============================================================================= 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 5.794 -5.101 4.477 -99.200 -91.000 TRP6 5 1.020 6.743 -3.256 3.379 -99.200 -91.000 PHE 6 1.000 0.122 -6.246 -3.091 -99.200 -91.000 TYR 13 0.840 -3.836 -0.761 -7.195 -99.200 -91.000 TRP 20 1.040 5.232 1.914 -1.536 -99.200 -91.000 TRP6 20 1.020 5.477 1.446 0.751 -99.200 -91.000 TYR 31 0.840 -3.362 7.461 5.910 -99.200 -91.000 PHE 38 1.000 0.871 -1.077 1.100 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nsvA2 ASN 1 HA -0.41 0.00 0.22 -0.75 4.76 3.82 2nsvA2 ASN 1 HB2 -0.26 0.04 0.11 -0.04 2.88 2.73 2nsvA2 ASN 1 HB3 -0.37 -0.13 0.04 -0.04 2.79 2.29 2nsvA2 ASN 1 HD21 -0.12 0.02 0.02 -0.04 7.03 6.92 2nsvA2 ASN 1 HD22 -0.13 0.02 0.03 -0.04 7.74 7.62 2nsvA2 PRO 2 HA -1.60 0.05 0.45 -0.51 4.44 2.83 2nsvA2 PRO 2 HB2 0.22 0.05 -0.03 -0.04 2.28 2.48 2nsvA2 PRO 2 HB3 0.51 0.05 0.05 -0.04 2.02 2.59 2nsvA2 PRO 2 HG2 -0.14 -0.13 -0.25 -0.04 2.03 1.46 2nsvA2 PRO 2 HG3 -0.10 0.11 -0.05 -0.04 2.03 1.95 2nsvA2 PRO 2 HD2 -0.33 0.04 0.10 -0.04 3.68 3.45 2nsvA2 PRO 2 HD3 -0.47 0.25 0.11 -0.04 3.65 3.51 2nsvA2 GLU 3 H -0.45 0.05 -0.66 -0.55 8.60 6.99 2nsvA2 GLU 3 HA -0.04 0.10 0.35 -0.75 4.29 3.95 2nsvA2 GLU 3 HB2 -0.08 0.04 0.05 -0.04 2.09 2.05 2nsvA2 GLU 3 HB3 -0.16 -0.06 0.05 -0.04 1.99 1.77 2nsvA2 GLU 3 HG2 -0.30 -0.03 -0.05 -0.04 2.34 1.92 2nsvA2 GLU 3 HG3 -0.15 0.08 -0.32 -0.04 2.34 1.91 2nsvA2 ASP 4 H -0.62 0.22 -0.27 -0.55 8.40 7.18 2nsvA2 ASP 4 HA -0.03 0.13 0.54 -0.75 4.63 4.50 2nsvA2 ASP 4 HB2 -0.02 -0.04 -0.04 -0.04 2.71 2.57 2nsvA2 ASP 4 HB3 0.10 -0.02 0.11 -0.04 2.70 2.84 2nsvA2 TRP 5 H -0.38 0.11 -0.58 -0.55 7.97 6.58 2nsvA2 TRP 5 HA 0.14 0.13 0.85 -0.75 4.62 5.00 2nsvA2 TRP 5 HB2 0.32 0.06 0.23 -0.04 3.23 3.80 2nsvA2 TRP 5 HB3 0.16 -0.41 0.23 -0.04 3.23 3.17 2nsvA2 TRP 5 HD1 0.06 0.14 -0.44 -0.04 7.22 6.94 2nsvA2 TRP 5 HE1 0.02 0.05 -0.05 -0.04 10.20 10.17 2nsvA2 TRP 