============================================================================= 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 5.851 -4.990 4.611 -99.200 -91.000 TRP6 5 1.020 6.911 -3.180 3.555 -99.200 -91.000 PHE 6 1.000 0.212 -6.151 -3.002 -99.200 -91.000 TYR 13 0.840 -3.278 -1.497 -9.009 -99.200 -91.000 TRP 20 1.040 5.243 1.928 -1.706 -99.200 -91.000 TRP6 20 1.020 5.587 1.464 0.570 -99.200 -91.000 TYR 31 0.840 -3.195 7.283 6.157 -99.200 -91.000 PHE 38 1.000 0.904 -1.081 1.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nsvA19 ASN 1 HA -0.43 0.02 0.22 -0.75 4.76 3.82 2nsvA19 ASN 1 HB2 -0.34 -0.02 0.12 -0.04 2.88 2.60 2nsvA19 ASN 1 HB3 -0.32 -0.09 0.02 -0.04 2.79 2.37 2nsvA19 ASN 1 HD21 -0.17 -0.04 0.03 -0.04 7.03 6.81 2nsvA19 ASN 1 HD22 -0.12 0.04 0.02 -0.04 7.74 7.64 2nsvA19 PRO 2 HA -1.55 0.04 0.44 -0.51 4.44 2.86 2nsvA19 PRO 2 HB2 0.17 0.04 -0.02 -0.04 2.28 2.43 2nsvA19 PRO 2 HB3 0.44 0.05 0.04 -0.04 2.02 2.51 2nsvA19 PRO 2 HG2 -0.20 -0.10 -0.15 -0.04 2.03 1.54 2nsvA19 PRO 2 HG3 -0.29 0.10 -0.03 -0.04 2.03 1.77 2nsvA19 PRO 2 HD2 -0.37 0.05 0.11 -0.04 3.68 3.43 2nsvA19 PRO 2 HD3 -0.51 0.22 0.12 -0.04 3.65 3.44 2nsvA19 GLU 3 H -0.47 0.03 -0.66 -0.55 8.60 6.95 2nsvA19 GLU 3 HA -0.05 0.08 0.35 -0.75 4.29 3.92 2nsvA19 GLU 3 HB2 -0.09 0.04 0.02 -0.04 2.09 2.02 2nsvA19 GLU 3 HB3 -0.16 -0.06 0.05 -0.04 1.99 1.79 2nsvA19 GLU 3 HG2 -0.34 -0.04 -0.04 -0.04 2.34 1.88 2nsvA19 GLU 3 HG3 -0.16 0.07 -0.13 -0.04 2.34 2.08 2nsvA19 ASP 4 H -0.50 0.18 -0.18 -0.55 8.40 7.35 2nsvA19 ASP 4 HA -0.02 0.08 0.44 -0.75 4.63 4.38 2nsvA19 ASP 4 HB2 -0.16 0.01 0.10 -0.04 2.71 2.63 2nsvA19 ASP 4 HB3 0.02 -0.04 -0.03 -0.04 2.70 2.62 2nsvA19 TRP 5 H -0.52 -0.02 -0.44 -0.55 7.97 6.44 2nsvA19 TRP 5 HA 0.15 0.07 0.74 -0.75 4.62 4.83 2nsvA19 TRP 5 HB2 0.32 0.10 0.16 -0.04 3.23 3.77 2nsvA19 TRP 5 HB3 0.16 -0.49 0.21 -0.04 3.23 3.06 2nsvA19 TRP 5 HD1 0.06 0.02 -0.27 -0.04 7.22 6.99 2nsvA19 TRP 5 HE1 0.02 0.03 -0.03 -0.04 10.20 10.17 2nsvA19 TRP 5 HE3 0.22 0.00 -0.03 -0.04 7.59 7.75 2nsvA19 TRP 5 HZ2 -0.02 0.01 -0.08 -0.04 7.44 7.31 2nsvA19 TRP 5 HZ3 -0.22 0.03 -0.14 -0.04 7.13 6.76 2nsvA19 TRP 5 HH2 -0.16 0.05 -0.14 -0.04 7.19 6.89 2nsvA19 PHE 6 H 0.84 -0.26 0.16 -0.55 8.34 8.53 2nsvA19 PHE 6 HA 0.28 0.18 0.33 -0.75 4.62 4.66 2nsvA19 PHE 6 HB2 0.47 -0.05 0.03 -0.04 3.15 3.56 2nsvA19 PHE 6 HB3 0.26 0.46 -0.30 -0.04 3.06 3.44 2nsvA19 PHE 6 HD2 -0.10 0.23 -0.04 -0.04 7.28 7.33 2nsvA19 PHE 6 HE2 0.01 0.01 -0.31 -0.04 7.38 7.05 2nsvA19 PHE 6 HZ 0.05 -0.10 -0.79 -0.04 7.32 6.43 2nsvA19 THR 7 H -0.18 0.15 -0.32 -0.55 8.28 7.38 2nsvA19 THR 7 HA -0.30 0.31 0.86 -0.75 4.39 4.51 2nsvA19 THR 7 HB -0.10 -0.02 -0.02 -0.04 4.32 4.14 2nsvA19 THR 7 HG23 0.03 0.02 -0.34 -0.04 1.22 0.89 2nsvA19 PRO 8 HA -0.34 0.17 0.41 -0.51 4.44 4.17 2nsvA19 PRO 8 HB2 -0.02 0.01 0.05 -0.04 2.28 2.27 2nsvA19 PRO 8 HB3 0.04 -0.03 -0.06 -0.04 2.02 1.94 2nsvA19 PRO 8 HG2 -0.08 0.01 0.01 -0.04 2.03 1.93 2nsvA19 PRO 8 HG3 0.03 0.06 -0.05 -0.04 2.03 2.03 2nsvA19 PRO 8 HD2 -0.26 0.04 0.18 -0.04 3.68 3.61 2nsvA19 PRO 8 HD3 -0.77 0.52 -0.04 -0.04 3.65 3.31 2nsvA19 ASP 9 H -0.17 0.05 -0.41 -0.55 8.40 7.32 2nsvA19 ASP 9 HA -0.05 0.14 0.48 -0.75 4.63 4.45 2nsvA19 ASP 9 HB2 -0.06 -0.02 -0.03 -0.04 2.71 2.55 2nsvA19 ASP 9 HB3 -0.04 0.02 0.03 -0.04 2.70 2.67 2nsvA19 THR 10 H -0.12 0.23 -0.48 -0.55 8.28 7.36 2nsvA19 THR 10 HA -0.04 0.18 0.78 -0.75 4.39 4.56 2nsvA19 THR 10 HB -0.04 -0.03 -0.10 -0.04 4.32 4.11 2nsvA19 THR 10 HG23 -0.06 0.03 0.01 -0.04 1.22 1.16 2nsvA19 CYS 11 H -0.06 0.40 -0.27 -0.55 8.50 8.02 2nsvA19 CYS 11 HA -0.03 0.13 0.64 -0.75 4.58 4.57 2nsvA19 CYS 11 HB2 -0.10 0.24 -0.18 -0.04 2.97 2.90 2nsvA19 CYS 11 HB3 0.06 0.05 -0.03 -0.04 2.97 3.01 2nsvA19 ALA 12 H -0.02 0.06 0.14 -0.55 8.40 8.03 2nsvA19 ALA 12 HA -0.07 0.19 0.65 -0.75 4.34 4.35 2nsvA19 ALA 12 HB3 -0.21 -0.01 0.06 -0.04 1.41 1.21 2nsvA19 TYR 13 H 0.11 -0.02 0.04 -0.55 8.29 7.87 2nsvA19 TYR 13 HA 0.06 0.12 0.62 -0.75 4.56 4.61 2nsvA19 TYR 13 HB2 0.14 0.03 0.06 -0.04 3.06 