============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 7 1.040 20.428 -2.002 -11.452 -99.200 -91.000 TRP6 7 1.020 20.846 -1.588 -13.737 -99.200 -91.000 TYR 13 0.840 21.321 -0.035 -6.066 -99.200 -91.000 TYR 21 0.840 15.067 -4.138 -14.305 -99.200 -91.000 TYR 26 0.840 15.735 -9.101 -9.462 -99.200 -91.000 TRP 30 1.040 29.146 -9.313 -3.312 -99.200 -91.000 TRP6 30 1.020 30.190 -11.350 -2.740 -99.200 -91.000 TRP 31 1.040 31.507 -1.751 -4.712 -99.200 -91.000 TRP6 31 1.020 31.365 0.436 -3.838 -99.200 -91.000 TRP 43 1.040 21.761 -6.395 -8.041 -99.200 -91.000 TRP6 43 1.020 20.743 -5.184 -6.292 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d49A1 ALA 1 HA 0.00 -0.04 0.19 -0.75 4.34 3.74 2d49A1 ALA 1 HB3 0.00 -0.03 0.03 -0.04 1.41 1.37 2d49A1 THR 2 H 0.00 0.13 0.11 -0.55 8.28 7.97 2d49A1 THR 2 HA 0.01 0.14 0.91 -0.75 4.39 4.69 2d49A1 THR 2 HB 0.00 0.00 0.12 -0.04 4.32 4.40 2d49A1 THR 2 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 2d49A1 CYS 3 H 0.01 0.21 0.04 -0.55 8.50 8.22 2d49A1 CYS 3 HA 0.01 -0.00 0.41 -0.75 4.58 4.24 2d49A1 CYS 3 HB2 0.00 0.00 0.09 -0.04 2.97 3.02 2d49A1 CYS 3 HB3 0.01 0.04 -0.16 -0.04 2.97 2.82 2d49A1 ALA 4 H 0.03 0.11 -0.07 -0.55 8.40 7.92 2d49A1 ALA 4 HA 0.05 0.06 0.36 -0.75 4.34 4.06 2d49A1 ALA 4 HB3 0.06 0.10 -0.34 -0.04 1.41 1.19 2d49A1 THR 5 H 0.07 0.13 0.14 -0.55 8.28 8.07 2d49A1 THR 5 HA 0.04 0.03 0.42 -0.75 4.39 4.13 2d49A1 THR 5 HB 0.06 -0.01 0.14 -0.04 4.32 4.48 2d49A1 THR 5 HG23 0.15 0.00 0.13 -0.04 1.22 1.46 2d49A1 ALA 6 H 0.04 0.09 0.19 -0.55 8.40 8.18 2d49A1 ALA 6 HA 0.10 0.08 0.54 -0.75 4.34 4.30 2d49A1 ALA 6 HB3 0.07 0.01 0.10 -0.04 1.41 1.55 2d49A1 TRP 7 H 0.29 0.36 0.30 -0.55 7.97 8.37 2d49A1 TRP 7 HA -0.23 0.07 0.38 -0.75 4.62 4.08 2d49A1 TRP 7 HB2 -0.55 0.00 0.09 -0.04 3.23 2.73 2d49A1 TRP 7 HB3 -0.20 -0.04 0.10 -0.04 3.23 3.06 2d49A1 TRP 7 HD1 -0.78 0.02 -0.02 -0.04 7.22 6.40 2d49A1 TRP 7 HE1 0.03 -0.02 -0.05 -0.04 10.20 10.12 2d49A1 TRP 7 HE3 -0.10 0.01 -0.13 -0.04 7.59 7.33 2d49A1 TRP 7 HZ2 -0.02 -0.17 -0.17 -0.04 