============================================================================= 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 5.879 -5.299 4.681 -99.200 -91.000 TRP6 5 1.020 6.823 -3.370 3.732 -99.200 -91.000 PHE 6 1.000 0.212 -6.086 -2.946 -99.200 -91.000 TYR 13 0.840 -2.906 -1.754 -10.084 -99.200 -91.000 TRP 20 1.040 5.049 1.712 -1.705 -99.200 -91.000 TRP6 20 1.020 5.336 1.298 0.589 -99.200 -91.000 TYR 31 0.840 -3.219 7.314 6.113 -99.200 -91.000 PHE 38 1.000 0.882 -1.099 1.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nsvA17 ASN 1 HA -0.49 0.05 0.20 -0.75 4.76 3.76 2nsvA17 ASN 1 HB2 -0.30 0.03 0.06 -0.04 2.88 2.63 2nsvA17 ASN 1 HB3 -0.37 -0.22 -0.02 -0.04 2.79 2.14 2nsvA17 ASN 1 HD21 -0.17 -0.02 0.01 -0.04 7.03 6.81 2nsvA17 ASN 1 HD22 -0.14 0.04 0.01 -0.04 7.74 7.62 2nsvA17 PRO 2 HA -1.52 0.04 0.48 -0.51 4.44 2.93 2nsvA17 PRO 2 HB2 0.23 0.04 0.00 -0.04 2.28 2.51 2nsvA17 PRO 2 HB3 0.48 0.04 0.08 -0.04 2.02 2.57 2nsvA17 PRO 2 HG2 -0.19 -0.09 -0.22 -0.04 2.03 1.48 2nsvA17 PRO 2 HG3 -0.30 0.12 -0.01 -0.04 2.03 1.79 2nsvA17 PRO 2 HD2 -0.39 0.06 0.10 -0.04 3.68 3.41 2nsvA17 PRO 2 HD3 -0.59 0.20 0.12 -0.04 3.65 3.34 2nsvA17 GLU 3 H -0.48 0.08 -0.63 -0.55 8.60 7.02 2nsvA17 GLU 3 HA -0.06 0.08 0.37 -0.75 4.29 3.93 2nsvA17 GLU 3 HB2 -0.10 0.03 0.07 -0.04 2.09 2.06 2nsvA17 GLU 3 HB3 -0.18 -0.06 0.05 -0.04 1.99 1.76 2nsvA17 GLU 3 HG2 -0.31 -0.00 -0.07 -0.04 2.34 1.92 2nsvA17 GLU 3 HG3 -0.17 0.08 -0.32 -0.04 2.34 1.89 2nsvA17 ASP 4 H -0.70 0.24 -0.32 -0.55 8.40 7.07 2nsvA17 ASP 4 HA -0.04 0.16 0.64 -0.75 4.63 4.63 2nsvA17 ASP 4 HB2 -0.05 -0.04 -0.03 -0.04 2.71 2.55 2nsvA17 ASP 4 HB3 0.08 -0.02 0.12 -0.04 2.70 2.85 2nsvA17 TRP 5 H -0.34 0.17 -0.50 -0.55 7.97 6.75 2nsvA17 TRP 5 HA 0.14 0.16 0.88 -0.75 4.62 5.04 2nsvA17 TRP 5 HB2 0.32 0.02 0.29 -0.04 3.23 3.82 2nsvA17 TRP 5 HB3 0.17 -0.33 0.26 -0.04 3.23 3.29 2nsvA17 TRP 5 HD1 0.06 0.20 -0.45 -0.04 7.22 6.99 2nsvA17 TRP 5 HE1 0.02 0.06 -0.04 -0.04 10.20 10.20 2nsvA17 TRP 5 HE3 0.17 -0.02 