============================================================================= 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 5.864 -5.105 4.609 -99.200 -91.000 TRP6 5 1.020 6.805 -3.261 3.501 -99.200 -91.000 PHE 6 1.000 0.039 -6.112 -2.943 -99.200 -91.000 TYR 13 0.840 -3.750 -0.579 -7.440 -99.200 -91.000 TRP 20 1.040 5.212 1.906 -1.469 -99.200 -91.000 TRP6 20 1.020 5.462 1.404 0.810 -99.200 -91.000 TYR 31 0.840 -3.252 7.625 5.717 -99.200 -91.000 PHE 38 1.000 0.671 -1.228 1.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nsvA12 ASN 1 HA -0.44 0.04 0.18 -0.75 4.76 3.79 2nsvA12 ASN 1 HB2 -0.25 0.06 0.06 -0.04 2.88 2.71 2nsvA12 ASN 1 HB3 -0.34 -0.26 -0.05 -0.04 2.79 2.10 2nsvA12 ASN 1 HD21 -0.18 -0.05 0.01 -0.04 7.03 6.77 2nsvA12 ASN 1 HD22 -0.15 0.01 0.02 -0.04 7.74 7.58 2nsvA12 PRO 2 HA -1.42 0.07 0.46 -0.51 4.44 3.04 2nsvA12 PRO 2 HB2 0.27 0.05 -0.05 -0.04 2.28 2.51 2nsvA12 PRO 2 HB3 0.54 0.05 0.05 -0.04 2.02 2.62 2nsvA12 PRO 2 HG2 -0.11 -0.15 -0.34 -0.04 2.03 1.39 2nsvA12 PRO 2 HG3 -0.06 0.12 -0.06 -0.04 2.03 1.98 2nsvA12 PRO 2 HD2 -0.30 0.06 0.09 -0.04 3.68 3.49 2nsvA12 PRO 2 HD3 -0.45 0.20 0.11 -0.04 3.65 3.47 2nsvA12 GLU 3 H -0.41 0.08 -0.62 -0.55 8.60 7.10 2nsvA12 GLU 3 HA -0.04 0.08 0.34 -0.75 4.29 3.92 2nsvA12 GLU 3 HB2 -0.09 0.04 0.06 -0.04 2.09 2.06 2nsvA12 GLU 3 HB3 -0.14 -0.07 0.05 -0.04 1.99 1.79 2nsvA12 GLU 3 HG2 -0.21 0.01 -0.04 -0.04 2.34 2.05 2nsvA12 GLU 3 HG3 -0.30 -0.00 -0.13 -0.04 2.34 1.86 2nsvA12 ASP 4 H -0.70 0.21 -0.43 -0.55 8.40 6.93 2nsvA12 ASP 4 HA -0.08 0.15 0.63 -0.75 4.63 4.58 2nsvA12 ASP 4 HB2 -0.32 0.05 0.06 -0.04 2.71 2.46 2nsvA12 ASP 4 HB3 -0.31 -0.05 -0.06 -0.04 2.70 2.24 2nsvA12 TRP 5 H -0.38 0.18 -0.37 -0.55 7.97 6.84 2nsvA12 TRP 5 HA 0.15 0.14 0.89 -0.75 4.62 5.04 2nsvA12 TRP 5 HB2 0.31 0.02 0.24 -0.04 3.23 3.76 2nsvA12 TRP 5 HB3 0.17 -0.42 0.24 -0.04 3.23 3.18 2nsvA12 TRP 5 HD1 0.06 0.14 -0.38 -0.04 7.22 7.00 2nsvA12 TRP 5 HE1 0.02 0.06 -0.07 -0.04 10.20 10.17 2nsvA12 TRP 5 HE3 0.18 -0.03 