7.44 7.04 2d49A1 TRP 7 HZ3 -0.05 0.01 -0.09 -0.04 7.13 6.96 2d49A1 TRP 7 HH2 -0.05 0.02 -0.16 -0.04 7.19 6.96 2d49A1 SER 8 H -0.56 0.23 0.11 -0.55 8.46 7.70 2d49A1 SER 8 HA -0.60 0.11 0.85 -0.75 4.49 4.09 2d49A1 SER 8 HB2 -0.17 0.07 0.06 -0.04 3.95 3.87 2d49A1 SER 8 HB3 -0.26 -0.13 -0.06 -0.04 3.93 3.44 2d49A1 SER 9 H -1.00 0.23 0.07 -0.55 8.46 7.22 2d49A1 SER 9 HA -0.58 0.06 0.41 -0.75 4.49 3.63 2d49A1 SER 9 HB2 -0.05 0.01 0.08 -0.04 3.95 3.95 2d49A1 SER 9 HB3 -0.56 0.03 0.08 -0.04 3.93 3.43 2d49A1 SER 10 H -0.32 0.04 -0.42 -0.55 8.46 7.21 2d49A1 SER 10 HA -0.12 0.17 0.67 -0.75 4.49 4.46 2d49A1 SER 10 HB2 -0.11 -0.02 0.03 -0.04 3.95 3.80 2d49A1 SER 10 HB3 -0.14 0.02 0.04 -0.04 3.93 3.81 2d49A1 SER 11 H -0.25 0.29 -0.79 -0.55 8.46 7.17 2d49A1 SER 11 HA -0.22 0.06 0.60 -0.75 4.49 4.18 2d49A1 SER 11 HB2 -0.27 -0.11 -0.15 -0.04 3.95 3.38 2d49A1 SER 11 HB3 -0.54 0.03 -0.01 -0.04 3.93 3.37 2d49A1 VAL 12 H -0.23 0.09 0.05 -0.55 8.24 7.60 2d49A1 VAL 12 HA -0.17 0.05 0.51 -0.75 4.13 3.77 2d49A1 VAL 12 HB -0.24 -0.07 0.12 -0.04 2.12 1.88 2d49A1 VAL 12 HG13 -0.42 -0.02 0.01 -0.04 0.97 0.50 2d49A1 VAL 12 HG23 -1.18 0.03 -0.08 -0.04 0.95 -0.32 2d49A1 TYR 13 H 0.05 0.36 0.33 -0.55 8.29 8.47 2d49A1 TYR 13 HA -0.05 0.17 0.85 -0.75 4.56 4.78 2d49A1 TYR 13 HB2 0.40 0.00 0.07 -0.04 3.06 3.49 2d49A1 TYR 13 HB3 0.18 -0.03 0.09 -0.04 2.98 3.18 2d49A1 TYR 13 HD2 0.30 -0.06 0.01 -0.04 7.15 7.35 2d49A1 TYR 13 HE2 -0.06 -0.08 0.03 -0.04 6.85 6.70 2d49A1 THR 14 H 0.14 0.19 0.12 -0.55 8.28 8.17 2d49A1 THR 14 HA 0.06 0.20 0.15 -0.75 4.39 4.05 2d49A1 THR 14 HB 0.22 -0.16 0.05 -0.04 4.32 4.39 2d49A1 THR 14 HG23 0.03 -0.00 -0.33 -0.04 1.22 0.87 2d49A1 ASN 15 H 0.15 0.04 -0.08 -0.55 8.53 8.09 2d49A1 ASN 15 HA -0.04 0.01 -0.24 -0.75 4.76 3.74 2d49A1 ASN 15 HB2 0.12 0.17 0.09 -0.04 2.88 3.22 2d49A1 ASN 15 HB3 0.10 -0.07 0.10 -0.04 2.79 2.87 2d49A1 ASN 15 HD21 -0.03 0.58 0.20 -0.04 7.03 7.74 2d49A1 ASN 15 HD22 -0.02 -0.06 0.03 -0.04 7.74 7.65 2d49A1 GLY 16 H -0.06 0.36 0.02 -0.55 8.43 8.20 2d49A1 GLY 16 HA2 