3.25 2nsvA19 TYR 13 HB3 0.10 -0.08 0.01 -0.04 2.98 2.97 2nsvA19 TYR 13 HD2 0.03 -0.02 0.01 -0.04 7.15 7.12 2nsvA19 TYR 13 HE2 0.01 0.04 -0.04 -0.04 6.85 6.81 2nsvA19 GLY 14 H 0.25 0.03 0.18 -0.55 8.43 8.34 2nsvA19 GLY 14 HA2 0.22 0.27 0.79 -0.51 4.01 4.78 2nsvA19 GLY 14 HA3 0.14 0.04 0.28 -0.51 4.01 3.97 2nsvA19 ASP 15 H 0.18 -0.02 0.07 -0.55 8.40 8.08 2nsvA19 ASP 15 HA 0.03 0.31 0.92 -0.75 4.63 5.13 2nsvA19 ASP 15 HB2 -0.11 -0.16 0.03 -0.04 2.71 2.43 2nsvA19 ASP 15 HB3 -0.08 -0.02 0.12 -0.04 2.70 2.67 2nsvA19 SER 16 H -0.26 0.20 0.14 -0.55 8.46 8.00 2nsvA19 SER 16 HA -1.88 0.23 0.57 -0.75 4.49 2.65 2nsvA19 SER 16 HB2 -0.22 -0.03 -0.14 -0.04 3.95 3.53 2nsvA19 SER 16 HB3 -0.31 0.28 -0.09 -0.04 3.93 3.77 2nsvA19 ASN 17 H -0.20 0.06 0.03 -0.55 8.53 7.87 2nsvA19 ASN 17 HA -0.11 0.17 0.41 -0.75 4.76 4.47 2nsvA19 ASN 17 HB2 -0.10 -0.10 0.12 -0.04 2.88 2.76 2nsvA19 ASN 17 HB3 -0.09 0.10 -0.01 -0.04 2.79 2.75 2nsvA19 ASN 17 HD21 -0.08 -0.01 0.06 -0.04 7.03 6.95 2nsvA19 ASN 17 HD22 -0.09 0.07 0.04 -0.04 7.74 7.71 2nsvA19 THR 18 H -0.16 0.04 -0.14 -0.55 8.28 7.46 2nsvA19 THR 18 HA -0.14 0.14 0.40 -0.75 4.39 4.02 2nsvA19 THR 18 HB -0.13 -0.03 0.07 -0.04 4.32 4.19 2nsvA19 THR 18 HG23 -0.44 0.01 -0.12 -0.04 1.22 0.63 2nsvA19 ALA 19 H -0.34 0.09 -0.64 -0.55 8.40 6.95 2nsvA19 ALA 19 HA -0.39 0.02 0.33 -0.75 4.34 3.55 2nsvA19 ALA 19 HB3 -0.35 -0.01 0.09 -0.04 1.41 1.10 2nsvA19 TRP 20 H 0.04 0.69 -0.07 -0.55 7.97 8.08 2nsvA19 TRP 20 HA 0.25 0.04 0.33 -0.75 4.62 4.49 2nsvA19 TRP 20 HB2 0.36 -0.03 0.13 -0.04 3.23 3.65 2nsvA19 TRP 20 HB3 0.03 0.06 0.20 -0.04 3.23 3.48 2nsvA19 TRP 20 HD1 0.05 0.04 -0.44 -0.04 7.22 6.83 2nsvA19 TRP 20 HE1 0.06 0.04 -0.04 -0.04 10.20 10.22 2nsvA19 TRP 20 HE3 0.40 -0.03 0.01 -0.04 7.59 7.93 2nsvA19 TRP 20 HZ2 0.03 0.03 -0.06 -0.04 7.44 7.40 2nsvA19 TRP 20 HZ3 -0.07 -0.09 -0.11 -0.04 7.13 6.83 2nsvA19 TRP 20 HH2 -0.09 0.04 -0.44 -0.04 7.19 6.66 2nsvA19 THR 21 H 0.18 0.58 -0.23 -0.55 8.28 8.26 2nsvA19 THR 21 HA 0.24 0.06 0.37 -0.75 