0.01 -0.04 7.59 7.72 2nsvA12 TRP 5 HZ2 -0.04 0.02 -0.07 -0.04 7.44 7.31 2nsvA12 TRP 5 HZ3 -0.40 0.02 -0.13 -0.04 7.13 6.58 2nsvA12 TRP 5 HH2 -0.25 0.04 -0.13 -0.04 7.19 6.80 2nsvA12 PHE 6 H 0.88 -0.26 0.21 -0.55 8.34 8.62 2nsvA12 PHE 6 HA 0.34 0.23 0.51 -0.75 4.62 4.94 2nsvA12 PHE 6 HB2 0.61 -0.07 0.03 -0.04 3.15 3.67 2nsvA12 PHE 6 HB3 0.27 0.40 -0.26 -0.04 3.06 3.43 2nsvA12 PHE 6 HD2 -0.07 0.21 -0.05 -0.04 7.28 7.33 2nsvA12 PHE 6 HE2 0.03 0.03 -0.32 -0.04 7.38 7.08 2nsvA12 PHE 6 HZ 0.06 -0.01 -0.79 -0.04 7.32 6.54 2nsvA12 THR 7 H -0.19 0.19 -0.35 -0.55 8.28 7.38 2nsvA12 THR 7 HA -0.33 0.32 0.86 -0.75 4.39 4.48 2nsvA12 THR 7 HB -0.12 -0.02 -0.08 -0.04 4.32 4.07 2nsvA12 THR 7 HG23 0.01 0.01 -0.31 -0.04 1.22 0.89 2nsvA12 PRO 8 HA -0.30 0.23 0.43 -0.51 4.44 4.29 2nsvA12 PRO 8 HB2 -0.04 0.00 0.09 -0.04 2.28 2.30 2nsvA12 PRO 8 HB3 0.06 0.03 -0.03 -0.04 2.02 2.04 2nsvA12 PRO 8 HG2 -0.12 0.01 -0.00 -0.04 2.03 1.87 2nsvA12 PRO 8 HG3 -0.09 0.04 -0.04 -0.04 2.03 1.90 2nsvA12 PRO 8 HD2 -0.30 0.06 0.14 -0.04 3.68 3.54 2nsvA12 PRO 8 HD3 -0.89 0.39 -0.15 -0.04 3.65 2.96 2nsvA12 ASP 9 H -0.19 0.01 -0.65 -0.55 8.40 7.01 2nsvA12 ASP 9 HA -0.06 0.20 0.66 -0.75 4.63 4.68 2nsvA12 ASP 9 HB2 -0.08 -0.04 -0.00 -0.04 2.71 2.54 2nsvA12 ASP 9 HB3 -0.06 0.02 -0.08 -0.04 2.70 2.54 2nsvA12 THR 10 H -0.13 0.32 -0.42 -0.55 8.28 7.50 2nsvA12 THR 10 HA -0.05 0.13 0.61 -0.75 4.39 4.33 2nsvA12 THR 10 HB -0.05 0.01 -0.18 -0.04 4.32 4.06 2nsvA12 THR 10 HG23 -0.07 0.05 -0.06 -0.04 1.22 1.10 2nsvA12 CYS 11 H -0.07 0.36 -0.08 -0.55 8.50 8.17 2nsvA12 CYS 11 HA -0.08 0.16 0.63 -0.75 4.58 4.54 2nsvA12 CYS 11 HB2 -0.06 0.13 -0.18 -0.04 2.97 2.82 2nsvA12 CYS 11 HB3 0.07 0.03 0.00 -0.04 2.97 3.03 2nsvA12 ALA 12 H -0.23 0.13 0.16 -0.55 8.40 7.91 2nsvA12 ALA 12 HA -0.11 0.16 0.58 -0.75 4.34 4.21 2nsvA12 ALA 12 HB3 -0.35 0.00 0.07 -0.04 1.41 1.09 2nsvA12 TYR 13 H -0.15 0.02 -0.03 -0.55 8.29 7.58 2nsvA12 TYR 13 HA 0.06 0.08 0.62 -0.75 4.56 4.56 2nsvA12 TYR 13 HB2 0.16 0.05 0.03 -0.04 3.06 