0.01 0.03 0.34 -0.51 4.01 3.87 2d49A1 GLY 16 HA3 0.03 0.13 0.66 -0.51 4.01 4.32 2d49A1 GLY 17 H 0.04 0.45 -0.52 -0.55 8.43 7.85 2d49A1 GLY 17 HA2 0.21 -0.00 0.40 -0.51 4.01 4.11 2d49A1 GLY 17 HA3 0.28 -0.07 0.33 -0.51 4.01 4.05 2d49A1 THR 18 H 0.21 0.12 0.30 -0.55 8.28 8.36 2d49A1 THR 18 HA 0.34 0.28 1.15 -0.75 4.39 5.41 2d49A1 THR 18 HB 0.11 -0.10 0.05 -0.04 4.32 4.34 2d49A1 THR 18 HG23 0.11 0.01 -0.02 -0.04 1.22 1.27 2d49A1 VAL 19 H 0.14 0.72 0.35 -0.55 8.24 8.90 2d49A1 VAL 19 HA 0.03 0.22 0.50 -0.75 4.13 4.12 2d49A1 VAL 19 HB -0.11 -0.01 0.05 -0.04 2.12 2.01 2d49A1 VAL 19 HG13 -0.46 -0.03 -0.35 -0.04 0.97 0.09 2d49A1 VAL 19 HG23 -0.75 0.00 -0.16 -0.04 0.95 0.01 2d49A1 SER 20 H 0.04 0.32 -0.18 -0.55 8.46 8.09 2d49A1 SER 20 HA 0.06 0.24 1.11 -0.75 4.49 5.15 2d49A1 SER 20 HB2 0.03 -0.04 -0.04 -0.04 3.95 3.87 2d49A1 SER 20 HB3 0.03 0.09 -0.17 -0.04 3.93 3.83 2d49A1 TYR 21 H 0.13 0.83 0.19 -0.55 8.29 8.89 2d49A1 TYR 21 HA 0.04 0.02 0.47 -0.75 4.56 4.33 2d49A1 TYR 21 HB2 -0.01 0.06 -0.44 -0.04 3.06 2.63 2d49A1 TYR 21 HB3 0.14 0.02 -0.17 -0.04 2.98 2.93 2d49A1 TYR 21 HD2 0.01 0.04 0.05 -0.04 7.15 7.21 2d49A1 TYR 21 HE2 0.07 0.03 0.02 -0.04 6.85 6.92 2d49A1 ASN 22 H -0.35 0.20 0.14 -0.55 8.53 7.98 2d49A1 ASN 22 HA -0.06 0.07 0.34 -0.75 4.76 4.35 2d49A1 ASN 22 HB2 0.27 -0.02 -0.44 -0.04 2.88 2.65 2d49A1 ASN 22 HB3 0.10 0.05 0.22 -0.04 2.79 3.11 2d49A1 ASN 22 HD21 0.01 0.01 0.15 -0.04 7.03 7.16 2d49A1 ASN 22 HD22 0.02 0.01 0.04 -0.04 7.74 7.77 2d49A1 GLY 23 H -0.04 -0.00 -0.41 -0.55 8.43 7.43 2d49A1 GLY 23 HA2 -0.03 0.03 0.27 -0.51 4.01 3.78 2d49A1 GLY 23 HA3 -0.03 0.16 0.60 -0.51 4.01 4.24 2d49A1 ARG 24 H -0.00 0.37 -0.51 -0.55 8.46 7.77 2d49A1 ARG 24 HA -0.07 -0.03 1.04 -0.75 4.34 4.52 2d49A1 ARG 24 HB2 -0.24 0.06 0.02 -0.04 1.90 1.70 2d49A1 ARG 24 HB3 -0.22 0.13 0.29 -0.04 1.80 1.95 2d49A1 ARG 24 HG2 -0.09 0.00 0.02 -0.04 1.67 1.56 2d49A1 ARG 24 HG3 -0.06 -0.00 -0.21 -0.04 1.67 1.36 2d49A1 ARG 24 HD2 -0.02 0.09 -0.02 -0.04 3.22 3.24 2d49A1 ARG 24 HD3 -0.01 0.03 -0.06 -0.04 3.22 