4.39 4.32 2nsvA19 THR 21 HB -0.00 0.05 0.21 -0.04 4.32 4.54 2nsvA19 THR 21 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.02 2nsvA19 THR 22 H -0.12 0.80 -0.02 -0.55 8.28 8.39 2nsvA19 THR 22 HA -0.01 -0.02 0.27 -0.75 4.39 3.88 2nsvA19 THR 22 HB -0.31 0.08 0.11 -0.04 4.32 4.16 2nsvA19 THR 22 HG23 0.19 -0.03 -0.01 -0.04 1.22 1.32 2nsvA19 CYS 23 H -0.03 0.21 -1.07 -0.55 8.50 7.06 2nsvA19 CYS 23 HA -0.02 -0.01 0.60 -0.75 4.58 4.39 2nsvA19 CYS 23 HB2 -0.07 0.13 0.14 -0.04 2.97 3.13 2nsvA19 CYS 23 HB3 -0.10 -0.06 -0.10 -0.04 2.97 2.67 2nsvA19 THR 24 H -0.06 0.64 0.13 -0.55 8.28 8.44 2nsvA19 THR 24 HA -0.08 -0.02 0.60 -0.75 4.39 4.13 2nsvA19 THR 24 HB 0.07 -0.05 0.25 -0.04 4.32 4.54 2nsvA19 THR 24 HG23 -0.38 0.01 -0.07 -0.04 1.22 0.74 2nsvA19 THR 25 H -0.01 0.47 -0.48 -0.55 8.28 7.71 2nsvA19 THR 25 HA 0.02 0.17 0.78 -0.75 4.39 4.61 2nsvA19 THR 25 HB 0.02 -0.02 -0.04 -0.04 4.32 4.25 2nsvA19 THR 25 HG23 0.02 0.02 -0.34 -0.04 1.22 0.89 2nsvA19 PRO 26 HA 0.02 0.01 0.61 -0.51 4.44 4.57 2nsvA19 PRO 26 HB2 0.01 -0.00 0.05 -0.04 2.28 2.30 2nsvA19 PRO 26 HB3 0.02 0.06 0.14 -0.04 2.02 2.19 2nsvA19 PRO 26 HG2 0.02 -0.01 0.14 -0.04 2.03 2.13 2nsvA19 PRO 26 HG3 0.02 0.05 0.12 -0.04 2.03 2.17 2nsvA19 PRO 26 HD2 0.02 0.07 0.21 -0.04 3.68 3.93 2nsvA19 PRO 26 HD3 0.02 0.21 0.23 -0.04 3.65 4.07 2nsvA19 GLY 27 H 0.02 0.16 0.17 -0.55 8.43 8.23 2nsvA19 GLY 27 HA2 0.02 0.13 0.45 -0.51 4.01 4.10 2nsvA19 GLY 27 HA3 0.02 -0.02 0.36 -0.51 4.01 3.86 2nsvA19 GLN 28 H 0.02 0.07 0.18 -0.55 8.47 8.19 2nsvA19 GLN 28 HA 0.02 0.29 1.05 -0.75 4.36 4.96 2nsvA19 GLN 28 HB2 0.02 -0.01 0.09 -0.04 2.15 2.21 2nsvA19 GLN 28 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 2nsvA19 GLN 28 HG2 0.01 0.03 0.02 -0.04 2.40 2.42 2nsvA19 GLN 28 HG3 0.01 0.03 -0.28 -0.04 2.39 2.11 2nsvA19 GLN 28 HE21 0.01 -0.09 -0.03 -0.04 6.97 6.82 2nsvA19 GLN 28 HE22 0.01 0.03 -0.00 -0.04 7.69 7.69 2nsvA19 THR 29 H 0.03 0.05 0.06 -0.55 8.28 7.87 2nsvA19 THR 29 HA 0.04 0.19 0.88 -0.75 4.39 4.76 2nsvA19 