3.26 2nsvA12 TYR 13 HB3 0.05 -0.07 -0.00 -0.04 2.98 2.91 2nsvA12 TYR 13 HD2 0.01 0.01 -0.05 -0.04 7.15 7.08 2nsvA12 TYR 13 HE2 -0.00 0.04 -0.08 -0.04 6.85 6.77 2nsvA12 GLY 14 H 0.21 0.04 0.18 -0.55 8.43 8.31 2nsvA12 GLY 14 HA2 0.20 0.27 0.74 -0.51 4.01 4.71 2nsvA12 GLY 14 HA3 0.14 0.03 0.30 -0.51 4.01 3.96 2nsvA12 ASP 15 H 0.14 -0.03 0.06 -0.55 8.40 8.03 2nsvA12 ASP 15 HA 0.08 0.27 0.78 -0.75 4.63 5.02 2nsvA12 ASP 15 HB2 -0.09 -0.19 -0.01 -0.04 2.71 2.38 2nsvA12 ASP 15 HB3 -0.04 -0.00 0.11 -0.04 2.70 2.73 2nsvA12 SER 16 H -0.13 0.17 0.15 -0.55 8.46 8.11 2nsvA12 SER 16 HA -1.98 0.25 0.59 -0.75 4.49 2.60 2nsvA12 SER 16 HB2 -0.08 0.11 -0.13 -0.04 3.95 3.81 2nsvA12 SER 16 HB3 0.12 0.15 -0.03 -0.04 3.93 4.14 2nsvA12 ASN 17 H -0.15 0.08 0.08 -0.55 8.53 8.00 2nsvA12 ASN 17 HA -0.09 0.16 0.41 -0.75 4.76 4.48 2nsvA12 ASN 17 HB2 -0.09 -0.05 0.15 -0.04 2.88 2.86 2nsvA12 ASN 17 HB3 -0.07 0.09 -0.07 -0.04 2.79 2.69 2nsvA12 ASN 17 HD21 -0.08 -0.02 0.05 -0.04 7.03 6.93 2nsvA12 ASN 17 HD22 -0.11 0.06 0.03 -0.04 7.74 7.69 2nsvA12 THR 18 H -0.12 0.01 -0.20 -0.55 8.28 7.42 2nsvA12 THR 18 HA -0.09 0.16 0.42 -0.75 4.39 4.13 2nsvA12 THR 18 HB -0.08 -0.04 0.05 -0.04 4.32 4.21 2nsvA12 THR 18 HG23 -0.16 0.03 -0.15 -0.04 1.22 0.90 2nsvA12 ALA 19 H -0.29 0.07 -0.67 -0.55 8.40 6.97 2nsvA12 ALA 19 HA -0.58 0.02 0.30 -0.75 4.34 3.34 2nsvA12 ALA 19 HB3 -0.39 -0.00 0.08 -0.04 1.41 1.06 2nsvA12 TRP 20 H 0.12 0.63 -0.11 -0.55 7.97 8.06 2nsvA12 TRP 20 HA 0.34 0.04 0.34 -0.75 4.62 4.58 2nsvA12 TRP 20 HB2 0.34 -0.03 0.11 -0.04 3.23 3.62 2nsvA12 TRP 20 HB3 0.05 0.05 0.16 -0.04 3.23 3.45 2nsvA12 TRP 20 HD1 0.05 0.05 -0.51 -0.04 7.22 6.76 2nsvA12 TRP 20 HE1 0.04 0.04 -0.07 -0.04 10.20 10.18 2nsvA12 TRP 20 HE3 0.11 -0.05 0.01 -0.04 7.59 7.63 2nsvA12 TRP 20 HZ2 0.01 0.04 -0.06 -0.04 7.44 7.39 2nsvA12 TRP 20 HZ3 -0.25 -0.07 -0.05 -0.04 7.13 6.72 2nsvA12 TRP 20 HH2 -0.15 0.00 -0.52 -0.04 7.19 6.48 2nsvA12 THR 21 H 0.19 0.48 -0.26 -0.55 8.28 8.15 2nsvA12 THR 21 HA 0.25 0.06 0.39 -0.75 