0.05 -0.04 7.59 7.74 2nsvA17 TRP 5 HZ2 -0.03 0.04 -0.06 -0.04 7.44 7.34 2nsvA17 TRP 5 HZ3 -0.23 0.05 -0.15 -0.04 7.13 6.76 2nsvA17 TRP 5 HH2 -0.17 0.06 -0.15 -0.04 7.19 6.89 2nsvA17 PHE 6 H 0.87 -0.25 0.21 -0.55 8.34 8.62 2nsvA17 PHE 6 HA 0.33 0.25 0.51 -0.75 4.62 4.96 2nsvA17 PHE 6 HB2 0.57 -0.06 0.07 -0.04 3.15 3.70 2nsvA17 PHE 6 HB3 0.25 0.42 -0.29 -0.04 3.06 3.40 2nsvA17 PHE 6 HD2 -0.08 0.22 -0.04 -0.04 7.28 7.34 2nsvA17 PHE 6 HE2 0.01 0.06 -0.35 -0.04 7.38 7.05 2nsvA17 PHE 6 HZ 0.06 -0.10 -0.83 -0.04 7.32 6.40 2nsvA17 THR 7 H -0.23 0.20 -0.41 -0.55 8.28 7.29 2nsvA17 THR 7 HA -0.34 0.30 0.83 -0.75 4.39 4.43 2nsvA17 THR 7 HB -0.14 -0.04 -0.08 -0.04 4.32 4.03 2nsvA17 THR 7 HG23 -0.00 0.02 -0.35 -0.04 1.22 0.85 2nsvA17 PRO 8 HA -0.34 0.25 0.47 -0.51 4.44 4.31 2nsvA17 PRO 8 HB2 -0.02 -0.02 0.15 -0.04 2.28 2.34 2nsvA17 PRO 8 HB3 0.12 -0.00 -0.08 -0.04 2.02 2.02 2nsvA17 PRO 8 HG2 -0.10 -0.00 0.02 -0.04 2.03 1.90 2nsvA17 PRO 8 HG3 -0.04 0.07 0.00 -0.04 2.03 2.01 2nsvA17 PRO 8 HD2 -0.28 0.04 0.16 -0.04 3.68 3.56 2nsvA17 PRO 8 HD3 -0.74 0.50 -0.03 -0.04 3.65 3.34 2nsvA17 ASP 9 H -0.21 -0.01 -0.65 -0.55 8.40 6.98 2nsvA17 ASP 9 HA -0.06 0.19 0.67 -0.75 4.63 4.67 2nsvA17 ASP 9 HB2 -0.08 -0.02 -0.06 -0.04 2.71 2.51 2nsvA17 ASP 9 HB3 -0.05 0.02 0.04 -0.04 2.70 2.67 2nsvA17 THR 10 H -0.14 0.28 -0.35 -0.55 8.28 7.52 2nsvA17 THR 10 HA -0.06 0.15 0.62 -0.75 4.39 4.35 2nsvA17 THR 10 HB -0.05 0.00 -0.18 -0.04 4.32 4.05 2nsvA17 THR 10 HG23 -0.07 0.01 -0.07 -0.04 1.22 1.05 2nsvA17 CYS 11 H -0.07 0.22 -0.11 -0.55 8.50 8.00 2nsvA17 CYS 11 HA -0.05 0.36 0.97 -0.75 4.58 5.11 2nsvA17 CYS 11 HB2 -0.06 0.13 -0.01 -0.04 2.97 2.99 2nsvA17 CYS 11 HB3 0.11 0.18 0.06 -0.04 2.97 3.28 2nsvA17 ALA 12 H -0.09 0.15 0.14 -0.55 8.40 8.05 2nsvA17 ALA 12 HA -0.20 0.10 0.41 -0.75 4.34 3.90 2nsvA17 ALA 12 HB3 -0.49 -0.00 0.06 -0.04 1.41 0.94 2nsvA17 TYR 13 H 0.06 0.04 -0.15 -0.55 8.29 7.69 2nsvA17 TYR 13 HA 0.06 0.26 0.87 -0.75 4.56 5.00 2nsvA17 TYR 13 HB2 0.07 0.04 -0.06 -0.04 3.06 3.07 2nsvA17 TYR 13 HB3 0.05 -0.19 0.10 -0.04 2.98 2.90 2nsvA17 TYR 13 HD2 0.02 0.01 -0.13 -0.04 7.15 7.01 2nsvA17 TYR 13 HE2 0.01 0.05 -0.06 -0.04 6.85 6.81 2nsvA17 GLY 14 H 0.24 0.09 0.15 -0.55 8.43 8.36 2nsvA17 GLY 14 HA2 0.20 0.28 0.79 -0.51 4.01 4.77 2nsvA17 GLY 14 HA3 0.15 0.04 0.33 -0.51 4.01 4.02 2nsvA17 ASP 15 H 0.22 -0.01 -0.05 -0.55 8.40 8.01 2nsvA17 ASP 15 HA 0.12 0.29 0.84 -0.75 4.63 5.13 2nsvA17 ASP 15 HB2 -0.11 -0.22 0.00 -0.04 2.71 2.34 2nsvA17 ASP 15 HB3 -0.06 0.01 0.12 -0.04 2.70 2.73 2nsvA17 SER 16 H -0.21 0.21 0.13 -0.55 8.46 8.05 2nsvA17 SER 16 HA -2.72 0.22 0.49 -0.75 4.49 1.73 2nsvA17 SER 16 HB2 -0.19 -0.08 -0.20 -0.04 3.95 3.45 2nsvA17 SER 16 HB3 -0.05 0.18 -0.10 -0.04 3.93 3.92 2nsvA17 ASN 17 H -0.21 0.04 -0.04 -0.55 8.53 7.77 2nsvA17 ASN 17 HA -0.10 0.19 0.45 -0.75 4.76 4.55 2nsvA17 ASN 17 HB2 -0.12 0.05 0.10 -0.04 2.88 2.86 2nsvA17 ASN 17 HB3 -0.11 -0.12 0.14 -0.04 2.79 2.66 2nsvA17 ASN 17 HD21 -0.08 -0.01 0.00 -0.04 7.03 6.90 2nsvA17 ASN 17 HD22 -0.07 0.06 -0.03 -0.04 7.74 7.66 2nsvA17 THR 18 H -0.14 0.07 -0.07 -0.55 8.28 7.59 2nsvA17 THR 18 HA -0.11 0.13 0.32 -0.75 4.39 3.98 2nsvA17 THR 18 HB -0.20 -0.03 0.09 -0.04 4.32 4.14 2nsvA17 THR 18 HG23 -0.45 0.01 -0.16 -0.04 1.22 0.58 2nsvA17 ALA 19 H -0.18 0.11 -0.73 -0.55 8.40 7.05 2nsvA17 ALA 19 HA 0.27 0.03 0.35 -0.75 4.34 4.25 2nsvA17 ALA 19 HB3 -0.21 -0.00 0.05 -0.04 1.41 1.20 2nsvA17 TRP 20 H 0.10 0.54 -0.12 -0.55 7.97 7.95 2nsvA17 TRP 20 HA 0.33 0.02 0.35 -0.75 4.62 4.58 2nsvA17 TRP 20 HB2 0.41 -0.03 0.18 -0.04 3.23 3.75 2nsvA17 TRP 20 HB3 0.07 0.08 0.25 -0.04 3.23 3.58 2nsvA17 TRP 20 HD1 0.08 0.05 -0.48 -0.04 7.22 6.82 2nsvA17 TRP 20 HE1 0.07 0.05 -0.05 -0.04 10.20 10.23 2nsvA17 TRP 20 HE3 0.18 -0.03 0.04 -0.04 7.59 7.74 2nsvA17 TRP 20 HZ2 0.04 0.03 -0.07 -0.04 7.44 7.40 2nsvA17 TRP 20 HZ3 -0.10 -0.14 -0.08 -0.04 7.13 6.77 2nsvA17 TRP 20 HH2 -0.06 0.02 -0.49 -0.04 7.19 6.62 2nsvA17 THR 21 H 0.23 0.75 -0.29 -0.55 8.28 8.42 2nsvA17 THR 21 HA 0.28 