============================================================================= 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 5.715 -4.995 4.756 -99.200 -91.000 TRP6 5 1.020 6.805 -3.304 3.546 -99.200 -91.000 PHE 6 1.000 0.249 -6.237 -2.986 -99.200 -91.000 TYR 13 0.840 -3.918 -1.760 -6.592 -99.200 -91.000 TRP 20 1.040 5.080 1.753 -1.554 -99.200 -91.000 TRP6 20 1.020 5.450 1.210 0.700 -99.200 -91.000 TYR 31 0.840 -3.069 7.419 6.161 -99.200 -91.000 PHE 38 1.000 0.876 -1.024 1.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nsvA16 ASN 1 HA -0.46 0.05 0.15 -0.75 4.76 3.75 2nsvA16 ASN 1 HB2 -0.27 0.03 0.05 -0.04 2.88 2.66 2nsvA16 ASN 1 HB3 -0.36 -0.23 0.01 -0.04 2.79 2.17 2nsvA16 ASN 1 HD21 -0.16 -0.02 0.02 -0.04 7.03 6.83 2nsvA16 ASN 1 HD22 -0.14 0.03 0.02 -0.04 7.74 7.60 2nsvA16 PRO 2 HA -0.88 0.02 0.43 -0.51 4.44 3.50 2nsvA16 PRO 2 HB2 0.15 0.06 -0.05 -0.04 2.28 2.39 2nsvA16 PRO 2 HB3 0.62 0.05 0.03 -0.04 2.02 2.67 2nsvA16 PRO 2 HG2 -0.15 -0.10 -0.20 -0.04 2.03 1.53 2nsvA16 PRO 2 HG3 -0.12 0.09 -0.06 -0.04 2.03 1.89 2nsvA16 PRO 2 HD2 -0.31 0.08 0.10 -0.04 3.68 3.51 2nsvA16 PRO 2 HD3 -0.42 0.18 0.11 -0.04 3.65 3.48 2nsvA16 GLU 3 H -0.44 0.05 -0.66 -0.55 8.60 7.01 2nsvA16 GLU 3 HA -0.05 0.08 0.34 -0.75 4.29 3.91 2nsvA16 GLU 3 HB2 -0.10 0.04 -0.00 -0.04 2.09 1.99 2nsvA16 GLU 3 HB3 -0.14 -0.06 0.04 -0.04 1.99 1.80 2nsvA16 GLU 3 HG2 -0.32 -0.03 -0.06 -0.04 2.34 1.89 2nsvA16 GLU 3 HG3 -0.27 0.01 -0.06 -0.04 2.34 1.97 2nsvA16 ASP 4 H -0.59 0.20 -0.22 -0.55 8.40 7.25 2nsvA16 ASP 4 HA -0.05 0.11 0.54 -0.75 4.63 4.47 2nsvA16 ASP 4 HB2 -0.14 -0.04 -0.03 -0.04 2.71 2.46 2nsvA16 ASP 4 HB3 0.05 -0.03 0.08 -0.04 2.70 2.75 2nsvA16 TRP 5 H -0.56 -0.03 -0.33 -0.55 7.97 6.50 2nsvA16 TRP 5 HA 0.14 0.10 0.77 -0.75 4.62 4.88 2nsvA16 TRP 5 HB2 0.40 0.06 0.21 -0.04 3.23 3.86 2nsvA16 TRP 5 HB3 0.20 -0.46 0.22 -0.04 3.23 3.14 2nsvA16 TRP 5 HD1 0.08 0.02 -0.23 -0.04 7.22 7.04 2nsvA16 TRP 5 HE1 0.04 0.03 -0.04 -0.04 10.20 10.19 2nsvA16 TRP 5 HE3 0.43 -0.00 -0.03 -0.04 7.59 7.95 2nsvA16 TRP 5 HZ2 -0.01 0.02 -0.06 -0.04 7.44 7.35 2nsvA16 TRP 5 HZ3 -0.25 0.02 -0.17 -0.04 7.13 6.68 2nsvA16 TRP 5 HH2 -0.17 0.03 -0.13 -0.04 7.19 6.87 2nsvA16 PHE 6 H 0.85 -0.21 0.15 -0.55 8.34 8.59 2nsvA16 PHE 6 HA 0.06 0.26 0.39 -0.75 4.62 4.57 2nsvA16 PHE 6 HB2 0.31 -0.09 0.02 -0.04 3.15 3.34 2nsvA16 PHE 6 HB3 0.15 0.54 -0.19 -0.04 3.06 3.52 2nsvA16 PHE 6 HD2 -0.19 0.22 -0.04 -0.04 7.28 7.23 2nsvA16 PHE 6 HE2 -0.09 -0.02 -0.27 -0.04 7.38 6.96 2nsvA16 PHE 6 HZ 0.04 0.05 -0.48 -0.04 7.32 6.89 2nsvA16 THR 7 H -0.20 0.17 -0.38 -0.55 8.28 7.32 2nsvA16 THR 7 HA -0.32 0.29 0.86 -0.75 4.39 4.47 2nsvA16 THR 7 HB -0.11 -0.03 -0.04 -0.04 4.32 4.10 2nsvA16 THR 7 HG23 0.01 0.01 -0.32 -0.04 1.22 0.88 2nsvA16 PRO 8 HA -0.29 0.08 0.46 -0.51 4.44 4.18 2nsvA16 PRO 8 HB2 -0.07 0.05 0.03 -0.04 2.28 2.26 2nsvA16 PRO 8 HB3 -0.08 0.04 -0.07 -0.04 2.02 1.87 2nsvA16 PRO 8 HG2 -0.17 0.02 0.00 -0.04 2.03 1.84 2nsvA16 PRO 8 HG3 -0.27 0.04 -0.07 -0.04 2.03 1.69 2nsvA16 PRO 8 HD2 -0.34 0.06 0.18 -0.04 3.68 3.54 2nsvA16 PRO 8 HD3 -1.02 0.48 -0.18 -0.04 3.65 2.89 2nsvA16 ASP 9 H -0.18 0.10 -0.34 -0.55 8.40 7.42 2nsvA16 ASP 9 HA -0.05 0.13 0.46 -0.75 4.63 4.41 2nsvA16 ASP 9 HB2 -0.08 -0.03 0.05 -0.04 2.71 2.61 2nsvA16 ASP 9 HB3 -0.05 0.03 -0.08 -0.04 2.70 2.57 2nsvA16 THR 10 H -0.10 0.22 -0.69 -0.55 8.28 7.16 2nsvA16 THR 10 HA -0.02 0.13 0.60 -0.75 4.39 4.35 2nsvA16 THR 10 HB -0.03 -0.01 -0.21 -0.04 4.32 4.03 2nsvA16 THR 10 HG23 -0.05 0.07 0.01 -0.04 1.22 1.21 2nsvA16 CYS 11 H 0.01 0.44 -0.04 -0.55 8.50 8.36 2nsvA16 CYS 11 HA 0.11 0.15 0.65 -0.75 4.58 4.73 2nsvA16 CYS 11 HB2 -0.02 0.26 -0.19 -0.04 2.97 2.99 2nsvA16 CYS 11 HB3 0.30 -0.09 -0.06 -0.04 2.97 3.07 2nsvA16 ALA 12 H 0.28 0.17 0.03 -0.55 8.40 8.33 2nsvA16 ALA 12 HA -0.04 0.22 0.75 -0.75 4.34 4.52 2nsvA16 ALA 12 HB3 -0.18 0.01 0.14 -0.04 1.41 1.33 2nsvA16 TYR 13 H 0.25 0.46 -0.46 -0.55 8.29 7.99 2nsvA16 TYR 13 HA 0.06 0.09 0.71 -0.75 4.56 4.67 2nsvA16 TYR 13 HB2 0.30 0.04 -0.10 -0.04 3.06 3.25 2nsvA16 TYR 13 HB3 0.08 -0.05 0.00 -0.04 2.98 2.98 2nsvA16 TYR 13 HD2 0.04 -0.10 -0.23 -0.04 7.15 6.82 2nsvA16 TYR 13 HE2 0.01 0.00 -0.06 -0.04 6.85 6.76 2nsvA16 GLY 14 H 0.14 0.06 0.15 -0.55 8.43 8.23 2nsvA16 GLY 14 HA2 0.14 0.24 0.74 -0.51 4.01 4.62 2nsvA16 GLY 14 HA3 0.09 0.02 0.30 -0.51 4.01 3.91 2nsvA16 ASP 15 H 0.13 -0.01 0.10 -0.55 8.40 8.07 2nsvA16 ASP 15 HA 0.06 0.31 0.90 -0.75 4.63 5.15 2nsvA16 ASP 15 HB2 0.01 -0.09 0.07 -0.04 2.71 2.66 2nsvA16 ASP 15 HB3 -0.03 -0.10 0.11 -0.04 2.70 2.64 2nsvA16 SER 16 H -0.11 0.19 0.15 -0.55 8.46 8.14 2nsvA16 SER 16 HA -1.95 0.24 0.60 -0.75 4.49 2.62 2nsvA16 SER 16 HB2 -0.29 0.06 -0.10 -0.04 3.95 3.57 2nsvA16 SER 16 HB3 0.01 0.18 -0.04 -0.04 3.93 4.04 2nsvA16 ASN 17 H -0.14 0.07 0.06 -0.55 8.53 7.98 2nsvA16 ASN 17 HA -0.09 0.15 0.40 -0.75 4.76 4.46 2nsvA16 ASN 17 HB2 -0.09 0.04 0.11 -0.04 2.88 2.90 2nsvA16 ASN 17 HB3 -0.05 -0.05 0.08 -0.04 2.79 2.72 2nsvA16 ASN 17 HD21 -0.01 -0.05 -0.22 -0.04 7.03 6.71 2nsvA16 ASN 17 HD22 -0.01 0.06 -0.11 -0.04 7.74 7.64 2nsvA16 THR 18 H -0.06 -0.02 -0.32 -0.55 8.28 7.32 2nsvA16 THR 18 HA 0.04 0.15 0.44 -0.75 4.39 4.27 2nsvA16 THR 18 HB 0.02 -0.04 0.04 -0.04 4.32 4.30 2nsvA16 THR 18 HG23 0.12 0.03 -0.09 -0.04 1.22 1.24 2nsvA16 ALA 19 H -0.21 0.17 -0.45 -0.55 8.40 7.36 2nsvA16 ALA 19 HA -0.45 0.05 0.28 -0.75 4.34 3.48 2nsvA16 ALA 19 HB3 -0.64 0.05 0.07 -0.04 1.41 0.86 2nsvA16 TRP 20 H -0.01 0.57 -0.13 -0.55 7.97 7.85 2nsvA16 TRP 20 HA 0.22 0.06 0.32 -0.75 4.62 4.47 2nsvA16 TRP 20 HB2 0.35 -0.01 0.10 -0.04 3.23 3.62 2nsvA16 TRP 20 HB3 0.05 0.04 0.13 -0.04 3.23 3.40 2nsvA16 TRP 20 HD1 0.07 0.05 -0.52 -0.04 7.22 6.78 2nsvA16 TRP 20 HE1 0.04 0.04 -0.06 -0.04 10.20 10.19 2nsvA16 TRP 20 HE3 0.51 -0.03 -0.01 -0.04 7.59 8.02 2nsvA16 TRP 20 HZ2 -0.02 0.04 -0.04 -0.04 7.44 7.37 2nsvA16 TRP 20 HZ3 -0.23 -0.10 -0.13 -0.04 7.13 6.63 2nsvA16 TRP 20 HH2 -0.22 0.06 -0.49 -0.04 7.19 6.51 2nsvA16 THR 21 H 0.24 0.43 -0.30 -0.55 8.28 8.11 2nsvA16 THR 21 HA 