4.39 4.33 2nsvA12 THR 21 HB 0.01 0.05 0.25 -0.04 4.32 4.59 2nsvA12 THR 21 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.03 2nsvA12 THR 22 H -0.14 0.96 -0.05 -0.55 8.28 8.50 2nsvA12 THR 22 HA -0.06 0.00 0.29 -0.75 4.39 3.86 2nsvA12 THR 22 HB -0.74 0.03 0.06 -0.04 4.32 3.63 2nsvA12 THR 22 HG23 -0.09 -0.03 -0.01 -0.04 1.22 1.04 2nsvA12 CYS 23 H -0.03 0.22 -0.91 -0.55 8.50 7.23 2nsvA12 CYS 23 HA 0.02 -0.01 0.61 -0.75 4.58 4.44 2nsvA12 CYS 23 HB2 0.00 0.12 0.18 -0.04 2.97 3.23 2nsvA12 CYS 23 HB3 -0.11 -0.05 -0.01 -0.04 2.97 2.76 2nsvA12 THR 24 H -0.02 0.54 0.00 -0.55 8.28 8.26 2nsvA12 THR 24 HA -0.04 -0.02 0.59 -0.75 4.39 4.16 2nsvA12 THR 24 HB 0.09 -0.05 0.16 -0.04 4.32 4.49 2nsvA12 THR 24 HG23 -0.15 -0.02 -0.11 -0.04 1.22 0.90 2nsvA12 THR 25 H 0.01 0.52 -0.15 -0.55 8.28 8.11 2nsvA12 THR 25 HA 0.02 0.11 0.55 -0.75 4.39 4.32 2nsvA12 THR 25 HB 0.02 -0.01 -0.01 -0.04 4.32 4.27 2nsvA12 THR 25 HG23 0.02 0.04 -0.28 -0.04 1.22 0.96 2nsvA12 PRO 26 HA 0.02 0.02 0.61 -0.51 4.44 4.57 2nsvA12 PRO 26 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 2nsvA12 PRO 26 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 2nsvA12 PRO 26 HG2 0.02 0.00 0.13 -0.04 2.03 2.14 2nsvA12 PRO 26 HG3 0.02 0.06 0.10 -0.04 2.03 2.16 2nsvA12 PRO 26 HD2 0.02 0.10 0.19 -0.04 3.68 3.95 2nsvA12 PRO 26 HD3 0.02 0.17 0.20 -0.04 3.65 4.00 2nsvA12 GLY 27 H 0.02 0.19 0.24 -0.55 8.43 8.33 2nsvA12 GLY 27 HA2 0.02 0.15 0.47 -0.51 4.01 4.14 2nsvA12 GLY 27 HA3 0.03 0.01 0.31 -0.51 4.01 3.85 2nsvA12 GLN 28 H 0.03 0.13 0.16 -0.55 8.47 8.23 2nsvA12 GLN 28 HA 0.02 0.25 0.88 -0.75 4.36 4.75 2nsvA12 GLN 28 HB2 0.01 0.04 0.07 -0.04 2.15 2.23 2nsvA12 GLN 28 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 2nsvA12 GLN 28 HG2 0.02 -0.01 -0.11 -0.04 2.40 2.26 2nsvA12 GLN 28 HG3 0.01 0.03 0.09 -0.04 2.39 2.48 2nsvA12 GLN 28 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 2nsvA12 GLN 28 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 2nsvA12 THR 29 H 0.03 0.10 0.01 -0.55 