0.05 0.37 -0.75 4.39 4.33 2nsvA17 THR 21 HB 0.05 -0.02 0.09 -0.04 4.32 4.40 2nsvA17 THR 21 HG23 0.03 -0.00 -0.16 -0.04 1.22 1.05 2nsvA17 THR 22 H 0.11 0.63 -0.14 -0.55 8.28 8.33 2nsvA17 THR 22 HA 0.09 0.02 0.35 -0.75 4.39 4.10 2nsvA17 THR 22 HB 0.29 0.06 0.16 -0.04 4.32 4.79 2nsvA17 THR 22 HG23 0.17 -0.03 -0.04 -0.04 1.22 1.28 2nsvA17 CYS 23 H 0.07 0.28 -0.66 -0.55 8.50 7.63 2nsvA17 CYS 23 HA -0.01 0.02 0.57 -0.75 4.58 4.41 2nsvA17 CYS 23 HB2 -0.01 0.08 0.05 -0.04 2.97 3.06 2nsvA17 CYS 23 HB3 -0.11 -0.01 -0.06 -0.04 2.97 2.75 2nsvA17 THR 24 H -0.03 0.67 -0.03 -0.55 8.28 8.34 2nsvA17 THR 24 HA -0.07 0.01 0.54 -0.75 4.39 4.11 2nsvA17 THR 24 HB 0.09 -0.03 0.20 -0.04 4.32 4.53 2nsvA17 THR 24 HG23 -0.42 -0.01 -0.07 -0.04 1.22 0.67 2nsvA17 THR 25 H 0.01 0.50 -0.53 -0.55 8.28 7.71 2nsvA17 THR 25 HA 0.03 0.15 0.70 -0.75 4.39 4.52 2nsvA17 THR 25 HB 0.04 -0.02 -0.01 -0.04 4.32 4.28 2nsvA17 THR 25 HG23 0.05 0.01 -0.30 -0.04 1.22 0.94 2nsvA17 PRO 26 HA 0.02 0.01 0.60 -0.51 4.44 4.56 2nsvA17 PRO 26 HB2 0.02 0.01 0.04 -0.04 2.28 2.30 2nsvA17 PRO 26 HB3 0.02 0.05 0.13 -0.04 2.02 2.18 2nsvA17 PRO 26 HG2 0.02 -0.00 0.13 -0.04 2.03 2.14 2nsvA17 PRO 26 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 2nsvA17 PRO 26 HD2 0.03 0.08 0.20 -0.04 3.68 3.95 2nsvA17 PRO 26 HD3 0.03 0.19 0.22 -0.04 3.65 4.05 2nsvA17 GLY 27 H 0.02 0.18 0.20 -0.55 8.43 8.28 2nsvA17 GLY 27 HA2 0.01 0.13 0.44 -0.51 4.01 4.09 2nsvA17 GLY 27 HA3 0.02 0.00 0.34 -0.51 4.01 3.86 2nsvA17 GLN 28 H 0.01 0.10 0.17 -0.55 8.47 8.20 2nsvA17 GLN 28 HA 0.01 0.28 0.99 -0.75 4.36 4.89 2nsvA17 GLN 28 HB2 0.01 0.04 0.09 -0.04 2.15 2.25 2nsvA17 GLN 28 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 2nsvA17 GLN 28 HG2 0.01 -0.15 0.14 -0.04 2.40 2.35 2nsvA17 GLN 28 HG3 0.01 0.03 -0.15 -0.04 2.39 2.23 2nsvA17 GLN 28 HE21 0.00 0.00 -0.03 -0.04 6.97 6.90 2nsvA17 GLN 28 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 2nsvA17 THR 29 H 0.01 0.07 0.05 -0.55 8.28 7.87 2nsvA17 THR 29 HA 0.04 0.21 