THR 29 HB 0.03 -0.00 0.10 -0.04 4.32 4.41 2nsvA19 THR 29 HG23 0.02 0.03 -0.26 -0.04 1.22 0.96 2nsvA19 CYS 30 H 0.04 0.18 -0.24 -0.55 8.50 7.94 2nsvA19 CYS 30 HA 0.02 0.31 0.54 -0.75 4.58 4.69 2nsvA19 CYS 30 HB2 0.02 0.27 0.18 -0.04 2.97 3.39 2nsvA19 CYS 30 HB3 0.05 -0.14 0.12 -0.04 2.97 2.95 2nsvA19 TYR 31 H 0.15 0.13 0.02 -0.55 8.29 8.04 2nsvA19 TYR 31 HA -0.04 0.17 0.36 -0.75 4.56 4.30 2nsvA19 TYR 31 HB2 -0.03 0.05 0.07 -0.04 3.06 3.11 2nsvA19 TYR 31 HB3 -0.02 -0.03 0.03 -0.04 2.98 2.92 2nsvA19 TYR 31 HD2 -0.03 0.02 -0.19 -0.04 7.15 6.91 2nsvA19 TYR 31 HE2 -0.03 0.02 -0.04 -0.04 6.85 6.76 2nsvA19 THR 32 H 0.12 -0.03 -0.55 -0.55 8.28 7.27 2nsvA19 THR 32 HA 0.09 0.14 0.40 -0.75 4.39 4.26 2nsvA19 THR 32 HB 0.06 -0.14 0.07 -0.04 4.32 4.27 2nsvA19 THR 32 HG23 0.03 0.02 -0.11 -0.04 1.22 1.13 2nsvA19 CYS 33 H 0.01 0.56 -0.26 -0.55 8.50 8.26 2nsvA19 CYS 33 HA -0.00 0.01 0.48 -0.75 4.58 4.32 2nsvA19 CYS 33 HB2 0.02 -0.08 0.16 -0.04 2.97 3.03 2nsvA19 CYS 33 HB3 0.00 0.38 0.31 -0.04 2.97 3.63 2nsvA19 CYS 34 H -0.07 0.25 -0.66 -0.55 8.50 7.46 2nsvA19 CYS 34 HA 0.21 0.04 0.30 -0.75 4.58 4.38 2nsvA19 CYS 34 HB2 -0.35 0.21 0.05 -0.04 2.97 2.84 2nsvA19 CYS 34 HB3 -0.26 -0.09 0.02 -0.04 2.97 2.60 2nsvA19 SER 35 H -0.04 0.33 -0.89 -0.55 8.46 7.31 2nsvA19 SER 35 HA 0.01 0.14 0.81 -0.75 4.49 4.70 2nsvA19 SER 35 HB2 -0.13 -0.02 -0.05 -0.04 3.95 3.71 2nsvA19 SER 35 HB3 -0.03 0.14 0.08 -0.04 3.93 4.08 2nsvA19 SER 36 H -0.00 0.23 -0.22 -0.55 8.46 7.92 2nsvA19 SER 36 HA 0.00 0.25 1.02 -0.75 4.49 5.00 2nsvA19 SER 36 HB2 -0.00 -0.02 0.19 -0.04 3.95 4.07 2nsvA19 SER 36 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.91 2nsvA19 CYS 37 H -0.10 0.62 0.16 -0.55 8.50 8.63 2nsvA19 CYS 37 HA -0.08 0.23 0.65 -0.75 4.58 4.63 2nsvA19 CYS 37 HB2 -0.20 0.16 0.09 -0.04 2.97 2.97 2nsvA19 CYS 37 HB3 -0.25 -0.08 0.10 -0.04 2.97 2.70 2nsvA19 PHE 38 H 0.05 0.42 -0.95 -0.55 8.34 7.31 2nsvA19 PHE 38 HA 0.18 -0.14 0.53 -0.75 4.62 4.44 2nsvA19 PHE 38 HB2 -0.01 0.39 -0.47 -0.04 3.15 