3.14 2d49A1 ASN 25 H -0.18 0.54 0.10 -0.55 8.53 8.44 2d49A1 ASN 25 HA -0.02 0.22 1.12 -0.75 4.76 5.33 2d49A1 ASN 25 HB2 -0.05 -0.05 -0.30 -0.04 2.88 2.44 2d49A1 ASN 25 HB3 0.00 0.05 -0.14 -0.04 2.79 2.66 2d49A1 ASN 25 HD21 -0.02 0.22 -0.67 -0.04 7.03 6.53 2d49A1 ASN 25 HD22 -0.00 -0.09 -0.10 -0.04 7.74 7.51 2d49A1 TYR 26 H 0.10 0.43 0.06 -0.55 8.29 8.33 2d49A1 TYR 26 HA 0.11 0.21 0.74 -0.75 4.56 4.87 2d49A1 TYR 26 HB2 -0.30 -0.02 -0.14 -0.04 3.06 2.56 2d49A1 TYR 26 HB3 0.30 -0.05 -0.22 -0.04 2.98 2.97 2d49A1 TYR 26 HD2 -0.01 -0.03 -0.47 -0.04 7.15 6.60 2d49A1 TYR 26 HE2 0.02 0.06 -0.18 -0.04 6.85 6.70 2d49A1 THR 27 H 0.36 0.63 0.28 -0.55 8.28 9.00 2d49A1 THR 27 HA 0.40 0.27 1.09 -0.75 4.39 5.41 2d49A1 THR 27 HB 0.05 0.01 0.14 -0.04 4.32 4.48 2d49A1 THR 27 HG23 0.01 0.08 -0.13 -0.04 1.22 1.14 2d49A1 ALA 28 H -0.52 0.60 0.20 -0.55 8.40 8.14 2d49A1 ALA 28 HA -0.94 0.32 0.55 -0.75 4.34 3.53 2d49A1 ALA 28 HB3 -1.19 -0.00 -0.02 -0.04 1.41 0.15 2d49A1 LYS 29 H -0.53 0.11 0.21 -0.55 8.42 7.65 2d49A1 LYS 29 HA -0.29 0.19 0.95 -0.75 4.32 4.41 2d49A1 LYS 29 HB2 -0.73 0.12 0.11 -0.04 1.87 1.33 2d49A1 LYS 29 HB3 -1.16 -0.05 -0.03 -0.04 1.79 0.50 2d49A1 LYS 29 HG2 -0.48 -0.03 0.01 -0.04 1.46 0.91 2d49A1 LYS 29 HG3 -0.33 -0.04 0.10 -0.04 1.46 1.15 2d49A1 LYS 29 HD2 -0.20 0.01 -0.05 -0.04 1.69 1.41 2d49A1 LYS 29 HD3 -0.30 0.11 -0.20 -0.04 1.68 1.25 2d49A1 LYS 29 HE2 -0.20 0.09 -0.04 -0.04 2.99 2.79 2d49A1 LYS 29 HE3 -0.22 -0.07 -0.02 -0.04 2.99 2.64 2d49A1 TRP 30 H -0.17 0.13 0.07 -0.55 7.97 7.45 2d49A1 TRP 30 HA 0.01 -0.02 0.50 -0.75 4.62 4.36 2d49A1 TRP 30 HB2 0.08 -0.10 0.19 -0.04 3.23 3.35 2d49A1 TRP 30 HB3 0.01 0.18 0.04 -0.04 3.23 3.42 2d49A1 TRP 30 HD1 -0.05 0.03 -0.35 -0.04 7.22 6.80 2d49A1 TRP 30 HE1 -0.03 -0.05 -0.07 -0.04 10.20 10.01 2d49A1 TRP 30 HE3 0.00 0.02 -0.04 -0.04 7.59 7.54 2d49A1 TRP 30 HZ2 -0.01 -0.03 -0.06 -0.04 7.44 7.30 2d49A1 TRP 30 HZ3 -0.00 0.01 -0.02 -0.04 7.13 7.07 2d49A1 TRP 30 HH2 -0.00 -0.00 -0.03 -0.04 7.19 7.11 2d49A1 TRP 31 H 0.44 0.12 0.18 -0.55 7.97 