0.88 -0.75 4.39 4.76 2nsvA17 THR 29 HB 0.01 -0.02 0.12 -0.04 4.32 4.39 2nsvA17 THR 29 HG23 0.01 0.03 -0.17 -0.04 1.22 1.05 2nsvA17 CYS 30 H 0.04 0.21 -0.29 -0.55 8.50 7.91 2nsvA17 CYS 30 HA 0.01 0.26 0.51 -0.75 4.58 4.61 2nsvA17 CYS 30 HB2 0.02 0.24 0.18 -0.04 2.97 3.37 2nsvA17 CYS 30 HB3 0.04 -0.13 0.13 -0.04 2.97 2.97 2nsvA17 TYR 31 H 0.15 0.13 0.03 -0.55 8.29 8.05 2nsvA17 TYR 31 HA -0.04 0.17 0.37 -0.75 4.56 4.30 2nsvA17 TYR 31 HB2 -0.03 0.06 0.09 -0.04 3.06 3.14 2nsvA17 TYR 31 HB3 -0.02 -0.04 0.05 -0.04 2.98 2.94 2nsvA17 TYR 31 HD2 -0.03 0.03 -0.16 -0.04 7.15 6.95 2nsvA17 TYR 31 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.77 2nsvA17 THR 32 H 0.12 -0.04 -0.57 -0.55 8.28 7.24 2nsvA17 THR 32 HA 0.04 0.12 0.45 -0.75 4.39 4.25 2nsvA17 THR 32 HB 0.04 -0.07 0.04 -0.04 4.32 4.30 2nsvA17 THR 32 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 2nsvA17 CYS 33 H -0.00 0.60 -0.25 -0.55 8.50 8.30 2nsvA17 CYS 33 HA -0.04 0.01 0.32 -0.75 4.58 4.12 2nsvA17 CYS 33 HB2 -0.02 -0.09 0.13 -0.04 2.97 2.95 2nsvA17 CYS 33 HB3 -0.02 0.31 0.34 -0.04 2.97 3.56 2nsvA17 CYS 34 H -0.07 0.35 -0.49 -0.55 8.50 7.74 2nsvA17 CYS 34 HA 0.12 -0.00 0.25 -0.75 4.58 4.19 2nsvA17 CYS 34 HB2 -0.27 0.25 0.02 -0.04 2.97 2.93 2nsvA17 CYS 34 HB3 0.03 -0.05 0.00 -0.04 2.97 2.91 2nsvA17 SER 35 H -0.10 0.36 -0.47 -0.55 8.46 7.71 2nsvA17 SER 35 HA -0.02 0.03 0.49 -0.75 4.49 4.24 2nsvA17 SER 35 HB2 -0.09 -0.06 0.10 -0.04 3.95 3.86 2nsvA17 SER 35 HB3 -0.05 0.16 0.17 -0.04 3.93 4.17 2nsvA17 SER 36 H -0.05 0.48 -0.76 -0.55 8.46 7.59 2nsvA17 SER 36 HA -0.03 0.16 0.93 -0.75 4.49 4.79 2nsvA17 SER 36 HB2 -0.03 -0.02 -0.09 -0.04 3.95 3.77 2nsvA17 SER 36 HB3 -0.05 -0.05 0.12 -0.04 3.93 3.91 2nsvA17 CYS 37 H -0.10 0.22 -0.05 -0.55 8.50 8.02 2nsvA17 CYS 37 HA -0.14 0.22 0.75 -0.75 4.58 4.65 2nsvA17 CYS 37 HB2 -0.38 0.11 -0.13 -0.04 2.97 2.52 2nsvA17 CYS 37 HB3 -0.50 -0.15 0.07 -0.04 2.97 2.35 2nsvA17 PHE 38 H 0.02 0.38 0.08 -0.55 8.34 8.26 2nsvA17 PHE 38 HA 0.20 -0.13 0.61 -0.75 