3.02 2nsvA19 PHE 38 HB3 0.05 -0.42 -0.31 -0.04 3.06 2.34 2nsvA19 PHE 38 HD2 0.16 -0.17 0.09 -0.04 7.28 7.31 2nsvA19 PHE 38 HE2 0.14 -0.02 0.00 -0.04 7.38 7.46 2nsvA19 PHE 38 HZ 0.49 -0.08 0.03 -0.04 7.32 7.72 2nsvA19 ASP 39 H 0.28 -0.21 0.03 -0.55 8.40 7.95 2nsvA19 ASP 39 HA 0.08 0.42 0.95 -0.75 4.63 5.33 2nsvA19 ASP 39 HB2 0.10 0.14 -0.01 -0.04 2.71 2.89 2nsvA19 ASP 39 HB3 0.13 -0.21 0.24 -0.04 2.70 2.82 2nsvA19 VAL 40 H 0.05 0.08 0.19 -0.55 8.24 8.01 2nsvA19 VAL 40 HA -0.03 0.32 0.83 -0.75 4.13 4.49 2nsvA19 VAL 40 HB 0.00 0.07 0.08 -0.04 2.12 2.23 2nsvA19 VAL 40 HG13 -0.00 0.01 0.11 -0.04 0.97 1.05 2nsvA19 VAL 40 HG23 -0.03 0.03 -0.02 -0.04 0.95 0.89 2nsvA19 VAL 41 H -0.06 0.10 0.18 -0.55 8.24 7.91 2nsvA19 VAL 41 HA -0.37 0.20 0.54 -0.75 4.13 3.75 2nsvA19 VAL 41 HB -0.59 -0.04 0.09 -0.04 2.12 1.54 2nsvA19 VAL 41 HG13 -1.04 0.04 -0.06 -0.04 0.97 -0.13 2nsvA19 VAL 41 HG23 -0.05 0.03 0.04 -0.04 0.95 0.93 2nsvA19 GLY 42 H 0.01 -0.01 0.03 -0.55 8.43 7.91 2nsvA19 GLY 42 HA2 -0.26 0.15 0.36 -0.51 4.01 3.75 2nsvA19 GLY 42 HA3 0.26 -0.11 0.37 -0.51 4.01 4.02 2nsvA19 GLU 43 H -0.14 -0.02 -0.84 -0.55 8.60 7.05 2nsvA19 GLU 43 HA -0.27 0.32 0.66 -0.75 4.29 4.24 2nsvA19 GLU 43 HB2 -0.02 0.06 -0.04 -0.04 2.09 2.05 2nsvA19 GLU 43 HB3 -0.11 0.04 -0.01 -0.04 1.99 1.87 2nsvA19 GLU 43 HG2 -0.32 -0.13 -0.09 -0.04 2.34 1.76 2nsvA19 GLU 43 HG3 -0.18 0.08 -0.38 -0.04 2.34 1.83 2nsvA19 GLN 44 H -0.24 0.41 -0.05 -0.55 8.47 8.04 2nsvA19 GLN 44 HA -0.15 0.06 0.43 -0.75 4.36 3.94 2nsvA19 GLN 44 HB2 -0.25 -0.09 0.24 -0.04 2.15 2.00 2nsvA19 GLN 44 HB3 -0.16 -0.04 0.07 -0.04 2.02 1.85 2nsvA19 GLN 44 HG2 -0.11 -0.04 0.09 -0.04 2.40 2.31 2nsvA19 GLN 44 HG3 -0.11 -0.05 0.02 -0.04 2.39 2.21 2nsvA19 GLN 44 HE21 -0.05 0.02 0.01 -0.04 6.97 6.90 2nsvA19 GLN 44 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.61 2nsvA19 ALA 45 H -0.48 0.76 -0.27 -0.55 8.40 7.87 2nsvA19 ALA 45 HA -0.17 0.11 0.63 -0.75 4.34 4.15 2nsvA19 ALA 45 HB3 -0.55 -0.02 -0.04 -0.04 1.41 0.77 2nsvA19 