8.16 2d49A1 TRP 31 HA 0.10 0.19 0.61 -0.75 4.62 4.76 2d49A1 TRP 31 HB2 0.03 -0.02 0.16 -0.04 3.23 3.36 2d49A1 TRP 31 HB3 -0.05 -0.02 0.15 -0.04 3.23 3.27 2d49A1 TRP 31 HD1 -0.03 -0.05 -0.38 -0.04 7.22 6.73 2d49A1 TRP 31 HE1 0.01 -0.04 -0.12 -0.04 10.20 10.01 2d49A1 TRP 31 HE3 0.03 -0.04 -0.02 -0.04 7.59 7.52 2d49A1 TRP 31 HZ2 0.01 -0.02 -0.04 -0.04 7.44 7.34 2d49A1 TRP 31 HZ3 0.01 0.01 -0.05 -0.04 7.13 7.06 2d49A1 TRP 31 HH2 0.00 0.00 -0.03 -0.04 7.19 7.12 2d49A1 THR 32 H -0.42 0.79 0.39 -0.55 8.28 8.49 2d49A1 THR 32 HA 0.13 0.03 0.69 -0.75 4.39 4.48 2d49A1 THR 32 HB 0.15 0.03 -0.14 -0.04 4.32 4.32 2d49A1 THR 32 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.12 2d49A1 GLN 33 H 0.13 0.10 0.08 -0.55 8.47 8.23 2d49A1 GLN 33 HA -0.01 0.12 0.68 -0.75 4.36 4.40 2d49A1 GLN 33 HB2 0.14 0.02 0.06 -0.04 2.15 2.32 2d49A1 GLN 33 HB3 0.12 -0.03 0.14 -0.04 2.02 2.21 2d49A1 GLN 33 HG2 0.19 -0.02 -0.08 -0.04 2.40 2.45 2d49A1 GLN 33 HG3 0.23 0.03 0.00 -0.04 2.39 2.60 2d49A1 GLN 33 HE21 0.03 -0.04 0.14 -0.04 6.97 7.06 2d49A1 GLN 33 HE22 0.04 0.04 0.05 -0.04 7.69 7.79 2d49A1 ASN 34 H 0.12 0.12 0.12 -0.55 8.53 8.34 2d49A1 ASN 34 HA 0.44 0.03 0.36 -0.75 4.76 4.84 2d49A1 ASN 34 HB2 0.26 -0.06 0.08 -0.04 2.88 3.12 2d49A1 ASN 34 HB3 0.06 0.32 0.28 -0.04 2.79 3.42 2d49A1 ASN 34 HD21 0.07 0.02 0.17 -0.04 7.03 7.25 2d49A1 ASN 34 HD22 0.08 0.00 0.07 -0.04 7.74 7.85 2d49A1 GLU 35 H 0.66 0.23 0.22 -0.55 8.60 9.17 2d49A1 GLU 35 HA 0.08 0.09 0.71 -0.75 4.29 4.42 2d49A1 GLU 35 HB2 0.24 0.08 -0.06 -0.04 2.09 2.31 2d49A1 GLU 35 HB3 0.06 -0.03 -0.11 -0.04 1.99 1.87 2d49A1 GLU 35 HG2 0.09 0.00 0.01 -0.04 2.34 2.40 2d49A1 GLU 35 HG3 0.16 0.04 -0.58 -0.04 2.34 1.92 2d49A1 ARG 36 H -0.22 0.13 0.07 -0.55 8.46 7.89 2d49A1 ARG 36 HA -1.19 0.10 0.42 -0.75 4.34 2.92 2d49A1 ARG 36 HB2 -0.26 -0.02 0.14 -0.04 1.90 1.72 2d49A1 ARG 36 HB3 -0.32 -0.03 0.04 -0.04 1.80 1.44 2d49A1 ARG 36 HG2 -0.45 0.07 -0.01 -0.04 1.67 1.24 2d49A1 ARG 36 HG3 -0.53 -0.01 0.02 -0.04 1.67 1.11 2d49A1 ARG 36 HD2 -0.14 -0.02 0.01 -0.04 3.22 