5 HE3 0.20 0.00 0.01 -0.04 7.59 7.76 2nsvA2 TRP 5 HZ2 -0.05 0.01 -0.08 -0.04 7.44 7.29 2nsvA2 TRP 5 HZ3 -0.38 0.04 -0.15 -0.04 7.13 6.60 2nsvA2 TRP 5 HH2 -0.26 0.07 -0.16 -0.04 7.19 6.80 2nsvA2 PHE 6 H 0.87 -0.22 0.15 -0.55 8.34 8.59 2nsvA2 PHE 6 HA 0.32 0.23 0.32 -0.75 4.62 4.74 2nsvA2 PHE 6 HB2 0.51 -0.06 0.04 -0.04 3.15 3.60 2nsvA2 PHE 6 HB3 0.24 0.41 -0.27 -0.04 3.06 3.41 2nsvA2 PHE 6 HD2 -0.04 0.20 -0.04 -0.04 7.28 7.36 2nsvA2 PHE 6 HE2 0.04 -0.01 -0.26 -0.04 7.38 7.11 2nsvA2 PHE 6 HZ 0.07 0.03 -0.69 -0.04 7.32 6.68 2nsvA2 THR 7 H -0.13 0.16 -0.35 -0.55 8.28 7.42 2nsvA2 THR 7 HA -0.30 0.30 0.85 -0.75 4.39 4.49 2nsvA2 THR 7 HB -0.10 -0.02 -0.04 -0.04 4.32 4.12 2nsvA2 THR 7 HG23 0.04 0.01 -0.37 -0.04 1.22 0.86 2nsvA2 PRO 8 HA -0.33 0.15 0.42 -0.51 4.44 4.16 2nsvA2 PRO 8 HB2 -0.06 0.01 0.04 -0.04 2.28 2.23 2nsvA2 PRO 8 HB3 -0.03 0.06 -0.03 -0.04 2.02 1.98 2nsvA2 PRO 8 HG2 -0.12 0.01 -0.01 -0.04 2.03 1.87 2nsvA2 PRO 8 HG3 -0.13 0.04 -0.05 -0.04 2.03 1.85 2nsvA2 PRO 8 HD2 -0.29 0.06 0.17 -0.04 3.68 3.57 2nsvA2 PRO 8 HD3 -0.88 0.50 -0.07 -0.04 3.65 3.15 2nsvA2 ASP 9 H -0.19 0.05 -0.53 -0.55 8.40 7.18 2nsvA2 ASP 9 HA -0.06 0.17 0.57 -0.75 4.63 4.55 2nsvA2 ASP 9 HB2 -0.08 -0.04 0.02 -0.04 2.71 2.57 2nsvA2 ASP 9 HB3 -0.05 0.03 -0.06 -0.04 2.70 2.57 2nsvA2 THR 10 H -0.13 0.28 -0.50 -0.55 8.28 7.37 2nsvA2 THR 10 HA -0.06 0.13 0.61 -0.75 4.39 4.32 2nsvA2 THR 10 HB -0.05 -0.02 -0.20 -0.04 4.32 4.01 2nsvA2 THR 10 HG23 -0.07 0.07 0.03 -0.04 1.22 1.21 2nsvA2 CYS 11 H -0.09 0.34 -0.11 -0.55 8.50 8.09 2nsvA2 CYS 11 HA -0.13 0.15 0.64 -0.75 4.58 4.49 2nsvA2 CYS 11 HB2 -0.12 0.24 -0.20 -0.04 2.97 2.86 2nsvA2 CYS 11 HB3 -0.03 0.05 -0.01 -0.04 2.97 2.95 2nsvA2 ALA 12 H -0.33 0.06 0.15 -0.55 8.40 7.73 2nsvA2 ALA 12 HA -0.06 0.23 0.78 -0.75 4.34 4.54 2nsvA2 ALA 12 HB3 -0.21 0.00 0.04 -0.04 1.41 1.20 2nsvA2 TYR 13 H -0.19 -0.03 0.06 -0.55 8.29 7.58 2nsvA2 TYR 13 HA 0.06 0.10 0.64 -0.75 4.56 4.60 2nsvA2 TYR 13 HB2 