CYS 46 H -0.64 0.39 -0.16 -0.55 8.50 7.53 2nsvA19 CYS 46 HA -1.25 0.03 0.39 -0.75 4.58 2.99 2nsvA19 CYS 46 HB2 -1.38 0.12 0.20 -0.04 2.97 1.88 2nsvA19 CYS 46 HB3 -0.52 0.07 0.17 -0.04 2.97 2.64 2nsvA19 GLN 47 H -0.30 0.70 -0.27 -0.55 8.47 8.05 2nsvA19 GLN 47 HA -0.11 -0.02 0.33 -0.75 4.36 3.81 2nsvA19 GLN 47 HB2 -0.12 0.06 0.15 -0.04 2.15 2.19 2nsvA19 GLN 47 HB3 0.02 -0.05 -0.06 -0.04 2.02 1.88 2nsvA19 GLN 47 HG2 -0.26 -0.08 0.02 -0.04 2.40 2.04 2nsvA19 GLN 47 HG3 -0.23 0.08 -0.09 -0.04 2.39 2.11 2nsvA19 GLN 47 HE21 0.17 -0.04 -0.02 -0.04 6.97 7.04 2nsvA19 GLN 47 HE22 0.25 0.01 -0.01 -0.04 7.69 7.90 2nsvA19 MET 48 H -0.08 0.25 -0.57 -0.55 8.47 7.52 2nsvA19 MET 48 HA 0.01 0.07 0.49 -0.75 4.52 4.33 2nsvA19 MET 48 HB2 0.02 0.19 0.12 -0.04 2.15 2.44 2nsvA19 MET 48 HB3 0.04 -0.05 -0.01 -0.04 2.03 1.96 2nsvA19 MET 48 HG2 -0.01 -0.04 0.01 -0.04 2.63 2.55 2nsvA19 MET 48 HG3 -0.04 0.20 0.10 -0.04 2.56 2.79 2nsvA19 MET 48 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.05 2nsvA19 SER 49 H -0.04 0.27 -0.25 -0.55 8.46 7.90 2nsvA19 SER 49 HA 0.10 0.12 0.63 -0.75 4.49 4.58 2nsvA19 SER 49 HB2 0.17 0.03 0.10 -0.04 3.95 4.21 2nsvA19 SER 49 HB3 0.24 -0.04 0.14 -0.04 3.93 4.23 2nsvA19 ALA 50 H -0.03 0.18 -0.78 -0.55 8.40 7.21 2nsvA19 ALA 50 HA -0.06 0.00 0.31 -0.75 4.34 3.84 2nsvA19 ALA 50 HB3 0.08 -0.03 0.11 -0.04 1.41 1.54 2nsvA19 GLN 51 H -0.00 0.36 0.23 -0.55 8.47 8.52 2nsvA19 GLN 51 HA 0.02 0.14 0.71 -0.75 4.36 4.48 2nsvA19 GLN 51 HB2 0.04 0.19 0.11 -0.04 2.15 2.46 2nsvA19 GLN 51 HB3 0.03 -0.02 0.19 -0.04 2.02 2.18 2nsvA19 GLN 51 HG2 0.03 0.03 -0.04 -0.04 2.40 2.37 2nsvA19 GLN 51 HG3 0.04 -0.01 0.00 -0.04 2.39 2.38 2nsvA19 GLN 51 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 2nsvA19 GLN 51 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.61 2nsvA19 CYS 52 H 0.02 0.35 -0.43 -0.55 8.50 7.90 2nsvA19 CYS 52 HA 0.02 0.21 0.46 -0.75 4.58 4.51 2nsvA19 CYS 52 HB2 0.02 0.04 0.03 -0.04 2.97 3.02 2nsvA19 CYS 52 HB3 0.03 -0.06 0.03 -0.04 2.97 2.92