3.03 2d49A1 ARG 36 HD3 -0.15 0.02 -0.01 -0.04 3.22 3.04 2d49A1 PRO 37 HA -0.41 0.02 0.40 -0.51 4.44 3.94 2d49A1 PRO 37 HB2 -1.50 0.02 -0.15 -0.04 2.28 0.61 2d49A1 PRO 37 HB3 -1.91 0.05 0.01 -0.04 2.02 0.14 2d49A1 PRO 37 HG2 -1.42 0.01 0.02 -0.04 2.03 0.59 2d49A1 PRO 37 HG3 -1.53 0.03 0.02 -0.04 2.03 0.51 2d49A1 PRO 37 HD2 -1.67 0.02 0.21 -0.04 3.68 2.21 2d49A1 PRO 37 HD3 -2.53 0.35 0.28 -0.04 3.65 1.71 2d49A1 GLY 38 H -0.22 0.25 0.09 -0.55 8.43 8.00 2d49A1 GLY 38 HA2 0.05 0.09 0.31 -0.51 4.01 3.95 2d49A1 GLY 38 HA3 -0.30 0.15 0.59 -0.51 4.01 3.94 2d49A1 THR 39 H -0.23 0.24 -0.75 -0.55 8.28 6.99 2d49A1 THR 39 HA -0.05 0.13 0.55 -0.75 4.39 4.27 2d49A1 THR 39 HB -0.13 0.09 -0.02 -0.04 4.32 4.22 2d49A1 THR 39 HG23 -0.05 -0.01 -0.01 -0.04 1.22 1.11 2d49A1 SER 40 H -0.05 0.06 -0.08 -0.55 8.46 7.85 2d49A1 SER 40 HA 0.01 0.23 0.92 -0.75 4.49 4.90 2d49A1 SER 40 HB2 0.01 0.09 -0.02 -0.04 3.95 3.98 2d49A1 SER 40 HB3 0.06 -0.15 -0.04 -0.04 3.93 3.76 2d49A1 ASP 41 H 0.03 0.18 0.10 -0.55 8.40 8.16 2d49A1 ASP 41 HA 0.00 0.15 0.25 -0.75 4.63 4.28 2d49A1 ASP 41 HB2 0.03 -0.04 0.02 -0.04 2.71 2.68 2d49A1 ASP 41 HB3 -0.03 0.05 0.01 -0.04 2.70 2.69 2d49A1 VAL 42 H 0.04 -0.06 -0.57 -0.55 8.24 7.11 2d49A1 VAL 42 HA -0.16 0.01 0.29 -0.75 4.13 3.51 2d49A1 VAL 42 HB 0.03 -0.04 -0.05 -0.04 2.12 2.02 2d49A1 VAL 42 HG13 -0.27 -0.01 -0.16 -0.04 0.97 0.48 2d49A1 VAL 42 HG23 0.22 -0.00 -0.03 -0.04 0.95 1.10 2d49A1 TRP 43 H 0.11 0.17 -0.23 -0.55 7.97 7.47 2d49A1 TRP 43 HA -0.03 0.23 0.63 -0.75 4.62 4.69 2d49A1 TRP 43 HB2 -0.26 -0.23 0.14 -0.04 3.23 2.84 2d49A1 TRP 43 HB3 -0.17 -0.01 -0.14 -0.04 3.23 2.87 2d49A1 TRP 43 HD1 -0.19 -0.02 -0.20 -0.04 7.22 6.77 2d49A1 TRP 43 HE1 0.08 0.07 -0.11 -0.04 10.20 10.19 2d49A1 TRP 43 HE3 0.03 -0.11 -0.62 -0.04 7.59 6.85 2d49A1 TRP 43 HZ2 -0.25 0.01 -0.09 -0.04 7.44 7.08 2d49A1 TRP 43 HZ3 -0.07 0.28 -0.06 -0.04 7.13 7.24 2d49A1 TRP 43 HH2 -0.53 -0.00 -0.31 -0.04 7.19 6.30 2d49A1 ALA 44 H 0.25 0.44 0.16 -0.55 8.40 8.70 2d49A1 ALA 44 HA 0.21 0.14 0.91 -0.75 4.34 4.84 