0.19 0.04 0.05 -0.04 3.06 3.30 2nsvA2 TYR 13 HB3 0.05 -0.05 0.03 -0.04 2.98 2.97 2nsvA2 TYR 13 HD2 0.01 0.02 -0.09 -0.04 7.15 7.05 2nsvA2 TYR 13 HE2 -0.01 0.07 -0.08 -0.04 6.85 6.79 2nsvA2 GLY 14 H 0.19 0.07 0.18 -0.55 8.43 8.32 2nsvA2 GLY 14 HA2 0.20 0.25 0.69 -0.51 4.01 4.64 2nsvA2 GLY 14 HA3 0.13 0.04 0.29 -0.51 4.01 3.95 2nsvA2 ASP 15 H 0.11 0.00 0.03 -0.55 8.40 8.00 2nsvA2 ASP 15 HA 0.04 0.29 0.90 -0.75 4.63 5.10 2nsvA2 ASP 15 HB2 -0.09 -0.16 0.01 -0.04 2.71 2.42 2nsvA2 ASP 15 HB3 -0.06 -0.01 0.10 -0.04 2.70 2.69 2nsvA2 SER 16 H -0.18 0.20 0.14 -0.55 8.46 8.07 2nsvA2 SER 16 HA -1.88 0.23 0.55 -0.75 4.49 2.63 2nsvA2 SER 16 HB2 -0.20 0.06 -0.11 -0.04 3.95 3.66 2nsvA2 SER 16 HB3 -0.05 0.18 -0.03 -0.04 3.93 3.98 2nsvA2 ASN 17 H -0.16 0.08 0.05 -0.55 8.53 7.95 2nsvA2 ASN 17 HA -0.09 0.16 0.41 -0.75 4.76 4.50 2nsvA2 ASN 17 HB2 -0.09 -0.01 0.14 -0.04 2.88 2.88 2nsvA2 ASN 17 HB3 -0.07 0.02 0.01 -0.04 2.79 2.71 2nsvA2 ASN 17 HD21 -0.05 -0.01 -0.10 -0.04 7.03 6.83 2nsvA2 ASN 17 HD22 -0.06 0.06 -0.02 -0.04 7.74 7.68 2nsvA2 THR 18 H -0.11 0.02 -0.19 -0.55 8.28 7.45 2nsvA2 THR 18 HA -0.07 0.16 0.38 -0.75 4.39 4.10 2nsvA2 THR 18 HB -0.09 -0.05 0.05 -0.04 4.32 4.20 2nsvA2 THR 18 HG23 -0.19 0.03 -0.14 -0.04 1.22 0.88 2nsvA2 ALA 19 H -0.23 0.09 -0.68 -0.55 8.40 7.03 2nsvA2 ALA 19 HA -0.29 0.02 0.34 -0.75 4.34 3.66 2nsvA2 ALA 19 HB3 -0.25 -0.01 0.12 -0.04 1.41 1.23 2nsvA2 TRP 20 H 0.15 0.65 -0.06 -0.55 7.97 8.15 2nsvA2 TRP 20 HA 0.33 0.05 0.36 -0.75 4.62 4.60 2nsvA2 TRP 20 HB2 0.44 -0.02 0.13 -0.04 3.23 3.73 2nsvA2 TRP 20 HB3 0.09 0.06 0.19 -0.04 3.23 3.53 2nsvA2 TRP 20 HD1 0.08 0.04 -0.48 -0.04 7.22 6.82 2nsvA2 TRP 20 HE1 0.07 0.05 -0.05 -0.04 10.20 10.23 2nsvA2 TRP 20 HE3 0.31 -0.04 -0.01 -0.04 7.59 7.80 2nsvA2 TRP 20 HZ2 0.03 0.04 -0.07 -0.04 7.44 7.40 2nsvA2 TRP 20 HZ3 -0.28 -0.13 -0.16 -0.04 7.13 6.51 2nsvA2 TRP 20 HH2 -0.14 0.04 -0.41 -0.04 7.19 6.63 2nsvA2 THR 21 H 0.26 0.55 -0.16 -0.55 8.28 8.38 