0.29 0.04 0.38 -0.75 4.39 4.35 2nsvA16 THR 21 HB 0.10 0.07 0.28 -0.04 4.32 4.73 2nsvA16 THR 21 HG23 0.08 -0.02 -0.14 -0.04 1.22 1.11 2nsvA16 THR 22 H 0.08 1.03 -0.04 -0.55 8.28 8.80 2nsvA16 THR 22 HA 0.09 -0.00 0.31 -0.75 4.39 4.03 2nsvA16 THR 22 HB 0.20 0.03 0.04 -0.04 4.32 4.55 2nsvA16 THR 22 HG23 0.23 -0.03 0.00 -0.04 1.22 1.38 2nsvA16 CYS 23 H -0.02 0.25 -0.84 -0.55 8.50 7.35 2nsvA16 CYS 23 HA -0.05 -0.01 0.57 -0.75 4.58 4.34 2nsvA16 CYS 23 HB2 -0.11 0.10 0.15 -0.04 2.97 3.06 2nsvA16 CYS 23 HB3 -0.12 -0.06 -0.10 -0.04 2.97 2.66 2nsvA16 THR 24 H -0.01 0.57 -0.00 -0.55 8.28 8.29 2nsvA16 THR 24 HA -0.06 -0.01 0.55 -0.75 4.39 4.12 2nsvA16 THR 24 HB 0.08 -0.03 0.15 -0.04 4.32 4.48 2nsvA16 THR 24 HG23 -0.22 -0.03 -0.13 -0.04 1.22 0.80 2nsvA16 THR 25 H 0.01 0.51 -0.38 -0.55 8.28 7.86 2nsvA16 THR 25 HA 0.04 0.17 0.79 -0.75 4.39 4.63 2nsvA16 THR 25 HB 0.04 -0.02 0.00 -0.04 4.32 4.30 2nsvA16 THR 25 HG23 0.06 0.01 -0.35 -0.04 1.22 0.89 2nsvA16 PRO 26 HA 0.02 0.03 0.59 -0.51 4.44 4.58 2nsvA16 PRO 26 HB2 0.02 -0.00 0.04 -0.04 2.28 2.29 2nsvA16 PRO 26 HB3 0.02 0.07 0.12 -0.04 2.02 2.19 2nsvA16 PRO 26 HG2 0.02 -0.00 0.13 -0.04 2.03 2.14 2nsvA16 PRO 26 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 2nsvA16 PRO 26 HD2 0.03 0.08 0.20 -0.04 3.68 3.96 2nsvA16 PRO 26 HD3 0.03 0.19 0.22 -0.04 3.65 4.05 2nsvA16 GLY 27 H 0.02 0.25 0.26 -0.55 8.43 8.42 2nsvA16 GLY 27 HA2 0.02 0.12 0.39 -0.51 4.01 4.03 2nsvA16 GLY 27 HA3 0.02 0.03 0.36 -0.51 4.01 3.92 2nsvA16 GLN 28 H 0.02 0.18 0.17 -0.55 8.47 8.29 2nsvA16 GLN 28 HA 0.02 0.25 0.89 -0.75 4.36 4.76 2nsvA16 GLN 28 HB2 0.01 0.04 0.14 -0.04 2.15 2.30 2nsvA16 GLN 28 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 2nsvA16 GLN 28 HG2 0.02 -0.07 0.01 -0.04 2.40 2.32 2nsvA16 GLN 28 HG3 0.02 0.03 -0.07 -0.04 2.39 2.33 2nsvA16 GLN 28 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 2nsvA16 GLN 28 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2nsvA16 THR 29 H 0.03 0.09 -0.07 -0.55 8.28 7.78 