -0.03 0.03 -0.00 -0.04 0.95 0.91 2nsvA11 VAL 41 H -0.10 0.08 0.15 -0.55 8.24 7.81 2nsvA11 VAL 41 HA -0.37 0.22 0.51 -0.75 4.13 3.73 2nsvA11 VAL 41 HB -1.00 -0.14 0.19 -0.04 2.12 1.13 2nsvA11 VAL 41 HG13 -1.43 0.04 -0.10 -0.04 0.97 -0.56 2nsvA11 VAL 41 HG23 -0.15 0.04 0.05 -0.04 0.95 0.85 2nsvA11 GLY 42 H -0.21 0.11 0.10 -0.55 8.43 7.88 2nsvA11 GLY 42 HA2 -0.36 0.13 0.32 -0.51 4.01 3.59 2nsvA11 GLY 42 HA3 0.06 -0.02 0.37 -0.51 4.01 3.91 2nsvA11 GLU 43 H -0.07 -0.12 -1.27 -0.55 8.60 6.59 2nsvA11 GLU 43 HA 0.01 0.15 0.36 -0.75 4.29 4.05 2nsvA11 GLU 43 HB2 0.06 0.14 -0.23 -0.04 2.09 2.01 2nsvA11 GLU 43 HB3 -0.03 0.08 -0.01 -0.04 1.99 1.99 2nsvA11 GLU 43 HG2 -0.02 -0.06 -0.16 -0.04 2.34 2.06 2nsvA11 GLU 43 HG3 -0.01 0.01 -0.17 -0.04 2.34 2.13 2nsvA11 GLN 44 H -0.15 0.52 0.14 -0.55 8.47 8.43 2nsvA11 GLN 44 HA -0.06 0.06 0.49 -0.75 4.36 4.09 2nsvA11 GLN 44 HB2 -0.07 -0.03 0.14 -0.04 2.15 2.15 2nsvA11 GLN 44 HB3 -0.09 0.09 0.21 -0.04 2.02 2.19 2nsvA11 GLN 44 HG2 -0.26 0.01 0.16 -0.04 2.40 2.27 2nsvA11 GLN 44 HG3 -0.16 -0.04 -0.24 -0.04 2.39 1.91 2nsvA11 GLN 44 HE21 -0.12 0.01 -0.06 -0.04 6.97 6.76 2nsvA11 GLN 44 HE22 -0.08 -0.01 -0.04 -0.04 7.69 7.51 2nsvA11 ALA 45 H -0.34 0.79 -0.43 -0.55 8.40 7.88 2nsvA11 ALA 45 HA -0.11 0.12 0.58 -0.75 4.34 4.18 2nsvA11 ALA 45 HB3 -0.42 -0.04 -0.22 -0.04 1.41 0.68 2nsvA11 CYS 46 H -0.53 0.54 -0.15 -0.55 8.50 7.81 2nsvA11 CYS 46 HA -1.28 0.03 0.41 -0.75 4.58 2.97 2nsvA11 CYS 46 HB2 -1.54 -0.04 0.14 -0.04 2.97 1.49 2nsvA11 CYS 46 HB3 -0.43 0.10 0.17 -0.04 2.97 2.77 2nsvA11 GLN 47 H -0.16 0.38 -0.37 -0.55 8.47 7.77 2nsvA11 GLN 47 HA 0.05 0.01 0.34 -0.75 4.36 4.01 2nsvA11 GLN 47 HB2 -0.03 0.07 0.19 -0.04 2.15 2.34 2nsvA11 GLN 47 HB3 -0.01 0.01 -0.06 -0.04 2.02 1.92 2nsvA11 GLN 47 HG2 0.22 -0.04 0.05 -0.04 2.40 2.59 2nsvA11 GLN 47 HG3 0.25 0.03 -0.02 -0.04 2.39 2.61 2nsvA11 GLN 47 HE21 0.22 0.00 -0.05 -0.04 6.97 7.10 2nsvA11 GLN 47 HE22 0.06 -0.03 -0.02 -0.04 7.69 7.65 2nsvA11 MET 48 H -0.04 0.23 -0.39 -0.55 8.47 7.72 2nsvA11 MET 48 HA -0.01 0.06 0.39 -0.75 4.52 4.21 2nsvA11 MET 48 HB2 0.02 0.11 0.13 -0.04 2.15 2.37 2nsvA11 MET 48 HB3 0.04 -0.02 -0.07 -0.04 2.03 1.95 2nsvA11 MET 48 HG2 -0.02 -0.02 0.02 -0.04 2.63 2.57 2nsvA11 MET 48 HG3 -0.01 -0.01 0.05 -0.04 2.56 2.54 2nsvA11 MET 48 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.03 2nsvA11 SER 49 H 0.05 0.30 -0.17 -0.55 8.46 8.10 2nsvA11 SER 49 HA 0.11 0.03 0.32 -0.75 4.49 4.20 2nsvA11 SER 49 HB2 0.23 0.03 0.09 -0.04 3.95 4.26 2nsvA11 SER 49 HB3 0.27 -0.03 -0.01 -0.04 3.93 4.12 2nsvA11 ALA 50 H -0.06 0.24 -0.83 -0.55 8.40 7.20 2nsvA11 ALA 50 HA -0.06 -0.10 0.27 -0.75 4.34 3.69 2nsvA11 ALA 50 HB3 -0.01 -0.03 0.16 -0.04 1.41 1.49 2nsvA11 GLN 51 H -0.00 0.13 0.18 -0.55 8.47 8.22 2nsvA11 GLN 51 HA 0.00 0.22 0.89 -0.75 4.36 4.72 2nsvA11 GLN 51 HB2 0.03 0.12 0.04 -0.04 2.15 2.30 2nsvA11 GLN 51 HB3 0.03 -0.03 0.16 -0.04 2.02 2.14 2nsvA11 GLN 51 HG2 0.02 -0.07 0.11 -0.04 2.40 2.42 2nsvA11 GLN 51 HG3 0.01 0.01 0.03 -0.04 2.39 2.40 2nsvA11 GLN 51 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 2nsvA11 GLN 51 HE22 0.02 -0.05 0.00 -0.04 7.69 7.63 2nsvA11 CYS 52 H -0.01 0.26 -0.45 -0.55 8.50 7.76 2nsvA11 CYS 52 HA 0.00 0.25 0.69 -0.75 4.58 4.78 2nsvA11 CYS 52 HB2 0.01 -0.06 0.10 -0.04 2.97 2.99 2nsvA11 CYS 52 HB3 0.01 0.27 -0.09 -0.04 2.97 3.11