2nsvA2 THR 21 HA 0.29 0.07 0.38 -0.75 4.39 4.37 2nsvA2 THR 21 HB 0.06 0.11 0.18 -0.04 4.32 4.62 2nsvA2 THR 21 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.06 2nsvA2 THR 22 H -0.05 0.50 -0.46 -0.55 8.28 7.72 2nsvA2 THR 22 HA -0.06 0.02 0.44 -0.75 4.39 4.04 2nsvA2 THR 22 HB -0.52 0.02 0.18 -0.04 4.32 3.97 2nsvA2 THR 22 HG23 -0.30 -0.05 -0.02 -0.04 1.22 0.81 2nsvA2 CYS 23 H 0.02 0.33 -0.43 -0.55 8.50 7.88 2nsvA2 CYS 23 HA 0.04 0.03 0.71 -0.75 4.58 4.61 2nsvA2 CYS 23 HB2 -0.01 0.06 0.14 -0.04 2.97 3.12 2nsvA2 CYS 23 HB3 -0.06 -0.04 -0.08 -0.04 2.97 2.75 2nsvA2 THR 24 H -0.04 0.68 0.01 -0.55 8.28 8.39 2nsvA2 THR 24 HA -0.07 0.02 0.56 -0.75 4.39 4.15 2nsvA2 THR 24 HB 0.09 -0.02 0.23 -0.04 4.32 4.58 2nsvA2 THR 24 HG23 -0.43 -0.01 -0.08 -0.04 1.22 0.65 2nsvA2 THR 25 H 0.01 0.47 -0.52 -0.55 8.28 7.69 2nsvA2 THR 25 HA 0.03 0.19 0.77 -0.75 4.39 4.62 2nsvA2 THR 25 HB 0.02 -0.02 -0.02 -0.04 4.32 4.26 2nsvA2 THR 25 HG23 0.02 0.05 -0.19 -0.04 1.22 1.07 2nsvA2 PRO 26 HA 0.02 0.00 0.64 -0.51 4.44 4.59 2nsvA2 PRO 26 HB2 0.01 -0.01 0.06 -0.04 2.28 2.31 2nsvA2 PRO 26 HB3 0.02 0.02 0.14 -0.04 2.02 2.16 2nsvA2 PRO 26 HG2 0.02 -0.01 0.15 -0.04 2.03 2.14 2nsvA2 PRO 26 HG3 0.02 0.04 0.12 -0.04 2.03 2.17 2nsvA2 PRO 26 HD2 0.02 0.07 0.21 -0.04 3.68 3.94 2nsvA2 PRO 26 HD3 0.02 0.22 0.25 -0.04 3.65 4.10 2nsvA2 GLY 27 H 0.02 0.21 0.21 -0.55 8.43 8.33 2nsvA2 GLY 27 HA2 0.02 0.13 0.45 -0.51 4.01 4.10 2nsvA2 GLY 27 HA3 0.02 -0.02 0.35 -0.51 4.01 3.85 2nsvA2 GLN 28 H 0.02 0.05 0.18 -0.55 8.47 8.18 2nsvA2 GLN 28 HA 0.02 0.31 1.06 -0.75 4.36 4.99 2nsvA2 GLN 28 HB2 0.02 -0.02 0.13 -0.04 2.15 2.23 2nsvA2 GLN 28 HB3 0.01 0.03 -0.00 -0.04 2.02 2.02 2nsvA2 GLN 28 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 2nsvA2 GLN 28 HG3 0.01 0.09 0.05 -0.04 2.39 2.50 2nsvA2 GLN 28 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 2nsvA2 GLN 28 HE22 0.01 0.02 -0.01 -0.04 7.69 7.66 2nsvA2 THR 29 H 0.03 0.08 0.11 -0.55 8.28 7.95 