2nsvA16 THR 29 HA 0.05 0.18 0.80 -0.75 4.39 4.67 2nsvA16 THR 29 HB 0.03 -0.02 0.12 -0.04 4.32 4.41 2nsvA16 THR 29 HG23 0.03 0.06 -0.18 -0.04 1.22 1.09 2nsvA16 CYS 30 H 0.04 0.21 -0.23 -0.55 8.50 7.97 2nsvA16 CYS 30 HA 0.02 0.29 0.51 -0.75 4.58 4.64 2nsvA16 CYS 30 HB2 0.03 0.20 0.20 -0.04 2.97 3.36 2nsvA16 CYS 30 HB3 0.04 -0.11 0.13 -0.04 2.97 3.00 2nsvA16 TYR 31 H 0.15 0.13 0.00 -0.55 8.29 8.02 2nsvA16 TYR 31 HA -0.06 0.17 0.42 -0.75 4.56 4.33 2nsvA16 TYR 31 HB2 -0.04 0.05 0.06 -0.04 3.06 3.08 2nsvA16 TYR 31 HB3 -0.03 -0.02 0.02 -0.04 2.98 2.91 2nsvA16 TYR 31 HD2 -0.04 0.02 -0.20 -0.04 7.15 6.89 2nsvA16 TYR 31 HE2 -0.05 0.02 -0.04 -0.04 6.85 6.73 2nsvA16 THR 32 H 0.11 -0.04 -0.56 -0.55 8.28 7.24 2nsvA16 THR 32 HA 0.07 0.14 0.40 -0.75 4.39 4.25 2nsvA16 THR 32 HB 0.05 -0.11 0.09 -0.04 4.32 4.30 2nsvA16 THR 32 HG23 0.04 0.01 -0.10 -0.04 1.22 1.13 2nsvA16 CYS 33 H -0.00 0.59 -0.24 -0.55 8.50 8.30 2nsvA16 CYS 33 HA -0.01 0.02 0.47 -0.75 4.58 4.31 2nsvA16 CYS 33 HB2 0.02 -0.05 0.15 -0.04 2.97 3.05 2nsvA16 CYS 33 HB3 -0.02 0.33 0.27 -0.04 2.97 3.51 2nsvA16 CYS 34 H -0.11 0.24 -0.64 -0.55 8.50 7.44 2nsvA16 CYS 34 HA 0.18 0.04 0.29 -0.75 4.58 4.33 2nsvA16 CYS 34 HB2 -0.43 0.22 0.06 -0.04 2.97 2.78 2nsvA16 CYS 34 HB3 -0.41 -0.06 0.01 -0.04 2.97 2.47 2nsvA16 SER 35 H -0.07 0.32 -0.94 -0.55 8.46 7.23 2nsvA16 SER 35 HA -0.02 0.13 0.80 -0.75 4.49 4.65 2nsvA16 SER 35 HB2 -0.15 -0.04 -0.05 -0.04 3.95 3.67 2nsvA16 SER 35 HB3 -0.05 0.14 0.07 -0.04 3.93 4.05 2nsvA16 SER 36 H -0.02 0.26 -0.21 -0.55 8.46 7.94 2nsvA16 SER 36 HA -0.00 0.24 1.02 -0.75 4.49 4.99 2nsvA16 SER 36 HB2 -0.00 0.02 0.12 -0.04 3.95 4.05 2nsvA16 SER 36 HB3 -0.01 -0.02 0.10 -0.04 3.93 3.95 2nsvA16 CYS 37 H -0.16 0.70 0.17 -0.55 8.50 8.66 2nsvA16 CYS 37 HA -0.17 0.22 0.64 -0.75 4.58 4.51 2nsvA16 CYS 37 HB2 -0.47 0.15 0.06 -0.04 2.97 2.67 2nsvA16 CYS 37 HB3 -0.72 -0.09 0.06 -0.04 2.97 2.18 2nsvA16 PHE 38 H 0.00 0.40 -0.95 -0.55 8.34 7.24 2nsvA16 PHE 38 HA 0.15 -0.13 0.50 -0.75 4.62 4.39 