8.28 7.87 2nsvA12 THR 29 HA 0.05 0.21 0.89 -0.75 4.39 4.78 2nsvA12 THR 29 HB 0.02 -0.02 0.04 -0.04 4.32 4.32 2nsvA12 THR 29 HG23 0.02 0.04 -0.17 -0.04 1.22 1.07 2nsvA12 CYS 30 H 0.05 0.23 -0.27 -0.55 8.50 7.97 2nsvA12 CYS 30 HA 0.04 0.27 0.58 -0.75 4.58 4.71 2nsvA12 CYS 30 HB2 0.03 0.15 0.20 -0.04 2.97 3.31 2nsvA12 CYS 30 HB3 0.05 -0.16 0.14 -0.04 2.97 2.96 2nsvA12 TYR 31 H 0.16 0.11 0.02 -0.55 8.29 8.03 2nsvA12 TYR 31 HA -0.04 0.23 0.60 -0.75 4.56 4.59 2nsvA12 TYR 31 HB2 -0.03 0.04 0.05 -0.04 3.06 3.08 2nsvA12 TYR 31 HB3 -0.02 -0.02 0.05 -0.04 2.98 2.95 2nsvA12 TYR 31 HD2 -0.03 0.05 -0.15 -0.04 7.15 6.98 2nsvA12 TYR 31 HE2 -0.03 0.02 -0.01 -0.04 6.85 6.80 2nsvA12 THR 32 H 0.08 -0.05 -0.58 -0.55 8.28 7.18 2nsvA12 THR 32 HA -0.00 0.21 0.65 -0.75 4.39 4.49 2nsvA12 THR 32 HB 0.05 -0.12 0.08 -0.04 4.32 4.29 2nsvA12 THR 32 HG23 0.02 0.03 -0.07 -0.04 1.22 1.16 2nsvA12 CYS 33 H 0.01 0.35 -0.31 -0.55 8.50 7.99 2nsvA12 CYS 33 HA -0.01 0.09 0.38 -0.75 4.58 4.29 2nsvA12 CYS 33 HB2 0.06 -0.07 0.00 -0.04 2.97 2.93 2nsvA12 CYS 33 HB3 0.04 0.13 0.17 -0.04 2.97 3.27 2nsvA12 CYS 34 H -0.04 0.28 -0.31 -0.55 8.50 7.88 2nsvA12 CYS 34 HA 0.15 0.04 0.19 -0.75 4.58 4.21 2nsvA12 CYS 34 HB2 -0.20 0.13 -0.10 -0.04 2.97 2.75 2nsvA12 CYS 34 HB3 0.09 -0.06 -0.03 -0.04 2.97 2.92 2nsvA12 SER 35 H -0.10 0.16 -0.93 -0.55 8.46 7.05 2nsvA12 SER 35 HA -0.03 0.05 0.47 -0.75 4.49 4.22 2nsvA12 SER 35 HB2 -0.06 -0.05 0.13 -0.04 3.95 3.93 2nsvA12 SER 35 HB3 -0.17 0.04 0.08 -0.04 3.93 3.83 2nsvA12 SER 36 H -0.03 0.60 -0.63 -0.55 8.46 7.85 2nsvA12 SER 36 HA -0.02 0.17 0.83 -0.75 4.49 4.71 2nsvA12 SER 36 HB2 -0.03 0.01 0.07 -0.04 3.95 3.96 2nsvA12 SER 36 HB3 -0.04 -0.05 0.25 -0.04 3.93 4.05 2nsvA12 CYS 37 H -0.08 0.14 -0.06 -0.55 8.50 7.94 2nsvA12 CYS 37 HA -0.10 0.24 0.72 -0.75 4.58 4.68 2nsvA12 CYS 37 HB2 -0.18 0.18 -0.27 -0.04 2.97 2.66 2nsvA12 CYS 37 HB3 -0.70 -0.10 -0.02 -0.04 2.97 2.11 2nsvA12 PHE 38 H 0.03 0.37 0.05 -0.55 8.34 8.25 2nsvA12 PHE 38 HA 0.20 -0.08 0.62 -0.75 