2nsvA2 THR 29 HA 0.05 0.22 0.89 -0.75 4.39 4.79 2nsvA2 THR 29 HB 0.02 -0.01 0.16 -0.04 4.32 4.45 2nsvA2 THR 29 HG23 0.02 0.03 -0.07 -0.04 1.22 1.16 2nsvA2 CYS 30 H 0.05 0.20 -0.47 -0.55 8.50 7.73 2nsvA2 CYS 30 HA 0.04 0.21 0.52 -0.75 4.58 4.59 2nsvA2 CYS 30 HB2 0.03 0.18 0.11 -0.04 2.97 3.26 2nsvA2 CYS 30 HB3 0.05 -0.12 0.08 -0.04 2.97 2.93 2nsvA2 TYR 31 H 0.16 0.16 -0.01 -0.55 8.29 8.06 2nsvA2 TYR 31 HA -0.03 0.18 0.41 -0.75 4.56 4.36 2nsvA2 TYR 31 HB2 -0.03 0.07 0.07 -0.04 3.06 3.13 2nsvA2 TYR 31 HB3 -0.02 -0.01 0.03 -0.04 2.98 2.95 2nsvA2 TYR 31 HD2 -0.03 0.03 -0.20 -0.04 7.15 6.91 2nsvA2 TYR 31 HE2 -0.02 0.00 -0.03 -0.04 6.85 6.76 2nsvA2 THR 32 H 0.11 -0.03 -0.74 -0.55 8.28 7.07 2nsvA2 THR 32 HA 0.08 0.16 0.49 -0.75 4.39 4.37 2nsvA2 THR 32 HB 0.05 -0.10 0.09 -0.04 4.32 4.32 2nsvA2 THR 32 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 2nsvA2 CYS 33 H 0.01 0.55 -0.17 -0.55 8.50 8.34 2nsvA2 CYS 33 HA -0.04 0.07 0.53 -0.75 4.58 4.38 2nsvA2 CYS 33 HB2 -0.05 -0.11 0.14 -0.04 2.97 2.92 2nsvA2 CYS 33 HB3 -0.01 0.07 0.18 -0.04 2.97 3.17 2nsvA2 CYS 34 H -0.07 0.20 -0.71 -0.55 8.50 7.37 2nsvA2 CYS 34 HA 0.20 0.05 0.27 -0.75 4.58 4.34 2nsvA2 CYS 34 HB2 -0.38 0.26 0.00 -0.04 2.97 2.81 2nsvA2 CYS 34 HB3 -0.22 -0.03 0.03 -0.04 2.97 2.70 2nsvA2 SER 35 H -0.06 0.26 -0.89 -0.55 8.46 7.23 2nsvA2 SER 35 HA 0.01 0.16 0.80 -0.75 4.49 4.71 2nsvA2 SER 35 HB2 -0.11 -0.02 -0.06 -0.04 3.95 3.72 2nsvA2 SER 35 HB3 -0.04 0.14 0.04 -0.04 3.93 4.03 2nsvA2 SER 36 H -0.04 0.24 -0.23 -0.55 8.46 7.88 2nsvA2 SER 36 HA -0.03 0.26 1.06 -0.75 4.49 5.03 2nsvA2 SER 36 HB2 -0.05 -0.04 0.18 -0.04 3.95 4.00 2nsvA2 SER 36 HB3 -0.09 -0.04 0.07 -0.04 3.93 3.83 2nsvA2 CYS 37 H -0.14 0.83 0.22 -0.55 8.50 8.86 2nsvA2 CYS 37 HA -0.09 0.21 0.66 -0.75 4.58 4.60 2nsvA2 CYS 37 HB2 -0.21 0.14 0.10 -0.04 2.97 2.95 2nsvA2 CYS 37 HB3 -0.41 -0.06 0.10 -0.04 2.97 2.55 2nsvA2 PHE 38 H 0.04 0.38 -0.90 -0.55 8.34 7.31 2nsvA2 PHE 38 HA 0.21 -0.14 