2d49A1 ALA 44 HB3 0.02 0.06 -0.02 -0.04 1.41 1.43 2d49A1 ASP 45 H 0.08 0.15 0.14 -0.55 8.40 8.22 2d49A1 ASP 45 HA -0.35 0.19 0.58 -0.75 4.63 4.29 2d49A1 ASP 45 HB2 -0.21 0.04 0.12 -0.04 2.71 2.61 2d49A1 ASP 45 HB3 -0.34 -0.01 0.12 -0.04 2.70 2.42 2d49A1 LYS 46 H -0.08 0.69 0.44 -0.55 8.42 8.92 2d49A1 LYS 46 HA -0.02 0.18 0.88 -0.75 4.32 4.60 2d49A1 LYS 46 HB2 0.03 0.06 0.04 -0.04 1.87 1.95 2d49A1 LYS 46 HB3 0.01 -0.03 0.01 -0.04 1.79 1.75 2d49A1 LYS 46 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 2d49A1 LYS 46 HG3 -0.00 -0.03 0.19 -0.04 1.46 1.58 2d49A1 LYS 46 HD2 -0.01 0.03 0.05 -0.04 1.69 1.72 2d49A1 LYS 46 HD3 -0.00 0.04 -0.01 -0.04 1.68 1.67 2d49A1 LYS 46 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.95 2d49A1 LYS 46 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.93 2d49A1 GLY 47 H -0.09 0.16 -0.04 -0.55 8.43 7.90 2d49A1 GLY 47 HA2 -0.04 0.03 0.27 -0.51 4.01 3.76 2d49A1 GLY 47 HA3 -0.03 0.19 0.77 -0.51 4.01 4.43 2d49A1 ALA 48 H -0.03 0.20 0.19 -0.55 8.40 8.22 2d49A1 ALA 48 HA -0.06 0.07 1.08 -0.75 4.34 4.68 2d49A1 ALA 48 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 2d49A1 CYS 49 H -0.03 0.64 0.40 -0.55 8.50 8.96 2d49A1 CYS 49 HA -0.01 0.18 0.92 -0.75 4.58 4.91 2d49A1 CYS 49 HB2 -0.01 -0.01 -0.31 -0.04 2.97 2.59 2d49A1 CYS 49 HB3 -0.02 -0.00 -0.36 -0.04 2.97 2.55 2d49A1 GLY 50 H -0.01 0.47 0.23 -0.55 8.43 8.58 2d49A1 GLY 50 HA2 -0.01 0.08 0.83 -0.51 4.01 4.40 2d49A1 GLY 50 HA3 -0.01 0.03 0.33 -0.51 4.01 3.85 2d49A1 THR 51 H -0.01 0.27 0.21 -0.55 8.28 8.21 2d49A1 THR 51 HA -0.01 0.13 0.47 -0.75 4.39 4.23 2d49A1 THR 51 HB -0.01 0.02 -0.13 -0.04 4.32 4.15 2d49A1 THR 51 HG23 -0.01 0.02 0.02 -0.04 1.22 1.21 2d49A1 GLY 52 H -0.01 0.19 0.14 -0.55 8.43 8.21 2d49A1 GLY 52 HA2 -0.01 0.15 0.95 -0.51 4.01 4.59 2d49A1 GLY 52 HA3 -0.01 0.04 0.29 -0.51 4.01 3.83 2d49A1 SER 53 H -0.01 0.12 0.07 -0.55 8.46 8.09 2d49A1 SER 53 HA -0.01 0.24 0.67 -0.75 4.49 4.63 2d49A1 SER 53 HB2 -0.01 0.01 0.04 -0.04 3.95 3.95 2d49A1 SER 53 HB3 -0.02 0.04 0.00 -0.04 3.93 3.91