4.62 4.61 2nsvA12 PHE 38 HB2 0.02 0.46 -0.19 -0.04 3.15 3.39 2nsvA12 PHE 38 HB3 0.11 -0.53 -0.09 -0.04 3.06 2.51 2nsvA12 PHE 38 HD2 0.21 -0.16 0.09 -0.04 7.28 7.38 2nsvA12 PHE 38 HE2 0.16 -0.01 -0.01 -0.04 7.38 7.47 2nsvA12 PHE 38 HZ 0.24 -0.06 -0.03 -0.04 7.32 7.44 2nsvA12 ASP 39 H 0.31 -0.17 0.13 -0.55 8.40 8.12 2nsvA12 ASP 39 HA 0.09 0.36 0.83 -0.75 4.63 5.14 2nsvA12 ASP 39 HB2 0.11 0.14 0.03 -0.04 2.71 2.95 2nsvA12 ASP 39 HB3 0.16 -0.25 0.27 -0.04 2.70 2.84 2nsvA12 VAL 40 H 0.05 -0.09 0.24 -0.55 8.24 7.89 2nsvA12 VAL 40 HA -0.03 0.34 0.93 -0.75 4.13 4.62 2nsvA12 VAL 40 HB 0.00 0.06 -0.08 -0.04 2.12 2.07 2nsvA12 VAL 40 HG13 -0.03 0.00 0.01 -0.04 0.97 0.92 2nsvA12 VAL 40 HG23 -0.03 0.03 0.03 -0.04 0.95 0.94 2nsvA12 VAL 41 H -0.10 0.11 0.24 -0.55 8.24 7.94 2nsvA12 VAL 41 HA -0.41 0.21 0.54 -0.75 4.13 3.71 2nsvA12 VAL 41 HB -0.91 -0.00 0.07 -0.04 2.12 1.24 2nsvA12 VAL 41 HG13 -0.87 0.04 -0.01 -0.04 0.97 0.09 2nsvA12 VAL 41 HG23 -0.05 0.03 0.06 -0.04 0.95 0.95 2nsvA12 GLY 42 H -0.08 -0.09 0.05 -0.55 8.43 7.77 2nsvA12 GLY 42 HA2 -0.25 0.21 0.43 -0.51 4.01 3.89 2nsvA12 GLY 42 HA3 0.23 -0.08 0.38 -0.51 4.01 4.02 2nsvA12 GLU 43 H -0.09 -0.06 -0.56 -0.55 8.60 7.34 2nsvA12 GLU 43 HA -0.17 0.18 0.50 -0.75 4.29 4.05 2nsvA12 GLU 43 HB2 0.09 0.04 -0.25 -0.04 2.09 1.93 2nsvA12 GLU 43 HB3 -0.06 0.07 -0.13 -0.04 1.99 1.83 2nsvA12 GLU 43 HG2 -0.19 -0.06 -0.21 -0.04 2.34 1.84 2nsvA12 GLU 43 HG3 -0.04 0.04 -0.79 -0.04 2.34 1.51 2nsvA12 GLN 44 H -0.20 0.65 -0.07 -0.55 8.47 8.30 2nsvA12 GLN 44 HA -0.12 0.08 0.41 -0.75 4.36 3.97 2nsvA12 GLN 44 HB2 -0.20 -0.03 0.19 -0.04 2.15 2.06 2nsvA12 GLN 44 HB3 -0.12 -0.03 0.06 -0.04 2.02 1.89 2nsvA12 GLN 44 HG2 -0.09 -0.10 0.09 -0.04 2.40 2.26 2nsvA12 GLN 44 HG3 -0.09 -0.10 0.05 -0.04 2.39 2.21 2nsvA12 GLN 44 HE21 -0.05 -0.04 -0.01 -0.04 6.97 6.83 2nsvA12 GLN 44 HE22 -0.03 0.01 0.00 -0.04 7.69 7.62 2nsvA12 ALA 45 H -0.40 0.30 -0.47 -0.55 8.40 7.29 2nsvA12 ALA 45 HA -0.11 0.11 0.62 -0.75 4.34 4.21 2nsvA12 ALA 45 HB3 -0.40 -0.02 0.08 -0.04 1.41 1.03 2nsvA12 CYS 46 H -0.54 0.21 -0.37 -0.55 8.50 7.24 2nsvA12 CYS 46 HA -1.32 0.05 0.45 -0.75 4.58 3.01 2nsvA12 CYS 46 HB2 -1.67 0.09 0.17 -0.04 2.97 1.52 2nsvA12 CYS 46 HB3 -0.60 -0.01 0.16 -0.04 2.97 2.48 2nsvA12 GLN 47 H -0.26 0.49 -0.34 -0.55 8.47 7.82 2nsvA12 GLN 47 HA -0.06 0.00 0.36 -0.75 4.36 3.90 2nsvA12 GLN 47 HB2 -0.09 0.03 0.15 -0.04 2.15 2.20 2nsvA12 GLN 47 HB3 0.06 -0.02 -0.06 -0.04 2.02 1.96 2nsvA12 GLN 47 HG2 -0.24 -0.04 0.02 -0.04 2.40 2.10 2nsvA12 GLN 47 HG3 -0.21 0.07 -0.09 -0.04 2.39 2.12 2nsvA12 GLN 47 HE21 0.05 -0.02 -0.04 -0.04 6.97 6.92 2nsvA12 GLN 47 HE22 -0.06 -0.03 -0.12 -0.04 7.69 7.43 2nsvA12 MET 48 H -0.05 0.21 -0.37 -0.55 8.47 7.71 2nsvA12 MET 48 HA 0.02 0.08 0.42 -0.75 4.52 4.28 2nsvA12 MET 48 HB2 0.02 0.07 0.13 -0.04 2.15 2.33 2nsvA12 MET 48 HB3 0.03 -0.01 -0.05 -0.04 2.03 1.96 2nsvA12 MET 48 HG2 0.01 -0.02 0.01 -0.04 2.63 2.59 2nsvA12 MET 48 HG3 -0.01 0.09 0.07 -0.04 2.56 2.67 2nsvA12 MET 48 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05 2nsvA12 SER 49 H 0.03 0.34 -0.15 -0.55 8.46 8.13 2nsvA12 SER 49 HA 0.11 0.02 0.33 -0.75 4.49 4.20 2nsvA12 SER 49 HB2 0.48 -0.02 0.09 -0.04 3.95 4.45 2nsvA12 SER 49 HB3 0.06 0.01 0.08 -0.04 3.93 4.03 2nsvA12 ALA 50 H -0.07 0.44 -0.56 -0.55 8.40 7.66 2nsvA12 ALA 50 HA -0.05 -0.09 0.29 -0.75 4.34 3.74 2nsvA12 ALA 50 HB3 0.06 -0.02 0.10 -0.04 1.41 1.51 2nsvA12 GLN 51 H 0.02 0.12 0.13 -0.55 8.47 8.19 2nsvA12 GLN 51 HA 0.02 0.23 0.86 -0.75 4.36 4.71 2nsvA12 GLN 51 HB2 0.04 0.11 0.15 -0.04 2.15 2.41 2nsvA12 GLN 51 HB3 0.03 -0.07 0.23 -0.04 2.02 2.17 2nsvA12 GLN 51 HG2 0.02 0.08 0.01 -0.04 2.40 2.47 2nsvA12 GLN 51 HG3 0.04 -0.02 0.02 -0.04 2.39 2.39 2nsvA12 GLN 51 HE21 0.02 0.03 -0.00 -0.04 6.97 6.97 2nsvA12 GLN 51 HE22 0.01 -0.05 -0.00 -0.04 7.69 7.61 2nsvA12 CYS 52 H 0.02 0.21 -0.51 -0.55 8.50 7.67 2nsvA12 CYS 52 HA 0.01 0.27 0.74 -0.75 4.58 4.84 2nsvA12 CYS 52 HB2 0.02 -0.04 0.04 -0.04 2.97 2.96 2nsvA12 CYS 52 HB3 0.02 0.08 -0.06 -0.04 2.97 2.97