0.52 -0.75 4.62 4.46 2nsvA2 PHE 38 HB2 0.01 0.44 -0.47 -0.04 3.15 3.08 2nsvA2 PHE 38 HB3 0.07 -0.42 -0.31 -0.04 3.06 2.36 2nsvA2 PHE 38 HD2 0.19 -0.13 0.10 -0.04 7.28 7.40 2nsvA2 PHE 38 HE2 0.16 -0.03 0.01 -0.04 7.38 7.49 2nsvA2 PHE 38 HZ 0.42 -0.08 0.02 -0.04 7.32 7.64 2nsvA2 ASP 39 H 0.29 -0.18 -0.02 -0.55 8.40 7.94 2nsvA2 ASP 39 HA 0.08 0.41 0.92 -0.75 4.63 5.28 2nsvA2 ASP 39 HB2 0.11 0.13 -0.03 -0.04 2.71 2.88 2nsvA2 ASP 39 HB3 0.14 -0.20 0.23 -0.04 2.70 2.83 2nsvA2 VAL 40 H 0.04 0.08 0.17 -0.55 8.24 7.99 2nsvA2 VAL 40 HA -0.03 0.30 0.81 -0.75 4.13 4.45 2nsvA2 VAL 40 HB 0.00 0.06 0.08 -0.04 2.12 2.23 2nsvA2 VAL 40 HG13 -0.01 0.01 0.10 -0.04 0.97 1.03 2nsvA2 VAL 40 HG23 -0.03 0.03 0.02 -0.04 0.95 0.92 2nsvA2 VAL 41 H -0.10 0.09 0.15 -0.55 8.24 7.83 2nsvA2 VAL 41 HA -0.36 0.20 0.51 -0.75 4.13 3.72 2nsvA2 VAL 41 HB -0.78 -0.09 0.16 -0.04 2.12 1.36 2nsvA2 VAL 41 HG13 -1.45 0.04 -0.13 -0.04 0.97 -0.61 2nsvA2 VAL 41 HG23 -0.14 0.04 0.03 -0.04 0.95 0.84 2nsvA2 GLY 42 H -0.16 0.06 0.07 -0.55 8.43 7.84 2nsvA2 GLY 42 HA2 -0.56 0.13 0.31 -0.51 4.01 3.38 2nsvA2 GLY 42 HA3 -0.01 -0.07 0.34 -0.51 4.01 3.76 2nsvA2 GLU 43 H -0.15 -0.11 -1.30 -0.55 8.60 6.49 2nsvA2 GLU 43 HA -0.14 0.42 0.60 -0.75 4.29 4.42 2nsvA2 GLU 43 HB2 -0.01 0.15 -0.12 -0.04 2.09 2.06 2nsvA2 GLU 43 HB3 -0.10 0.01 0.06 -0.04 1.99 1.92 2nsvA2 GLU 43 HG2 -0.16 0.08 -0.24 -0.04 2.34 1.97 2nsvA2 GLU 43 HG3 -0.06 0.01 -0.00 -0.04 2.34 2.24 2nsvA2 GLN 44 H -0.20 0.52 0.19 -0.55 8.47 8.43 2nsvA2 GLN 44 HA -0.13 0.04 0.44 -0.75 4.36 3.96 2nsvA2 GLN 44 HB2 -0.10 -0.03 0.14 -0.04 2.15 2.12 2nsvA2 GLN 44 HB3 -0.12 0.08 0.20 -0.04 2.02 2.14 2nsvA2 GLN 44 HG2 -0.19 -0.06 0.04 -0.04 2.40 2.15 2nsvA2 GLN 44 HG3 -0.29 0.11 0.00 -0.04 2.39 2.17 2nsvA2 GLN 44 HE21 -0.27 -0.02 -0.22 -0.04 6.97 6.42 2nsvA2 GLN 44 HE22 -0.12 0.00 -0.10 -0.04 7.69 7.44 2nsvA2 ALA 45 H -0.39 0.81 -0.45 -0.55 8.40 7.82 2nsvA2 ALA 45 HA -0.11 0.11 0.58 -0.75 4.34 4.16 2nsvA2 ALA 