4.62 4.54 2nsvA17 PHE 38 HB2 0.01 0.47 -0.25 -0.04 3.15 3.35 2nsvA17 PHE 38 HB3 0.11 -0.49 -0.17 -0.04 3.06 2.47 2nsvA17 PHE 38 HD2 0.22 -0.16 0.11 -0.04 7.28 7.40 2nsvA17 PHE 38 HE2 0.17 -0.01 0.03 -0.04 7.38 7.52 2nsvA17 PHE 38 HZ 0.33 -0.06 0.05 -0.04 7.32 7.60 2nsvA17 ASP 39 H 0.30 -0.16 0.03 -0.55 8.40 8.01 2nsvA17 ASP 39 HA 0.08 0.38 0.88 -0.75 4.63 5.21 2nsvA17 ASP 39 HB2 0.10 0.13 -0.00 -0.04 2.71 2.90 2nsvA17 ASP 39 HB3 0.14 -0.20 0.24 -0.04 2.70 2.84 2nsvA17 VAL 40 H 0.04 0.08 0.18 -0.55 8.24 7.99 2nsvA17 VAL 40 HA -0.03 0.30 0.82 -0.75 4.13 4.48 2nsvA17 VAL 40 HB -0.00 0.06 0.08 -0.04 2.12 2.21 2nsvA17 VAL 40 HG13 -0.03 0.01 0.09 -0.04 0.97 1.00 2nsvA17 VAL 40 HG23 -0.04 0.03 0.00 -0.04 0.95 0.90 2nsvA17 VAL 41 H -0.11 0.07 0.15 -0.55 8.24 7.79 2nsvA17 VAL 41 HA -0.40 0.22 0.51 -0.75 4.13 3.70 2nsvA17 VAL 41 HB -1.04 -0.15 0.20 -0.04 2.12 1.09 2nsvA17 VAL 41 HG13 -1.60 0.05 -0.09 -0.04 0.97 -0.72 2nsvA17 VAL 41 HG23 -0.18 0.04 0.05 -0.04 0.95 0.82 2nsvA17 GLY 42 H -0.16 0.10 0.11 -0.55 8.43 7.93 2nsvA17 GLY 42 HA2 -0.23 0.13 0.33 -0.51 4.01 3.73 2nsvA17 GLY 42 HA3 0.14 -0.03 0.37 -0.51 4.01 3.98 2nsvA17 GLU 43 H -0.08 -0.13 -1.26 -0.55 8.60 6.58 2nsvA17 GLU 43 HA -0.07 0.14 0.37 -0.75 4.29 3.97 2nsvA17 GLU 43 HB2 0.03 0.13 -0.26 -0.04 2.09 1.95 2nsvA17 GLU 43 HB3 -0.07 0.06 -0.01 -0.04 1.99 1.93 2nsvA17 GLU 43 HG2 -0.16 -0.05 -0.17 -0.04 2.34 1.91 2nsvA17 GLU 43 HG3 -0.05 0.03 -0.28 -0.04 2.34 2.00 2nsvA17 GLN 44 H -0.18 0.54 0.13 -0.55 8.47 8.41 2nsvA17 GLN 44 HA -0.11 0.05 0.45 -0.75 4.36 4.00 2nsvA17 GLN 44 HB2 -0.09 -0.04 0.15 -0.04 2.15 2.13 2nsvA17 GLN 44 HB3 -0.11 0.09 0.22 -0.04 2.02 2.18 2nsvA17 GLN 44 HG2 -0.28 0.02 0.18 -0.04 2.40 2.28 2nsvA17 GLN 44 HG3 -0.17 -0.04 -0.24 -0.04 2.39 1.90 2nsvA17 GLN 44 HE21 -0.17 0.00 -0.06 -0.04 6.97 6.70 2nsvA17 GLN 44 HE22 -0.11 -0.01 -0.05 -0.04 7.69 7.48 2nsvA17 ALA 45 H -0.35 0.83 -0.44 -0.55 8.40 7.89 2nsvA17 ALA 45 HA -0.12 0.12 0.59 -0.75 4.34 4.17 2nsvA17 ALA 45 HB3 -0.41 -0.03 -0.19 -0.04 1.41 0.74 2nsvA17 CYS 46 H -0.53 0.57 -0.14 -0.55 8.50 7.85 2nsvA17 CYS 46 HA -1.19 -0.00 0.36 -0.75 4.58 2.99 2nsvA17 CYS 46 HB2 -1.53 -0.03 0.16 -0.04 2.97 1.54 2nsvA17 CYS 46 HB3 -0.50 0.10 0.18 -0.04 2.97 2.71 2nsvA17 GLN 47 H -0.23 0.31 -0.57 -0.55 8.47 7.44 2nsvA17 GLN 47 HA -0.05 0.02 0.34 -0.75 4.36 3.92 2nsvA17 GLN 47 HB2 -0.07 0.10 0.05 -0.04 2.15 2.19 2nsvA17 GLN 47 HB3 0.05 -0.02 -0.06 -0.04 2.02 1.95 2nsvA17 GLN 47 HG2 -0.14 -0.05 0.02 -0.04 2.40 2.20 2nsvA17 GLN 47 HG3 -0.15 0.16 -0.06 -0.04 2.39 2.30 2nsvA17 GLN 47 HE21 0.15 -0.04 -0.01 -0.04 6.97 7.03 2nsvA17 GLN 47 HE22 0.20 0.03 -0.03 -0.04 7.69 7.85 2nsvA17 MET 48 H -0.03 0.27 -0.30 -0.55 8.47 7.87 2nsvA17 MET 48 HA 0.03 0.06 0.40 -0.75 4.52 4.25 2nsvA17 MET 48 HB2 0.05 0.14 0.13 -0.04 2.15 2.44 2nsvA17 MET 48 HB3 0.05 -0.03 -0.04 -0.04 2.03 1.98 2nsvA17 MET 48 HG2 0.01 -0.03 0.02 -0.04 2.63 2.59 2nsvA17 MET 48 HG3 -0.00 0.07 0.09 -0.04 2.56 2.68 2nsvA17 MET 48 HE3 0.03 0.00 0.01 -0.04 2.10 2.10 2nsvA17 SER 49 H 0.04 0.28 -0.23 -0.55 8.46 7.99 2nsvA17 SER 49 HA 0.12 0.06 0.42 -0.75 4.49 4.33 2nsvA17 SER 49 HB2 0.20 0.02 0.07 -0.04 3.95 4.20 2nsvA17 SER 49 HB3 0.20 -0.02 0.03 -0.04 3.93 4.10 2nsvA17 ALA 50 H -0.03 0.20 -0.86 -0.55 8.40 7.16 2nsvA17 ALA 50 HA -0.04 -0.04 0.30 -0.75 4.34 3.81 2nsvA17 ALA 50 HB3 0.08 -0.02 0.17 -0.04 1.41 1.60 2nsvA17 GLN 51 H 0.01 0.33 0.26 -0.55 8.47 8.54 2nsvA17 GLN 51 HA 0.03 0.17 0.77 -0.75 4.36 4.57 2nsvA17 GLN 51 HB2 0.05 0.08 0.02 -0.04 2.15 2.25 2nsvA17 GLN 51 HB3 0.04 0.04 0.16 -0.04 2.02 2.22 2nsvA17 GLN 51 HG2 0.03 -0.04 0.01 -0.04 2.40 2.35 2nsvA17 GLN 51 HG3 0.03 -0.02 0.03 -0.04 2.39 2.39 2nsvA17 GLN 51 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.93 2nsvA17 GLN 51 HE22 0.02 -0.02 0.03 -0.04 7.69 7.68 2nsvA17 CYS 52 H 0.03 0.30 -0.53 -0.55 8.50 7.75 2nsvA17 CYS 52 HA 0.02 0.20 0.43 -0.75 4.58 4.48 2nsvA17 CYS 52 HB2 0.02 0.02 0.04 -0.04 2.97 3.01 2nsvA17 CYS 52 HB3 0.03 -0.04 0.04 -0.04 2.97 2.95