2nsvA16 PHE 38 HB2 -0.07 0.39 -0.47 -0.04 3.15 2.96 2nsvA16 PHE 38 HB3 0.01 -0.47 -0.32 -0.04 3.06 2.24 2nsvA16 PHE 38 HD2 0.11 -0.22 0.03 -0.04 7.28 7.16 2nsvA16 PHE 38 HE2 0.14 -0.03 -0.01 -0.04 7.38 7.44 2nsvA16 PHE 38 HZ 0.17 -0.10 0.02 -0.04 7.32 7.37 2nsvA16 ASP 39 H 0.27 -0.20 -0.01 -0.55 8.40 7.91 2nsvA16 ASP 39 HA 0.07 0.42 0.92 -0.75 4.63 5.28 2nsvA16 ASP 39 HB2 0.09 0.14 -0.03 -0.04 2.71 2.87 2nsvA16 ASP 39 HB3 0.13 -0.22 0.23 -0.04 2.70 2.80 2nsvA16 VAL 40 H 0.05 0.08 0.18 -0.55 8.24 8.00 2nsvA16 VAL 40 HA -0.03 0.31 0.84 -0.75 4.13 4.50 2nsvA16 VAL 40 HB 0.01 0.07 0.07 -0.04 2.12 2.23 2nsvA16 VAL 40 HG13 0.01 0.01 0.11 -0.04 0.97 1.06 2nsvA16 VAL 40 HG23 -0.03 0.03 -0.01 -0.04 0.95 0.90 2nsvA16 VAL 41 H -0.04 0.10 0.17 -0.55 8.24 7.93 2nsvA16 VAL 41 HA -0.30 0.19 0.53 -0.75 4.13 3.80 2nsvA16 VAL 41 HB -0.30 -0.06 0.13 -0.04 2.12 1.85 2nsvA16 VAL 41 HG13 -1.00 0.04 -0.10 -0.04 0.97 -0.12 2nsvA16 VAL 41 HG23 -0.03 0.04 0.03 -0.04 0.95 0.95 2nsvA16 GLY 42 H -0.01 0.02 0.03 -0.55 8.43 7.93 2nsvA16 GLY 42 HA2 -0.30 0.14 0.33 -0.51 4.01 3.67 2nsvA16 GLY 42 HA3 0.37 -0.11 0.35 -0.51 4.01 4.11 2nsvA16 GLU 43 H -0.18 -0.05 -1.07 -0.55 8.60 6.75 2nsvA16 GLU 43 HA -0.36 0.44 0.64 -0.75 4.29 4.25 2nsvA16 GLU 43 HB2 -0.06 0.13 -0.07 -0.04 2.09 2.05 2nsvA16 GLU 43 HB3 -0.14 0.03 0.05 -0.04 1.99 1.89 2nsvA16 GLU 43 HG2 -0.31 -0.10 -0.17 -0.04 2.34 1.72 2nsvA16 GLU 43 HG3 -0.21 0.14 -0.31 -0.04 2.34 1.92 2nsvA16 GLN 44 H -0.24 0.51 0.11 -0.55 8.47 8.30 2nsvA16 GLN 44 HA -0.17 0.06 0.43 -0.75 4.36 3.92 2nsvA16 GLN 44 HB2 -0.12 -0.02 0.13 -0.04 2.15 2.10 2nsvA16 GLN 44 HB3 -0.14 0.09 0.19 -0.04 2.02 2.13 2nsvA16 GLN 44 HG2 -0.19 -0.09 0.03 -0.04 2.40 2.11 2nsvA16 GLN 44 HG3 -0.33 0.18 0.08 -0.04 2.39 2.28 2nsvA16 GLN 44 HE21 -0.08 0.00 -0.04 -0.04 6.97 6.81 2nsvA16 GLN 44 HE22 -0.09 -0.01 -0.02 -0.04 7.69 7.54 2nsvA16 ALA 45 H -0.49 0.67 -0.38 -0.55 8.40 7.65 2nsvA16 ALA 45 HA -0.20 0.11 0.62 -0.75 4.34 4.12 2nsvA16 ALA 45 HB3 -0.69 -0.00 -0.08 -0.04 1.41 0.61 2nsvA16 CYS 46 H -0.77 0.35 -0.23 -0.55 8.50 7.30 2nsvA16 CYS 46 HA -1.48 0.03 0.48 -0.75 4.58 2.85 2nsvA16 CYS 46 HB2 -2.08 0.09 0.21 -0.04 2.97 1.14 2nsvA16 CYS 46 HB3 -0.82 0.12 0.23 -0.04 2.97 2.46 2nsvA16 GLN 47 H -0.37 0.62 -0.21 -0.55 8.47 7.96 2nsvA16 GLN 47 HA -0.16 -0.01 0.35 -0.75 4.36 3.78 2nsvA16 GLN 47 HB2 -0.14 0.04 0.11 -0.04 2.15 2.11 2nsvA16 GLN 47 HB3 0.01 -0.03 -0.06 -0.04 2.02 1.90 2nsvA16 GLN 47 HG2 -0.28 -0.06 0.01 -0.04 2.40 2.03 2nsvA16 GLN 47 HG3 -0.26 0.12 -0.15 -0.04 2.39 2.06 2nsvA16 GLN 47 HE21 0.15 -0.04 -0.03 -0.04 6.97 7.01 2nsvA16 GLN 47 HE22 0.22 0.02 -0.03 -0.04 7.69 7.87 2nsvA16 MET 48 H -0.10 0.22 -0.51 -0.55 8.47 7.53 2nsvA16 MET 48 HA -0.00 0.06 0.41 -0.75 4.52 4.24 2nsvA16 MET 48 HB2 0.02 0.16 0.09 -0.04 2.15 2.38 2nsvA16 MET 48 HB3 0.04 -0.04 -0.04 -0.04 2.03 1.95 2nsvA16 MET 48 HG2 -0.02 -0.03 -0.00 -0.04 2.63 2.53 2nsvA16 MET 48 HG3 -0.02 0.02 0.06 -0.04 2.56 2.58 2nsvA16 MET 48 HE3 -0.01 -0.01 0.00 -0.04 2.10 2.04 2nsvA16 SER 49 H -0.03 0.17 -0.29 -0.55 8.46 7.77 2nsvA16 SER 49 HA 0.12 0.06 0.46 -0.75 4.49 4.38 2nsvA16 SER 49 HB2 0.13 0.02 0.15 -0.04 3.95 4.20 2nsvA16 SER 49 HB3 0.15 -0.03 -0.04 -0.04 3.93 3.98 2nsvA16 ALA 50 H -0.10 0.51 -0.30 -0.55 8.40 7.96 2nsvA16 ALA 50 HA -0.06 -0.06 0.26 -0.75 4.34 3.72 2nsvA16 ALA 50 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 2nsvA16 GLN 51 H 0.01 0.14 0.12 -0.55 8.47 8.19 2nsvA16 GLN 51 HA 0.02 0.19 0.80 -0.75 4.36 4.62 2nsvA16 GLN 51 HB2 0.04 0.19 0.11 -0.04 2.15 2.45 2nsvA16 GLN 51 HB3 0.03 -0.02 0.15 -0.04 2.02 2.14 2nsvA16 GLN 51 HG2 0.02 -0.07 0.06 -0.04 2.40 2.37 2nsvA16 GLN 51 HG3 0.03 0.02 0.04 -0.04 2.39 2.43 2nsvA16 GLN 51 HE21 0.03 -0.02 0.08 -0.04 6.97 7.01 2nsvA16 GLN 51 HE22 0.03 -0.03 0.04 -0.04 7.69 7.69 2nsvA16 CYS 52 H 0.03 0.29 -0.56 -0.55 8.50 7.71 2nsvA16 CYS 52 HA 0.02 0.27 0.75 -0.75 4.58 4.86 2nsvA16 CYS 52 HB2 0.02 -0.01 0.05 -0.04 2.97 2.99 2nsvA16 CYS 52 HB3 0.02 0.03 -0.02 -0.04 2.97 2.97