45 HB3 -0.44 -0.04 -0.17 -0.04 1.41 0.73 2nsvA2 CYS 46 H -0.59 0.40 -0.23 -0.55 8.50 7.53 2nsvA2 CYS 46 HA -1.30 0.04 0.41 -0.75 4.58 2.97 2nsvA2 CYS 46 HB2 -1.18 0.03 0.17 -0.04 2.97 1.94 2nsvA2 CYS 46 HB3 -0.41 0.11 0.22 -0.04 2.97 2.84 2nsvA2 GLN 47 H -0.26 0.62 -0.20 -0.55 8.47 8.08 2nsvA2 GLN 47 HA -0.07 0.02 0.35 -0.75 4.36 3.91 2nsvA2 GLN 47 HB2 -0.09 0.01 0.13 -0.04 2.15 2.15 2nsvA2 GLN 47 HB3 0.04 -0.03 -0.05 -0.04 2.02 1.94 2nsvA2 GLN 47 HG2 -0.25 -0.04 0.01 -0.04 2.40 2.07 2nsvA2 GLN 47 HG3 -0.23 0.15 -0.13 -0.04 2.39 2.14 2nsvA2 GLN 47 HE21 0.08 -0.03 -0.04 -0.04 6.97 6.94 2nsvA2 GLN 47 HE22 -0.05 -0.00 -0.13 -0.04 7.69 7.47 2nsvA2 MET 48 H -0.05 0.29 -0.33 -0.55 8.47 7.83 2nsvA2 MET 48 HA 0.02 0.05 0.39 -0.75 4.52 4.23 2nsvA2 MET 48 HB2 0.04 -0.04 0.02 -0.04 2.15 2.12 2nsvA2 MET 48 HB3 0.01 -0.01 0.10 -0.04 2.03 2.08 2nsvA2 MET 48 HG2 0.00 0.06 0.13 -0.04 2.63 2.79 2nsvA2 MET 48 HG3 0.11 0.08 -0.04 -0.04 2.56 2.67 2nsvA2 MET 48 HE3 0.09 -0.01 -0.09 -0.04 2.10 2.04 2nsvA2 SER 49 H -0.03 0.23 -0.52 -0.55 8.46 7.59 2nsvA2 SER 49 HA 0.11 0.11 0.60 -0.75 4.49 4.55 2nsvA2 SER 49 HB2 0.17 0.11 0.10 -0.04 3.95 4.29 2nsvA2 SER 49 HB3 0.21 -0.05 0.10 -0.04 3.93 4.14 2nsvA2 ALA 50 H -0.02 0.26 -0.77 -0.55 8.40 7.33 2nsvA2 ALA 50 HA -0.04 -0.00 0.33 -0.75 4.34 3.87 2nsvA2 ALA 50 HB3 0.10 -0.05 0.18 -0.04 1.41 1.61 2nsvA2 GLN 51 H 0.01 0.43 0.26 -0.55 8.47 8.63 2nsvA2 GLN 51 HA 0.03 0.11 0.64 -0.75 4.36 4.39 2nsvA2 GLN 51 HB2 0.05 0.15 0.07 -0.04 2.15 2.38 2nsvA2 GLN 51 HB3 0.04 0.02 0.16 -0.04 2.02 2.20 2nsvA2 GLN 51 HG2 0.04 0.01 -0.03 -0.04 2.40 2.37 2nsvA2 GLN 51 HG3 0.04 -0.02 0.02 -0.04 2.39 2.38 2nsvA2 GLN 51 HE21 0.03 0.03 0.02 -0.04 6.97 7.01 2nsvA2 GLN 51 HE22 0.02 -0.05 -0.02 -0.04 7.69 7.60 2nsvA2 CYS 52 H 0.02 0.39 -0.36 -0.55 8.50 8.00 2nsvA2 CYS 52 HA 0.02 0.21 0.58 -0.75 4.58 4.64 2nsvA2 CYS 52 HB2 0.02 -0.05 0.05 -0.04 2.97 2.95 2nsvA2 CYS 52 HB3 0.02 0.22 -0.09 -0.04 2.97 3.09